# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_fwc3
_database_code_depnum_ccdc_archive 'CCDC 1438740'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
7-(2-(diphenylphosphino)phenyl)-7H-benzo[c]carbazole
_chemical_name_common            ?
_chemical_melting_point          421
_chemical_formula_moiety         'C34 H24 N P'
_chemical_formula_sum            'C34 H24 N P'
_chemical_formula_weight         477.51

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9764(5)
_cell_length_b                   11.8382(6)
_cell_length_c                   12.5698(6)
_cell_angle_alpha                115.716(2)
_cell_angle_beta                 100.125(2)
_cell_angle_gamma                93.876(2)
_cell_volume                     1299.22(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9417
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      29.42

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7174
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SAINT; Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8_VENTURE PHOTO 100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            115406
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         30.60
_reflns_number_total             7967
_reflns_number_gt                6107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0811P)²+0.3970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7967
_refine_ls_number_parameters     326
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.28208(4) 0.70250(3) 0.44492(3) 0.05701(10) Uani 1 1 d . . .
N1 N 0.20001(10) 0.62578(9) 0.17568(9) 0.0480(2) Uani 1 1 d . . .
C1 C 0.25370(12) 0.53969(10) 0.32060(10) 0.0449(3) Uani 1 1 d . . .
C2 C 0.21416(12) 0.52012(11) 0.20077(10) 0.0446(3) Uani 1 1 d . . .
C3 C 0.18972(15) 0.39900(13) 0.10440(11) 0.0555(3) Uani 1 1 d . . .
H3A H 0.1631 0.3878 0.0253 0.067 Uiso 1 1 calc R . .
C4 C 0.20478(15) 0.29542(12) 0.12578(12) 0.0581(4) Uani 1 1 d . . .
H4A H 0.1894 0.2143 0.0611 0.070 Uiso 1 1 calc R . .
C5 C 0.24267(14) 0.31215(11) 0.24295(12) 0.0524(3) Uani 1 1 d . . .
H5A H 0.2520 0.2422 0.2576 0.063 Uiso 1 1 calc R . .
C6 C 0.26679(14) 0.43267(11) 0.33879(11) 0.0510(3) Uani 1 1 d . . .
H6A H 0.2925 0.4426 0.4175 0.061 Uiso 1 1 calc R . .
C7 C 0.29503(12) 0.68081(12) 0.13705(10) 0.0467(3) Uani 1 1 d . . .
C8 C 0.42036(14) 0.64473(15) 0.11146(13) 0.0601(4) Uani 1 1 d . . .
H8A H 0.4496 0.5743 0.1173 0.072 Uiso 1 1 calc R . .
C9 C 0.49873(15) 0.71728(17) 0.07733(15) 0.0712(5) Uani 1 1 d . . .
H9A H 0.5829 0.6956 0.0598 0.085 Uiso 1 1 calc R . .
C10 C 0.45537(16) 0.82172(17) 0.06842(15) 0.0713(4) Uani 1 1 d . . .
H10A H 0.5114 0.8691 0.0455 0.086 Uiso 1 1 calc R . .
C11 C 0.33109(14) 0.85769(14) 0.09258(13) 0.0581(3) Uani 1 1 d . . .
H11A H 0.3033 0.9282 0.0858 0.070 Uiso 1 1 calc R . .
C12 C 0.24745(12) 0.78597(11) 0.12758(10) 0.0441(3) Uani 1 1 d . . .
C13 C 0.11668(11) 0.79423(10) 0.16231(9) 0.0406(2) Uani 1 1 d . . .
C14 C 0.01923(12) 0.87904(10) 0.17373(10) 0.0433(3) Uani 1 1 d . . .
C15 C 0.03190(15) 0.98170(12) 0.14494(13) 0.0561(3) Uani 1 1 d . . .
H15A H 0.1082 0.9969 0.1170 0.067 Uiso 1 1 calc R . .
C16 C -0.06624(18) 1.05903(14) 0.15760(16) 0.0695(4) Uani 1 1 d . . .
H16A H -0.0559 1.1258 0.1378 0.083 Uiso 1 1 calc R . .
C17 C -0.18080(18) 1.03926(15) 0.19951(17) 0.0739(5) Uani 1 1 d . . .
H17A H -0.2469 1.0924 0.2077 0.089 Uiso 1 1 calc R . .
C18 C -0.19625(16) 0.94158(15) 0.22877(14) 0.0650(4) Uani 1 1 d . . .
H18A H -0.2727 0.9296 0.2579 0.078 Uiso 1 1 calc R . .
C19 C -0.09845(13) 0.85820(12) 0.21581(11) 0.0493(3) Uani 1 1 d . . .
C20 C -0.11800(13) 0.75392(14) 0.24203(12) 0.0558(3) Uani 1 1 d . . .
H20A H -0.1966 0.7410 0.2682 0.067 Uiso 1 1 calc R . .
C21 C -0.02597(13) 0.67240(12) 0.23014(11) 0.0526(3) Uani 1 1 d . . .
H21A H -0.0405 0.6043 0.2473 0.063 Uiso 1 1 calc R . .
C22 C 0.09209(12) 0.69451(11) 0.19096(10) 0.0432(2) Uani 1 1 d . . .
C23 C 0.46829(16) 0.74951(11) 0.47184(11) 0.0555(3) Uani 1 1 d . . .
C24 C 0.56010(16) 0.66856(13) 0.42677(13) 0.0599(3) Uani 1 1 d . . .
H24A H 0.5270 0.5827 0.3765 0.072 Uiso 1 1 calc R . .
C25 C 0.70009(19) 0.71214(17) 0.45456(15) 0.0742(4) Uani 1 1 d . . .
H25A H 0.7599 0.6557 0.4234 0.089 Uiso 1 1 calc R . .
C26 C 0.7508(2) 0.8384(2) 0.52804(16) 0.0926(6) Uani 1 1 d . . .
H26A H 0.8449 0.8680 0.5468 0.111 Uiso 1 1 calc R . .
C27 C 0.6625(3) 0.91991(19) 0.57313(18) 0.1018(7) Uani 1 1 d . . .
H27A H 0.6969 1.0056 0.6231 0.122 Uiso 1 1 calc R . .
C28 C 0.5223(2) 0.87773(15) 0.54605(16) 0.0831(6) Uani 1 1 d . . .
H28A H 0.4635 0.9352 0.5775 0.100 Uiso 1 1 calc R . .
C29 C 0.27037(14) 0.66825(12) 0.57248(11) 0.0531(3) Uani 1 1 d U . .
C30 C 0.38347(15) 0.67316(14) 0.65617(12) 0.0587(3) Uani 1 1 d U . .
H30A H 0.4717 0.6912 0.6470 0.070 Uiso 1 1 calc R . .
C31 C 0.36808(18) 0.65164(17) 0.75364(14) 0.0714(4) Uani 1 1 d U . .
H31A H 0.4459 0.6562 0.8092 0.086 Uiso 1 1 calc R . .
C32 C 0.2400(2) 0.62390(17) 0.76905(16) 0.0781(4) Uani 1 1 d U . .
H32A H 0.2303 0.6096 0.8346 0.094 Uiso 1 1 calc R . .
C33 C 0.12612(18) 0.61743(16) 0.68675(17) 0.0783(4) Uani 1 1 d U . .
H33A H 0.0385 0.5977 0.6961 0.094 Uiso 1 1 calc R . .
C34 C 0.14022(16) 0.63998(15) 0.58956(16) 0.0698(3) Uani 1 1 d U . .
H34A H 0.0618 0.6362 0.5350 0.084 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C23 1.8306(16) . ?
P1 C29 1.8364(16) . ?
P1 C1 1.8423(11) . ?
N1 C7 1.3826(17) . ?
N1 C22 1.3833(16) . ?
N1 C2 1.4264(16) . ?
C1 C6 1.3920(18) . ?
C1 C2 1.3978(17) . ?
C2 C3 1.3872(16) . ?
C3 C4 1.377(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.3802(16) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.3941(19) . ?
C7 C12 1.4064(18) . ?
C8 C9 1.371(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.379(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.4030(19) . ?
C11 H11A 0.9300 . ?
C12 C13 1.4431(16) . ?
C13 C22 1.3944(17) . ?
C13 C14 1.4247(17) . ?
C14 C15 1.4145(19) . ?
C14 C19 1.4182(18) . ?
C15 C16 1.368(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.364(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.414(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.419(2) . ?
C20 C21 1.356(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.4044(18) . ?
C21 H21A 0.9300 . ?
C23 C24 1.381(2) . ?
C23 C28 1.3958(19) . ?
C24 C25 1.383(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.371(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.358(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.383(3) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.3798(19) . ?
C29 C34 1.395(2) . ?
C30 C31 1.386(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.365(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.369(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.386(3) . ?
C33 H33A 0.9300 . ?
C34 H34A 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
C23 P1 C29 101.83(6) . . ?
C23 P1 C1 101.76(6) . . ?
C29 P1 C1 100.22(6) . . ?
C7 N1 C22 108.14(10) . . ?
C7 N1 C2 125.79(11) . . ?
C22 N1 C2 126.01(11) . . ?
C6 C1 C2 117.18(10) . . ?
C6 C1 P1 123.61(9) . . ?
C2 C1 P1 119.19(9) . . ?
C3 C2 C1 121.16(12) . . ?
C3 C2 N1 118.77(11) . . ?
C1 C2 N1 120.06(10) . . ?
C4 C3 C2 120.06(12) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 119.86(11) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.04(13) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 121.69(12) . . ?
C5 C6 H6A 119.2 . . ?
C1 C6 H6A 119.2 . . ?
N1 C7 C8 128.38(13) . . ?
N1 C7 C12 109.07(11) . . ?
C8 C7 C12 122.55(13) . . ?
C9 C8 C7 117.33(15) . . ?
C9 C8 H8A 121.3 . . ?
C7 C8 H8A 121.3 . . ?
C8 C9 C10 121.42(14) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C11 C10 C9 121.75(15) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 118.74(15) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C11 C12 C7 118.21(12) . . ?
C11 C12 C13 135.16(12) . . ?
C7 C12 C13 106.61(11) . . ?
C22 C13 C14 119.28(11) . . ?
C22 C13 C12 106.43(10) . . ?
C14 C13 C12 134.28(11) . . ?
C15 C14 C19 118.11(12) . . ?
C15 C14 C13 124.23(12) . . ?
C19 C14 C13 117.66(11) . . ?
C16 C15 C14 121.04(15) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120.88(16) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 119.76(15) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 121.41(15) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C18 C19 C14 118.78(13) . . ?
C18 C19 C20 121.04(13) . . ?
C14 C19 C20 120.17(12) . . ?
C21 C20 C19 122.23(12) . . ?
C21 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
C20 C21 C22 117.66(12) . . ?
C20 C21 H21A 121.2 . . ?
C22 C21 H21A 121.2 . . ?
N1 C22 C13 109.76(11) . . ?
N1 C22 C21 127.27(12) . . ?
C13 C22 C21 122.98(11) . . ?
C24 C23 C28 117.31(16) . . ?
C24 C23 P1 125.55(10) . . ?
C28 C23 P1 117.12(14) . . ?
C23 C24 C25 121.57(14) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C26 C25 C24 120.10(19) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 119.39(19) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 121.16(17) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C27 C28 C23 120.47(19) . . ?
C27 C28 H28A 119.8 . . ?
C23 C28 H28A 119.8 . . ?
C30 C29 C34 117.31(15) . . ?
C30 C29 P1 123.84(12) . . ?
C34 C29 P1 118.81(12) . . ?
C29 C30 C31 121.23(15) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C32 C31 C30 120.78(16) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C33 119.15(18) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C32 C33 C34 120.58(16) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C33 C34 C29 120.93(15) . . ?
C33 C34 H34A 119.5 . . ?
C29 C34 H34A 119.5 . . ?

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
C23 P1 C1 C6 87.11(12) . . . . ?
C29 P1 C1 C6 -17.39(13) . . . . ?
C23 P1 C1 C2 -94.20(11) . . . . ?
C29 P1 C1 C2 161.31(10) . . . . ?
C6 C1 C2 C3 -0.27(19) . . . . ?
P1 C1 C2 C3 -179.05(10) . . . . ?
C6 C1 C2 N1 -179.45(11) . . . . ?
P1 C1 C2 N1 1.77(16) . . . . ?
C7 N1 C2 C3 -77.85(15) . . . . ?
C22 N1 C2 C3 105.29(14) . . . . ?
C7 N1 C2 C1 101.34(14) . . . . ?
C22 N1 C2 C1 -75.52(15) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
N1 C2 C3 C4 178.94(12) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
P1 C1 C6 C5 179.08(11) . . . . ?
C22 N1 C7 C8 179.21(12) . . . . ?
C2 N1 C7 C8 1.88(19) . . . . ?
C22 N1 C7 C12 0.04(12) . . . . ?
C2 N1 C7 C12 -177.29(10) . . . . ?
N1 C7 C8 C9 -178.30(12) . . . . ?
C12 C7 C8 C9 0.77(19) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C11 C12 C7 0.36(18) . . . . ?
C10 C11 C12 C13 178.19(13) . . . . ?
N1 C7 C12 C11 178.33(10) . . . . ?
C8 C7 C12 C11 -0.90(17) . . . . ?
N1 C7 C12 C13 -0.08(12) . . . . ?
C8 C7 C12 C13 -179.30(11) . . . . ?
C11 C12 C13 C22 -177.92(13) . . . . ?
C7 C12 C13 C22 0.09(11) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C7 C12 C13 C14 178.72(11) . . . . ?
C22 C13 C14 C15 -178.66(10) . . . . ?
C12 C13 C14 C15 2.85(19) . . . . ?
C22 C13 C14 C19 0.83(15) . . . . ?
C12 C13 C14 C19 -177.66(11) . . . . ?
C19 C14 C15 C16 0.18(18) . . . . ?
C13 C14 C15 C16 179.67(12) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C14 1.3(2) . . . . ?
C17 C18 C19 C20 -177.55(14) . . . . ?
C15 C14 C19 C18 -0.92(16) . . . . ?
C13 C14 C19 C18 179.56(11) . . . . ?
C15 C14 C19 C20 177.92(11) . . . . ?
C13 C14 C19 C20 -1.60(16) . . . . ?
C18 C19 C20 C21 179.87(12) . . . . ?
C14 C19 C20 C21 1.05(18) . . . . ?
C19 C20 C21 C22 0.31(19) . . . . ?
C7 N1 C22 C13 0.02(12) . . . . ?
C2 N1 C22 C13 177.34(10) . . . . ?
C7 N1 C22 C21 -179.42(11) . . . . ?
C2 N1 C22 C21 -2.10(18) . . . . ?
C14 C13 C22 N1 -178.94(9) . . . . ?
C12 C13 C22 N1 -0.06(12) . . . . ?
C14 C13 C22 C21 0.53(16) . . . . ?
C12 C13 C22 C21 179.41(10) . . . . ?
C20 C21 C22 N1 178.26(11) . . . . ?
C20 C21 C22 C13 -1.11(17) . . . . ?
C29 P1 C23 C24 90.27(13) . . . . ?
C1 P1 C23 C24 -12.95(14) . . . . ?
C29 P1 C23 C28 -88.48(13) . . . . ?
C1 P1 C23 C28 168.29(13) . . . . ?
C28 C23 C24 C25 0.5(2) . . . . ?
P1 C23 C24 C25 -178.25(12) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 C23 0.4(3) . . . . ?
C24 C23 C28 C27 -0.6(3) . . . . ?
P1 C23 C28 C27 178.30(16) . . . . ?
C23 P1 C29 C30 -3.49(13) . . . . ?
C1 P1 C29 C30 100.95(12) . . . . ?
C23 P1 C29 C34 174.07(11) . . . . ?
C1 P1 C29 C34 -81.49(11) . . . . ?
C34 C29 C30 C31 -0.4(2) . . . . ?
P1 C29 C30 C31 177.19(12) . . . . ?
C29 C30 C31 C32 0.5(2) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C29 0.8(2) . . . . ?
C30 C29 C34 C33 -0.2(2) . . . . ?
P1 C29 C34 C33 -177.94(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.60
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.104

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/hexane'
_chemical_properties_physical    Air-sensitive
