#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:23:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179720 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/22/7002258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002258
loop_
_publ_author_name
'Thibault, Marie-Hélène'
'Lucier, Bryan E.G.'
'Schurko, Robert W.'
'Fontaine, Frédéric-Georges'
_publ_section_title
;
 Synthesis and solid-state characterization of platinum complexes with
 hexadentate amino- and iminophosphine ligands
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7701
_journal_page_last               7716
_journal_paper_doi               10.1039/b907737e
_journal_year                    2009
_chemical_formula_sum            'C63 H54 N3 P3'
_chemical_formula_weight         946.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-01-28 # Formatted by publCIF
;
_cell_angle_alpha                94.118(4)
_cell_angle_beta                 109.789(4)
_cell_angle_gamma                111.535(4)
_cell_formula_units_Z            2
_cell_length_a                   14.094(4)
_cell_length_b                   14.538(4)
_cell_length_c                   14.725(4)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.39
_cell_volume                     2573.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+1.6991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                7424
_reflns_number_total             11038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907737e.txt
_cod_data_source_block           ff
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2573.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.26244(6) 0.55256(5) 0.40249(5) 0.03750(17) Uani 1 1 d . . .
P2 P 0.64194(6) 0.43538(6) 0.89920(5) 0.04333(19) Uani 1 1 d . . .
P3 P 1.19359(6) 0.94409(6) 0.72375(5) 0.04311(19) Uani 1 1 d . . .
C1 C 0.6633(2) 0.7883(2) 0.5984(2) 0.0405(6) Uani 1 1 d . . .
C2 C 0.6758(2) 0.7647(2) 0.7008(2) 0.0432(6) Uani 1 1 d . . .
C3 C 0.7761(2) 0.7394(2) 0.7451(2) 0.0416(6) Uani 1 1 d . . .
C4 C 0.8815(3) 0.8235(2) 0.7481(2) 0.0471(7) Uani 1 1 d . . .
C5 C 0.8698(2) 0.8507(2) 0.6474(2) 0.0444(6) Uani 1 1 d . . .
C6 C 0.7698(2) 0.8753(2) 0.6045(2) 0.0432(6) Uani 1 1 d . . .
N7 N 0.5686(2) 0.81491(17) 0.56316(16) 0.0438(5) Uani 1 1 d . . .
C8 C 0.4790(2) 0.7497(2) 0.49614(19) 0.0390(6) Uani 1 1 d . . .
C9 C 0.3755(2) 0.76513(19) 0.46251(18) 0.0383(6) Uani 1 1 d . . .
C10 C 0.2702(2) 0.6824(2) 0.42372(17) 0.0378(6) Uani 1 1 d . . .
C11 C 0.1762(3) 0.7029(2) 0.3989(2) 0.0456(7) Uani 1 1 d . . .
C12 C 0.1866(3) 0.8028(3) 0.4114(2) 0.0545(8) Uani 1 1 d . . .
C13 C 0.2884(3) 0.8826(3) 0.4475(2) 0.0556(8) Uani 1 1 d . . .
C14 C 0.3824(3) 0.8638(2) 0.4737(2) 0.0496(7) Uani 1 1 d . . .
C15 C 0.1143(2) 0.4735(2) 0.3640(2) 0.0426(6) Uani 1 1 d . . .
C16 C 0.0465(3) 0.4598(3) 0.2650(2) 0.0569(8) Uani 1 1 d . . .
C17 C -0.0668(3) 0.4028(3) 0.2296(3) 0.0670(9) Uani 1 1 d . . .
C18 C -0.1145(3) 0.3556(3) 0.2909(3) 0.0690(10) Uani 1 1 d . . .
C19 C -0.0488(3) 0.3653(3) 0.3879(3) 0.0729(11) Uani 1 1 d . . .
C20 C 0.0650(3) 0.4245(3) 0.4249(3) 0.0586(8) Uani 1 1 d . . .
C21 C 0.3240(2) 0.54157(19) 0.53038(18) 0.0371(6) Uani 1 1 d . . .
C22 C 0.3100(3) 0.5856(2) 0.6097(2) 0.0490(7) Uani 1 1 d . . .
C23 C 0.3635(3) 0.5781(3) 0.7051(2) 0.0572(8) Uani 1 1 d . . .
C24 C 0.4330(3) 0.5289(2) 0.7233(2) 0.0544(8) Uani 1 1 d . . .
C25 C 0.4486(3) 0.4861(2) 0.6463(2) 0.0495(7) Uani 1 1 d . . .
C26 C 0.3936(2) 0.4913(2) 0.5507(2) 0.0417(6) Uani 1 1 d . . .
N27 N 0.79232(19) 0.73066(18) 0.84770(16) 0.0438(5) Uani 1 1 d . . .
C28 C 0.7825(2) 0.6462(2) 0.8703(2) 0.0403(6) Uani 1 1 d . . .
C29 C 0.8032(2) 0.6375(2) 0.97464(19) 0.0388(6) Uani 1 1 d . . .
C30 C 0.7473(2) 0.5469(2) 0.99901(19) 0.0397(6) Uani 1 1 d . . .
C31 C 0.7668(3) 0.5473(2) 1.0990(2) 0.0492(7) Uani 1 1 d . . .
C32 C 0.8389(3) 0.6341(3) 1.1724(2) 0.0546(8) Uani 1 1 d . . .
C33 C 0.8940(3) 0.7224(3) 1.1482(2) 0.0504(7) Uani 1 1 d . . .
C34 C 0.8774(2) 0.7237(2) 1.0501(2) 0.0452(6) Uani 1 1 d . . .
C35 C 0.5719(2) 0.3520(2) 0.9664(2) 0.0411(6) Uani 1 1 d . . .
C36 C 0.4719(3) 0.3522(2) 0.9632(3) 0.0547(8) Uani 1 1 d . . .
C37 C 0.4153(3) 0.2924(3) 1.0136(3) 0.0627(9) Uani 1 1 d . . .
C38 C 0.4561(3) 0.2321(2) 1.0663(2) 0.0538(8) Uani 1 1 d . . .
C39 C 0.5547(2) 0.2297(2) 1.0698(2) 0.0435(6) Uani 1 1 d . . .
C40 C 0.6123(2) 0.2897(2) 1.02007(19) 0.0398(6) Uani 1 1 d . . .
C41 C 0.7237(2) 0.3704(2) 0.87593(19) 0.0404(6) Uani 1 1 d . . .
C42 C 0.6652(3) 0.2775(3) 0.8085(2) 0.0508(7) Uani 1 1 d . . .
C43 C 0.7189(3) 0.2218(3) 0.7865(2) 0.0530(8) Uani 1 1 d . . .
C44 C 0.8327(3) 0.2595(2) 0.8292(2) 0.0520(7) Uani 1 1 d . . .
C45 C 0.8926(3) 0.3517(3) 0.8950(3) 0.0588(8) Uani 1 1 d . . .
C46 C 0.8381(3) 0.4071(2) 0.9189(2) 0.0509(7) Uani 1 1 d . . .
N47 N 0.97967(19) 0.92961(18) 0.66208(17) 0.0480(6) Uani 1 1 d . . .
C48 C 0.9912(3) 1.0031(2) 0.6221(2) 0.0466(7) Uani 1 1 d . . .
C49 C 1.1028(2) 1.0791(2) 0.63951(18) 0.0417(6) Uani 1 1 d . . .
C50 C 1.2003(2) 1.0653(2) 0.68905(19) 0.0418(6) Uani 1 1 d . . .
C51 C 1.3017(3) 1.1444(2) 0.7029(2) 0.0532(7) Uani 1 1 d . . .
C52 C 1.3067(3) 1.2329(3) 0.6713(3) 0.0572(8) Uani 1 1 d . . .
C53 C 1.2113(3) 1.2446(2) 0.6216(2) 0.0512(7) Uani 1 1 d . . .
C54 C 1.1099(3) 1.1674(2) 0.6051(2) 0.0480(7) Uani 1 1 d . . .
C55 C 1.1800(2) 0.9551(2) 0.84343(18) 0.0379(6) Uani 1 1 d . . .
C56 C 1.1736(3) 1.0365(2) 0.8910(2) 0.0512(7) Uani 1 1 d . . .
C57 C 1.1570(3) 1.0348(3) 0.9794(2) 0.0574(8) Uani 1 1 d . . .
C58 C 1.1453(3) 0.9505(3) 1.0190(2) 0.0585(8) Uani 1 1 d . . .
C59 C 1.1529(3) 0.8696(3) 0.9736(2) 0.0630(9) Uani 1 1 d . . .
C60 C 1.1699(3) 0.8716(2) 0.8863(2) 0.0512(7) Uani 1 1 d . . .
C61 C 1.3406(2) 0.9635(2) 0.76835(19) 0.0439(6) Uani 1 1 d . . .
C62 C 1.4246(3) 1.0229(2) 0.8586(2) 0.0472(7) Uani 1 1 d . . .
C63 C 1.5315(3) 1.0309(2) 0.8842(2) 0.0517(7) Uani 1 1 d . . .
C64 C 1.5574(3) 0.9795(3) 0.8204(2) 0.0552(8) Uani 1 1 d . . .
C65 C 1.4751(3) 0.9190(3) 0.7313(2) 0.0629(9) Uani 1 1 d . . .
C66 C 1.3679(3) 0.9105(3) 0.7056(2) 0.0555(8) Uani 1 1 d . . .
H1 H 0.649(2) 0.727(2) 0.556(2) 0.042(7) Uiso 1 1 d . . .
H2A H 0.610(2) 0.707(2) 0.698(2) 0.049(8) Uiso 1 1 d . . .
H2B H 0.686(2) 0.825(2) 0.745(2) 0.056(9) Uiso 1 1 d . . .
H3 H 0.761(2) 0.674(2) 0.704(2) 0.042(7) Uiso 1 1 d . . .
H4A H 0.949(3) 0.800(2) 0.775(2) 0.067(10) Uiso 1 1 d . . .
H4B H 0.892(2) 0.882(2) 0.787(2) 0.037(7) Uiso 1 1 d . . .
H5 H 0.857(2) 0.789(2) 0.598(2) 0.056(8) Uiso 1 1 d . . .
H6A H 0.759(2) 0.889(2) 0.539(2) 0.049(8) Uiso 1 1 d . . .
H6B H 0.778(3) 0.934(3) 0.644(3) 0.069(10) Uiso 1 1 d . . .
H8 H 0.477(2) 0.685(2) 0.468(2) 0.048(8) Uiso 1 1 d . . .
H11 H 0.106(2) 0.6502(18) 0.3766(17) 0.022(6) Uiso 1 1 d . . .
H12 H 0.123(3) 0.810(2) 0.394(2) 0.062(10) Uiso 1 1 d . . .
H13 H 0.295(2) 0.951(2) 0.455(2) 0.056(9) Uiso 1 1 d . . .
H14 H 0.455(3) 0.921(3) 0.500(2) 0.063(10) Uiso 1 1 d . . .
H16 H 0.080(3) 0.492(2) 0.222(2) 0.060(9) Uiso 1 1 d . . .
H17 H -0.116(3) 0.394(3) 0.161(3) 0.099(14) Uiso 1 1 d . . .
H18 H -0.191(3) 0.312(3) 0.265(3) 0.080(11) Uiso 1 1 d . . .
H19 H -0.080(3) 0.324(3) 0.430(3) 0.094(13) Uiso 1 1 d . . .
H20 H 0.112(3) 0.432(2) 0.493(2) 0.060(9) Uiso 1 1 d . . .
H22 H 0.261(2) 0.618(2) 0.595(2) 0.052(8) Uiso 1 1 d . . .
H23 H 0.357(3) 0.611(3) 0.759(3) 0.079(11) Uiso 1 1 d . . .
H24 H 0.474(3) 0.527(3) 0.790(3) 0.084(12) Uiso 1 1 d . . .
H25 H 0.496(2) 0.452(2) 0.659(2) 0.052(8) Uiso 1 1 d . . .
H26 H 0.403(3) 0.463(2) 0.498(2) 0.061(9) Uiso 1 1 d . . .
H28 H 0.757(2) 0.583(2) 0.818(2) 0.046(8) Uiso 1 1 d . . .
H31 H 0.727(3) 0.484(2) 1.115(2) 0.056(9) Uiso 1 1 d . . .
H32 H 0.854(3) 0.634(3) 1.242(3) 0.075(11) Uiso 1 1 d . . .
H33 H 0.942(2) 0.784(2) 1.196(2) 0.049(8) Uiso 1 1 d . . .
H34 H 0.918(2) 0.785(2) 1.0323(19) 0.038(7) Uiso 1 1 d . . .
H36 H 0.443(3) 0.397(2) 0.929(2) 0.057(9) Uiso 1 1 d . . .
H37 H 0.347(3) 0.291(3) 1.008(3) 0.080(11) Uiso 1 1 d . . .
H38 H 0.415(3) 0.188(3) 1.098(2) 0.069(10) Uiso 1 1 d . . .
H39 H 0.583(2) 0.187(2) 1.104(2) 0.046(8) Uiso 1 1 d . . .
H40 H 0.682(2) 0.2868(19) 1.0211(19) 0.039(7) Uiso 1 1 d . . .
H42 H 0.589(3) 0.255(2) 0.779(2) 0.045(8) Uiso 1 1 d . . .
H43 H 0.676(3) 0.158(3) 0.744(3) 0.065(10) Uiso 1 1 d . . .
H44 H 0.871(2) 0.218(2) 0.813(2) 0.046(8) Uiso 1 1 d . . .
H45 H 0.969(3) 0.376(3) 0.928(3) 0.078(12) Uiso 1 1 d . . .
H46 H 0.880(3) 0.469(2) 0.965(2) 0.055(9) Uiso 1 1 d . . .
H48 H 0.919(3) 1.012(3) 0.582(3) 0.088(12) Uiso 1 1 d . . .
H51 H 1.370(3) 1.136(3) 0.737(3) 0.081(11) Uiso 1 1 d . . .
H52 H 1.378(3) 1.287(3) 0.687(2) 0.070(10) Uiso 1 1 d . . .
H53 H 1.212(2) 1.302(2) 0.600(2) 0.045(8) Uiso 1 1 d . . .
H54 H 1.038(3) 1.173(2) 0.565(2) 0.061(9) Uiso 1 1 d . . .
H56 H 1.184(3) 1.094(3) 0.864(3) 0.068(10) Uiso 1 1 d . . .
H57 H 1.154(3) 1.097(3) 1.010(3) 0.079(11) Uiso 1 1 d . . .
H58 H 1.129(3) 0.945(3) 1.077(3) 0.080(11) Uiso 1 1 d . . .
H59 H 1.145(3) 0.814(3) 0.995(3) 0.086(13) Uiso 1 1 d . . .
H60 H 1.170(3) 0.815(3) 0.855(2) 0.068(10) Uiso 1 1 d . . .
H62 H 1.407(2) 1.057(2) 0.905(2) 0.055(9) Uiso 1 1 d . . .
H63 H 1.589(3) 1.075(2) 0.943(2) 0.061(9) Uiso 1 1 d . . .
H64 H 1.631(3) 0.986(2) 0.840(2) 0.051(8) Uiso 1 1 d . . .
H65 H 1.495(3) 0.884(3) 0.691(3) 0.086(12) Uiso 1 1 d . . .
H66 H 1.308(3) 0.866(2) 0.641(2) 0.063(9) Uiso 1 1 d . . .
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'
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
C15 P1 C21 103.89(12) . . ?
C15 P1 C10 102.61(12) . . ?
C21 P1 C10 100.65(11) . . ?
C41 P2 C35 100.68(12) . . ?
C41 P2 C30 102.93(13) . . ?
C35 P2 C30 102.28(12) . . ?
C55 P3 C50 104.04(12) . . ?
C55 P3 C61 99.03(12) . . ?
C50 P3 C61 102.29(13) . . ?
N7 C1 C6 111.0(2) . . ?
N7 C1 C2 107.8(2) . . ?
C6 C1 C2 110.7(2) . . ?
N7 C1 H1 110.3(16) . . ?
C6 C1 H1 110.2(16) . . ?
C2 C1 H1 106.7(16) . . ?
C3 C2 C1 111.3(2) . . ?
C3 C2 H2A 108.0(17) . . ?
C1 C2 H2A 111.7(17) . . ?
C3 C2 H2B 109.3(18) . . ?
C1 C2 H2B 108.2(18) . . ?
H2A C2 H2B 108(2) . . ?
N27 C3 C4 107.6(2) . . ?
N27 C3 C2 108.7(2) . . ?
C4 C3 C2 111.1(2) . . ?
N27 C3 H3 111.0(16) . . ?
C4 C3 H3 110.0(16) . . ?
C2 C3 H3 108.4(16) . . ?
C3 C4 C5 112.9(2) . . ?
C3 C4 H4A 108.6(18) . . ?
C5 C4 H4A 110.7(17) . . ?
C3 C4 H4B 106.9(17) . . ?
C5 C4 H4B 103.4(17) . . ?
H4A C4 H4B 114(2) . . ?
N47 C5 C6 117.5(2) . . ?
N47 C5 C4 106.1(2) . . ?
C6 C5 C4 111.4(2) . . ?
N47 C5 H5 105.7(17) . . ?
C6 C5 H5 107.0(17) . . ?
C4 C5 H5 108.7(17) . . ?
C5 C6 C1 111.2(2) . . ?
C5 C6 H6A 112.2(17) . . ?
C1 C6 H6A 108.7(17) . . ?
C5 C6 H6B 111(2) . . ?
C1 C6 H6B 107(2) . . ?
H6A C6 H6B 106(3) . . ?
C8 N7 C1 118.0(2) . . ?
N7 C8 C9 122.1(2) . . ?
N7 C8 H8 119.0(16) . . ?
C9 C8 H8 118.8(16) . . ?
C14 C9 C10 119.3(3) . . ?
C14 C9 C8 119.1(3) . . ?
C10 C9 C8 121.5(2) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 P1 123.0(2) . . ?
C9 C10 P1 118.70(19) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.0(15) . . ?
C10 C11 H11 120.3(15) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 123(2) . . ?
C11 C12 H12 116(2) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.3(18) . . ?
C14 C13 H13 120.4(19) . . ?
C13 C14 C9 121.6(3) . . ?
C13 C14 H14 119.2(19) . . ?
C9 C14 H14 119.2(19) . . ?
C20 C15 C16 118.0(3) . . ?
C20 C15 P1 125.1(2) . . ?
C16 C15 P1 116.8(2) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 120.5(19) . . ?
C15 C16 H16 118.6(19) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 117(2) . . ?
C16 C17 H17 122(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120(2) . . ?
C17 C18 H18 120(2) . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 121(2) . . ?
C20 C19 H19 119(2) . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 120.8(19) . . ?
C15 C20 H20 118.7(19) . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 P1 118.29(19) . . ?
C22 C21 P1 123.7(2) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 122.0(18) . . ?
C21 C22 H22 117.6(18) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 120(2) . . ?
C22 C23 H23 120(2) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 119(2) . . ?
C23 C24 H24 121(2) . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 119.8(18) . . ?
C26 C25 H25 120.4(18) . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 H26 121(2) . . ?
C21 C26 H26 117(2) . . ?
C28 N27 C3 119.1(2) . . ?
N27 C28 C29 119.6(3) . . ?
N27 C28 H28 121.7(16) . . ?
C29 C28 H28 118.7(16) . . ?
C34 C29 C30 119.4(2) . . ?
C34 C29 C28 118.3(2) . . ?
C30 C29 C28 122.2(2) . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 P2 121.9(2) . . ?
C29 C30 P2 119.56(19) . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 120.7(18) . . ?
C30 C31 H31 118.0(18) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119(2) . . ?
C31 C32 H32 121(2) . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 122.4(18) . . ?
C34 C33 H33 117.8(18) . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34 120.5(16) . . ?
C29 C34 H34 118.4(16) . . ?
C36 C35 C40 118.5(3) . . ?
C36 C35 P2 117.1(2) . . ?
C40 C35 P2 124.4(2) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 118.5(19) . . ?
C35 C36 H36 121.1(19) . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 120(2) . . ?
C36 C37 H37 119(2) . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 120(2) . . ?
C39 C38 H38 119(2) . . ?
C38 C39 C40 119.6(3) . . ?
C38 C39 H39 121.5(18) . . ?
C40 C39 H39 118.9(18) . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.7(16) . . ?
C35 C40 H40 119.5(16) . . ?
C46 C41 C42 118.0(3) . . ?
C46 C41 P2 125.3(2) . . ?
C42 C41 P2 116.7(2) . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 H42 121.4(18) . . ?
C41 C42 H42 117.3(18) . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 121(2) . . ?
C42 C43 H43 119(2) . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.7(17) . . ?
C43 C44 H44 119.5(17) . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 121(2) . . ?
C46 C45 H45 119(2) . . ?
C41 C46 C45 120.7(3) . . ?
C41 C46 H46 120.6(19) . . ?
C45 C46 H46 118.7(19) . . ?
C48 N47 C5 123.1(3) . . ?
N47 C48 C49 120.5(3) . . ?
N47 C48 H48 117(2) . . ?
C49 C48 H48 122(2) . . ?
C54 C49 C50 120.2(3) . . ?
C54 C49 C48 117.2(3) . . ?
C50 C49 C48 122.6(3) . . ?
C51 C50 C49 116.9(3) . . ?
C51 C50 P3 121.4(2) . . ?
C49 C50 P3 121.4(2) . . ?
C52 C51 C50 121.8(3) . . ?
C52 C51 H51 120(2) . . ?
C50 C51 H51 118(2) . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 121(2) . . ?
C51 C52 H52 118(2) . . ?
C52 C53 C54 119.1(3) . . ?
C52 C53 H53 123.0(18) . . ?
C54 C53 H53 117.9(18) . . ?
C53 C54 C49 121.3(3) . . ?
C53 C54 H54 120.3(18) . . ?
C49 C54 H54 118.4(18) . . ?
C56 C55 C60 118.0(3) . . ?
C56 C55 P3 125.5(2) . . ?
C60 C55 P3 116.4(2) . . ?
C55 C56 C57 120.9(3) . . ?
C55 C56 H56 119(2) . . ?
C57 C56 H56 120(2) . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 124(2) . . ?
C56 C57 H57 116(2) . . ?
C59 C58 C57 120.0(3) . . ?
C59 C58 H58 118(2) . . ?
C57 C58 H58 122(2) . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 124(3) . . ?
C60 C59 H59 116(3) . . ?
C59 C60 C55 121.1(3) . . ?
C59 C60 H60 118(2) . . ?
C55 C60 H60 121(2) . . ?
C62 C61 C66 117.5(3) . . ?
C62 C61 P3 126.4(2) . . ?
C66 C61 P3 116.1(2) . . ?
C63 C62 C61 121.1(3) . . ?
C63 C62 H62 119.4(18) . . ?
C61 C62 H62 119.4(18) . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 121(2) . . ?
C64 C63 H63 118(2) . . ?
C65 C64 C63 119.2(3) . . ?
C65 C64 H64 121.9(18) . . ?
C63 C64 H64 118.8(19) . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H65 117(2) . . ?
C66 C65 H65 122(2) . . ?
C65 C66 C61 121.1(3) . . ?
C65 C66 H66 120.2(18) . . ?
C61 C66 H66 118.6(19) . . ?
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 C15 1.829(3) . ?
P1 C21 1.834(3) . ?
P1 C10 1.847(3) . ?
P2 C41 1.833(3) . ?
P2 C35 1.838(3) . ?
P2 C30 1.845(3) . ?
P3 C55 1.838(3) . ?
P3 C50 1.848(3) . ?
P3 C61 1.851(3) . ?
C1 N7 1.463(4) . ?
C1 C6 1.535(4) . ?
C1 C2 1.536(4) . ?
C1 H1 0.96(3) . ?
C2 C3 1.534(4) . ?
C2 H2A 0.98(3) . ?
C2 H2B 0.99(3) . ?
C3 N27 1.472(3) . ?
C3 C4 1.523(4) . ?
C3 H3 1.00(3) . ?
C4 C5 1.532(4) . ?
C4 H4A 1.08(3) . ?
C4 H4B 0.92(3) . ?
C5 N47 1.481(4) . ?
C5 C6 1.520(4) . ?
C5 H5 1.03(3) . ?
C6 H6A 0.97(3) . ?
C6 H6B 0.95(4) . ?
N7 C8 1.269(3) . ?
C8 C9 1.479(4) . ?
C8 H8 1.00(3) . ?
C9 C14 1.396(4) . ?
C9 C10 1.412(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.93(2) . ?
C12 C13 1.363(5) . ?
C12 H12 0.89(3) . ?
C13 C14 1.383(5) . ?
C13 H13 0.97(3) . ?
C14 H14 0.98(3) . ?
C15 C20 1.394(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.382(5) . ?
C16 H16 0.96(3) . ?
C17 C18 1.378(5) . ?
C17 H17 0.98(4) . ?
C18 C19 1.377(5) . ?
C18 H18 0.95(4) . ?
C19 C20 1.393(5) . ?
C19 H19 1.00(4) . ?
C20 H20 0.97(3) . ?
C21 C26 1.393(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.95(3) . ?
C23 C24 1.380(5) . ?
C23 H23 0.95(4) . ?
C24 C25 1.374(5) . ?
C24 H24 0.96(4) . ?
C25 C26 1.381(4) . ?
C25 H25 0.94(3) . ?
C26 H26 0.93(3) . ?
N27 C28 1.266(3) . ?
C28 C29 1.488(4) . ?
C28 H28 1.02(3) . ?
C29 C34 1.396(4) . ?
C29 C30 1.408(4) . ?
C30 C31 1.402(4) . ?
C31 C32 1.383(4) . ?
C31 H31 0.98(3) . ?
C32 C33 1.378(5) . ?
C32 H32 0.97(4) . ?
C33 C34 1.386(4) . ?
C33 H33 0.95(3) . ?
C34 H34 0.98(3) . ?
C35 C36 1.394(4) . ?
C35 C40 1.395(4) . ?
C36 C37 1.387(5) . ?
C36 H36 0.98(3) . ?
C37 C38 1.367(5) . ?
C37 H37 0.94(4) . ?
C38 C39 1.385(4) . ?
C38 H38 0.96(3) . ?
C39 C40 1.390(4) . ?
C39 H39 0.93(3) . ?
C40 H40 0.99(3) . ?
C41 C46 1.383(4) . ?
C41 C42 1.387(4) . ?
C42 C43 1.383(4) . ?
C42 H42 0.93(3) . ?
C43 C44 1.375(5) . ?
C43 H43 0.94(3) . ?
C44 C45 1.371(5) . ?
C44 H44 1.00(3) . ?
C45 C46 1.401(4) . ?
C45 H45 0.93(4) . ?
C46 H46 0.93(3) . ?
N47 C48 1.243(4) . ?
C48 C49 1.473(4) . ?
C48 H48 1.05(4) . ?
C49 C54 1.396(4) . ?
C49 C50 1.416(4) . ?
C50 C51 1.403(4) . ?
C51 C52 1.384(4) . ?
C51 H51 0.98(4) . ?
C52 C53 1.376(5) . ?
C52 H52 0.95(4) . ?
C53 C54 1.382(4) . ?
C53 H53 0.91(3) . ?
C54 H54 1.02(3) . ?
C55 C56 1.378(4) . ?
C55 C60 1.392(4) . ?
C56 C57 1.398(4) . ?
C56 H56 0.94(3) . ?
C57 C58 1.375(5) . ?
C57 H57 1.00(4) . ?
C58 C59 1.367(5) . ?
C58 H58 0.96(4) . ?
C59 C60 1.385(4) . ?
C59 H59 0.87(4) . ?
C60 H60 0.91(3) . ?
C61 C62 1.391(4) . ?
C61 C66 1.396(4) . ?
C62 C63 1.380(4) . ?
C62 H62 0.97(3) . ?
C63 C64 1.382(4) . ?
C63 H63 0.94(3) . ?
C64 C65 1.376(5) . ?
C64 H64 0.95(3) . ?
C65 C66 1.382(5) . ?
C65 H65 0.92(4) . ?
C66 H66 1.00(3) . ?
