#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014806.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_7014806
loop_
_publ_author_name
'Ballesteros-Garrido, Rafael'
'Bonnafoux, Laurence'
'Blanco, Fernando'
'Ballesteros, Rafael'
'Leroux, Frédéric R'
'Abarca, Belén'
'Colobert, Françoise'
'Alkorta, Ibon'
'Elguero, José'
_publ_section_title
;
 [1,2,3]Triazolo[1,5-a]pyridyl phosphines reflecting the influence of
 phosphorus lone pair orientation on spectroscopic properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1387
_journal_page_last               1395
_journal_paper_doi               10.1039/c0dt01183e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C19 H28 N3 P'
_chemical_formula_sum            'C19 H28 N3 P'
_chemical_formula_weight         329.41
_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
_cell_angle_alpha                100.619(3)
_cell_angle_beta                 90.506(3)
_cell_angle_gamma                119.238(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1873(7)
_cell_length_b                   11.4055(7)
_cell_length_c                   16.9232(8)
_cell_measurement_reflns_used    16205
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1839.63(19)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19790
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1076P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                4333
_reflns_number_total             8370
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            C0DT01183E.TXT
_cod_data_source_block           colo38
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1839.63(18)
_cod_database_code               7014806
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
C1 C 0.5325(3) 0.2621(3) 0.19165(18) 0.0353(8) Uani 1 1 d . . .
C2 C 0.6244(3) 0.2740(3) 0.13523(19) 0.0355(8) Uani 1 1 d . . .
C3 C 0.6516(4) 0.1852(4) 0.0795(2) 0.0519(10) Uani 1 1 d . . .
H3 H 0.6026 0.0889 0.0770 0.062 Uiso 1 1 calc R . .
C4 C 0.7485(4) 0.2383(4) 0.0297(3) 0.0666(12) Uani 1 1 d . . .
H4 H 0.7664 0.1796 -0.0097 0.080 Uiso 1 1 calc R . .
C5 C 0.8240(4) 0.3843(4) 0.0368(2) 0.0578(11) Uani 1 1 d . . .
H5 H 0.8920 0.4198 0.0013 0.069 Uiso 1 1 calc R . .
C6 C 0.8045(3) 0.4746(3) 0.0910(2) 0.0408(8) Uani 1 1 d . . .
C7 C 0.4229(4) 0.1332(3) 0.2129(2) 0.0480(9) Uani 1 1 d . . .
H7A H 0.3687 0.1559 0.2516 0.072 Uiso 1 1 calc R . .
H7B H 0.4658 0.0891 0.2371 0.072 Uiso 1 1 calc R . .
H7C H 0.3622 0.0703 0.1638 0.072 Uiso 1 1 calc R . .
C8 C 0.8036(3) 0.7298(3) 0.09065(18) 0.0375(8) Uani 1 1 d . . .
H8 H 0.7499 0.7239 0.1381 0.045 Uiso 1 1 calc R . .
C9 C 0.7045(4) 0.6470(3) 0.0132(2) 0.0520(10) Uani 1 1 d . . .
H9A H 0.7584 0.6416 -0.0320 0.062 Uiso 1 1 calc R . .
H9B H 0.6423 0.5521 0.0199 0.062 Uiso 1 1 calc R . .
C10 C 0.6185(4) 0.7079(4) -0.0085(2) 0.0600(11) Uani 1 1 d . . .
H10A H 0.5534 0.6994 0.0322 0.072 Uiso 1 1 calc R . .
H10B H 0.5637 0.6549 -0.0617 0.072 Uiso 1 1 calc R . .
C11 C 0.7061(4) 0.8584(3) -0.0123(2) 0.0479(9) Uani 1 1 d . . .
H11A H 0.7620 0.8663 -0.0582 0.057 Uiso 1 1 calc R . .
H11B H 0.6454 0.8961 -0.0216 0.057 Uiso 1 1 calc R . .
C12 C 0.8005(4) 0.9407(3) 0.0656(2) 0.0559(11) Uani 1 1 d . . .
H12A H 0.7446 0.9401 0.1107 0.067 Uiso 1 1 calc R . .
H12B H 0.8600 1.0373 0.0610 0.067 Uiso 1 1 calc R . .
C13 C 0.8896(4) 0.8808(4) 0.0836(2) 0.0583(11) Uani 1 1 d . . .
H13A H 0.9500 0.9360 0.1349 0.070 Uiso 1 1 calc R . .
H13B H 0.9494 0.8869 0.0399 0.070 Uiso 1 1 calc R . .
C14 C 0.9780(3) 0.7107(3) 0.2150(2) 0.0422(9) Uani 1 1 d . . .
H14 H 0.8949 0.6710 0.2446 0.051 Uiso 1 1 calc R . .
C15 C 1.0667(6) 0.6483(5) 0.2302(3) 0.0936(18) Uani 1 1 d . . .
H15A H 1.1406 0.6757 0.1942 0.112 Uiso 1 1 calc R . .
H15B H 1.0091 0.5468 0.2158 0.112 Uiso 1 1 calc R . .
C16 C 1.1323(6) 0.6917(4) 0.3174(3) 0.0915(18) Uani 1 1 d . . .
H16A H 1.0591 0.6532 0.3529 0.110 Uiso 1 1 calc R . .
H16B H 1.1940 0.6533 0.3219 0.110 Uiso 1 1 calc R . .
C17 C 1.2137(4) 0.8455(4) 0.3454(2) 0.0539(10) Uani 1 1 d . . .
H17A H 1.2488 0.8698 0.4034 0.065 Uiso 1 1 calc R . .
H17B H 1.2938 0.8835 0.3143 0.065 Uiso 1 1 calc R . .
C18 C 1.1249(4) 0.9068(4) 0.3337(2) 0.0588(11) Uani 1 1 d . . .
H18A H 1.1817 1.0084 0.3491 0.071 Uiso 1 1 calc R . .
H18B H 1.0516 0.8772 0.3701 0.071 Uiso 1 1 calc R . .
C19 C 1.0585(4) 0.8647(4) 0.2465(2) 0.0593(11) Uani 1 1 d . . .
H19A H 0.9959 0.9023 0.2432 0.071 Uiso 1 1 calc R . .
H19B H 1.1316 0.9060 0.2113 0.071 Uiso 1 1 calc R . .
C20 C 0.5176(4) -0.2354(3) 0.2335(2) 0.0471(9) Uani 1 1 d . . .
C21 C 0.6151(3) -0.2013(3) 0.2971(2) 0.0415(8) Uani 1 1 d . . .
C22 C 0.6613(4) -0.2707(4) 0.3385(2) 0.0498(10) Uani 1 1 d . . .
H22 H 0.6215 -0.3678 0.3233 0.060 Uiso 1 1 calc R . .
C23 C 0.7632(4) -0.1966(4) 0.4001(2) 0.0522(10) Uani 1 1 d . . .
H23 H 0.7974 -0.2415 0.4276 0.063 Uiso 1 1 calc R . .
C24 C 0.8197(4) -0.0526(4) 0.4243(2) 0.0451(9) Uani 1 1 d . . .
H24 H 0.8886 -0.0041 0.4695 0.054 Uiso 1 1 calc R . .
C25 C 0.7799(3) 0.0204(3) 0.38573(19) 0.0381(8) Uani 1 1 d . . .
C26 C 0.4180(4) -0.3744(4) 0.1832(2) 0.0614(11) Uani 1 1 d . . .
H26A H 0.3447 -0.4252 0.2152 0.092 Uiso 1 1 calc R . .
H26B H 0.4665 -0.4251 0.1663 0.092 Uiso 1 1 calc R . .
H26C H 0.3776 -0.3638 0.1353 0.092 Uiso 1 1 calc R . .
C27 C 0.7250(3) 0.2497(3) 0.40928(19) 0.0370(8) Uani 1 1 d . . .
H27 H 0.6939 0.2272 0.3501 0.044 Uiso 1 1 calc R . .
C28 C 0.6028(3) 0.1649(3) 0.4533(2) 0.0434(9) Uani 1 1 d . . .
H28A H 0.5619 0.0662 0.4274 0.052 Uiso 1 1 calc R . .
H28B H 0.6368 0.1774 0.5102 0.052 Uiso 1 1 calc R . .
C29 C 0.4914(4) 0.2049(4) 0.4524(2) 0.0493(9) Uani 1 1 d . . .
H29A H 0.4487 0.1811 0.3961 0.059 Uiso 1 1 calc R . .
H29B H 0.4187 0.1515 0.4848 0.059 Uiso 1 1 calc R . .
C30 C 0.5493(4) 0.3578(4) 0.4866(2) 0.0568(10) Uani 1 1 d . . .
H30A H 0.4758 0.3813 0.4813 0.068 Uiso 1 1 calc R . .
H30B H 0.5821 0.3800 0.5448 0.068 Uiso 1 1 calc R . .
C31 C 0.6677(4) 0.4419(4) 0.4416(2) 0.0539(10) Uani 1 1 d . . .
H31A H 0.7072 0.5408 0.4664 0.065 Uiso 1 1 calc R . .
H31B H 0.6323 0.4266 0.3847 0.065 Uiso 1 1 calc R . .
C32 C 0.7814(4) 0.4041(3) 0.4435(2) 0.0459(9) Uani 1 1 d . . .
H32A H 0.8236 0.4286 0.5000 0.055 Uiso 1 1 calc R . .
H32B H 0.8541 0.4581 0.4113 0.055 Uiso 1 1 calc R . .
C33 C 0.9860(3) 0.2775(3) 0.35008(19) 0.0395(8) Uani 1 1 d . . .
H33 H 1.0233 0.3792 0.3631 0.047 Uiso 1 1 calc R . .
C34 C 1.1082(4) 0.2563(4) 0.3662(2) 0.0543(10) Uani 1 1 d . . .
H34A H 1.1453 0.2949 0.4240 0.065 Uiso 1 1 calc R . .
H34B H 1.0754 0.1564 0.3553 0.065 Uiso 1 1 calc R . .
C35 C 1.2233(4) 0.3239(4) 0.3145(2) 0.0578(10) Uani 1 1 d . . .
H35A H 1.2629 0.4249 0.3290 0.069 Uiso 1 1 calc R . .
H35B H 1.2975 0.3034 0.3254 0.069 Uiso 1 1 calc R . .
C36 C 1.1694(4) 0.2718(4) 0.2253(2) 0.0511(10) Uani 1 1 d . . .
H36A H 1.1377 0.1722 0.2095 0.061 Uiso 1 1 calc R . .
H36B H 1.2445 0.3203 0.1928 0.061 Uiso 1 1 calc R . .
C37 C 1.0508(4) 0.2959(4) 0.2081(2) 0.0530(10) Uani 1 1 d . . .
H37A H 1.0145 0.2581 0.1501 0.064 Uiso 1 1 calc R . .
H37B H 1.0850 0.3962 0.2193 0.064 Uiso 1 1 calc R . .
C38 C 0.9342(3) 0.2283(4) 0.25961(19) 0.0465(9) Uani 1 1 d . . .
H38A H 0.8933 0.1271 0.2442 0.056 Uiso 1 1 calc R . .
H38B H 0.8612 0.2504 0.2487 0.056 Uiso 1 1 calc R . .
N1 N 0.5533(3) 0.3883(3) 0.22524(15) 0.0392(7) Uani 1 1 d . . .
N2 N 0.6560(3) 0.4832(3) 0.19351(15) 0.0361(6) Uani 1 1 d . . .
N3 N 0.7000(3) 0.4150(2) 0.13905(15) 0.0330(6) Uani 1 1 d . . .
N4 N 0.5244(3) -0.1185(3) 0.22048(17) 0.0489(8) Uani 1 1 d . . .
N5 N 0.6203(3) -0.0100(3) 0.27317(17) 0.0447(7) Uani 1 1 d . . .
N6 N 0.6763(3) -0.0591(2) 0.32034(16) 0.0368(7) Uani 1 1 d . . .
P1 P 0.92062(9) 0.66163(9) 0.10451(5) 0.0399(3) Uani 1 1 d . . .
P2 P 0.86205(9) 0.20712(9) 0.42435(5) 0.0389(3) Uani 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
N1 C1 C2 109.1(3) . . ?
N1 C1 C7 123.2(3) . . ?
C2 C1 C7 127.7(3) . . ?
C1 C2 N3 103.6(3) . . ?
C1 C2 C3 137.1(3) . . ?
N3 C2 C3 119.3(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 124.1(3) . . ?
C6 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C5 C6 N3 114.8(3) . . ?
C5 C6 P1 121.0(3) . . ?
N3 C6 P1 123.9(2) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 108.7(3) . . ?
C9 C8 P1 110.1(2) . . ?
C13 C8 P1 109.2(2) . . ?
C9 C8 H8 109.6 . . ?
C13 C8 H8 109.6 . . ?
P1 C8 H8 109.6 . . ?
C10 C9 C8 113.3(3) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 112.4(3) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 110.6(3) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 110.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C8 112.3(3) . . ?
C12 C13 H13A 109.1 . . ?
C8 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C8 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C19 C14 C15 109.8(3) . . ?
C19 C14 P1 112.7(2) . . ?
C15 C14 P1 108.0(3) . . ?
C19 C14 H14 108.8 . . ?
C15 C14 H14 108.8 . . ?
P1 C14 H14 108.8 . . ?
C14 C15 C16 113.6(4) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 111.9(3) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 110.2(3) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 112.4(3) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C14 C19 C18 113.3(3) . . ?
C14 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C14 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N4 C20 C21 108.9(3) . . ?
N4 C20 C26 122.3(3) . . ?
C21 C20 C26 128.9(3) . . ?
C20 C21 N6 103.5(3) . . ?
C20 C21 C22 137.2(3) . . ?
N6 C21 C22 119.3(3) . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 123.2(3) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 C25 N6 114.8(3) . . ?
C24 C25 P2 118.3(3) . . ?
N6 C25 P2 126.9(2) . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 109.7(3) . . ?
C28 C27 P2 109.2(2) . . ?
C32 C27 P2 109.5(2) . . ?
C28 C27 H27 109.5 . . ?
C32 C27 H27 109.5 . . ?
P2 C27 H27 109.5 . . ?
C29 C28 C27 112.9(3) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 111.8(3) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 110.3(3) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 112.1(3) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C27 111.7(3) . . ?
C31 C32 H32A 109.3 . . ?
C27 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C27 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C38 109.7(3) . . ?
C34 C33 P2 108.5(2) . . ?
C38 C33 P2 119.1(2) . . ?
C34 C33 H33 106.3 . . ?
C38 C33 H33 106.3 . . ?
P2 C33 H33 106.3 . . ?
C35 C34 C33 112.8(3) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 110.8(3) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 110.3(3) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 111.8(3) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C33 111.6(3) . . ?
C37 C38 H38A 109.3 . . ?
C33 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C33 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
N2 N1 C1 109.9(3) . . ?
N1 N2 N3 106.6(2) . . ?
N2 N3 C6 125.6(3) . . ?
N2 N3 C2 110.9(2) . . ?
C6 N3 C2 123.5(3) . . ?
N5 N4 C20 110.3(3) . . ?
N4 N5 N6 106.3(3) . . ?
N5 N6 C21 111.1(3) . . ?
N5 N6 C25 125.6(3) . . ?
C21 N6 C25 123.3(3) . . ?
C6 P1 C8 104.22(15) . . ?
C6 P1 C14 100.94(14) . . ?
C8 P1 C14 106.00(16) . . ?
C25 P2 C27 105.17(14) . . ?
C25 P2 C33 102.82(15) . . ?
C27 P2 C33 107.04(14) . . ?
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
C1 N1 1.348(4) . ?
C1 C2 1.384(4) . ?
C1 C7 1.495(4) . ?
C2 N3 1.392(4) . ?
C2 C3 1.401(5) . ?
C3 C4 1.347(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.432(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(5) . ?
C5 H5 0.9500 . ?
C6 N3 1.391(4) . ?
C6 P1 1.843(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(4) . ?
C8 C13 1.538(4) . ?
C8 P1 1.852(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.512(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.514(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.510(4) . ?
C14 C15 1.520(6) . ?
C14 P1 1.861(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.522(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.502(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.497(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.527(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N4 1.357(4) . ?
C20 C21 1.383(5) . ?
C20 C26 1.496(5) . ?
C21 N6 1.388(4) . ?
C21 C22 1.408(5) . ?
C22 C23 1.346(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(4) . ?
C24 H24 0.9500 . ?
C25 N6 1.404(4) . ?
C25 P2 1.837(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.534(4) . ?
C27 C32 1.539(4) . ?
C27 P2 1.849(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.523(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.521(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.531(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(5) . ?
C33 C38 1.531(4) . ?
C33 P2 1.861(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.523(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.530(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N1 N2 1.338(3) . ?
N2 N3 1.347(4) . ?
N4 N5 1.325(4) . ?
N5 N6 1.357(4) . ?
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
N1 C1 C2 N3 0.5(3) . . . . ?
C7 C1 C2 N3 178.7(3) . . . . ?
N1 C1 C2 C3 -177.0(4) . . . . ?
C7 C1 C2 C3 1.2(6) . . . . ?
C1 C2 C3 C4 175.7(4) . . . . ?
N3 C2 C3 C4 -1.5(5) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 N3 -2.1(6) . . . . ?
C4 C5 C6 P1 172.3(3) . . . . ?
C13 C8 C9 C10 -52.6(4) . . . . ?
P1 C8 C9 C10 -172.2(2) . . . . ?
C8 C9 C10 C11 53.3(4) . . . . ?
C9 C10 C11 C12 -54.0(5) . . . . ?
C10 C11 C12 C13 56.3(4) . . . . ?
C11 C12 C13 C8 -58.6(4) . . . . ?
C9 C8 C13 C12 55.4(4) . . . . ?
P1 C8 C13 C12 175.5(3) . . . . ?
C19 C14 C15 C16 51.3(5) . . . . ?
P1 C14 C15 C16 174.5(4) . . . . ?
C14 C15 C16 C17 -54.6(6) . . . . ?
C15 C16 C17 C18 55.0(6) . . . . ?
C16 C17 C18 C19 -55.1(5) . . . . ?
C15 C14 C19 C18 -50.9(5) . . . . ?
P1 C14 C19 C18 -171.2(3) . . . . ?
C17 C18 C19 C14 54.5(5) . . . . ?
N4 C20 C21 N6 0.8(4) . . . . ?
C26 C20 C21 N6 -179.8(3) . . . . ?
N4 C20 C21 C22 -178.7(4) . . . . ?
C26 C20 C21 C22 0.7(7) . . . . ?
C20 C21 C22 C23 -180.0(4) . . . . ?
N6 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C22 C23 C24 C25 -2.7(6) . . . . ?
C23 C24 C25 N6 0.9(5) . . . . ?
C23 C24 C25 P2 179.7(3) . . . . ?
C32 C27 C28 C29 53.4(4) . . . . ?
P2 C27 C28 C29 173.4(2) . . . . ?
C27 C28 C29 C30 -55.1(4) . . . . ?
C28 C29 C30 C31 55.0(4) . . . . ?
C29 C30 C31 C32 -56.0(4) . . . . ?
C30 C31 C32 C27 56.2(4) . . . . ?
C28 C27 C32 C31 -53.5(4) . . . . ?
P2 C27 C32 C31 -173.3(2) . . . . ?
C38 C33 C34 C35 54.5(4) . . . . ?
P2 C33 C34 C35 -173.9(3) . . . . ?
C33 C34 C35 C36 -56.5(4) . . . . ?
C34 C35 C36 C37 56.4(4) . . . . ?
C35 C36 C37 C38 -56.8(4) . . . . ?
C36 C37 C38 C33 56.0(4) . . . . ?
C34 C33 C38 C37 -53.6(4) . . . . ?
P2 C33 C38 C37 -179.3(3) . . . . ?
C2 C1 N1 N2 -0.4(3) . . . . ?
C7 C1 N1 N2 -178.7(3) . . . . ?
C1 N1 N2 N3 0.1(3) . . . . ?
N1 N2 N3 C6 178.8(3) . . . . ?
N1 N2 N3 C2 0.2(3) . . . . ?
C5 C6 N3 N2 -175.6(3) . . . . ?
P1 C6 N3 N2 10.1(4) . . . . ?
C5 C6 N3 C2 2.8(5) . . . . ?
P1 C6 N3 C2 -171.6(2) . . . . ?
C1 C2 N3 N2 -0.5(3) . . . . ?
C3 C2 N3 N2 177.6(3) . . . . ?
C1 C2 N3 C6 -179.1(3) . . . . ?
C3 C2 N3 C6 -1.0(5) . . . . ?
C21 C20 N4 N5 -0.8(4) . . . . ?
C26 C20 N4 N5 179.7(3) . . . . ?
C20 N4 N5 N6 0.4(4) . . . . ?
N4 N5 N6 C21 0.1(4) . . . . ?
N4 N5 N6 C25 -178.3(3) . . . . ?
C20 C21 N6 N5 -0.5(4) . . . . ?
C22 C21 N6 N5 179.1(3) . . . . ?
C20 C21 N6 C25 177.9(3) . . . . ?
C22 C21 N6 C25 -2.5(5) . . . . ?
C24 C25 N6 N5 179.9(3) . . . . ?
P2 C25 N6 N5 1.2(5) . . . . ?
C24 C25 N6 C21 1.7(4) . . . . ?
P2 C25 N6 C21 -177.0(2) . . . . ?
C5 C6 P1 C8 126.0(3) . . . . ?
N3 C6 P1 C8 -60.1(3) . . . . ?
C5 C6 P1 C14 -124.2(3) . . . . ?
N3 C6 P1 C14 49.7(3) . . . . ?
C9 C8 P1 C6 -49.5(2) . . . . ?
C13 C8 P1 C6 -168.8(2) . . . . ?
C9 C8 P1 C14 -155.5(2) . . . . ?
C13 C8 P1 C14 85.2(3) . . . . ?
C19 C14 P1 C6 -170.9(3) . . . . ?
C15 C14 P1 C6 67.7(3) . . . . ?
C19 C14 P1 C8 -62.5(3) . . . . ?
C15 C14 P1 C8 176.2(3) . . . . ?
C24 C25 P2 C27 -144.7(3) . . . . ?
N6 C25 P2 C27 34.0(3) . . . . ?
C24 C25 P2 C33 103.4(3) . . . . ?
N6 C25 P2 C33 -77.9(3) . . . . ?
C28 C27 P2 C25 57.3(2) . . . . ?
C32 C27 P2 C25 177.4(2) . . . . ?
C28 C27 P2 C33 166.1(2) . . . . ?
C32 C27 P2 C33 -73.7(2) . . . . ?
C34 C33 P2 C25 -74.8(2) . . . . ?
C38 C33 P2 C25 51.5(3) . . . . ?
C34 C33 P2 C27 174.7(2) . . . . ?
C38 C33 P2 C27 -59.1(3) . . . . ?
