#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/11/2011112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011112
loop_
_publ_author_name
'Ellis, Dianne D.'
'Spek, Anthony L.'
'Imhoff, Pieter'
'Elsevier, Cornelis J.'
_publ_section_title
;{[(N-Methyl-p-toluidino)diphenylphosphoranylidene]methyl}(N-methyl-p-toluidino)diphenylphosphonium
 iodide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              836
_journal_page_last               837
_journal_paper_doi               10.1107/S0108270100004170
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C41 H41 N2 P2 + , I -'
_chemical_formula_sum            'C41 H41 I N2 P2'
_chemical_formula_weight         750.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.819(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3126(5)
_cell_length_b                   14.3251(5)
_cell_length_c                   18.9767(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      14.0
_cell_volume                     3600.3(2)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Enraf Nonius CAD-4F'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0368
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8582
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  .877
_exptl_absorpt_correction_T_min  .788
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.352
_refine_diff_density_min         -.965
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          .0851
_refine_ls_R_factor_gt           .0471
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0489P)²+3.4354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1208
_reflns_number_gt                5992
_reflns_number_total             8582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fg1596.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011112
_cod_database_fobs_code          2011112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 .70774(5) .22908(5) .20870(4) .03127(16) Uani d . 1 . . P
P2 .75940(6) .01665(5) .21083(4) .03257(17) Uani d . 1 . . P
N1 .80742(19) .29886(17) .21373(14) .0379(6) Uani d . 1 . . N
N2 .66219(19) -.05518(18) .21320(14) .0409(6) Uani d . 1 . . N
C1 .7284(2) .1223(2) .17440(16) .0338(6) Uani d . 1 . . C
H1 .723(2) .125(2) .1224(17) .037(9) Uiso d . 1 . . H
C2 .6057(2) .2817(2) .15102(15) .0357(6) Uani d . 1 . . C
C3 .6031(3) .3760(2) .13516(18) .0472(8) Uani d . 1 . . C
H3 .6548 .4148 .1544 .057 Uiso calc R 1 . . H
C4 .5243(3) .4130(3) .0910(2) .0573(10) Uani d . 1 . . C
H4 .5228 .4767 .0814 .069 Uiso calc R 1 . . H
C5 .4478(3) .3565(3) .06124(19) .0547(9) Uani d . 1 . . C
H5 .3952 .3817 .0312 .066 Uiso calc R 1 . . H
C6 .4496(2) .2628(3) .07619(19) .0527(9) Uani d . 1 . . C
H6 .3982 .2244 .0560 .063 Uiso calc R 1 . . H
C7 .5276(2) .2251(2) .12108(17) .0438(7) Uani d . 1 . . C
H7 .5278 .1616 .1313 .053 Uiso calc R 1 . . H
C8 .6730(2) .2260(2) .29823(16) .0370(6) Uani d . 1 . . C
C9 .5745(2) .2077(2) .31212(19) .0468(8) Uani d . 1 . . C
H9 .5240 .2004 .2750 .056 Uiso calc R 1 . . H
C10 .5518(3) .2004(3) .3817(2) .0610(10) Uani d . 1 . . C
H10 .4862 .1868 .3911 .073 Uiso calc R 1 . . H
C11 .6258(3) .2131(3) .4366(2) .0651(11) Uani d . 1 . . C
H11 .6099 .2089 .4831 .078 Uiso calc R 1 . . H
C12 .7230(3) .2319(3) .42324(19) .0572(9) Uani d . 1 . . C
H12 .7728 .2405 .4607 .069 Uiso calc R 1 . . H
C13 .7473(3) .2379(3) .35474(18) .0473(8) Uani d . 1 . . C
H13 .8135 .2500 .3460 .057 Uiso calc R 1 . . H
C14 .8098(3) .3909(2) .2490(2) .0502(8) Uani d . 1 . . C
H14A .8680 .3945 .2832 .075 Uiso calc R 1 . . H
H14B .7498 .3988 .2724 .075 Uiso calc R 1 . . H
H14C .8134 .4392 .2143 .075 Uiso calc R 1 . . H
C15 .8963(2) .2792(2) .17885(16) .0363(6) Uani d . 1 . . C
C16 .9005(3) .2991(2) .10848(18) .0465(8) Uani d . 1 . . C
H16 .8435 .3218 .0815 .056 Uiso calc R 1 . . H
C17 .9891(3) .2855(3) .0775(2) .0547(9) Uani d . 1 . . C
H17 .9905 .2979 .0295 .066 Uiso calc R 1 . . H
C18 1.0759(3) .2539(3) .1168(2) .0531(9) Uani d . 1 . . C
C19 1.0706(2) .2334(3) .1875(2) .0526(9) Uani d . 1 . . C
H19 1.1274 .2103 .2145 .063 Uiso calc R 1 . . H
C20 .9822(2) .2467(2) .21863(18) .0462(8) Uani d . 1 . . C
H20 .9804 .2338 .2665 .055 Uiso calc R 1 . . H
C21 1.1731(3) .2429(4) .0831(3) .0810(14) Uani d . 1 . . C
H21A 1.2263 .2253 .1186 .121 Uiso calc R 1 . . H
H21B 1.1900 .3009 .0619 .121 Uiso calc R 1 . . H
H21C 1.1649 .1953 .0473 .121 Uiso calc R 1 . . H
C22 .6704(3) -.1469(2) .2488(2) .0503(8) Uani d . 1 . . C
H22A .6196 -.1519 .2811 .076 Uiso calc R 1 . . H
H22B .7360 -.1530 .2744 .076 Uiso calc R 1 . . H
H22C .6609 -.1956 .2139 .076 Uiso calc R 1 . . H
C23 .5665(2) -.0399(2) .17224(18) .0410(7) Uani d . 1 . . C
C24 .5508(3) -.0704(3) .1033(2) .0578(10) Uani d . 1 . . C
H24 .6035 -.0977 .0821 .069 Uiso calc R 1 . . H
C25 .4572(4) -.0607(3) .0655(3) .0753(13) Uani d . 1 . . C
H25 .4477 -.0822 .0191 .090 Uiso calc R 1 . . H
C26 .3786(3) -.0205(3) .0946(3) .0736(13) Uani d . 1 . . C
C27 .3935(3) .0104(3) .1639(3) .0727(14) Uani d . 1 . . C
H27 .3407 .0386 .1844 .087 Uiso calc R 1 . . H
C28 .4882(3) -.0005(3) .2035(2) .0540(9) Uani d . 1 . . C
H28 .4975 .0187 .2505 .065 Uiso calc R 1 . . H
C29 .2744(4) -.0103(4) .0527(4) .121(3) Uani d . 1 . . C
H29A .2238 -.0042 .0850 .182 Uiso calc R 1 . . H
H29B .2605 -.0645 .0236 .182 Uiso calc R 1 . . H
H29C .2738 .0442 .0232 .182 Uiso calc R 1 . . H
C30 .8141(2) .0214(2) .30156(16) .0370(6) Uani d . 1 . . C
C31 .7527(2) .0092(2) .35614(17) .0445(8) Uani d . 1 . . C
H31 .6841 -.0022 .3453 .053 Uiso calc R 1 . . H
C32 .7924(3) .0138(3) .42560(19) .0535(9) Uani d . 1 . . C
H32 .7512 .0047 .4618 .064 Uiso calc R 1 . . H
C33 .8939(3) .0320(3) .4415(2) .0604(10) Uani d . 1 . . C
H33 .9208 .0354 .4886 .072 Uiso calc R 1 . . H
C34 .9558(3) .0453(3) .3885(2) .0619(10) Uani d . 1 . . C
H34 1.0239 .0589 .3997 .074 Uiso calc R 1 . . H
C35 .9164(3) .0382(3) .31857(19) .0488(8) Uani d . 1 . . C
H35 .9586 .0446 .2827 .059 Uiso calc R 1 . . H
C36 .8512(2) -.0341(2) .15745(16) .0370(6) Uani d . 1 . . C
C37 .8521(3) -.1285(2) .14133(19) .0479(8) Uani d . 1 . . C
H37 .8040 -.1680 .1575 .057 Uiso calc R 1 . . H
C38 .9246(3) -.1641(3) .1012(2) .0552(9) Uani d . 1 . . C
H38 .9245 -.2274 .0904 .066 Uiso calc R 1 . . H
C39 .9959(3) -.1072(3) .0773(2) .0552(9) Uani d . 1 . . C
H39 1.0448 -.1318 .0510 .066 Uiso calc R 1 . . H
C40 .9954(3) -.0128(3) .0924(2) .0536(9) Uani d . 1 . . C
H40 1.0437 .0261 .0758 .064 Uiso calc R 1 . . H
C41 .9233(2) .0238(2) .13203(18) .0456(8) Uani d . 1 . . C
H41 .9230 .0875 .1418 .055 Uiso calc R 1 . . H
I1 .25447(2) .118402(18) .374177(18) .06976(12) Uani d . 1 . . I
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .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_publ_flag
N1 P1 C1 113.99(14) y
N1 P1 C8 103.94(14) y
C1 P1 C8 113.95(14) y
N1 P1 C2 109.26(14) y
C1 P1 C2 106.43(14) y
C8 P1 C2 109.20(14) y
N2 P2 C1 113.96(14) y
N2 P2 C30 103.81(14) y
C1 P2 C30 114.43(14) y
N2 P2 C36 109.75(14) y
C1 P2 C36 106.21(15) y
C30 P2 C36 108.60(14) y
C15 N1 C14 113.7(2) y
C15 N1 P1 123.1(2) y
C14 N1 P1 123.0(2) y
C23 N2 C22 113.7(2) y
C23 N2 P2 122.8(2) y
C22 N2 P2 122.9(2) y
P1 C1 P2 133.64(19) y
C3 C2 C7 118.6(3) ?
C3 C2 P1 122.4(2) ?
C7 C2 P1 119.0(2) ?
C4 C3 C2 120.5(3) ?
C4 C3 H3 119.7 ?
C2 C3 H3 119.7 ?
C5 C4 C3 120.6(3) ?
C5 C4 H4 119.7 ?
C3 C4 H4 119.7 ?
C6 C5 C4 119.6(3) ?
C6 C5 H5 120.2 ?
C4 C5 H5 120.2 ?
C5 C6 C7 120.4(4) ?
C5 C6 H6 119.8 ?
C7 C6 H6 119.8 ?
C6 C7 C2 120.4(3) ?
C6 C7 H7 119.8 ?
C2 C7 H7 119.8 ?
C9 C8 C13 119.2(3) ?
C9 C8 P1 121.4(3) ?
C13 C8 P1 119.4(2) ?
C8 C9 C10 119.7(3) ?
C8 C9 H9 120.1 ?
C10 C9 H9 120.1 ?
C11 C10 C9 120.2(4) ?
C11 C10 H10 119.9 ?
C9 C10 H10 119.9 ?
C12 C11 C10 120.4(4) ?
C12 C11 H11 119.8 ?
C10 C11 H11 119.8 ?
C11 C12 C13 120.3(4) ?
C11 C12 H12 119.9 ?
C13 C12 H12 119.9 ?
C12 C13 C8 120.2(3) ?
C12 C13 H13 119.9 ?
C8 C13 H13 119.9 ?
N1 C14 H14A 109.5 ?
N1 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
N1 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C16 C15 C20 119.2(3) ?
C16 C15 N1 121.5(3) ?
C20 C15 N1 119.1(3) ?
C15 C16 C17 120.3(3) ?
C15 C16 H16 119.8 ?
C17 C16 H16 119.8 ?
C16 C17 C18 121.1(3) ?
C16 C17 H17 119.4 ?
C18 C17 H17 119.4 ?
C19 C18 C17 118.0(3) ?
C19 C18 C21 121.3(4) ?
C17 C18 C21 120.7(4) ?
C18 C19 C20 121.0(3) ?
C18 C19 H19 119.5 ?
C20 C19 H19 119.5 ?
C19 C20 C15 120.3(3) ?
C19 C20 H20 119.9 ?
C15 C20 H20 119.9 ?
C18 C21 H21A 109.5 ?
C18 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C18 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
N2 C22 H22A 109.5 ?
N2 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
N2 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C28 C23 C24 119.6(3) ?
C28 C23 N2 119.9(3) ?
C24 C23 N2 120.4(3) ?
C23 C24 C25 120.3(4) ?
C23 C24 H24 119.9 ?
C25 C24 H24 119.9 ?
C26 C25 C24 121.5(5) ?
C26 C25 H25 119.2 ?
C24 C25 H25 119.2 ?
C25 C26 C27 118.7(4) ?
C25 C26 C29 121.5(6) ?
C27 C26 C29 119.9(5) ?
C26 C27 C28 120.4(4) ?
C26 C27 H27 119.8 ?
C28 C27 H27 119.8 ?
C23 C28 C27 119.5(4) ?
C23 C28 H28 120.3 ?
C27 C28 H28 120.3 ?
C26 C29 H29A 109.5 ?
C26 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C26 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C35 C30 C31 119.0(3) ?
C35 C30 P2 121.4(3) ?
C31 C30 P2 119.6(2) ?
C32 C31 C30 120.7(3) ?
C32 C31 H31 119.7 ?
C30 C31 H31 119.7 ?
C31 C32 C33 119.5(3) ?
C31 C32 H32 120.2 ?
C33 C32 H32 120.2 ?
C34 C33 C32 120.8(3) ?
C34 C33 H33 119.6 ?
C32 C33 H33 119.6 ?
C33 C34 C35 119.6(4) ?
C33 C34 H34 120.2 ?
C35 C34 H34 120.2 ?
C34 C35 C30 120.3(3) ?
C34 C35 H35 119.8 ?
C30 C35 H35 119.8 ?
C37 C36 C41 118.9(3) ?
C37 C36 P2 122.4(2) ?
C41 C36 P2 118.8(2) ?
C38 C37 C36 120.2(3) ?
C38 C37 H37 119.9 ?
C36 C37 H37 119.9 ?
C39 C38 C37 120.6(3) ?
C39 C38 H38 119.7 ?
C37 C38 H38 119.7 ?
C38 C39 C40 119.9(3) ?
C38 C39 H39 120.1 ?
C40 C39 H39 120.1 ?
C39 C40 C41 120.2(3) ?
C39 C40 H40 119.9 ?
C41 C40 H40 119.9 ?
C40 C41 C36 120.2(3) ?
C40 C41 H41 119.9 ?
C36 C41 H41 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 . 1.656(3) y
P1 C1 . 1.696(3) y
P1 C8 . 1.806(3) y
P1 C2 . 1.820(3) y
P2 N2 . 1.658(3) y
P2 C1 . 1.697(3) y
P2 C30 . 1.801(3) y
P2 C36 . 1.816(3) y
N1 C15 . 1.441(4) y
N1 C14 . 1.477(4) y
N2 C23 . 1.440(4) y
N2 C22 . 1.477(4) y
C1 H1 . .98(3) ?
C2 C3 . 1.384(4) ?
C2 C7 . 1.393(4) ?
C3 C4 . 1.380(5) ?
C3 H3 . .9300 ?
C4 C5 . 1.377(6) ?
C4 H4 . .9300 ?
C5 C6 . 1.371(5) ?
C5 H5 . .9300 ?
C6 C7 . 1.384(5) ?
C6 H6 . .9300 ?
C7 H7 . .9300 ?
C8 C9 . 1.387(4) ?
C8 C13 . 1.394(4) ?
C9 C10 . 1.388(5) ?
C9 H9 . .9300 ?
C10 C11 . 1.371(6) ?
C10 H10 . .9300 ?
C11 C12 . 1.370(6) ?
C11 H11 . .9300 ?
C12 C13 . 1.374(5) ?
C12 H12 . .9300 ?
C13 H13 . .9300 ?
C14 H14A . .9600 ?
C14 H14B . .9600 ?
C14 H14C . .9600 ?
C15 C16 . 1.372(4) ?
C15 C20 . 1.384(4) ?
C16 C17 . 1.384(5) ?
C16 H16 . .9300 ?
C17 C18 . 1.387(5) ?
C17 H17 . .9300 ?
C18 C19 . 1.382(5) ?
C18 C21 . 1.509(5) ?
C19 C20 . 1.383(5) ?
C19 H19 . .9300 ?
C20 H20 . .9300 ?
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?
C22 H22A . .9600 ?
C22 H22B . .9600 ?
C22 H22C . .9600 ?
C23 C28 . 1.372(5) ?
C23 C24 . 1.375(5) ?
C24 C25 . 1.380(6) ?
C24 H24 . .9300 ?
C25 C26 . 1.360(7) ?
C25 H25 . .9300 ?
C26 C27 . 1.381(7) ?
C26 C29 . 1.534(6) ?
C27 C28 . 1.410(6) ?
C27 H27 . .9300 ?
C28 H28 . .9300 ?
C29 H29A . .9600 ?
C29 H29B . .9600 ?
C29 H29C . .9600 ?
C30 C35 . 1.389(4) ?
C30 C31 . 1.394(4) ?
C31 C32 . 1.371(5) ?
C31 H31 . .9300 ?
C32 C33 . 1.379(5) ?
C32 H32 . .9300 ?
C33 C34 . 1.377(6) ?
C33 H33 . .9300 ?
C34 C35 . 1.380(5) ?
C34 H34 . .9300 ?
C35 H35 . .9300 ?
C36 C37 . 1.387(4) ?
C36 C41 . 1.392(4) ?
C37 C38 . 1.385(5) ?
C37 H37 . .9300 ?
C38 C39 . 1.363(5) ?
C38 H38 . .9300 ?
C39 C40 . 1.382(5) ?
C39 H39 . .9300 ?
C40 C41 . 1.382(5) ?
C40 H40 . .9300 ?
C41 H41 . .9300 ?
P1 P2 . 3.1192(11) ?
P1 N2 . 4.119(3) ?
P2 N1 . 4.092(3) ?
N1 C1 . 2.812(4) ?
N1 N2 . 5.427(3) ?
N2 C1 . 2.813(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
C1 P1 N1 C15 12.6(3)
C8 P1 N1 C15 137.2(2)
C2 P1 N1 C15 -106.3(3)
C1 P1 N1 C14 -173.1(3)
C8 P1 N1 C14 -48.4(3)
C2 P1 N1 C14 68.0(3)
C1 P2 N2 C23 15.4(3)
C30 P2 N2 C23 140.6(3)
C36 P2 N2 C23 -103.5(3)
C1 P2 N2 C22 -174.0(3)
C30 P2 N2 C22 -48.8(3)
C36 P2 N2 C22 67.1(3)
N1 P1 C1 P2 96.4(3)
C8 P1 C1 P2 -22.7(3)
C2 P1 C1 P2 -143.1(2)
N2 P2 C1 P1 99.8(3)
C30 P2 C1 P1 -19.5(3)
C36 P2 C1 P1 -139.3(2)
N1 P1 C2 C3 -19.6(3)
C1 P1 C2 C3 -143.1(3)
C8 P1 C2 C3 93.5(3)
N1 P1 C2 C7 159.9(2)
C1 P1 C2 C7 36.4(3)
C8 P1 C2 C7 -87.1(3)
C7 C2 C3 C4 .5(5)
P1 C2 C3 C4 179.9(3)
C2 C3 C4 C5 -1.0(6)
C3 C4 C5 C6 .6(6)
C4 C5 C6 C7 .2(6)
C5 C6 C7 C2 -.7(5)
C3 C2 C7 C6 .4(5)
P1 C2 C7 C6 -179.1(3)
N1 P1 C8 C9 153.9(3)
C1 P1 C8 C9 -81.4(3)
C2 P1 C8 C9 37.4(3)
N1 P1 C8 C13 -29.1(3)
C1 P1 C8 C13 95.5(3)
C2 P1 C8 C13 -145.7(3)
C13 C8 C9 C10 -.8(5)
P1 C8 C9 C10 176.2(3)
C8 C9 C10 C11 1.4(6)
C9 C10 C11 C12 -.9(6)
C10 C11 C12 C13 -.1(6)
C11 C12 C13 C8 .7(6)
C9 C8 C13 C12 -.2(5)
P1 C8 C13 C12 -177.2(3)
C14 N1 C15 C16 -93.3(4)
P1 N1 C15 C16 81.6(4)
C14 N1 C15 C20 81.3(4)
P1 N1 C15 C20 -103.9(3)
C20 C15 C16 C17 .9(5)
N1 C15 C16 C17 175.5(3)
C15 C16 C17 C18 -1.5(6)
C16 C17 C18 C19 2.0(6)
C16 C17 C18 C21 -177.7(4)
C17 C18 C19 C20 -1.9(5)
C21 C18 C19 C20 177.8(4)
C18 C19 C20 C15 1.4(5)
C16 C15 C20 C19 -.9(5)
N1 C15 C20 C19 -175.5(3)
C22 N2 C23 C28 89.4(4)
P2 N2 C23 C28 -99.2(3)
C22 N2 C23 C24 -86.0(4)
P2 N2 C23 C24 85.4(4)
C28 C23 C24 C25 .7(6)
N2 C23 C24 C25 176.1(3)
C23 C24 C25 C26 .5(7)
C24 C25 C26 C27 -.5(7)
C24 C25 C26 C29 -179.6(4)
C25 C26 C27 C28 -.6(6)
C29 C26 C27 C28 178.5(4)
C24 C23 C28 C27 -1.8(5)
N2 C23 C28 C27 -177.3(3)
C26 C27 C28 C23 1.8(6)
N2 P2 C30 C35 151.2(3)
C1 P2 C30 C35 -83.9(3)
C36 P2 C30 C35 34.5(3)
N2 P2 C30 C31 -29.5(3)
C1 P2 C30 C31 95.3(3)
C36 P2 C30 C31 -146.2(3)
C35 C30 C31 C32 .2(5)
P2 C30 C31 C32 -179.1(3)
C30 C31 C32 C33 .9(5)
C31 C32 C33 C34 -.3(6)
C32 C33 C34 C35 -1.4(6)
C33 C34 C35 C30 2.5(6)
C31 C30 C35 C34 -1.9(5)
P2 C30 C35 C34 177.4(3)
N2 P2 C36 C37 -18.2(3)
C1 P2 C36 C37 -141.8(3)
C30 P2 C36 C37 94.7(3)
N2 P2 C36 C41 162.1(2)
C1 P2 C36 C41 38.4(3)
C30 P2 C36 C41 -85.1(3)
C41 C36 C37 C38 .6(5)
P2 C36 C37 C38 -179.1(3)
C36 C37 C38 C39 .3(6)
C37 C38 C39 C40 -.9(6)
C38 C39 C40 C41 .5(6)
C39 C40 C41 C36 .4(6)
C37 C36 C41 C40 -1.0(5)
P2 C36 C41 C40 178.8(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21107236
