#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:56:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178674 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/85/4078552.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_4078552
loop_
_publ_author_name
'Bates, Joshua I.'
'Gates, Derek P.'
_publ_section_title
;
 4-Phosphino-Substituted N-Heterocyclic Carbenes (NHCs) from the Abnormal
 Reaction of NHCs with Phosphaalkenes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4529
_journal_paper_doi               10.1021/om3003174
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C42 H44 N3 P, 0.5(C6 H6)'
_chemical_formula_sum            'C45 H47 N3 P'
_chemical_formula_weight         660.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.373(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.427(4)
_cell_length_b                   14.9796(19)
_cell_length_c                   18.825(2)
_cell_measurement_reflns_used    9162
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.8
_cell_volume                     7619.4(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEX 2'
_diffrn_measurement_method       'area detector'
_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  0.1151
_diffrn_reflns_av_sigmaI/netI    0.1833
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34727
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2112
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                3694
_reflns_number_total             9162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3003174_si_001.cif
_cod_data_source_block           dg116_0m_Compound_1b
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7619.3(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4078552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.78195(10) 0.4414(2) 0.39949(16) 0.0282(7) Uani 1 1 d .
C2 C 0.74505(11) 0.2192(2) 0.17335(17) 0.0367(8) Uani 1 1 d .
C3 C 0.77526(10) 0.3165(2) 0.28173(16) 0.0302(7) Uani 1 1 d .
C4 C 0.73453(12) 0.3531(2) 0.22245(17) 0.0330(8) Uani 1 1 d .
C5 C 0.87230(10) 0.3779(2) 0.39459(16) 0.0308(7) Uani 1 1 d .
C6 C 0.67443(10) 0.3109(2) 0.08311(16) 0.0302(7) Uani 1 1 d .
C7 C 0.82019(11) 0.1734(2) 0.29157(16) 0.0310(7) Uani 1 1 d .
C8 C 0.91427(11) 0.3316(2) 0.44995(17) 0.0365(8) Uani 1 1 d .
C9 C 0.91132(11) 0.2595(2) 0.50332(19) 0.0482(9) Uani 1 1 d .
H9A H 0.8987 0.2848 0.5384 0.072 Uiso 1 1 calc R
H9B H 0.9444 0.2344 0.5359 0.072 Uiso 1 1 calc R
H9C H 0.8890 0.2122 0.4704 0.072 Uiso 1 1 calc R
C10 C 0.96073(12) 0.3520(2) 0.45748(19) 0.0477(9) Uani 1 1 d .
H10 H 0.9886 0.3197 0.4952 0.057 Uiso 1 1 calc R
C11 C 0.96798(12) 0.4170(3) 0.4124(2) 0.0497(10) Uani 1 1 d .
C12 C 1.01852(12) 0.4366(3) 0.4202(2) 0.0743(13) Uani 1 1 d .
H12A H 1.0438 0.4198 0.4738 0.111 Uiso 1 1 calc R
H12B H 1.0212 0.5005 0.4117 0.111 Uiso 1 1 calc R
H12C H 1.0234 0.4023 0.3800 0.111 Uiso 1 1 calc R
C13 C 0.92671(12) 0.4637(2) 0.35946(19) 0.0469(9) Uani 1 1 d .
H13 H 0.9309 0.5098 0.3284 0.056 Uiso 1 1 calc R
C14 C 0.87943(11) 0.4464(2) 0.34957(17) 0.0352(8) Uani 1 1 d .
C15 C 0.83772(11) 0.5013(2) 0.28994(18) 0.0475(9) Uani 1 1 d .
H15A H 0.8257 0.5418 0.3181 0.071 Uiso 1 1 calc R
H15B H 0.8108 0.4619 0.2548 0.071 Uiso 1 1 calc R
H15C H 0.8494 0.5362 0.2579 0.071 Uiso 1 1 calc R
C16 C 0.81623(10) 0.4813(2) 0.47980(16) 0.0276(7) Uani 1 1 d .
C17 C 0.82691(10) 0.5706(2) 0.48849(17) 0.0333(8) Uani 1 1 d .
H17 H 0.8126 0.6093 0.4435 0.040 Uiso 1 1 calc R
C18 C 0.85828(11) 0.6038(2) 0.56221(18) 0.0416(9) Uani 1 1 d .
H18 H 0.8660 0.6657 0.5688 0.050 Uiso 1 1 calc R
C19 C 0.87850(11) 0.5476(3) 0.62622(19) 0.0422(9) Uani 1 1 d .
H19 H 0.9000 0.5698 0.6780 0.051 Uiso 1 1 calc R
C20 C 0.86728(12) 0.4594(3) 0.61443(19) 0.0503(10) Uani 1 1 d .
H20 H 0.8818 0.4202 0.6589 0.060 Uiso 1 1 calc R
C21 C 0.73133(10) 0.4166(2) 0.39179(16) 0.0298(7) Uani 1 1 d .
C22 C 0.68947(10) 0.4622(2) 0.33876(17) 0.0356(8) Uani 1 1 d .
H22 H 0.6923 0.5102 0.3081 0.043 Uiso 1 1 calc R
C23 C 0.64374(11) 0.4382(2) 0.33052(19) 0.0451(9) Uani 1 1 d .
H23 H 0.6149 0.4684 0.2931 0.054 Uiso 1 1 calc R
C24 C 0.63980(12) 0.3712(3) 0.3759(2) 0.0597(11) Uani 1 1 d .
H24 H 0.6083 0.3547 0.3705 0.072 Uiso 1 1 calc R
C25 C 0.68166(13) 0.3275(3) 0.4295(2) 0.0711(13) Uani 1 1 d .
H25 H 0.6791 0.2815 0.4621 0.085 Uiso 1 1 calc R
C26 C 0.72688(11) 0.3498(2) 0.43627(19) 0.0497(10) Uani 1 1 d .
H26 H 0.7555 0.3181 0.4725 0.060 Uiso 1 1 calc R
C27 C 0.68089(10) 0.3509(2) 0.02237(17) 0.0332(8) Uani 1 1 d .
C28 C 0.73123(11) 0.3745(2) 0.03166(19) 0.0515(10) Uani 1 1 d .
H28A H 0.7481 0.4137 0.0781 0.077 Uiso 1 1 calc R
H28B H 0.7278 0.4054 -0.0166 0.077 Uiso 1 1 calc R
H28C H 0.7507 0.3199 0.0395 0.077 Uiso 1 1 calc R
C29 C 0.63920(12) 0.3676(2) -0.04854(18) 0.0448(9) Uani 1 1 d .
H29 H 0.6430 0.3954 -0.0908 0.054 Uiso 1 1 calc R
C30 C 0.59262(12) 0.3458(2) -0.06068(18) 0.0468(9) Uani 1 1 d .
C31 C 0.54750(13) 0.3656(3) -0.1391(2) 0.0837(15) Uani 1 1 d .
H31A H 0.5223 0.3198 -0.1495 0.126 Uiso 1 1 calc R
H31B H 0.5568 0.3656 -0.1825 0.126 Uiso 1 1 calc R
H31C H 0.5342 0.4243 -0.1361 0.126 Uiso 1 1 calc R
C32 C 0.58804(11) 0.3047(2) 0.00113(19) 0.0456(9) Uani 1 1 d .
H32 H 0.5560 0.2882 -0.0065 0.055 Uiso 1 1 calc R
C33 C 0.62846(11) 0.2867(2) 0.07388(18) 0.0381(8) Uani 1 1 d .
C34 C 0.62222(13) 0.2431(3) 0.1403(2) 0.0646(12) Uani 1 1 d .
H34A H 0.6471 0.1960 0.1644 0.097 Uiso 1 1 calc R
H34B H 0.5890 0.2170 0.1189 0.097 Uiso 1 1 calc R
H34C H 0.6264 0.2878 0.1810 0.097 Uiso 1 1 calc R
C35 C 0.81652(11) 0.1106(2) 0.34230(17) 0.0353(8) Uani 1 1 d .
C36 C 0.77182(12) 0.1065(2) 0.35641(19) 0.0536(10) Uani 1 1 d .
H36A H 0.7711 0.1594 0.3865 0.080 Uiso 1 1 calc R
H36B H 0.7734 0.0526 0.3870 0.080 Uiso 1 1 calc R
H36C H 0.7418 0.1049 0.3049 0.080 Uiso 1 1 calc R
C37 C 0.85587(12) 0.0522(2) 0.37976(18) 0.0467(9) Uani 1 1 d .
H37 H 0.8540 0.0077 0.4143 0.056 Uiso 1 1 calc R
C38 C 0.89752(12) 0.0564(2) 0.3688(2) 0.0465(9) Uani 1 1 d .
C39 C 0.94006(13) -0.0085(3) 0.4095(2) 0.0812(14) Uani 1 1 d .
H39A H 0.9702 0.0171 0.4112 0.122 Uiso 1 1 calc R
H39B H 0.9322 -0.0647 0.3795 0.122 Uiso 1 1 calc R
H39C H 0.9454 -0.0200 0.4641 0.122 Uiso 1 1 calc R
C40 C 0.89974(12) 0.1208(2) 0.31875(19) 0.0435(9) Uani 1 1 d .
H40 H 0.9284 0.1244 0.3109 0.052 Uiso 1 1 calc R
C41 C 0.86167(11) 0.1807(2) 0.27952(17) 0.0333(8) Uani 1 1 d .
C42 C 0.86541(12) 0.2499(2) 0.22524(18) 0.0469(9) Uani 1 1 d .
H42A H 0.8979 0.2460 0.2266 0.070 Uiso 1 1 calc R
H42B H 0.8612 0.3093 0.2431 0.070 Uiso 1 1 calc R
H42C H 0.8395 0.2397 0.1705 0.070 Uiso 1 1 calc R
C43 C 1.0000 0.1625(5) 0.7500 0.097(2) Uani 1 2 d S
H43 H 1.0000 0.0991 0.7500 0.116 Uiso 1 2 calc SR
C44 C 1.02108(18) 0.2096(5) 0.7110(3) 0.1046(18) Uani 1 1 d .
H44 H 1.0358 0.1791 0.6832 0.125 Uiso 1 1 calc R
C45 C 1.0207(2) 0.2990(5) 0.7125(3) 0.115(2) Uani 1 1 d .
H45 H 1.0357 0.3311 0.6859 0.138 Uiso 1 1 calc R
C46 C 1.0000 0.3444(5) 0.7500 0.105(2) Uani 1 2 d S
H46 H 1.0000 0.4078 0.7500 0.126 Uiso 1 2 calc SR
N1 N 0.71704(9) 0.29415(18) 0.15843(13) 0.0334(6) Uani 1 1 d .
N2 N 0.78033(9) 0.23453(17) 0.25025(13) 0.0324(6) Uani 1 1 d .
N3 N 0.83641(10) 0.42502(19) 0.54212(15) 0.0493(8) Uani 1 1 d .
P1 P 0.81295(3) 0.33974(6) 0.38701(4) 0.0303(2) Uani 1 1 d .
H1 H 0.7764(8) 0.4879(18) 0.3571(14) 0.026(7) Uiso 1 1 d .
H2 H 0.7186(9) 0.404(2) 0.2214(15) 0.031(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
C16 C1 C21 113.2(2) .
C16 C1 P1 107.06(19) .
C21 C1 P1 109.7(2) .
C16 C1 H1 107.8(14) .
C21 C1 H1 107.3(13) .
P1 C1 H1 111.9(14) .
N1 C2 N2 101.1(2) .
C4 C3 N2 104.2(3) .
C4 C3 P1 135.1(2) .
N2 C3 P1 119.6(2) .
C3 C4 N1 107.4(3) .
C3 C4 H2 130.2(17) .
N1 C4 H2 122.3(17) .
C8 C5 C14 117.8(3) .
C8 C5 P1 115.5(2) .
C14 C5 P1 126.7(2) .
C33 C6 C27 122.2(3) .
C33 C6 N1 118.8(3) .
C27 C6 N1 119.0(3) .
C35 C7 C41 122.4(3) .
C35 C7 N2 119.6(3) .
C41 C7 N2 117.9(3) .
C10 C8 C5 120.2(3) .
C10 C8 C9 117.3(3) .
C5 C8 C9 122.4(3) .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C11 C10 C8 122.5(3) .
C11 C10 H10 118.8 .
C8 C10 H10 118.8 .
C10 C11 C13 117.0(3) .
C10 C11 C12 121.7(3) .
C13 C11 C12 121.4(4) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 C14 123.0(3) .
C11 C13 H13 118.5 .
C14 C13 H13 118.5 .
C13 C14 C5 119.5(3) .
C13 C14 C15 117.9(3) .
C5 C14 C15 122.6(3) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
N3 C16 C17 121.4(3) .
N3 C16 C1 117.0(3) .
C17 C16 C1 121.6(3) .
C18 C17 C16 119.6(3) .
C18 C17 H17 120.2 .
C16 C17 H17 120.2 .
C19 C18 C17 119.6(3) .
C19 C18 H18 120.2 .
C17 C18 H18 120.2 .
C20 C19 C18 118.6(3) .
C20 C19 H19 120.7 .
C18 C19 H19 120.7 .
N3 C20 C19 122.8(3) .
N3 C20 H20 118.6 .
C19 C20 H20 118.6 .
C26 C21 C22 119.4(3) .
C26 C21 C1 120.4(3) .
C22 C21 C1 120.2(3) .
C23 C22 C21 120.0(3) .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C24 C23 C22 120.0(3) .
C24 C23 H23 120.0 .
C22 C23 H23 120.0 .
C23 C24 C25 119.6(3) .
C23 C24 H24 120.2 .
C25 C24 H24 120.2 .
C26 C25 C24 120.4(3) .
C26 C25 H25 119.8 .
C24 C25 H25 119.8 .
C21 C26 C25 120.5(3) .
C21 C26 H26 119.7 .
C25 C26 H26 119.7 .
C29 C27 C6 117.6(3) .
C29 C27 C28 120.4(3) .
C6 C27 C28 122.1(3) .
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 .
C30 C29 C27 122.7(3) .
C30 C29 H29 118.6 .
C27 C29 H29 118.6 .
C29 C30 C32 117.7(3) .
C29 C30 C31 121.4(3) .
C32 C30 C31 120.9(3) .
C30 C31 H31A 109.5 .
C30 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C30 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C30 C32 C33 122.3(3) .
C30 C32 H32 118.9 .
C33 C32 H32 118.9 .
C6 C33 C32 117.6(3) .
C6 C33 C34 121.4(3) .
C32 C33 C34 121.0(3) .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C7 C35 C37 117.1(3) .
C7 C35 C36 121.2(3) .
C37 C35 C36 121.7(3) .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C38 C37 C35 122.4(3) .
C38 C37 H37 118.8 .
C35 C37 H37 118.8 .
C40 C38 C37 118.3(3) .
C40 C38 C39 119.9(3) .
C37 C38 C39 121.8(3) .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C38 C40 C41 122.0(3) .
C38 C40 H40 119.0 .
C41 C40 H40 119.0 .
C40 C41 C7 117.7(3) .
C40 C41 C42 120.5(3) .
C7 C41 C42 121.8(3) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C44 C43 C44 118.1(8) 2_756
C44 C43 H43 121.0 2_756
C44 C43 H43 121.0 .
C45 C44 C43 119.5(7) .
C45 C44 H44 120.2 .
C43 C44 H44 120.2 .
C46 C45 C44 122.2(7) .
C46 C45 H45 118.9 .
C44 C45 H45 118.9 .
C45 C46 C45 118.4(9) 2_756
C45 C46 H46 120.8 2_756
C45 C46 H46 120.8 .
C2 N1 C4 113.1(3) .
C2 N1 C6 123.0(2) .
C4 N1 C6 123.9(3) .
C2 N2 C3 114.2(2) .
C2 N2 C7 121.6(3) .
C3 N2 C7 124.1(2) .
C16 N3 C20 117.9(3) .
C3 P1 C5 104.50(13) .
C3 P1 C1 101.13(13) .
C5 P1 C1 105.84(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C16 1.510(4) .
C1 C21 1.525(4) .
C1 P1 1.862(3) .
C1 H1 1.01(3) .
C2 N1 1.359(4) .
C2 N2 1.368(3) .
C3 C4 1.346(4) .
C3 N2 1.402(4) .
C3 P1 1.810(3) .
C4 N1 1.388(4) .
C4 H2 0.90(3) .
C5 C8 1.404(4) .
C5 C14 1.410(4) .
C5 P1 1.836(3) .
C6 C33 1.377(4) .
C6 C27 1.382(4) .
C6 N1 1.437(3) .
C7 C35 1.381(4) .
C7 C41 1.385(4) .
C7 N2 1.431(4) .
C8 C10 1.388(4) .
C8 C9 1.506(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.375(5) .
C10 H10 0.9500 .
C11 C13 1.381(4) .
C11 C12 1.505(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.387(4) .
C13 H13 0.9500 .
C14 C15 1.496(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N3 1.342(4) .
C16 C17 1.369(4) .
C17 C18 1.366(4) .
C17 H17 0.9500 .
C18 C19 1.363(4) .
C18 H18 0.9500 .
C19 C20 1.357(5) .
C19 H19 0.9500 .
C20 N3 1.351(4) .
C20 H20 0.9500 .
C21 C26 1.351(4) .
C21 C22 1.385(4) .
C22 C23 1.375(4) .
C22 H22 0.9500 .
C23 C24 1.358(4) .
C23 H23 0.9500 .
C24 C25 1.374(4) .
C24 H24 0.9500 .
C25 C26 1.364(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C29 1.377(4) .
C27 C28 1.502(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.368(4) .
C29 H29 0.9500 .
C30 C32 1.379(4) .
C30 C31 1.513(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.383(4) .
C32 H32 0.9500 .
C33 C34 1.498(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C37 1.385(4) .
C35 C36 1.502(4) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.375(4) .
C37 H37 0.9500 .
C38 C40 1.373(4) .
C38 C39 1.515(4) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.380(4) .
C40 H40 0.9500 .
C41 C42 1.496(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.371(6) 2_756
C43 C44 1.371(6) .
C43 H43 0.9500 .
C44 C45 1.340(7) .
C44 H44 0.9500 .
C45 C46 1.329(6) .
C45 H45 0.9500 .
C46 C45 1.329(6) 2_756
C46 H46 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_4
N2 C3 C4 N1 -0.6(3) . .
P1 C3 C4 N1 -167.7(2) . .
C14 C5 C8 C10 -1.9(4) . .
P1 C5 C8 C10 176.7(2) . .
C14 C5 C8 C9 177.8(3) . .
P1 C5 C8 C9 -3.7(4) . .
C5 C8 C10 C11 0.2(5) . .
C9 C8 C10 C11 -179.5(3) . .
C8 C10 C11 C13 1.4(5) . .
C8 C10 C11 C12 -178.6(3) . .
C10 C11 C13 C14 -1.3(5) . .
C12 C11 C13 C14 178.7(3) . .
C11 C13 C14 C5 -0.5(5) . .
C11 C13 C14 C15 -179.6(3) . .
C8 C5 C14 C13 2.0(4) . .
P1 C5 C14 C13 -176.4(2) . .
C8 C5 C14 C15 -178.9(3) . .
P1 C5 C14 C15 2.8(4) . .
C21 C1 C16 N3 75.0(3) . .
P1 C1 C16 N3 -46.0(3) . .
C21 C1 C16 C17 -106.1(3) . .
P1 C1 C16 C17 132.9(3) . .
N3 C16 C17 C18 -0.8(4) . .
C1 C16 C17 C18 -179.7(2) . .
C16 C17 C18 C19 -0.1(4) . .
C17 C18 C19 C20 0.9(4) . .
C18 C19 C20 N3 -0.9(5) . .
C16 C1 C21 C26 -67.2(4) . .
P1 C1 C21 C26 52.3(3) . .
C16 C1 C21 C22 113.0(3) . .
P1 C1 C21 C22 -127.5(3) . .
C26 C21 C22 C23 -1.4(5) . .
C1 C21 C22 C23 178.4(3) . .
C21 C22 C23 C24 1.7(5) . .
C22 C23 C24 C25 -0.4(6) . .
C23 C24 C25 C26 -1.3(6) . .
C22 C21 C26 C25 -0.3(5) . .
C1 C21 C26 C25 180.0(3) . .
C24 C25 C26 C21 1.7(6) . .
C33 C6 C27 C29 1.2(5) . .
N1 C6 C27 C29 -178.8(3) . .
C33 C6 C27 C28 -177.9(3) . .
N1 C6 C27 C28 2.1(4) . .
C6 C27 C29 C30 -0.5(5) . .
C28 C27 C29 C30 178.7(3) . .
C27 C29 C30 C32 -0.6(5) . .
C27 C29 C30 C31 179.6(3) . .
C29 C30 C32 C33 1.0(5) . .
C31 C30 C32 C33 -179.2(3) . .
C27 C6 C33 C32 -0.8(5) . .
N1 C6 C33 C32 179.2(3) . .
C27 C6 C33 C34 179.7(3) . .
N1 C6 C33 C34 -0.3(5) . .
C30 C32 C33 C6 -0.3(5) . .
C30 C32 C33 C34 179.2(3) . .
C41 C7 C35 C37 -1.8(4) . .
N2 C7 C35 C37 179.0(3) . .
C41 C7 C35 C36 177.7(3) . .
N2 C7 C35 C36 -1.4(4) . .
C7 C35 C37 C38 1.0(5) . .
C36 C35 C37 C38 -178.5(3) . .
C35 C37 C38 C40 -0.1(5) . .
C35 C37 C38 C39 -179.3(3) . .
C37 C38 C40 C41 -0.2(5) . .
C39 C38 C40 C41 179.1(3) . .
C38 C40 C41 C7 -0.6(5) . .
C38 C40 C41 C42 -179.8(3) . .
C35 C7 C41 C40 1.6(4) . .
N2 C7 C41 C40 -179.2(3) . .
C35 C7 C41 C42 -179.1(3) . .
N2 C7 C41 C42 0.0(4) . .
C44 C43 C44 C45 0.3(4) 2_756 .
C43 C44 C45 C46 -0.7(8) . .
C44 C45 C46 C45 0.4(4) . 2_756
N2 C2 N1 C4 0.7(3) . .
N2 C2 N1 C6 179.3(2) . .
C3 C4 N1 C2 -0.1(4) . .
C3 C4 N1 C6 -178.6(3) . .
C33 C6 N1 C2 93.9(4) . .
C27 C6 N1 C2 -86.1(4) . .
C33 C6 N1 C4 -87.7(4) . .
C27 C6 N1 C4 92.3(3) . .
N1 C2 N2 C3 -1.2(3) . .
N1 C2 N2 C7 -177.6(3) . .
C4 C3 N2 C2 1.2(3) . .
P1 C3 N2 C2 170.7(2) . .
C4 C3 N2 C7 177.5(3) . .
P1 C3 N2 C7 -13.0(4) . .
C35 C7 N2 C2 -96.6(3) . .
C41 C7 N2 C2 84.3(3) . .
C35 C7 N2 C3 87.4(4) . .
C41 C7 N2 C3 -91.8(3) . .
C17 C16 N3 C20 0.9(4) . .
C1 C16 N3 C20 179.8(3) . .
C19 C20 N3 C16 0.0(5) . .
C4 C3 P1 C5 -112.2(3) . .
N2 C3 P1 C5 82.2(2) . .
C4 C3 P1 C1 -2.4(4) . .
N2 C3 P1 C1 -168.0(2) . .
C8 C5 P1 C3 -125.9(2) . .
C14 C5 P1 C3 52.5(3) . .
C8 C5 P1 C1 127.8(2) . .
C14 C5 P1 C1 -53.8(3) . .
C16 C1 P1 C3 -167.05(19) . .
C21 C1 P1 C3 69.7(2) . .
C16 C1 P1 C5 -58.3(2) . .
C21 C1 P1 C5 178.47(19) . .
