#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104097.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_7104097
loop_
_publ_author_name
'Ragogna, Paul J.'
'Burford, Neil'
'D'eon, Mark'
'McDonald, R.'
_publ_section_title
;
 Inhibited chelation in the new γ-phosphino-β-diketiminate to give
 phosphine →  arsine coordination
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   9
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1052
_journal_page_last               1053
_journal_paper_doi               10.1039/b301333b
_journal_year                    2003
_chemical_formula_moiety         'C41 H51 N2 P'
_chemical_formula_sum            'C41 H51 N2 P'
_chemical_formula_weight         602.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.8460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6899(6)
_cell_length_b                   36.444(2)
_cell_length_c                   10.8213(6)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.27
_cell_volume                     3692.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20602
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.8899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5571
_reflns_number_total             7570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301333b.txt
_cod_data_source_block           dal0205
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7104097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.67482(5) 0.081335(13) 0.66318(5) 0.02905(13) Uani 1 1 d . . .
N2 N 1.05972(14) 0.12664(4) 0.93315(15) 0.0272(3) Uani 1 1 d . . .
N1 N 0.88284(16) 0.17664(4) 0.79049(16) 0.0285(3) Uani 1 1 d . . .
C01 C 0.78355(17) 0.15055(5) 0.73013(18) 0.0275(4) Uani 1 1 d . . .
C02 C 0.81813(17) 0.11342(5) 0.76304(18) 0.0278(4) Uani 1 1 d . . .
C03 C 0.96170(17) 0.10177(5) 0.86733(18) 0.0263(4) Uani 1 1 d . . .
C04 C 0.63417(19) 0.16312(5) 0.6255(2) 0.0381(5) Uani 1 1 d . . .
H04A H 0.6327 0.1899 0.6175 0.057 Uiso 1 1 calc R . .
H04B H 0.5673 0.1554 0.6583 0.057 Uiso 1 1 calc R . .
H04C H 0.6059 0.1521 0.5331 0.057 Uiso 1 1 calc R . .
C05 C 0.99686(18) 0.06178(5) 0.8990(2) 0.0331(4) Uani 1 1 d . . .
H05A H 1.0972 0.0592 0.9709 0.050 Uiso 1 1 calc R . .
H05B H 0.9805 0.0490 0.8128 0.050 Uiso 1 1 calc R . .
H05C H 0.9357 0.0511 0.9340 0.050 Uiso 1 1 calc R . .
C06 C 1.20250(17) 0.11825(5) 1.03767(18) 0.0280(4) Uani 1 1 d . . .
C07 C 1.2348(2) 0.10941(5) 1.17594(19) 0.0335(4) Uani 1 1 d . . .
C08 C 1.3783(2) 0.10480(6) 1.2761(2) 0.0435(5) Uani 1 1 d . . .
H08 H 1.4024 0.0988 1.3704 0.052 Uiso 1 1 calc R . .
C09 C 1.4852(2) 0.10875(6) 1.2412(2) 0.0497(6) Uani 1 1 d . . .
H09 H 1.5820 0.1053 1.3109 0.060 Uiso 1 1 calc R . .
C10 C 1.4521(2) 0.11779(6) 1.1048(2) 0.0454(5) Uani 1 1 d . . .
H10 H 1.5267 0.1207 1.0817 0.054 Uiso 1 1 calc R . .
C11 C 1.31112(18) 0.12271(5) 1.0009(2) 0.0348(4) Uani 1 1 d . . .
C12 C 1.2745(2) 0.13133(7) 0.8497(2) 0.0480(6) Uani 1 1 d . . .
H12 H 1.1789 0.1436 0.8037 0.058 Uiso 1 1 calc R . .
C13 C 1.3800(3) 0.15740(8) 0.8375(3) 0.0674(7) Uani 1 1 d . . .
H13A H 1.3498 0.1618 0.7377 0.101 Uiso 1 1 calc R . .
H13B H 1.4755 0.1464 0.8833 0.101 Uiso 1 1 calc R . .
H13C H 1.3824 0.1807 0.8837 0.101 Uiso 1 1 calc R . .
C14 C 1.2612(3) 0.09609(8) 0.7677(3) 0.0682(8) Uani 1 1 d . . .
H14A H 1.2372 0.1022 0.6706 0.102 Uiso 1 1 calc R . .
H14B H 1.1858 0.0806 0.7669 0.102 Uiso 1 1 calc R . .
H14C H 1.3521 0.0828 0.8130 0.102 Uiso 1 1 calc R . .
C15 C 1.1201(2) 0.10528(6) 1.2190(2) 0.0440(5) Uani 1 1 d . . .
H15 H 1.0256 0.1077 1.1317 0.053 Uiso 1 1 calc R . .
C16 C 1.1241(3) 0.06764(8) 1.2820(3) 0.0707(8) Uani 1 1 d . . .
H16A H 1.0483 0.0660 1.3080 0.106 Uiso 1 1 calc R . .
H16B H 1.2170 0.0640 1.3661 0.106 Uiso 1 1 calc R . .
H16C H 1.1095 0.0486 1.2123 0.106 Uiso 1 1 calc R . .
C17 C 1.1289(3) 0.13585(8) 1.3206(3) 0.0728(8) Uani 1 1 d . . .
H17A H 1.0527 0.1325 1.3453 0.109 Uiso 1 1 calc R . .
H17B H 1.1180 0.1598 1.2750 0.109 Uiso 1 1 calc R . .
H17C H 1.2219 0.1348 1.4064 0.109 Uiso 1 1 calc R . .
C18 C 0.86273(17) 0.21541(5) 0.76976(19) 0.0301(4) Uani 1 1 d . . .
C19 C 0.8472(2) 0.23138(6) 0.6454(2) 0.0383(5) Uani 1 1 d . . .
C20 C 0.8319(2) 0.26941(6) 0.6329(2) 0.0512(6) Uani 1 1 d . . .
H20 H 0.8188 0.2809 0.5487 0.061 Uiso 1 1 calc R . .
C21 C 0.8352(2) 0.29052(6) 0.7392(3) 0.0530(6) Uani 1 1 d . . .
H21 H 0.8250 0.3164 0.7283 0.064 Uiso 1 1 calc R . .
C22 C 0.8534(2) 0.27425(6) 0.8623(2) 0.0438(5) Uani 1 1 d . . .
H22 H 0.8559 0.2892 0.9355 0.053 Uiso 1 1 calc R . .
C23 C 0.86814(18) 0.23637(5) 0.8807(2) 0.0322(4) Uani 1 1 d . . .
C24 C 0.8863(2) 0.21783(6) 1.0141(2) 0.0382(5) Uani 1 1 d . . .
H24 H 0.9529 0.1967 1.0334 0.046 Uiso 1 1 calc R . .
C25 C 0.7445(3) 0.20190(8) 0.9917(3) 0.0643(7) Uani 1 1 d . . .
H25A H 0.7587 0.1900 1.0787 0.096 Uiso 1 1 calc R . .
H25B H 0.7096 0.1838 0.9151 0.096 Uiso 1 1 calc R . .
H25C H 0.6743 0.2217 0.9668 0.096 Uiso 1 1 calc R . .
C26 C 0.9521(3) 0.24229(7) 1.1441(2) 0.0553(6) Uani 1 1 d . . .
H26A H 0.9609 0.2285 1.2257 0.083 Uiso 1 1 calc R . .
H26B H 0.8909 0.2637 1.1282 0.083 Uiso 1 1 calc R . .
H26C H 1.0469 0.2504 1.1622 0.083 Uiso 1 1 calc R . .
C27 C 0.8570(2) 0.20896(7) 0.5323(2) 0.0488(5) Uani 1 1 d . . .
H27 H 0.8368 0.1828 0.5446 0.059 Uiso 1 1 calc R . .
C28 C 0.7490(3) 0.22051(10) 0.3827(3) 0.0802(9) Uani 1 1 d . . .
H28A H 0.7599 0.2049 0.3147 0.120 Uiso 1 1 calc R . .
H28B H 0.7657 0.2462 0.3678 0.120 Uiso 1 1 calc R . .
H28C H 0.6521 0.2179 0.3694 0.120 Uiso 1 1 calc R . .
C29 C 1.0080(3) 0.21073(9) 0.5528(3) 0.0744(8) Uani 1 1 d . . .
H29A H 1.0140 0.1958 0.4804 0.112 Uiso 1 1 calc R . .
H29B H 1.0753 0.2013 0.6464 0.112 Uiso 1 1 calc R . .
H29C H 1.0321 0.2362 0.5446 0.112 Uiso 1 1 calc R . .
C30 C 0.67937(17) 0.04938(5) 0.79621(19) 0.0288(4) Uani 1 1 d . . .
C31 C 0.6696(2) 0.06478(6) 0.9089(2) 0.0444(5) Uani 1 1 d . . .
H31 H 0.6676 0.0907 0.9166 0.053 Uiso 1 1 calc R . .
C32 C 0.6627(3) 0.04281(7) 1.0102(3) 0.0556(6) Uani 1 1 d . . .
H32 H 0.6585 0.0538 1.0878 0.067 Uiso 1 1 calc R . .
C33 C 0.6621(2) 0.00511(6) 0.9986(2) 0.0472(5) Uani 1 1 d . . .
H33 H 0.6563 -0.0099 1.0674 0.057 Uiso 1 1 calc R . .
C34 C 0.6697(2) -0.01046(6) 0.8876(2) 0.0395(5) Uani 1 1 d . . .
H34 H 0.6682 -0.0364 0.8788 0.047 Uiso 1 1 calc R . .
C35 C 0.67944(19) 0.01136(5) 0.78738(19) 0.0332(4) Uani 1 1 d . . .
H35 H 0.6863 0.0001 0.7117 0.040 Uiso 1 1 calc R . .
C36 C 0.73692(19) 0.05499(5) 0.55887(18) 0.0325(4) Uani 1 1 d . . .
C37 C 0.6534(2) 0.02673(6) 0.4716(2) 0.0391(5) Uani 1 1 d . . .
H37 H 0.5665 0.0206 0.4705 0.047 Uiso 1 1 calc R . .
C38 C 0.6934(2) 0.00736(7) 0.3866(2) 0.0523(6) Uani 1 1 d . . .
H38 H 0.6363 -0.0124 0.3303 0.063 Uiso 1 1 calc R . .
C39 C 0.8171(3) 0.01694(9) 0.3842(3) 0.0705(8) Uani 1 1 d . . .
H39 H 0.8461 0.0037 0.3267 0.085 Uiso 1 1 calc R . .
C40 C 0.8982(3) 0.04567(9) 0.4649(3) 0.0698(8) Uani 1 1 d . . .
H40 H 0.9826 0.0524 0.4620 0.084 Uiso 1 1 calc R . .
C41 C 0.8584(2) 0.06496(7) 0.5504(2) 0.0482(6) Uani 1 1 d . . .
H41 H 0.9144 0.0852 0.6039 0.058 Uiso 1 1 calc R . .
HN1 H 0.972(3) 0.1671(7) 0.858(3) 0.066(7) 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
C02 P1 C36 104.59(8) . . ?
C02 P1 C30 104.30(8) . . ?
C36 P1 C30 105.69(8) . . ?
C03 N2 C06 123.58(15) . . ?
C01 N1 C18 127.01(15) . . ?
C01 N1 HN1 112.5(15) . . ?
C18 N1 HN1 120.3(15) . . ?
N1 C01 C02 120.80(15) . . ?
N1 C01 C04 116.86(16) . . ?
C02 C01 C04 122.34(15) . . ?
C01 C02 C03 121.73(15) . . ?
C01 C02 P1 115.31(12) . . ?
C03 C02 P1 122.92(13) . . ?
N2 C03 C02 119.11(16) . . ?
N2 C03 C05 120.13(15) . . ?
C02 C03 C05 120.76(15) . . ?
C01 C04 H04A 109.5 . . ?
C01 C04 H04B 109.5 . . ?
H04A C04 H04B 109.5 . . ?
C01 C04 H04C 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
C03 C05 H05A 109.5 . . ?
C03 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C03 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
C07 C06 C11 121.14(16) . . ?
C07 C06 N2 120.92(16) . . ?
C11 C06 N2 117.64(16) . . ?
C08 C07 C06 117.93(18) . . ?
C08 C07 C15 119.89(18) . . ?
C06 C07 C15 122.18(17) . . ?
C09 C08 C07 121.49(19) . . ?
C09 C08 H08 119.3 . . ?
C07 C08 H08 119.3 . . ?
C08 C09 C10 120.02(18) . . ?
C08 C09 H09 120.0 . . ?
C10 C09 H09 120.0 . . ?
C09 C10 C11 121.0(2) . . ?
C09 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C06 118.45(18) . . ?
C10 C11 C12 120.90(18) . . ?
C06 C11 C12 120.62(16) . . ?
C11 C12 C14 110.81(19) . . ?
C11 C12 C13 113.8(2) . . ?
C14 C12 C13 109.7(2) . . ?
C11 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C07 C15 C16 112.00(18) . . ?
C07 C15 C17 111.6(2) . . ?
C16 C15 C17 110.8(2) . . ?
C07 C15 H15 107.4 . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.26(18) . . ?
C23 C18 N1 117.61(16) . . ?
C19 C18 N1 120.01(17) . . ?
C20 C19 C18 117.40(19) . . ?
C20 C19 C27 120.53(19) . . ?
C18 C19 C27 121.94(19) . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 121.1(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 117.59(18) . . ?
C22 C23 C24 122.03(18) . . ?
C18 C23 C24 120.37(17) . . ?
C23 C24 C26 114.10(18) . . ?
C23 C24 C25 110.84(17) . . ?
C26 C24 C25 110.51(18) . . ?
C23 C24 H24 107.0 . . ?
C26 C24 H24 107.0 . . ?
C25 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 109.93(19) . . ?
C19 C27 C28 113.4(2) . . ?
C29 C27 C28 110.4(2) . . ?
C19 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.73(18) . . ?
C35 C30 P1 125.47(14) . . ?
C31 C30 P1 116.56(15) . . ?
C32 C31 C30 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.99(18) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C37 C36 C41 117.48(19) . . ?
C37 C36 P1 120.08(14) . . ?
C41 C36 P1 122.01(16) . . ?
C38 C37 C36 121.81(19) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 119.4(2) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.7(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
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 C02 1.8122(17) . ?
P1 C36 1.833(2) . ?
P1 C30 1.8340(19) . ?
N2 C03 1.306(2) . ?
N2 C06 1.427(2) . ?
N1 C01 1.337(2) . ?
N1 C18 1.431(2) . ?
N1 HN1 0.95(3) . ?
C01 C02 1.403(2) . ?
C01 C04 1.516(2) . ?
C02 C03 1.462(2) . ?
C03 C05 1.503(2) . ?
C04 H04A 0.9800 . ?
C04 H04B 0.9800 . ?
C04 H04C 0.9800 . ?
C05 H05A 0.9800 . ?
C05 H05B 0.9800 . ?
C05 H05C 0.9800 . ?
C06 C07 1.401(3) . ?
C06 C11 1.407(3) . ?
C07 C08 1.397(3) . ?
C07 C15 1.515(3) . ?
C08 C09 1.373(3) . ?
C08 H08 0.9500 . ?
C09 C10 1.381(3) . ?
C09 H09 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.519(3) . ?
C12 C14 1.528(4) . ?
C12 C13 1.529(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.523(3) . ?
C15 C17 1.536(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.400(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.394(3) . ?
C19 C27 1.516(3) . ?
C20 C21 1.370(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.519(3) . ?
C24 C26 1.521(3) . ?
C24 C25 1.529(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.522(3) . ?
C27 C28 1.526(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.389(3) . ?
C30 C31 1.392(3) . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.392(3) . ?
C36 C41 1.394(3) . ?
C37 C38 1.381(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
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
C18 N1 C01 C02 -178.50(16) . . . . ?
C18 N1 C01 C04 1.7(3) . . . . ?
N1 C01 C02 C03 2.1(3) . . . . ?
C04 C01 C02 C03 -178.12(16) . . . . ?
N1 C01 C02 P1 -175.84(13) . . . . ?
C04 C01 C02 P1 3.9(2) . . . . ?
C36 P1 C02 C01 115.06(14) . . . . ?
C30 P1 C02 C01 -134.16(14) . . . . ?
C36 P1 C02 C03 -62.84(16) . . . . ?
C30 P1 C02 C03 47.94(16) . . . . ?
C06 N2 C03 C02 179.33(16) . . . . ?
C06 N2 C03 C05 -0.7(2) . . . . ?
C01 C02 C03 N2 1.1(3) . . . . ?
P1 C02 C03 N2 178.85(13) . . . . ?
C01 C02 C03 C05 -178.94(16) . . . . ?
P1 C02 C03 C05 -1.2(2) . . . . ?
C03 N2 C06 C07 -78.5(2) . . . . ?
C03 N2 C06 C11 107.6(2) . . . . ?
C11 C06 C07 C08 -0.6(3) . . . . ?
N2 C06 C07 C08 -174.22(17) . . . . ?
C11 C06 C07 C15 178.61(18) . . . . ?
N2 C06 C07 C15 5.0(3) . . . . ?
C06 C07 C08 C09 0.0(3) . . . . ?
C15 C07 C08 C09 -179.24(19) . . . . ?
C07 C08 C09 C10 0.6(3) . . . . ?
C08 C09 C10 C11 -0.5(3) . . . . ?
C09 C10 C11 C06 -0.1(3) . . . . ?
C09 C10 C11 C12 -177.8(2) . . . . ?
C07 C06 C11 C10 0.6(3) . . . . ?
N2 C06 C11 C10 174.45(17) . . . . ?
C07 C06 C11 C12 178.41(18) . . . . ?
N2 C06 C11 C12 -7.8(3) . . . . ?
C10 C11 C12 C14 85.7(2) . . . . ?
C06 C11 C12 C14 -92.0(2) . . . . ?
C10 C11 C12 C13 -38.5(3) . . . . ?
C06 C11 C12 C13 143.7(2) . . . . ?
C08 C07 C15 C16 -58.0(3) . . . . ?
C06 C07 C15 C16 122.7(2) . . . . ?
C08 C07 C15 C17 66.8(3) . . . . ?
C06 C07 C15 C17 -112.4(2) . . . . ?
C01 N1 C18 C23 108.3(2) . . . . ?
C01 N1 C18 C19 -75.5(2) . . . . ?
C23 C18 C19 C20 -2.3(3) . . . . ?
N1 C18 C19 C20 -178.27(17) . . . . ?
C23 C18 C19 C27 173.47(18) . . . . ?
N1 C18 C19 C27 -2.5(3) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C27 C19 C20 C21 -174.3(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C18 -0.5(3) . . . . ?
C21 C22 C23 C24 -179.17(19) . . . . ?
C19 C18 C23 C22 1.8(3) . . . . ?
N1 C18 C23 C22 177.85(16) . . . . ?
C19 C18 C23 C24 -179.51(17) . . . . ?
N1 C18 C23 C24 -3.4(2) . . . . ?
C22 C23 C24 C26 -26.1(3) . . . . ?
C18 C23 C24 C26 155.28(18) . . . . ?
C22 C23 C24 C25 99.5(2) . . . . ?
C18 C23 C24 C25 -79.2(2) . . . . ?
C20 C19 C27 C29 80.4(3) . . . . ?
C18 C19 C27 C29 -95.2(2) . . . . ?
C20 C19 C27 C28 -43.7(3) . . . . ?
C18 C19 C27 C28 140.7(2) . . . . ?
C02 P1 C30 C35 -130.53(15) . . . . ?
C36 P1 C30 C35 -20.55(17) . . . . ?
C02 P1 C30 C31 55.27(16) . . . . ?
C36 P1 C30 C31 165.25(15) . . . . ?
C35 C30 C31 C32 1.1(3) . . . . ?
P1 C30 C31 C32 175.79(17) . . . . ?
C30 C31 C32 C33 -1.6(4) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 C30 -1.1(3) . . . . ?
C31 C30 C35 C34 0.2(3) . . . . ?
P1 C30 C35 C34 -173.95(14) . . . . ?
C02 P1 C36 C37 178.11(15) . . . . ?
C30 P1 C36 C37 68.34(17) . . . . ?
C02 P1 C36 C41 -9.66(19) . . . . ?
C30 P1 C36 C41 -119.43(17) . . . . ?
C41 C36 C37 C38 4.4(3) . . . . ?
P1 C36 C37 C38 177.01(17) . . . . ?
C36 C37 C38 C39 -2.2(4) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C39 C40 C41 C36 1.6(4) . . . . ?
C37 C36 C41 C40 -4.1(3) . . . . ?
P1 C36 C41 C40 -176.5(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198910
