#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/55/7005504.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_7005504
loop_
_publ_author_name
'Sebastian Burck'
'Dietrich Gudat'
'Martin Nieger'
'Jürgen Tirreé'
_publ_section_title
;
 Structures, dynamic behaviour, and reactivity of
 P-cyclopentadienyl-substituted 1,3,2-diazaphospholenes
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              1891
_journal_paper_doi               10.1039/b702720f
_journal_year                    2007
_chemical_formula_moiety         'C31 H41 N2 P - thf'
_chemical_formula_sum            'C35 H49 N2 O P'
_chemical_formula_weight         544.73
_chemical_name_common
;2-Cyclopentadienyl-1,3-bis-(2,6-diisopropyl-phenyl)-1,3,2-
diazaphospholene
;
_chemical_name_systematic
;
2-Cyclopentadienyl-1,3-bis-(2,6-diisopropyl-phenyl)-1,3,2-diazaphospholene
;
_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                 98.506(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9003(2)
_cell_length_b                   18.4544(4)
_cell_length_c                   17.5559(4)
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3172.25(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0562
_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)+(0.1071P)²+0.8501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                5364
_reflns_number_total             7035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702720f.txt
_cod_data_source_block           gudat94
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7005504
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 0.28645(5) 0.58690(3) 0.32319(3) 0.01837(16) Uani 1 1 d . . .
N2 N 0.33878(16) 0.52304(8) 0.39226(9) 0.0191(3) Uani 1 1 d . . .
C3 C 0.37597(18) 0.55476(10) 0.46563(11) 0.0191(4) Uani 1 1 d . . .
H3 H 0.3898 0.5280 0.5124 0.023 Uiso 1 1 calc R . .
C4 C 0.38952(19) 0.62640(10) 0.46189(11) 0.0196(4) Uani 1 1 d . . .
H4 H 0.4153 0.6565 0.5055 0.024 Uiso 1 1 calc R . .
N5 N 0.36117(16) 0.65256(8) 0.38547(9) 0.0198(4) Uani 1 1 d . . .
C6 C 0.34218(19) 0.44638(10) 0.37954(11) 0.0189(4) Uani 1 1 d . . .
C7 C 0.2572(2) 0.40015(10) 0.41517(12) 0.0208(4) Uani 1 1 d . . .
C8 C 0.2652(2) 0.32605(11) 0.40284(13) 0.0264(5) Uani 1 1 d . . .
H8 H 0.2104 0.2942 0.4278 0.032 Uiso 1 1 calc R . .
C9 C 0.3513(2) 0.29753(12) 0.35507(14) 0.0307(5) Uani 1 1 d . . .
H9 H 0.3529 0.2468 0.3460 0.037 Uiso 1 1 calc R . .
C10 C 0.4345(2) 0.34331(11) 0.32081(13) 0.0274(5) Uani 1 1 d . . .
H10 H 0.4934 0.3234 0.2881 0.033 Uiso 1 1 calc R . .
C11 C 0.4346(2) 0.41792(10) 0.33289(12) 0.0221(4) Uani 1 1 d . . .
C12 C 0.5346(2) 0.46493(12) 0.29721(13) 0.0261(5) Uani 1 1 d . . .
H12 H 0.5331 0.5144 0.3203 0.031 Uiso 1 1 calc R . .
C13 C 0.6813(2) 0.43595(14) 0.31533(16) 0.0377(6) Uani 1 1 d . . .
H13A H 0.7428 0.4675 0.2915 0.057 Uiso 1 1 calc R . .
H13B H 0.6851 0.3867 0.2948 0.057 Uiso 1 1 calc R . .
H13C H 0.7094 0.4351 0.3712 0.057 Uiso 1 1 calc R . .
C14 C 0.4930(3) 0.47251(14) 0.21037(14) 0.0368(6) Uani 1 1 d . . .
H14A H 0.5594 0.5031 0.1893 0.055 Uiso 1 1 calc R . .
H14B H 0.4023 0.4948 0.1997 0.055 Uiso 1 1 calc R . .
H14C H 0.4906 0.4245 0.1863 0.055 Uiso 1 1 calc R . .
C15 C 0.1595(2) 0.42746(11) 0.46824(12) 0.0231(4) Uani 1 1 d . . .
H15 H 0.1545 0.4815 0.4639 0.028 Uiso 1 1 calc R . .
C16 C 0.0146(2) 0.39708(12) 0.44637(14) 0.0294(5) Uani 1 1 d . . .
H16A H -0.0445 0.4161 0.4818 0.044 Uiso 1 1 calc R . .
H16B H 0.0173 0.3441 0.4497 0.044 Uiso 1 1 calc R . .
H16C H -0.0216 0.4116 0.3936 0.044 Uiso 1 1 calc R . .
C17 C 0.2140(3) 0.40809(12) 0.55211(13) 0.0322(5) Uani 1 1 d . . .
H17A H 0.1506 0.4260 0.5857 0.048 Uiso 1 1 calc R . .
H17B H 0.3037 0.4305 0.5670 0.048 Uiso 1 1 calc R . .
H17C H 0.2225 0.3553 0.5573 0.048 Uiso 1 1 calc R . .
C18 C 0.36530(19) 0.72773(10) 0.36572(12) 0.0208(4) Uani 1 1 d . . .
C19 C 0.2872(2) 0.77890(11) 0.40031(12) 0.0239(4) Uani 1 1 d . . .
C20 C 0.2925(2) 0.85108(11) 0.37795(13) 0.0296(5) Uani 1 1 d . . .
H20 H 0.2436 0.8865 0.4022 0.036 Uiso 1 1 calc R . .
C21 C 0.3676(2) 0.87261(12) 0.32108(15) 0.0342(5) Uani 1 1 d . . .
H21 H 0.3667 0.9218 0.3051 0.041 Uiso 1 1 calc R . .
C22 C 0.4436(2) 0.82205(12) 0.28788(14) 0.0321(5) Uani 1 1 d . . .
H22 H 0.4951 0.8371 0.2491 0.039 Uiso 1 1 calc R . .
C23 C 0.4464(2) 0.74924(11) 0.31006(13) 0.0258(5) Uani 1 1 d . . .
C24 C 0.5395(2) 0.69727(12) 0.27514(15) 0.0339(5) Uani 1 1 d . . .
H24 H 0.5388 0.6500 0.3029 0.041 Uiso 1 1 calc R . .
C25 C 0.4884(3) 0.68339(15) 0.18972(16) 0.0461(7) Uani 1 1 d . . .
H25A H 0.5506 0.6499 0.1691 0.069 Uiso 1 1 calc R . .
H25B H 0.4852 0.7293 0.1614 0.069 Uiso 1 1 calc R . .
H25C H 0.3967 0.6622 0.1840 0.069 Uiso 1 1 calc R . .
C26 C 0.6869(3) 0.72520(16) 0.2863(2) 0.0536(8) Uani 1 1 d . . .
H26A H 0.7449 0.6906 0.2638 0.080 Uiso 1 1 calc R . .
H26B H 0.7200 0.7305 0.3415 0.080 Uiso 1 1 calc R . .
H26C H 0.6900 0.7723 0.2608 0.080 Uiso 1 1 calc R . .
C27 C 0.2002(2) 0.75983(11) 0.46207(12) 0.0267(5) Uani 1 1 d . . .
H27 H 0.1914 0.7059 0.4636 0.032 Uiso 1 1 calc R . .
C28 C 0.0558(2) 0.79215(13) 0.44560(15) 0.0369(6) Uani 1 1 d . . .
H28A H 0.0037 0.7779 0.4865 0.055 Uiso 1 1 calc R . .
H28B H 0.0096 0.7741 0.3960 0.055 Uiso 1 1 calc R . .
H28C H 0.0619 0.8451 0.4438 0.055 Uiso 1 1 calc R . .
C29 C 0.2698(3) 0.78534(14) 0.54158(14) 0.0378(6) Uani 1 1 d . . .
H29A H 0.2128 0.7723 0.5806 0.057 Uiso 1 1 calc R . .
H29B H 0.2818 0.8380 0.5410 0.057 Uiso 1 1 calc R . .
H29C H 0.3592 0.7619 0.5538 0.057 Uiso 1 1 calc R . .
C30 C 0.0946(2) 0.59872(11) 0.33404(12) 0.0226(4) Uani 1 1 d . . .
H30 H 0.0746 0.6043 0.3879 0.027 Uiso 1 1 calc R . .
C31 C 0.0546(2) 0.66002(12) 0.28195(13) 0.0262(4) Uani 1 1 d . . .
H31 H 0.0718 0.7097 0.2937 0.031 Uiso 1 1 calc R . .
C32 C -0.0108(2) 0.63368(13) 0.21429(14) 0.0324(5) Uani 1 1 d . . .
H32 H -0.0427 0.6618 0.1699 0.039 Uiso 1 1 calc R . .
C33 C -0.0241(2) 0.55639(13) 0.22050(14) 0.0330(5) Uani 1 1 d . . .
H33 H -0.0664 0.5252 0.1809 0.040 Uiso 1 1 calc R . .
C34 C 0.0329(2) 0.53530(12) 0.29142(13) 0.0268(5) Uani 1 1 d . . .
H34 H 0.0332 0.4872 0.3108 0.032 Uiso 1 1 calc R . .
O1T O 0.2671(6) 1.0957(3) 0.5702(4) 0.1812(19) Uani 1 1 d DU . .
C1T C 0.3266(8) 1.1294(3) 0.5029(4) 0.149(2) Uani 1 1 d DU . .
H1T1 H 0.2606 1.1627 0.4729 0.178 Uiso 1 1 calc R . .
H1T2 H 0.4123 1.1559 0.5208 0.178 Uiso 1 1 calc R . .
C2T C 0.3509(9) 1.0674(4) 0.4592(5) 0.184(3) Uani 1 1 d DU . .
H2T1 H 0.4501 1.0574 0.4648 0.220 Uiso 1 1 calc R . .
H2T2 H 0.3169 1.0758 0.4040 0.220 Uiso 1 1 calc R . .
C3T C 0.2815(8) 1.0071(3) 0.4865(4) 0.157(2) Uani 1 1 d DU . .
H3T1 H 0.2277 0.9817 0.4425 0.189 Uiso 1 1 calc R . .
H3T2 H 0.3489 0.9726 0.5133 0.189 Uiso 1 1 calc R . .
C4T C 0.2012(7) 1.0294(3) 0.5333(4) 0.136(2) Uani 1 1 d DU . .
H4T1 H 0.1914 0.9919 0.5725 0.163 Uiso 1 1 calc R . .
H4T2 H 0.1096 1.0408 0.5050 0.163 Uiso 1 1 calc R . .
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'
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
N2 P1 N5 88.75(8) . . ?
N2 P1 C30 101.80(8) . . ?
N5 P1 C30 101.09(8) . . ?
C3 N2 C6 122.81(16) . . ?
C3 N2 P1 111.74(12) . . ?
C6 N2 P1 125.43(13) . . ?
C4 C3 N2 112.39(17) . . ?
C4 C3 H3 123.8 . . ?
N2 C3 H3 123.8 . . ?
C3 C4 N5 112.24(17) . . ?
C3 C4 H4 123.9 . . ?
N5 C4 H4 123.9 . . ?
C4 N5 C18 123.48(16) . . ?
C4 N5 P1 111.60(12) . . ?
C18 N5 P1 123.52(13) . . ?
C7 C6 C11 120.79(17) . . ?
C7 C6 N2 119.96(16) . . ?
C11 C6 N2 119.22(16) . . ?
C8 C7 C6 118.41(17) . . ?
C8 C7 C15 118.48(17) . . ?
C6 C7 C15 123.10(17) . . ?
C9 C8 C7 121.54(19) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 119.50(19) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.74(19) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 117.94(18) . . ?
C10 C11 C12 119.17(17) . . ?
C6 C11 C12 122.88(17) . . ?
C11 C12 C14 111.60(18) . . ?
C11 C12 C13 111.68(19) . . ?
C14 C12 C13 110.26(18) . . ?
C11 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
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 . . ?
C7 C15 C17 110.17(17) . . ?
C7 C15 C16 112.36(17) . . ?
C17 C15 C16 109.75(17) . . ?
C7 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
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 120.88(18) . . ?
C23 C18 N5 118.69(17) . . ?
C19 C18 N5 120.42(17) . . ?
C20 C19 C18 118.18(18) . . ?
C20 C19 C27 118.11(18) . . ?
C18 C19 C27 123.69(18) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 118.27(19) . . ?
C22 C23 C24 118.82(18) . . ?
C18 C23 C24 122.88(18) . . ?
C23 C24 C25 111.6(2) . . ?
C23 C24 C26 111.0(2) . . ?
C25 C24 C26 110.6(2) . . ?
C23 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
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 C28 112.64(18) . . ?
C19 C27 C29 110.56(18) . . ?
C28 C27 C29 109.38(18) . . ?
C19 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
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 . . ?
C31 C30 C34 104.00(18) . . ?
C31 C30 P1 101.64(13) . . ?
C34 C30 P1 101.47(13) . . ?
C31 C30 H30 115.9 . . ?
C34 C30 H30 115.9 . . ?
P1 C30 H30 115.9 . . ?
C32 C31 C30 108.57(19) . . ?
C32 C31 H31 125.7 . . ?
C30 C31 H31 125.7 . . ?
C31 C32 C33 109.1(2) . . ?
C31 C32 H32 125.5 . . ?
C33 C32 H32 125.5 . . ?
C34 C33 C32 109.0(2) . . ?
C34 C33 H33 125.5 . . ?
C32 C33 H33 125.5 . . ?
C33 C34 C30 109.02(19) . . ?
C33 C34 H34 125.5 . . ?
C30 C34 H34 125.5 . . ?
C4T O1T C1T 101.0(6) . . ?
C2T C1T O1T 101.9(5) . . ?
C2T C1T H1T1 111.4 . . ?
O1T C1T H1T1 111.4 . . ?
C2T C1T H1T2 111.4 . . ?
O1T C1T H1T2 111.4 . . ?
H1T1 C1T H1T2 109.3 . . ?
C1T C2T C3T 108.5(5) . . ?
C1T C2T H2T1 110.0 . . ?
C3T C2T H2T1 110.0 . . ?
C1T C2T H2T2 110.0 . . ?
C3T C2T H2T2 110.0 . . ?
H2T1 C2T H2T2 108.4 . . ?
C4T C3T C2T 109.8(5) . . ?
C4T C3T H3T1 109.7 . . ?
C2T C3T H3T1 109.7 . . ?
C4T C3T H3T2 109.7 . . ?
C2T C3T H3T2 109.7 . . ?
H3T1 C3T H3T2 108.2 . . ?
C3T C4T O1T 105.4(5) . . ?
C3T C4T H4T1 110.7 . . ?
O1T C4T H4T1 110.7 . . ?
C3T C4T H4T2 110.7 . . ?
O1T C4T H4T2 110.7 . . ?
H4T1 C4T H4T2 108.8 . . ?
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 N2 1.7152(16) . ?
P1 N5 1.7239(17) . ?
P1 C30 1.949(2) . ?
N2 C3 1.413(2) . ?
N2 C6 1.433(2) . ?
C3 C4 1.332(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.414(2) . ?
C4 H4 0.9500 . ?
N5 C18 1.432(2) . ?
C6 C7 1.408(3) . ?
C6 C11 1.416(3) . ?
C7 C8 1.389(3) . ?
C7 C15 1.525(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.519(3) . ?
C12 C14 1.526(3) . ?
C12 C13 1.536(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 C17 1.534(3) . ?
C15 C16 1.535(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 1.410(3) . ?
C18 C19 1.413(3) . ?
C19 C20 1.392(3) . ?
C19 C27 1.523(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.521(3) . ?
C24 C25 1.532(4) . ?
C24 C26 1.533(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 C28 1.536(3) . ?
C27 C29 1.536(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 C31 1.472(3) . ?
C30 C34 1.472(3) . ?
C30 H30 1.0000 . ?
C31 C32 1.356(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.438(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.346(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O1T C4T 1.490(6) . ?
O1T C1T 1.529(7) . ?
C1T C2T 1.417(7) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.427(6) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.291(6) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
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
N5 P1 N2 C3 16.43(13) . . . . ?
C30 P1 N2 C3 -84.64(14) . . . . ?
N5 P1 N2 C6 -165.14(15) . . . . ?
C30 P1 N2 C6 93.79(15) . . . . ?
C6 N2 C3 C4 168.34(16) . . . . ?
P1 N2 C3 C4 -13.18(19) . . . . ?
N2 C3 C4 N5 0.9(2) . . . . ?
C3 C4 N5 C18 178.56(16) . . . . ?
C3 C4 N5 P1 11.7(2) . . . . ?
N2 P1 N5 C4 -15.92(13) . . . . ?
C30 P1 N5 C4 85.86(14) . . . . ?
N2 P1 N5 C18 177.20(15) . . . . ?
C30 P1 N5 C18 -81.02(15) . . . . ?
C3 N2 C6 C7 62.8(2) . . . . ?
P1 N2 C6 C7 -115.42(18) . . . . ?
C3 N2 C6 C11 -115.2(2) . . . . ?
P1 N2 C6 C11 66.5(2) . . . . ?
C11 C6 C7 C8 -0.7(3) . . . . ?
N2 C6 C7 C8 -178.69(18) . . . . ?
C11 C6 C7 C15 177.76(19) . . . . ?
N2 C6 C7 C15 -0.3(3) . . . . ?
C6 C7 C8 C9 -1.8(3) . . . . ?
C15 C7 C8 C9 179.7(2) . . . . ?
C7 C8 C9 C10 2.2(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C6 -2.4(3) . . . . ?
C9 C10 C11 C12 176.5(2) . . . . ?
C7 C6 C11 C10 2.7(3) . . . . ?
N2 C6 C11 C10 -179.26(18) . . . . ?
C7 C6 C11 C12 -176.11(19) . . . . ?
N2 C6 C11 C12 1.9(3) . . . . ?
C10 C11 C12 C14 73.2(3) . . . . ?
C6 C11 C12 C14 -108.0(2) . . . . ?
C10 C11 C12 C13 -50.8(3) . . . . ?
C6 C11 C12 C13 128.0(2) . . . . ?
C8 C7 C15 C17 71.3(2) . . . . ?
C6 C7 C15 C17 -107.1(2) . . . . ?
C8 C7 C15 C16 -51.4(3) . . . . ?
C6 C7 C15 C16 130.2(2) . . . . ?
C4 N5 C18 C23 126.5(2) . . . . ?
P1 N5 C18 C23 -68.2(2) . . . . ?
C4 N5 C18 C19 -54.8(3) . . . . ?
P1 N5 C18 C19 110.51(19) . . . . ?
C23 C18 C19 C20 0.0(3) . . . . ?
N5 C18 C19 C20 -178.67(19) . . . . ?
C23 C18 C19 C27 -178.5(2) . . . . ?
N5 C18 C19 C27 2.8(3) . . . . ?
C18 C19 C20 C21 2.6(3) . . . . ?
C27 C19 C20 C21 -178.8(2) . . . . ?
C19 C20 C21 C22 -2.8(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C18 2.2(3) . . . . ?
C21 C22 C23 C24 -176.0(2) . . . . ?
C19 C18 C23 C22 -2.3(3) . . . . ?
N5 C18 C23 C22 176.35(19) . . . . ?
C19 C18 C23 C24 175.8(2) . . . . ?
N5 C18 C23 C24 -5.5(3) . . . . ?
C22 C23 C24 C25 -69.9(3) . . . . ?
C18 C23 C24 C25 112.0(2) . . . . ?
C22 C23 C24 C26 53.9(3) . . . . ?
C18 C23 C24 C26 -124.1(2) . . . . ?
C20 C19 C27 C28 49.1(3) . . . . ?
C18 C19 C27 C28 -132.4(2) . . . . ?
C20 C19 C27 C29 -73.6(2) . . . . ?
C18 C19 C27 C29 104.9(2) . . . . ?
N2 P1 C30 C31 173.02(13) . . . . ?
N5 P1 C30 C31 81.97(15) . . . . ?
N2 P1 C30 C34 -79.90(15) . . . . ?
N5 P1 C30 C34 -170.94(13) . . . . ?
C34 C30 C31 C32 -5.4(2) . . . . ?
P1 C30 C31 C32 99.68(17) . . . . ?
C30 C31 C32 C33 3.6(2) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C30 -3.4(2) . . . . ?
C31 C30 C34 C33 5.4(2) . . . . ?
P1 C30 C34 C33 -99.84(18) . . . . ?
C4T O1T C1T C2T -29.1(7) . . . . ?
O1T C1T C2T C3T 13.5(9) . . . . ?
C1T C2T C3T C4T 10.2(11) . . . . ?
C2T C3T C4T O1T -30.0(10) . . . . ?
C1T O1T C4T C3T 36.8(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21143891
