# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_301PMTN
_database_code_depnum_ccdc_archive 'CCDC 1819535'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'7-(diphenylaminophenyl)benzo[b]phosphole oxide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 N O P'
_chemical_formula_weight         621.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9250(4)
_cell_length_b                   10.1565(3)
_cell_length_c                   17.6017(7)
_cell_angle_alpha                100.8870(10)
_cell_angle_beta                 93.3470(10)
_cell_angle_gamma                112.723(2)
_cell_volume                     1590.15(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9080
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   0.6998
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6998
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker QUEST D8 Photon CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            14419
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7030
_reflns_number_gt                5987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1586P)²+1.2806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7030
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.2269
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.51170(6) 0.26459(6) 0.21948(3) 0.01205(18) Uani 1 1 d . . . . .
O1 O 0.45726(17) 0.11102(16) 0.22904(10) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.5642(2) 0.4117(2) 0.30725(12) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.7138(2) 0.5061(2) 0.30898(13) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.7811(2) 0.4641(2) 0.24010(12) 0.0135(4) Uani 1 1 d . . . . .
C4 C 0.6900(2) 0.3412(2) 0.18809(13) 0.0136(4) Uani 1 1 d . . . . .
C5 C 0.4842(2) 0.4440(2) 0.36487(13) 0.0143(4) Uani 1 1 d . . . . .
C6 C 0.5570(2) 0.5720(2) 0.42424(13) 0.0161(4) Uani 1 1 d . . . . .
H6A H 0.5034 0.5984 0.4629 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7055(2) 0.6610(2) 0.42773(13) 0.0184(5) Uani 1 1 d . . . . .
H7A H 0.7530 0.7443 0.4699 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7849(2) 0.6285(2) 0.36977(14) 0.0179(5) Uani 1 1 d . . . . .
H8A H 0.8863 0.6894 0.3719 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3838(2) 0.2895(2) 0.15195(12) 0.0130(4) Uani 1 1 d . . . . .
C10 C 0.4325(2) 0.3956(2) 0.10799(13) 0.0149(4) Uani 1 1 d . . . . .
H10A H 0.5348 0.4563 0.1133 0.018 Uiso 1 1 calc R U . . .
C11 C 0.3325(3) 0.4131(3) 0.05658(15) 0.0203(5) Uani 1 1 d . . . . .
H11A H 0.3660 0.4863 0.0273 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1827(3) 0.3228(3) 0.04808(14) 0.0216(5) Uani 1 1 d . . . . .
H12A H 0.1142 0.3344 0.0128 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1336(2) 0.2168(3) 0.09070(15) 0.0216(5) Uani 1 1 d . . . . .
H13A H 0.0314 0.1552 0.0843 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2331(2) 0.1995(2) 0.14320(14) 0.0175(4) Uani 1 1 d . . . . .
H14A H 0.1987 0.1270 0.1728 0.021 Uiso 1 1 calc R U . . .
C15 C 0.9375(2) 0.5552(2) 0.23398(12) 0.0135(4) Uani 1 1 d . . . . .
C16 C 0.9807(2) 0.7024(2) 0.23130(13) 0.0169(4) Uani 1 1 d . . . . .
H16A H 0.9106 0.7449 0.2341 0.020 Uiso 1 1 calc R U . . .
C17 C 1.1262(3) 0.7868(2) 0.22458(13) 0.0175(4) Uani 1 1 d . . . . .
H17A H 1.1545 0.8861 0.2216 0.021 Uiso 1 1 calc R U . . .
C18 C 1.2310(2) 0.7261(3) 0.22217(14) 0.0198(5) Uani 1 1 d . . . . .
H18A H 1.3307 0.7842 0.2184 0.024 Uiso 1 1 calc R U . . .
C19 C 1.1881(2) 0.5805(3) 0.22532(15) 0.0205(5) Uani 1 1 d . . . . .
H19A H 1.2589 0.5387 0.2238 0.025 Uiso 1 1 calc R U . . .
C20 C 1.0415(2) 0.4945(3) 0.23064(14) 0.0180(5) Uani 1 1 d . . . . .
H20A H 1.0129 0.3944 0.2320 0.022 Uiso 1 1 calc R U . . .
C21 C 0.7184(2) 0.2771(2) 0.11070(13) 0.0139(4) Uani 1 1 d . . . . .
C22 C 0.7896(2) 0.3664(3) 0.06108(13) 0.0177(4) Uani 1 1 d . . . . .
H22A H 0.8257 0.4700 0.0781 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8075(3) 0.3042(3) -0.01279(14) 0.0218(5) Uani 1 1 d . . . . .
H23A H 0.8545 0.3654 -0.0465 0.026 Uiso 1 1 calc R U . . .
C24 C 0.7569(3) 0.1526(3) -0.03775(15) 0.0241(5) Uani 1 1 d . . . . .
H24A H 0.7699 0.1103 -0.0882 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6873(3) 0.0633(3) 0.01146(14) 0.0211(5) Uani 1 1 d . . . . .
H25A H 0.6538 -0.0401 -0.0052 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6666(2) 0.1246(2) 0.08464(14) 0.0185(5) Uani 1 1 d . . . . .
H26A H 0.6169 0.0627 0.1175 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3267(2) 0.3509(2) 0.36599(13) 0.0147(4) Uani 1 1 d . . . . .
C28 C 0.2292(2) 0.4162(2) 0.38668(13) 0.0170(4) Uani 1 1 d . . . . .
H28A H 0.2653 0.5202 0.4009 0.020 Uiso 1 1 calc R U . . .
C29 C 0.0805(2) 0.3324(3) 0.38688(14) 0.0188(5) Uani 1 1 d . . . . .
H29A H 0.0157 0.3788 0.4006 0.023 Uiso 1 1 calc R U . . .
C30 C 0.0268(2) 0.1795(3) 0.36674(13) 0.0177(5) Uani 1 1 d . . . . .
C31 C 0.1243(3) 0.1134(2) 0.35098(13) 0.0181(5) Uani 1 1 d . . . . .
H31A H 0.0894 0.0096 0.3409 0.022 Uiso 1 1 calc R U . . .
C32 C 0.2725(2) 0.1972(2) 0.34977(13) 0.0159(4) Uani 1 1 d . . . . .
H32A H 0.3375 0.1503 0.3379 0.019 Uiso 1 1 calc R U . . .
N1 N -0.1267(2) 0.0913(2) 0.35969(12) 0.0222(5) Uani 1 1 d . . . . .
C33 C -0.2053(2) 0.1210(2) 0.42056(13) 0.0170(4) Uani 1 1 d . . . . .
C34 C -0.3389(3) 0.1327(3) 0.40432(15) 0.0203(5) Uani 1 1 d . . . . .
H34A H -0.3797 0.1199 0.3519 0.024 Uiso 1 1 calc R U . . .
C35 C -0.4118(3) 0.1636(3) 0.46618(15) 0.0217(5) Uani 1 1 d . . . . .
H35A H -0.5037 0.1699 0.4554 0.026 Uiso 1 1 calc R U . . .
C36 C -0.3526(3) 0.1850(3) 0.54312(15) 0.0221(5) Uani 1 1 d . . . . .
H36A H -0.4031 0.2064 0.5847 0.027 Uiso 1 1 calc R U . . .
C37 C -0.2186(3) 0.1750(3) 0.55863(15) 0.0239(5) Uani 1 1 d . . . . .
H37A H -0.1764 0.1909 0.6111 0.029 Uiso 1 1 calc R U . . .
C38 C -0.1464(3) 0.1419(3) 0.49782(15) 0.0236(5) Uani 1 1 d . . . . .
H38A H -0.0557 0.1333 0.5089 0.028 Uiso 1 1 calc R U . . .
C39 C -0.1981(2) -0.0125(2) 0.28856(14) 0.0170(4) Uani 1 1 d . . . . .
C40 C -0.1410(3) 0.0065(2) 0.21956(14) 0.0195(5) Uani 1 1 d . . . . .
H40A H -0.0554 0.0917 0.2196 0.023 Uiso 1 1 calc R U . . .
C41 C -0.2080(3) -0.0984(3) 0.15014(14) 0.0216(5) Uani 1 1 d . . . . .
H41A H -0.1664 -0.0857 0.1034 0.026 Uiso 1 1 calc R U . . .
C42 C -0.3352(3) -0.2214(3) 0.14878(15) 0.0233(5) Uani 1 1 d . . . . .
H42A H -0.3822 -0.2920 0.1012 0.028 Uiso 1 1 calc R U . . .
C43 C -0.3928(2) -0.2400(3) 0.21768(16) 0.0230(5) Uani 1 1 d . . . . .
H43A H -0.4798 -0.3242 0.2171 0.028 Uiso 1 1 calc R U . . .
C44 C -0.3253(2) -0.1377(3) 0.28738(14) 0.0188(5) Uani 1 1 d . . . . .
H44A H -0.3653 -0.1525 0.3343 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4872(16) . ?
P1 C4 1.804(2) . ?
P1 C9 1.809(2) . ?
P1 C1 1.823(2) . ?
C1 C5 1.392(3) . ?
C1 C2 1.417(3) . ?
C2 C8 1.386(3) . ?
C2 C3 1.490(3) . ?
C3 C4 1.346(3) . ?
C3 C15 1.491(3) . ?
C4 C21 1.486(3) . ?
C5 C6 1.406(3) . ?
C5 C27 1.485(3) . ?
C6 C7 1.390(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.397(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.389(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.391(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.392(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.397(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.397(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.400(3) . ?
C21 C26 1.401(3) . ?
C22 C23 1.387(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.399(3) . ?
C27 C32 1.405(3) . ?
C28 C29 1.391(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.398(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(3) . ?
C30 N1 1.421(3) . ?
C31 C32 1.390(3) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
N1 C39 1.415(3) . ?
N1 C33 1.416(3) . ?
C33 C38 1.392(3) . ?
C33 C34 1.394(3) . ?
C34 C35 1.395(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(3) . ?
C39 C44 1.399(3) . ?
C40 C41 1.392(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.386(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.385(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C4 117.91(9) . . ?
O1 P1 C9 111.90(9) . . ?
C4 P1 C9 106.03(10) . . ?
O1 P1 C1 118.05(10) . . ?
C4 P1 C1 92.80(10) . . ?
C9 P1 C1 108.14(9) . . ?
C5 C1 C2 120.43(19) . . ?
C5 C1 P1 131.90(16) . . ?
C2 C1 P1 107.61(15) . . ?
C8 C2 C1 120.8(2) . . ?
C8 C2 C3 124.92(19) . . ?
C1 C2 C3 114.29(18) . . ?
C4 C3 C2 114.25(19) . . ?
C4 C3 C15 125.86(19) . . ?
C2 C3 C15 119.88(18) . . ?
C3 C4 C21 127.66(19) . . ?
C3 C4 P1 111.00(16) . . ?
C21 C4 P1 121.12(15) . . ?
C1 C5 C6 117.75(19) . . ?
C1 C5 C27 123.21(19) . . ?
C6 C5 C27 119.04(19) . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C2 C8 C7 119.0(2) . . ?
C2 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C10 C9 C14 119.42(19) . . ?
C10 C9 P1 121.38(16) . . ?
C14 C9 P1 119.20(17) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C9 119.7(2) . . ?
C13 C14 H14A 120.2 . . ?
C9 C14 H14A 120.2 . . ?
C20 C15 C16 119.4(2) . . ?
C20 C15 C3 120.35(19) . . ?
C16 C15 C3 120.27(18) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C15 C20 C19 120.2(2) . . ?
C15 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 C4 121.05(19) . . ?
C26 C21 C4 120.0(2) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
C28 C27 C32 118.1(2) . . ?
C28 C27 C5 119.94(19) . . ?
C32 C27 C5 121.89(19) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 N1 119.8(2) . . ?
C29 C30 N1 120.7(2) . . ?
C30 C31 C32 120.8(2) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
C39 N1 C33 122.26(18) . . ?
C39 N1 C30 118.54(19) . . ?
C33 N1 C30 118.86(19) . . ?
C38 C33 C34 119.7(2) . . ?
C38 C33 N1 119.3(2) . . ?
C34 C33 N1 121.0(2) . . ?
C33 C34 C35 119.0(2) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 119.2(2) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C33 120.7(2) . . ?
C37 C38 H38A 119.7 . . ?
C33 C38 H38A 119.7 . . ?
C40 C39 C44 119.1(2) . . ?
C40 C39 N1 120.5(2) . . ?
C44 C39 N1 120.4(2) . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C43 C42 C41 119.1(2) . . ?
C43 C42 H42A 120.4 . . ?
C41 C42 H42A 120.4 . . ?
C42 C43 C44 120.9(2) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C43 C44 C39 119.9(2) . . ?
C43 C44 H44A 120.0 . . ?
C39 C44 H44A 120.0 . . ?

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
O1 P1 C1 C5 -61.2(2) . . . . ?
C4 P1 C1 C5 174.9(2) . . . . ?
C9 P1 C1 C5 67.1(2) . . . . ?
O1 P1 C1 C2 121.80(15) . . . . ?
C4 P1 C1 C2 -2.05(16) . . . . ?
C9 P1 C1 C2 -109.93(15) . . . . ?
C5 C1 C2 C8 3.0(3) . . . . ?
P1 C1 C2 C8 -179.64(17) . . . . ?
C5 C1 C2 C3 -175.13(19) . . . . ?
P1 C1 C2 C3 2.3(2) . . . . ?
C8 C2 C3 C4 -179.4(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C8 C2 C3 C15 1.2(3) . . . . ?
C1 C2 C3 C15 179.24(18) . . . . ?
C2 C3 C4 C21 174.39(19) . . . . ?
C15 C3 C4 C21 -6.3(4) . . . . ?
C2 C3 C4 P1 -0.3(2) . . . . ?
C15 C3 C4 P1 179.05(16) . . . . ?
O1 P1 C4 C3 -122.59(16) . . . . ?
C9 P1 C4 C3 111.15(16) . . . . ?
C1 P1 C4 C3 1.37(17) . . . . ?
O1 P1 C4 C21 62.32(19) . . . . ?
C9 P1 C4 C21 -63.93(18) . . . . ?
C1 P1 C4 C21 -173.72(17) . . . . ?
C2 C1 C5 C6 -0.4(3) . . . . ?
P1 C1 C5 C6 -177.03(17) . . . . ?
C2 C1 C5 C27 179.17(19) . . . . ?
P1 C1 C5 C27 2.5(3) . . . . ?
C1 C5 C6 C7 -2.6(3) . . . . ?
C27 C5 C6 C7 177.9(2) . . . . ?
C5 C6 C7 C8 2.9(3) . . . . ?
C1 C2 C8 C7 -2.6(3) . . . . ?
C3 C2 C8 C7 175.3(2) . . . . ?
C6 C7 C8 C2 -0.3(3) . . . . ?
O1 P1 C9 C10 -151.40(17) . . . . ?
C4 P1 C9 C10 -21.6(2) . . . . ?
C1 P1 C9 C10 76.9(2) . . . . ?
O1 P1 C9 C14 28.1(2) . . . . ?
C4 P1 C9 C14 157.90(17) . . . . ?
C1 P1 C9 C14 -103.61(18) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
P1 C9 C10 C11 -179.88(17) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C9 -0.6(4) . . . . ?
C10 C9 C14 C13 0.1(3) . . . . ?
P1 C9 C14 C13 -179.41(18) . . . . ?
C4 C3 C15 C20 -59.8(3) . . . . ?
C2 C3 C15 C20 119.5(2) . . . . ?
C4 C3 C15 C16 119.9(2) . . . . ?
C2 C3 C15 C16 -60.7(3) . . . . ?
C20 C15 C16 C17 0.6(3) . . . . ?
C3 C15 C16 C17 -179.2(2) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
C3 C15 C20 C19 -179.7(2) . . . . ?
C18 C19 C20 C15 -0.9(4) . . . . ?
C3 C4 C21 C22 -41.0(3) . . . . ?
P1 C4 C21 C22 133.21(19) . . . . ?
C3 C4 C21 C26 142.4(2) . . . . ?
P1 C4 C21 C26 -43.4(3) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
C4 C21 C22 C23 -176.3(2) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C21 -1.4(4) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
C4 C21 C26 C25 177.5(2) . . . . ?
C1 C5 C27 C28 -139.6(2) . . . . ?
C6 C5 C27 C28 39.9(3) . . . . ?
C1 C5 C27 C32 43.0(3) . . . . ?
C6 C5 C27 C32 -137.5(2) . . . . ?
C32 C27 C28 C29 -3.8(3) . . . . ?
C5 C27 C28 C29 178.7(2) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C31 3.5(3) . . . . ?
C28 C29 C30 N1 -174.4(2) . . . . ?
C29 C30 C31 C32 -4.4(3) . . . . ?
N1 C30 C31 C32 173.5(2) . . . . ?
C30 C31 C32 C27 1.2(3) . . . . ?
C28 C27 C32 C31 2.9(3) . . . . ?
C5 C27 C32 C31 -179.7(2) . . . . ?
C31 C30 N1 C39 -53.5(3) . . . . ?
C29 C30 N1 C39 124.3(2) . . . . ?
C31 C30 N1 C33 133.1(2) . . . . ?
C29 C30 N1 C33 -49.1(3) . . . . ?
C39 N1 C33 C38 139.8(2) . . . . ?
C30 N1 C33 C38 -47.0(3) . . . . ?
C39 N1 C33 C34 -41.6(3) . . . . ?
C30 N1 C33 C34 131.6(2) . . . . ?
C38 C33 C34 C35 -0.8(3) . . . . ?
N1 C33 C34 C35 -179.4(2) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C36 C37 C38 C33 1.2(4) . . . . ?
C34 C33 C38 C37 -0.4(4) . . . . ?
N1 C33 C38 C37 178.3(2) . . . . ?
C33 N1 C39 C40 148.9(2) . . . . ?
C30 N1 C39 C40 -24.3(3) . . . . ?
C33 N1 C39 C44 -32.9(3) . . . . ?
C30 N1 C39 C44 154.0(2) . . . . ?
C44 C39 C40 C41 -0.8(3) . . . . ?
N1 C39 C40 C41 177.5(2) . . . . ?
C39 C40 C41 C42 1.7(4) . . . . ?
C40 C41 C42 C43 -1.4(4) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C39 0.8(4) . . . . ?
C40 C39 C44 C43 -0.5(3) . . . . ?
N1 C39 C44 C43 -178.8(2) . . . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.137


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_MM06MTN
_database_code_depnum_ccdc_archive 'CCDC 1819536'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        BODIPY_phosphole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C70 H52 B F N2 O3 P2), 0.5(C4H10O), H2O'
_chemical_formula_sum            'C72 H59 B F N2 O4.50 P2'
_chemical_formula_weight         1115.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0021 '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'
P P 0.1220 0.1167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0084 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0220 0.0131 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   35.9407(10)
_cell_length_b                   10.2627(4)
_cell_length_c                   32.0520(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.421(2)
_cell_angle_gamma                90
_cell_volume                     11787.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39607
_cell_measurement_theta_min      1.403
_cell_measurement_theta_max      25.000

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             4680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7373
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.78228
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL40XU'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            39607
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.403
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7698
_reflns_number_gt                6745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Rapid Auto'
_computing_cell_refinement       'Rapid Auto'
_computing_data_reduction        'Rapid Auto'
_computing_structure_solution    SHELXT-2013
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al. 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al. 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1041P)²+8.1075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7698
_refine_ls_number_parameters     762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.26654(9) 0.1640(3) 0.14429(11) 0.0388(8) Uani 1 1 d . . . . .
O1 O 0.26712(5) 0.03140(18) 0.15548(7) 0.0461(5) Uani 1 1 d . . . . .
H1A H 0.2866 0.0154 0.1708 0.069 Uiso 1 1 calc R U . . .
F1 F 0.23941(4) 0.18731(16) 0.11122(5) 0.0457(4) Uani 1 1 d . . . . .
N1 N 0.30635(6) 0.2119(2) 0.13221(7) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.32736(7) 0.1598(3) 0.10316(9) 0.0354(7) Uani 1 1 d . . . . .
C2 C 0.36289(8) 0.2210(3) 0.10521(9) 0.0394(7) Uani 1 1 d . . . . .
H2A H 0.3825 0.2027 0.0878 0.047 Uiso 1 1 calc R U . . .
C3 C 0.36379(8) 0.3111(3) 0.13671(9) 0.0367(7) Uani 1 1 d . . . . .
H3A H 0.3840 0.3673 0.1452 0.044 Uiso 1 1 calc R U . . .
C4 C 0.32883(8) 0.3044(2) 0.15413(9) 0.0357(7) Uani 1 1 d . . . . .
C5 C 0.31699(8) 0.3692(3) 0.18920(9) 0.0373(7) Uani 1 1 d . . . . .
C6 C 0.28149(8) 0.3456(3) 0.20219(9) 0.0399(7) Uani 1 1 d . . . . .
C7 C 0.26215(9) 0.4068(3) 0.23347(9) 0.0467(8) Uani 1 1 d . . . . .
H7A H 0.2722 0.4697 0.2530 0.056 Uiso 1 1 calc R U . . .
C8 C 0.22641(8) 0.3597(3) 0.23079(9) 0.0445(7) Uani 1 1 d . . . . .
H8A H 0.2072 0.3844 0.2480 0.053 Uiso 1 1 calc R U . . .
C9 C 0.22322(8) 0.2680(3) 0.19800(9) 0.0368(7) Uani 1 1 d . . . . .
N2 N 0.25665(6) 0.2582(2) 0.18115(7) 0.0361(6) Uani 1 1 d . . . . .
C10 C 0.31440(7) 0.0535(2) 0.07462(9) 0.0345(7) Uani 1 1 d . . . . .
C11 C 0.33602(7) -0.0599(3) 0.07244(9) 0.0344(7) Uani 1 1 d . . . . .
C12 C 0.32447(7) -0.1624(2) 0.04501(9) 0.0334(6) Uani 1 1 d . . . . .
C13 C 0.29173(7) -0.1498(3) 0.01906(9) 0.0360(7) Uani 1 1 d . . . . .
H13A H 0.2842 -0.2173 -0.0001 0.043 Uiso 1 1 calc R U . . .
C14 C 0.27015(8) -0.0380(3) 0.02131(9) 0.0372(7) Uani 1 1 d . . . . .
H14A H 0.2476 -0.0302 0.0039 0.045 Uiso 1 1 calc R U . . .
C15 C 0.28106(8) 0.0621(3) 0.04852(9) 0.0364(7) Uani 1 1 d . . . . .
H15A H 0.2659 0.1375 0.0496 0.044 Uiso 1 1 calc R U . . .
C16 C 0.34862(7) -0.2808(3) 0.05004(9) 0.0343(7) Uani 1 1 d . . . . .
C17 C 0.37675(8) -0.2726(3) 0.08090(9) 0.0343(7) Uani 1 1 d . . . . .
P1 P 0.37764(2) -0.10939(7) 0.10331(2) 0.0345(2) Uani 1 1 d . . . . .
O2 O 0.37873(5) -0.09525(18) 0.14914(6) 0.0419(5) Uani 1 1 d . . . . .
C18 C 0.33899(7) -0.3955(3) 0.02274(9) 0.0350(7) Uani 1 1 d . . . . .
C19 C 0.33700(8) -0.3812(3) -0.02058(9) 0.0415(7) Uani 1 1 d . . . . .
H19A H 0.3422 -0.2991 -0.0325 0.050 Uiso 1 1 calc R U . . .
C20 C 0.32742(9) -0.4860(3) -0.04650(10) 0.0469(8) Uani 1 1 d . . . . .
H20A H 0.3257 -0.4751 -0.0760 0.056 Uiso 1 1 calc R U . . .
C21 C 0.32034(8) -0.6062(3) -0.02947(11) 0.0486(8) Uani 1 1 d . . . . .
H21A H 0.3142 -0.6783 -0.0473 0.058 Uiso 1 1 calc R U . . .
C22 C 0.32219(8) -0.6217(3) 0.01298(11) 0.0473(8) Uani 1 1 d . . . . .
H22A H 0.3172 -0.7045 0.0246 0.057 Uiso 1 1 calc R U . . .
C23 C 0.33143(8) -0.5164(3) 0.03954(10) 0.0410(7) Uani 1 1 d . . . . .
H23A H 0.3325 -0.5276 0.0690 0.049 Uiso 1 1 calc R U . . .
C24 C 0.40568(8) -0.3702(3) 0.09542(9) 0.0351(7) Uani 1 1 d . . . . .
C25 C 0.41966(8) -0.4632(3) 0.06891(10) 0.0384(7) Uani 1 1 d . . . . .
H25A H 0.4107 -0.4662 0.0402 0.046 Uiso 1 1 calc R U . . .
C26 C 0.44669(8) -0.5516(3) 0.08451(10) 0.0441(8) Uani 1 1 d . . . . .
H26A H 0.4558 -0.6152 0.0663 0.053 Uiso 1 1 calc R U . . .
C27 C 0.46046(8) -0.5488(3) 0.12554(10) 0.0456(8) Uani 1 1 d . . . . .
H27A H 0.4789 -0.6098 0.1357 0.055 Uiso 1 1 calc R U . . .
C28 C 0.44720(8) -0.4559(3) 0.15203(10) 0.0457(8) Uani 1 1 d . . . . .
H28A H 0.4568 -0.4521 0.1805 0.055 Uiso 1 1 calc R U . . .
C29 C 0.41992(8) -0.3682(3) 0.13715(10) 0.0421(7) Uani 1 1 d . . . . .
H29A H 0.4108 -0.3058 0.1557 0.050 Uiso 1 1 calc R U . . .
C30 C 0.41765(8) -0.0316(2) 0.08253(10) 0.0372(7) Uani 1 1 d . . . . .
C31 C 0.44510(8) 0.0231(3) 0.11015(11) 0.0462(8) Uani 1 1 d . . . . .
H31A H 0.4432 0.0177 0.1395 0.055 Uiso 1 1 calc R U . . .
C32 C 0.47589(8) 0.0868(3) 0.09422(13) 0.0532(9) Uani 1 1 d . . . . .
H32A H 0.4949 0.1235 0.1129 0.064 Uiso 1 1 calc R U . . .
C33 C 0.47834(9) 0.0955(3) 0.05210(12) 0.0512(9) Uani 1 1 d . . . . .
H33A H 0.4990 0.1389 0.0415 0.061 Uiso 1 1 calc R U . . .
C34 C 0.45119(8) 0.0418(3) 0.02490(11) 0.0490(8) Uani 1 1 d . . . . .
H34A H 0.4532 0.0479 -0.0044 0.059 Uiso 1 1 calc R U . . .
C35 C 0.42060(8) -0.0219(3) 0.03992(10) 0.0406(7) Uani 1 1 d . . . . .
H35A H 0.4019 -0.0584 0.0209 0.049 Uiso 1 1 calc R U . . .
C36 C 0.34333(8) 0.4649(3) 0.21178(9) 0.0389(7) Uani 1 1 d . . . . .
C37 C 0.37295(9) 0.4168(3) 0.23858(10) 0.0458(8) Uani 1 1 d . . . . .
C38 C 0.39838(9) 0.5067(3) 0.25819(10) 0.0497(8) Uani 1 1 d . . . . .
H38A H 0.4186 0.4755 0.2762 0.060 Uiso 1 1 calc R U . . .
C39 C 0.39441(9) 0.6391(3) 0.25167(10) 0.0482(8) Uani 1 1 d . . . . .
C40 C 0.36481(9) 0.6834(3) 0.22584(10) 0.0498(8) Uani 1 1 d . . . . .
H40A H 0.3618 0.7747 0.2220 0.060 Uiso 1 1 calc R U . . .
C41 C 0.33881(9) 0.5989(3) 0.20482(9) 0.0436(8) Uani 1 1 d . . . . .
C42 C 0.37819(11) 0.2739(3) 0.24698(12) 0.0693(11) Uani 1 1 d . . . . .
H42A H 0.3572 0.2409 0.2617 0.104 Uiso 1 1 calc R U . . .
H42B H 0.4015 0.2600 0.2643 0.104 Uiso 1 1 calc R U . . .
H42C H 0.3792 0.2273 0.2204 0.104 Uiso 1 1 calc R U . . .
C43 C 0.42338(10) 0.7331(4) 0.27195(12) 0.0664(10) Uani 1 1 d . . . . .
H43A H 0.4337 0.6972 0.2987 0.100 Uiso 1 1 calc R U . . .
H43B H 0.4115 0.8173 0.2767 0.100 Uiso 1 1 calc R U . . .
H43C H 0.4435 0.7452 0.2534 0.100 Uiso 1 1 calc R U . . .
C44 C 0.30805(11) 0.6514(3) 0.17526(11) 0.0627(10) Uani 1 1 d . . . . .
H44A H 0.2840 0.6376 0.1871 0.094 Uiso 1 1 calc R U . . .
H44B H 0.3081 0.6062 0.1483 0.094 Uiso 1 1 calc R U . . .
H44C H 0.3119 0.7449 0.1711 0.094 Uiso 1 1 calc R U . . .
C45 C 0.18892(7) 0.2028(3) 0.17941(8) 0.0357(7) Uani 1 1 d . . . . .
C46 C 0.15885(7) 0.2798(3) 0.16381(9) 0.0353(7) Uani 1 1 d . . . . .
C47 C 0.12807(7) 0.2250(3) 0.14021(8) 0.0344(6) Uani 1 1 d . . . . .
C48 C 0.12470(8) 0.0903(3) 0.13680(9) 0.0361(7) Uani 1 1 d . . . . .
H48A H 0.1034 0.0519 0.1224 0.043 Uiso 1 1 calc R U . . .
C49 C 0.15359(8) 0.0128(3) 0.15515(9) 0.0386(7) Uani 1 1 d . . . . .
H49A H 0.1512 -0.0793 0.1540 0.046 Uiso 1 1 calc R U . . .
C50 C 0.18563(8) 0.0671(3) 0.17488(9) 0.0379(7) Uani 1 1 d . . . . .
H50A H 0.2055 0.0122 0.1854 0.045 Uiso 1 1 calc R U . . .
C51 C 0.10148(7) 0.3227(3) 0.12009(9) 0.0351(7) Uani 1 1 d . . . . .
C52 C 0.10992(8) 0.4479(3) 0.13143(9) 0.0376(7) Uani 1 1 d . . . . .
P2 P 0.15127(2) 0.45357(7) 0.16764(2) 0.0359(2) Uani 1 1 d . . . . .
O3 O 0.14444(5) 0.50767(18) 0.20911(6) 0.0404(5) Uani 1 1 d . . . . .
C53 C 0.06977(7) 0.2775(2) 0.09123(9) 0.0345(7) Uani 1 1 d . . . . .
C54 C 0.07670(8) 0.1989(3) 0.05699(9) 0.0410(7) Uani 1 1 d . . . . .
H54A H 0.1017 0.1783 0.0516 0.049 Uiso 1 1 calc R U . . .
C55 C 0.04743(8) 0.1512(3) 0.03098(9) 0.0430(7) Uani 1 1 d . . . . .
H55A H 0.0525 0.0988 0.0076 0.052 Uiso 1 1 calc R U . . .
C56 C 0.01064(8) 0.1790(3) 0.03846(10) 0.0440(7) Uani 1 1 d . . . . .
H56A H -0.0093 0.1446 0.0207 0.053 Uiso 1 1 calc R U . . .
C57 C 0.00348(8) 0.2566(3) 0.07186(10) 0.0460(8) Uani 1 1 d . . . . .
H57A H -0.0215 0.2766 0.0771 0.055 Uiso 1 1 calc R U . . .
C58 C 0.03284(8) 0.3059(3) 0.09799(10) 0.0409(7) Uani 1 1 d . . . . .
H58A H 0.0276 0.3600 0.1209 0.049 Uiso 1 1 calc R U . . .
C59 C 0.09161(8) 0.5707(3) 0.11613(9) 0.0373(7) Uani 1 1 d . . . . .
C60 C 0.08902(9) 0.6023(3) 0.07418(10) 0.0458(8) Uani 1 1 d . . . . .
H60A H 0.0973 0.5418 0.0545 0.055 Uiso 1 1 calc R U . . .
C61 C 0.07445(9) 0.7217(3) 0.06039(11) 0.0521(8) Uani 1 1 d . . . . .
H61A H 0.0730 0.7423 0.0314 0.062 Uiso 1 1 calc R U . . .
C62 C 0.06210(9) 0.8107(3) 0.08878(12) 0.0525(9) Uani 1 1 d . . . . .
H62A H 0.0521 0.8922 0.0794 0.063 Uiso 1 1 calc R U . . .
C63 C 0.06454(9) 0.7799(3) 0.13041(12) 0.0535(9) Uani 1 1 d . . . . .
H63A H 0.0560 0.8402 0.1500 0.064 Uiso 1 1 calc R U . . .
C64 C 0.07946(8) 0.6611(3) 0.14432(10) 0.0453(8) Uani 1 1 d . . . . .
H64A H 0.0814 0.6416 0.1734 0.054 Uiso 1 1 calc R U . . .
C65 C 0.18666(8) 0.5412(3) 0.14208(9) 0.0388(7) Uani 1 1 d . . . . .
C66 C 0.19437(8) 0.6700(3) 0.15328(11) 0.0484(8) Uani 1 1 d . . . . .
H66A H 0.1823 0.7089 0.1755 0.058 Uiso 1 1 calc R U . . .
C67 C 0.21968(9) 0.7416(3) 0.13216(12) 0.0578(9) Uani 1 1 d . . . . .
H67A H 0.2246 0.8301 0.1394 0.069 Uiso 1 1 calc R U . . .
C68 C 0.23748(9) 0.6848(4) 0.10094(12) 0.0603(10) Uani 1 1 d . . . . .
H68A H 0.2546 0.7341 0.0863 0.072 Uiso 1 1 calc R U . . .
C69 C 0.23082(10) 0.5557(4) 0.09032(11) 0.0583(9) Uani 1 1 d . . . . .
H69A H 0.2439 0.5164 0.0689 0.070 Uiso 1 1 calc R U . . .
C70 C 0.20512(9) 0.4835(3) 0.11084(10) 0.0496(8) Uani 1 1 d . . . . .
H70A H 0.2003 0.3952 0.1034 0.060 Uiso 1 1 calc R U . . .
O4W O 0.16731(6) 0.5084(2) 0.29438(7) 0.0508(6) Uani 1 1 d . . . . .
H4WA H 0.1465(15) 0.481(5) 0.3133(16) 0.124(18) Uiso 1 1 d . . . . .
H4WB H 0.1541 0.5138 0.2669 0.111(17) Uiso 1 1 d . . . . .
C76 C 0.5004(8) 1.3923(11) 0.2560(7) 0.059(4) Uiso 0.25 1 d . . P A -2
H76A H 0.5148 1.4246 0.2335 0.089 Uiso 0.25 1 d . U P B -2
H76B H 0.5037 1.4478 0.2804 0.089 Uiso 0.25 1 d . U P C -2
H76C H 0.4738 1.3878 0.2460 0.089 Uiso 0.25 1 d . U P D -2
C72 C 0.5020(4) 0.9712(14) 0.2863(4) 0.128(4) Uiso 0.5 1 d . . P . .
H72A H 0.4789 1.0217 0.2850 0.192 Uiso 0.25 1 d . U P E -2
H72B H 0.5085 0.9424 0.3151 0.192 Uiso 0.25 1 d . U P F -2
H72C H 0.4986 0.8946 0.2680 0.192 Uiso 0.25 1 d . U P G -2
H72D H 0.5058 1.0342 0.3094 0.153 Uiso 0.25 1 d . U P H -3
H72E H 0.4746 0.9590 0.2807 0.153 Uiso 0.25 1 d . U P I -3
O5 O 0.5155(6) 1.026(2) 0.2517(9) 0.167(8) Uiso 0.25 1 d . . P A -3
C73 C 0.5112(4) 1.2788(16) 0.2650(4) 0.145(5) Uiso 0.5 1 d . . P . .
H73A H 0.4921 1.2436 0.2823 0.174 Uiso 0.25 1 d . U P J -2
H73B H 0.5338 1.2906 0.2837 0.174 Uiso 0.25 1 d . U P K -2
H73C H 0.5029 1.2503 0.2928 0.218 Uiso 0.25 1 d . U P L -3
H73D H 0.5012 1.3621 0.2579 0.218 Uiso 0.25 1 d . U P M -3
H73E H 0.5385 1.2783 0.2670 0.218 Uiso 0.25 1 d . U P N -3
C74 C 0.4951(7) 1.163(2) 0.2282(7) 0.086(5) Uiso 0.25 1 d . . P A -3
H74A H 0.4672 1.1544 0.2248 0.103 Uiso 0.25 1 d . U P O -3
H74B H 0.5042 1.1785 0.1997 0.103 Uiso 0.25 1 d . U P P -3
C75 C 0.5376(10) 1.065(3) 0.2701(10) 0.152(11) Uiso 0.25 1 d . . P A -2
H75A H 0.5486 1.1103 0.2931 0.182 Uiso 0.25 1 d . U P Q -2
H75B H 0.5523 1.0116 0.2549 0.182 Uiso 0.25 1 d . U P R -2
C71 C 0.5171(6) 0.851(2) 0.3001(7) 0.111(7) Uiso 0.25 1 d . . P A -3
H71A H 0.5166 0.7905 0.2767 0.167 Uiso 0.25 1 d . U P S -3
H71B H 0.5022 0.8164 0.3220 0.167 Uiso 0.25 1 d . U P T -3
H71C H 0.5428 0.8649 0.3117 0.167 Uiso 0.25 1 d . U P U -3
O6 O 0.5200(7) 1.165(3) 0.2404(9) 0.179(9) Uiso 0.25 1 d . . P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.404(4) . ?
B1 O1 1.407(4) . ?
B1 N2 1.587(4) . ?
B1 N1 1.589(4) . ?
N1 C1 1.353(3) . ?
N1 C4 1.400(3) . ?
C1 C2 1.421(4) . ?
C1 C10 1.475(4) . ?
C2 C3 1.368(4) . ?
C3 C4 1.415(4) . ?
C4 C5 1.400(4) . ?
C5 C6 1.394(4) . ?
C5 C36 1.509(4) . ?
C6 N2 1.401(4) . ?
C6 C7 1.411(4) . ?
C7 C8 1.369(4) . ?
C8 C9 1.409(4) . ?
C9 N2 1.359(4) . ?
C9 C45 1.486(4) . ?
C10 C11 1.404(4) . ?
C10 C15 1.410(4) . ?
C11 C12 1.413(4) . ?
C11 P1 1.802(3) . ?
C12 C13 1.394(4) . ?
C12 C16 1.494(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.385(4) . ?
C16 C17 1.362(4) . ?
C16 C18 1.491(4) . ?
C17 C24 1.492(4) . ?
C17 P1 1.821(3) . ?
P1 O2 1.474(2) . ?
P1 C30 1.816(3) . ?
C18 C23 1.388(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.381(5) . ?
C21 C22 1.366(5) . ?
C22 C23 1.400(4) . ?
C24 C29 1.395(4) . ?
C24 C25 1.397(4) . ?
C25 C26 1.393(4) . ?
C26 C27 1.369(4) . ?
C27 C28 1.386(4) . ?
C28 C29 1.388(4) . ?
C30 C35 1.382(4) . ?
C30 C31 1.392(4) . ?
C31 C32 1.414(5) . ?
C32 C33 1.363(5) . ?
C33 C34 1.373(5) . ?
C34 C35 1.396(4) . ?
C36 C41 1.401(4) . ?
C36 C37 1.405(4) . ?
C37 C38 1.412(4) . ?
C37 C42 1.501(5) . ?
C38 C39 1.380(5) . ?
C39 C40 1.374(5) . ?
C39 C43 1.527(4) . ?
C40 C41 1.408(4) . ?
C41 C44 1.500(5) . ?
C45 C46 1.400(4) . ?
C45 C50 1.405(4) . ?
C46 C47 1.408(4) . ?
C46 P2 1.809(3) . ?
C47 C48 1.391(4) . ?
C47 C51 1.497(4) . ?
C48 C49 1.401(4) . ?
C49 C50 1.387(4) . ?
C51 C52 1.363(4) . ?
C51 C53 1.486(4) . ?
C52 C59 1.487(4) . ?
C52 P2 1.815(3) . ?
P2 O3 1.478(2) . ?
P2 C65 1.805(3) . ?
C53 C58 1.392(4) . ?
C53 C54 1.400(4) . ?
C54 C55 1.381(4) . ?
C55 C56 1.391(4) . ?
C56 C57 1.375(4) . ?
C57 C58 1.391(4) . ?
C59 C60 1.379(4) . ?
C59 C64 1.389(4) . ?
C60 C61 1.391(4) . ?
C61 C62 1.386(5) . ?
C62 C63 1.367(5) . ?
C63 C64 1.392(4) . ?
C65 C70 1.377(4) . ?
C65 C66 1.392(4) . ?
C66 C67 1.386(4) . ?
C67 C68 1.360(5) . ?
C68 C69 1.384(5) . ?
C69 C70 1.389(5) . ?
C76 C73 1.254(19) . ?
C72 O5 1.37(3) . ?
C72 C71 1.41(3) . ?
C72 C75 1.71(4) . ?
O5 C74 1.73(3) . ?
C73 C73 1.20(2) 2_655 ?
C73 O6 1.46(3) . ?
C73 C74 1.74(2) . ?
C75 O6 1.51(4) . ?

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
F1 B1 O1 110.7(2) . . ?
F1 B1 N2 106.0(2) . . ?
O1 B1 N2 113.5(3) . . ?
F1 B1 N1 110.5(2) . . ?
O1 B1 N1 111.4(2) . . ?
N2 B1 N1 104.5(2) . . ?
C1 N1 C4 106.4(2) . . ?
C1 N1 B1 127.3(2) . . ?
C4 N1 B1 125.7(2) . . ?
N1 C1 C2 109.9(2) . . ?
N1 C1 C10 123.6(2) . . ?
C2 C1 C10 126.5(2) . . ?
C3 C2 C1 107.7(2) . . ?
C2 C3 C4 106.7(2) . . ?
C5 C4 N1 121.7(2) . . ?
C5 C4 C3 128.9(3) . . ?
N1 C4 C3 109.3(2) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C36 121.7(3) . . ?
C4 C5 C36 118.4(2) . . ?
C5 C6 N2 122.1(3) . . ?
C5 C6 C7 130.3(3) . . ?
N2 C6 C7 107.3(2) . . ?
C8 C7 C6 108.0(3) . . ?
C7 C8 C9 107.7(3) . . ?
N2 C9 C8 108.8(2) . . ?
N2 C9 C45 122.6(2) . . ?
C8 C9 C45 128.1(2) . . ?
C9 N2 C6 108.1(2) . . ?
C9 N2 B1 126.6(2) . . ?
C6 N2 B1 125.2(2) . . ?
C11 C10 C15 118.0(2) . . ?
C11 C10 C1 119.6(3) . . ?
C15 C10 C1 122.4(2) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 P1 130.2(2) . . ?
C12 C11 P1 108.87(19) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 C16 126.6(2) . . ?
C11 C12 C16 113.4(2) . . ?
C14 C13 C12 119.6(3) . . ?
C15 C14 C13 120.9(3) . . ?
C14 C15 C10 120.9(3) . . ?
C17 C16 C18 126.9(2) . . ?
C17 C16 C12 114.9(2) . . ?
C18 C16 C12 118.1(2) . . ?
C16 C17 C24 130.2(2) . . ?
C16 C17 P1 109.4(2) . . ?
C24 C17 P1 120.3(2) . . ?
O2 P1 C11 118.47(12) . . ?
O2 P1 C30 111.19(13) . . ?
C11 P1 C30 108.78(13) . . ?
O2 P1 C17 118.81(12) . . ?
C11 P1 C17 93.10(13) . . ?
C30 P1 C17 104.48(12) . . ?
C23 C18 C19 118.9(3) . . ?
C23 C18 C16 121.4(3) . . ?
C19 C18 C16 119.6(2) . . ?
C20 C19 C18 120.5(3) . . ?
C21 C20 C19 120.1(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 120.4(3) . . ?
C18 C23 C22 119.9(3) . . ?
C29 C24 C25 118.1(3) . . ?
C29 C24 C17 119.0(2) . . ?
C25 C24 C17 122.9(3) . . ?
C26 C25 C24 120.0(3) . . ?
C27 C26 C25 121.4(3) . . ?
C26 C27 C28 119.2(3) . . ?
C27 C28 C29 120.2(3) . . ?
C28 C29 C24 121.2(3) . . ?
C35 C30 C31 119.7(3) . . ?
C35 C30 P1 121.2(2) . . ?
C31 C30 P1 119.1(2) . . ?
C30 C31 C32 119.5(3) . . ?
C33 C32 C31 120.0(3) . . ?
C32 C33 C34 120.4(3) . . ?
C33 C34 C35 120.6(3) . . ?
C30 C35 C34 119.8(3) . . ?
C41 C36 C37 121.0(3) . . ?
C41 C36 C5 120.1(3) . . ?
C37 C36 C5 118.9(3) . . ?
C36 C37 C38 118.5(3) . . ?
C36 C37 C42 122.1(3) . . ?
C38 C37 C42 119.4(3) . . ?
C39 C38 C37 121.4(3) . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 C43 121.2(3) . . ?
C38 C39 C43 119.9(3) . . ?
C39 C40 C41 122.6(3) . . ?
C36 C41 C40 117.7(3) . . ?
C36 C41 C44 121.6(3) . . ?
C40 C41 C44 120.7(3) . . ?
C46 C45 C50 117.8(3) . . ?
C46 C45 C9 118.9(2) . . ?
C50 C45 C9 123.2(3) . . ?
C45 C46 C47 121.3(3) . . ?
C45 C46 P2 130.4(2) . . ?
C47 C46 P2 108.3(2) . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 C51 125.7(3) . . ?
C46 C47 C51 114.4(2) . . ?
C47 C48 C49 118.3(3) . . ?
C50 C49 C48 121.7(3) . . ?
C49 C50 C45 120.4(3) . . ?
C52 C51 C53 127.2(2) . . ?
C52 C51 C47 113.3(2) . . ?
C53 C51 C47 119.5(2) . . ?
C51 C52 C59 128.8(3) . . ?
C51 C52 P2 110.8(2) . . ?
C59 C52 P2 120.2(2) . . ?
O3 P2 C65 113.11(12) . . ?
O3 P2 C46 117.87(12) . . ?
C65 P2 C46 110.21(12) . . ?
O3 P2 C52 113.73(12) . . ?
C65 P2 C52 107.24(13) . . ?
C46 P2 C52 92.60(13) . . ?
C58 C53 C54 118.2(3) . . ?
C58 C53 C51 122.2(2) . . ?
C54 C53 C51 119.6(2) . . ?
C55 C54 C53 120.3(3) . . ?
C54 C55 C56 120.9(3) . . ?
C57 C56 C55 119.4(3) . . ?
C56 C57 C58 120.1(3) . . ?
C53 C58 C57 121.2(3) . . ?
C60 C59 C64 118.4(3) . . ?
C60 C59 C52 121.0(3) . . ?
C64 C59 C52 120.3(3) . . ?
C59 C60 C61 120.8(3) . . ?
C62 C61 C60 120.2(3) . . ?
C63 C62 C61 119.3(3) . . ?
C62 C63 C64 120.6(3) . . ?
C59 C64 C63 120.6(3) . . ?
C70 C65 C66 119.9(3) . . ?
C70 C65 P2 120.8(2) . . ?
C66 C65 P2 119.3(2) . . ?
C67 C66 C65 120.2(3) . . ?
C68 C67 C66 119.7(3) . . ?
C67 C68 C69 120.6(3) . . ?
C68 C69 C70 120.2(3) . . ?
C65 C70 C69 119.4(3) . . ?
O5 C72 C71 117.6(16) . . ?
C72 O5 C74 121.6(17) . . ?
C73 C73 C76 69.0(13) 2_655 . ?
C73 C73 O6 74.2(14) 2_655 . ?
C76 C73 O6 134(2) . . ?
C73 C73 C74 45.0(8) 2_655 . ?
O5 C74 C73 98.6(14) . . ?
O6 C75 C72 107(2) . . ?
C73 O6 C75 108(2) . . ?

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
F1 B1 N1 C1 -68.6(3) . . . . ?
O1 B1 N1 C1 54.8(4) . . . . ?
N2 B1 N1 C1 177.8(2) . . . . ?
F1 B1 N1 C4 121.7(3) . . . . ?
O1 B1 N1 C4 -114.9(3) . . . . ?
N2 B1 N1 C4 8.1(4) . . . . ?
C4 N1 C1 C2 -1.9(3) . . . . ?
B1 N1 C1 C2 -173.2(3) . . . . ?
C4 N1 C1 C10 177.2(2) . . . . ?
B1 N1 C1 C10 5.9(4) . . . . ?
N1 C1 C2 C3 1.0(3) . . . . ?
C10 C1 C2 C3 -178.1(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 N1 C4 C5 -174.1(2) . . . . ?
B1 N1 C4 C5 -2.7(4) . . . . ?
C1 N1 C4 C3 2.2(3) . . . . ?
B1 N1 C4 C3 173.6(2) . . . . ?
C2 C3 C4 C5 174.4(3) . . . . ?
C2 C3 C4 N1 -1.6(3) . . . . ?
N1 C4 C5 C6 -2.3(4) . . . . ?
C3 C4 C5 C6 -177.8(3) . . . . ?
N1 C4 C5 C36 178.3(2) . . . . ?
C3 C4 C5 C36 2.9(4) . . . . ?
C4 C5 C6 N2 -0.1(4) . . . . ?
C36 C5 C6 N2 179.2(2) . . . . ?
C4 C5 C6 C7 -173.2(3) . . . . ?
C36 C5 C6 C7 6.2(5) . . . . ?
C5 C6 C7 C8 172.6(3) . . . . ?
N2 C6 C7 C8 -1.3(3) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 N2 0.6(3) . . . . ?
C7 C8 C9 C45 -171.5(3) . . . . ?
C8 C9 N2 C6 -1.4(3) . . . . ?
C45 C9 N2 C6 171.2(2) . . . . ?
C8 C9 N2 B1 178.2(3) . . . . ?
C45 C9 N2 B1 -9.2(4) . . . . ?
C5 C6 N2 C9 -172.8(3) . . . . ?
C7 C6 N2 C9 1.6(3) . . . . ?
C5 C6 N2 B1 7.6(4) . . . . ?
C7 C6 N2 B1 -178.0(3) . . . . ?
F1 B1 N2 C9 53.3(4) . . . . ?
O1 B1 N2 C9 -68.4(4) . . . . ?
N1 B1 N2 C9 170.0(2) . . . . ?
F1 B1 N2 C6 -127.2(3) . . . . ?
O1 B1 N2 C6 111.1(3) . . . . ?
N1 B1 N2 C6 -10.5(4) . . . . ?
N1 C1 C10 C11 -126.3(3) . . . . ?
C2 C1 C10 C11 52.6(4) . . . . ?
N1 C1 C10 C15 54.8(4) . . . . ?
C2 C1 C10 C15 -126.2(3) . . . . ?
C15 C10 C11 C12 -0.3(4) . . . . ?
C1 C10 C11 C12 -179.3(2) . . . . ?
C15 C10 C11 P1 -174.8(2) . . . . ?
C1 C10 C11 P1 6.3(4) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
P1 C11 C12 C13 177.1(2) . . . . ?
C10 C11 C12 C16 -173.9(2) . . . . ?
P1 C11 C12 C16 1.6(3) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C16 C12 C13 C14 172.9(3) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 C10 0.2(4) . . . . ?
C11 C10 C15 C14 -0.5(4) . . . . ?
C1 C10 C15 C14 178.4(3) . . . . ?
C13 C12 C16 C17 -172.9(3) . . . . ?
C11 C12 C16 C17 2.2(3) . . . . ?
C13 C12 C16 C18 4.8(4) . . . . ?
C11 C12 C16 C18 179.8(2) . . . . ?
C18 C16 C17 C24 1.5(5) . . . . ?
C12 C16 C17 C24 178.9(2) . . . . ?
C18 C16 C17 P1 177.8(2) . . . . ?
C12 C16 C17 P1 -4.9(3) . . . . ?
C10 C11 P1 O2 46.0(3) . . . . ?
C12 C11 P1 O2 -128.98(18) . . . . ?
C10 C11 P1 C30 -82.3(3) . . . . ?
C12 C11 P1 C30 102.8(2) . . . . ?
C10 C11 P1 C17 171.3(3) . . . . ?
C12 C11 P1 C17 -3.6(2) . . . . ?
C16 C17 P1 O2 129.99(19) . . . . ?
C24 C17 P1 O2 -53.3(2) . . . . ?
C16 C17 P1 C11 4.9(2) . . . . ?
C24 C17 P1 C11 -178.4(2) . . . . ?
C16 C17 P1 C30 -105.4(2) . . . . ?
C24 C17 P1 C30 71.3(2) . . . . ?
C17 C16 C18 C23 55.8(4) . . . . ?
C12 C16 C18 C23 -121.5(3) . . . . ?
C17 C16 C18 C19 -125.1(3) . . . . ?
C12 C16 C18 C19 57.6(3) . . . . ?
C23 C18 C19 C20 0.4(4) . . . . ?
C16 C18 C19 C20 -178.8(3) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
C16 C18 C23 C22 179.5(3) . . . . ?
C21 C22 C23 C18 -0.4(4) . . . . ?
C16 C17 C24 C29 -150.6(3) . . . . ?
P1 C17 C24 C29 33.6(3) . . . . ?
C16 C17 C24 C25 30.3(4) . . . . ?
P1 C17 C24 C25 -145.6(2) . . . . ?
C29 C24 C25 C26 0.8(4) . . . . ?
C17 C24 C25 C26 180.0(3) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C28 C29 C24 -0.9(4) . . . . ?
C25 C24 C29 C28 0.0(4) . . . . ?
C17 C24 C29 C28 -179.1(3) . . . . ?
O2 P1 C30 C35 -173.8(2) . . . . ?
C11 P1 C30 C35 -41.6(3) . . . . ?
C17 P1 C30 C35 56.9(2) . . . . ?
O2 P1 C30 C31 3.9(3) . . . . ?
C11 P1 C30 C31 136.2(2) . . . . ?
C17 P1 C30 C31 -125.4(2) . . . . ?
C35 C30 C31 C32 -0.7(4) . . . . ?
P1 C30 C31 C32 -178.4(2) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C31 C30 C35 C34 0.5(4) . . . . ?
P1 C30 C35 C34 178.2(2) . . . . ?
C33 C34 C35 C30 -0.3(4) . . . . ?
C6 C5 C36 C41 -78.9(4) . . . . ?
C4 C5 C36 C41 100.5(3) . . . . ?
C6 C5 C36 C37 103.3(3) . . . . ?
C4 C5 C36 C37 -77.4(3) . . . . ?
C41 C36 C37 C38 -0.5(4) . . . . ?
C5 C36 C37 C38 177.4(3) . . . . ?
C41 C36 C37 C42 179.3(3) . . . . ?
C5 C36 C37 C42 -2.9(4) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
C42 C37 C38 C39 -179.4(3) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C37 C38 C39 C43 -177.4(3) . . . . ?
C38 C39 C40 C41 -1.7(5) . . . . ?
C43 C39 C40 C41 176.3(3) . . . . ?
C37 C36 C41 C40 -0.4(4) . . . . ?
C5 C36 C41 C40 -178.3(3) . . . . ?
C37 C36 C41 C44 178.0(3) . . . . ?
C5 C36 C41 C44 0.2(4) . . . . ?
C39 C40 C41 C36 1.6(4) . . . . ?
C39 C40 C41 C44 -176.9(3) . . . . ?
N2 C9 C45 C46 -115.8(3) . . . . ?
C8 C9 C45 C46 55.3(4) . . . . ?
N2 C9 C45 C50 61.1(4) . . . . ?
C8 C9 C45 C50 -127.8(3) . . . . ?
C50 C45 C46 C47 -7.0(4) . . . . ?
C9 C45 C46 C47 170.1(2) . . . . ?
C50 C45 C46 P2 174.2(2) . . . . ?
C9 C45 C46 P2 -8.6(4) . . . . ?
C45 C46 C47 C48 8.7(4) . . . . ?
P2 C46 C47 C48 -172.2(2) . . . . ?
C45 C46 C47 C51 -170.5(2) . . . . ?
P2 C46 C47 C51 8.5(3) . . . . ?
C46 C47 C48 C49 -3.8(4) . . . . ?
C51 C47 C48 C49 175.3(2) . . . . ?
C47 C48 C49 C50 -2.6(4) . . . . ?
C48 C49 C50 C45 4.2(4) . . . . ?
C46 C45 C50 C49 0.6(4) . . . . ?
C9 C45 C50 C49 -176.4(3) . . . . ?
C48 C47 C51 C52 175.0(3) . . . . ?
C46 C47 C51 C52 -5.9(3) . . . . ?
C48 C47 C51 C53 -4.7(4) . . . . ?
C46 C47 C51 C53 174.4(2) . . . . ?
C53 C51 C52 C59 -4.5(5) . . . . ?
C47 C51 C52 C59 175.9(3) . . . . ?
C53 C51 C52 P2 179.7(2) . . . . ?
C47 C51 C52 P2 0.1(3) . . . . ?
C45 C46 P2 O3 -69.6(3) . . . . ?
C47 C46 P2 O3 111.5(2) . . . . ?
C45 C46 P2 C65 62.3(3) . . . . ?
C47 C46 P2 C65 -116.6(2) . . . . ?
C45 C46 P2 C52 171.8(3) . . . . ?
C47 C46 P2 C52 -7.1(2) . . . . ?
C51 C52 P2 O3 -118.0(2) . . . . ?
C59 C52 P2 O3 65.8(2) . . . . ?
C51 C52 P2 C65 116.2(2) . . . . ?
C59 C52 P2 C65 -60.1(2) . . . . ?
C51 C52 P2 C46 4.1(2) . . . . ?
C59 C52 P2 C46 -172.1(2) . . . . ?
C52 C51 C53 C58 -57.2(4) . . . . ?
C47 C51 C53 C58 122.5(3) . . . . ?
C52 C51 C53 C54 125.7(3) . . . . ?
C47 C51 C53 C54 -54.6(3) . . . . ?
C58 C53 C54 C55 -0.2(4) . . . . ?
C51 C53 C54 C55 177.1(3) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
C54 C55 C56 C57 1.0(4) . . . . ?
C55 C56 C57 C58 -0.5(4) . . . . ?
C54 C53 C58 C57 0.8(4) . . . . ?
C51 C53 C58 C57 -176.4(3) . . . . ?
C56 C57 C58 C53 -0.4(4) . . . . ?
C51 C52 C59 C60 -57.5(4) . . . . ?
P2 C52 C59 C60 117.9(3) . . . . ?
C51 C52 C59 C64 127.8(3) . . . . ?
P2 C52 C59 C64 -56.8(3) . . . . ?
C64 C59 C60 C61 -0.2(4) . . . . ?
C52 C59 C60 C61 -175.0(3) . . . . ?
C59 C60 C61 C62 -0.3(5) . . . . ?
C60 C61 C62 C63 0.2(5) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C60 C59 C64 C63 0.9(4) . . . . ?
C52 C59 C64 C63 175.7(3) . . . . ?
C62 C63 C64 C59 -1.0(5) . . . . ?
O3 P2 C65 C70 158.9(2) . . . . ?
C46 P2 C65 C70 24.6(3) . . . . ?
C52 P2 C65 C70 -74.9(3) . . . . ?
O3 P2 C65 C66 -23.2(3) . . . . ?
C46 P2 C65 C66 -157.5(2) . . . . ?
C52 P2 C65 C66 103.0(3) . . . . ?
C70 C65 C66 C67 2.1(5) . . . . ?
P2 C65 C66 C67 -175.8(2) . . . . ?
C65 C66 C67 C68 -1.3(5) . . . . ?
C66 C67 C68 C69 -0.6(5) . . . . ?
C67 C68 C69 C70 1.5(5) . . . . ?
C66 C65 C70 C69 -1.2(5) . . . . ?
P2 C65 C70 C69 176.7(3) . . . . ?
C68 C69 C70 C65 -0.6(5) . . . . ?
C71 C72 O5 C74 171.8(18) . . . . ?
C72 O5 C74 C73 74(2) . . . . ?
C73 C73 C74 O5 -170(2) 2_655 . . . ?
C73 C73 O6 C75 -152(2) 2_655 . . . ?
C76 C73 O6 C75 171(3) . . . . ?
C72 C75 O6 C73 90(2) . . . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.124


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and diethyl ether'
