#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:42:22 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039888.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_7039888
loop_
_publ_author_name
'Schmid, Bernhard'
'Frieß, Sibylle'
'Herrera, Alberto'
'Linden, Anthony'
'Heinemann, Frank W.'
'Locke, Harald'
'Harder, Sjoerd'
'Dorta, Romano'
_publ_section_title
;
 Chiral amino-phosphine and amido-phosphine complexes of Ir and Mg.
 Catalytic applications in olefin hydroamination.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12028
_journal_page_last               12040
_journal_paper_doi               10.1039/c6dt01146b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C40 H34 N2 P2, 0.5(C5 H12)'
_chemical_formula_sum            'C42.5 H40 N2 P2'
_chemical_formula_weight         640.71
_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 except H1N, H2N difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.466(2)
_cell_angle_beta                 107.161(2)
_cell_angle_gamma                102.209(2)
_cell_formula_units_Z            2
_cell_length_a                   10.016(2)
_cell_length_b                   12.061(3)
_cell_length_c                   16.103(4)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.42
_cell_volume                     1712.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω 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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42631
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8109
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0424
_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)+(0.0470P)²+1.0626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                6598
_reflns_number_total             8109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01146b1.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7039888--7039891.cif.'
_cod_original_cell_volume        1712.1(6)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42.50 H40 N2 P2'
_cod_database_code               7039888
_solvent_exptl_crystal_recrystallization_method 'pentane / diethyl ether'
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_group
P1 P -0.14850(5) 0.35631(4) 0.10844(3) 0.02003(10) Uani 1 1 d . .
P2 P 0.40631(4) 0.48082(3) 0.33353(3) 0.01974(10) Uani 1 1 d . .
N1 N -0.10303(15) 0.27312(12) 0.17579(10) 0.0222(3) Uani 1 1 d . .
H1N H -0.127(2) 0.2805(17) 0.2212(14) 0.027 Uiso 1 1 d . .
N2 N 0.27236(15) 0.36034(12) 0.24972(10) 0.0221(3) Uani 1 1 d . .
H2N H 0.289(2) 0.3218(17) 0.2024(14) 0.027 Uiso 1 1 d . .
C1 C -0.03079(17) 0.08618(13) 0.16554(10) 0.0190(3) Uani 1 1 d . .
H1A H -0.1194 0.0401 0.1083 0.023 Uiso 1 1 calc R .
C2 C -0.05837(18) 0.07561(13) 0.25139(11) 0.0207(3) Uani 1 1 d . .
C3 C -0.18972(19) 0.01447(14) 0.25455(13) 0.0267(4) Uani 1 1 d . .
H3A H -0.2734 -0.0266 0.1994 0.032 Uiso 1 1 calc R .
C4 C -0.1980(2) 0.01370(16) 0.33932(14) 0.0337(4) Uani 1 1 d . .
H4A H -0.2875 -0.0282 0.3419 0.040 Uiso 1 1 calc R .
C5 C -0.0762(2) 0.07391(16) 0.41967(13) 0.0351(4) Uani 1 1 d . .
H5A H -0.0830 0.0737 0.4772 0.042 Uiso 1 1 calc R .
C6 C 0.0567(2) 0.13497(15) 0.41702(12) 0.0297(4) Uani 1 1 d . .
H6A H 0.1402 0.1757 0.4723 0.036 Uiso 1 1 calc R .
C7 C 0.06544(18) 0.13542(14) 0.33260(11) 0.0222(3) Uani 1 1 d . .
C8 C 0.19942(17) 0.19589(14) 0.31577(10) 0.0204(3) Uani 1 1 d . .
H8A H 0.2879 0.2349 0.3741 0.025 Uiso 1 1 calc R .
C9 C 0.22358(17) 0.10044(13) 0.24539(10) 0.0195(3) Uani 1 1 d . .
C10 C 0.35052(18) 0.06762(15) 0.25540(12) 0.0246(3) Uani 1 1 d . .
H10J H 0.4340 0.1061 0.3110 0.030 Uiso 1 1 calc R .
C11 C 0.35467(19) -0.02208(15) 0.18351(13) 0.0276(4) Uani 1 1 d . .
H11J H 0.4413 -0.0451 0.1903 0.033 Uiso 1 1 calc R .
C12 C 0.23333(19) -0.07823(14) 0.10195(12) 0.0255(3) Uani 1 1 d . .
H12A H 0.2374 -0.1389 0.0530 0.031 Uiso 1 1 calc R .
C13 C 0.10556(18) -0.04567(14) 0.09180(11) 0.0216(3) Uani 1 1 d . .
H13A H 0.0225 -0.0838 0.0359 0.026 Uiso 1 1 calc R .
C14 C 0.10011(16) 0.04277(13) 0.16366(10) 0.0180(3) Uani 1 1 d . .
C15 C 0.01792(17) 0.22319(13) 0.17891(10) 0.0187(3) Uani 1 1 d . .
H15A H 0.0478 0.2319 0.1263 0.022 Uiso 1 1 calc R .
C16 C 0.15595(17) 0.28944(13) 0.26928(10) 0.0190(3) Uani 1 1 d . .
H16A H 0.1278 0.3467 0.3126 0.023 Uiso 1 1 calc R .
C17 C -0.34638(17) 0.31891(14) 0.08522(10) 0.0207(3) Uani 1 1 d . .
C18 C -0.42920(19) 0.19929(14) 0.06432(11) 0.0249(3) Uani 1 1 d . .
H18A H -0.3810 0.1399 0.0684 0.030 Uiso 1 1 calc R .
C19 C -0.5810(2) 0.16693(16) 0.03771(12) 0.0305(4) Uani 1 1 d . .
H19A H -0.6357 0.0858 0.0244 0.037 Uiso 1 1 calc R .
C20 C -0.65319(19) 0.25263(17) 0.03044(12) 0.0314(4) Uani 1 1 d . .
H20A H -0.7572 0.2301 0.0114 0.038 Uiso 1 1 calc R .
C21 C -0.57269(19) 0.37130(16) 0.05111(12) 0.0295(4) Uani 1 1 d . .
H21A H -0.6216 0.4303 0.0469 0.035 Uiso 1 1 calc R .
C22 C -0.42077(18) 0.40403(15) 0.07800(11) 0.0232(3) Uani 1 1 d . .
H22A H -0.3667 0.4854 0.0917 0.028 Uiso 1 1 calc R .
C23 C -0.08448(16) 0.51447(14) 0.18319(11) 0.0207(3) Uani 1 1 d . .
C24 C -0.06430(19) 0.55060(15) 0.27650(12) 0.0276(4) Uani 1 1 d . .
H24A H -0.0870 0.4916 0.3040 0.033 Uiso 1 1 calc R .
C25 C -0.0112(2) 0.67210(17) 0.32981(14) 0.0367(4) Uani 1 1 d . .
H25A H 0.0029 0.6955 0.3934 0.044 Uiso 1 1 calc R .
C26 C 0.0213(2) 0.75905(16) 0.29002(15) 0.0366(4) Uani 1 1 d . .
H26A H 0.0571 0.8420 0.3263 0.044 Uiso 1 1 calc R .
C27 C 0.0012(2) 0.72459(16) 0.19775(16) 0.0368(5) Uani 1 1 d . .
H27A H 0.0228 0.7840 0.1704 0.044 Uiso 1 1 calc R .
C28 C -0.05052(19) 0.60283(15) 0.14438(13) 0.0288(4) Uani 1 1 d . .
H28A H -0.0627 0.5799 0.0810 0.035 Uiso 1 1 calc R .
C29 C 0.44631(17) 0.57263(13) 0.26373(11) 0.0202(3) Uani 1 1 d . .
C30 C 0.32867(18) 0.59541(15) 0.20578(12) 0.0270(4) Uani 1 1 d . .
H30A H 0.2319 0.5617 0.2027 0.032 Uiso 1 1 calc R .
C31 C 0.3518(2) 0.66682(16) 0.15273(13) 0.0299(4) Uani 1 1 d . .
H31A H 0.2707 0.6807 0.1128 0.036 Uiso 1 1 calc R .
C32 C 0.49300(19) 0.71807(14) 0.15781(12) 0.0265(4) Uani 1 1 d . .
H32A H 0.5086 0.7662 0.1210 0.032 Uiso 1 1 calc R .
C33 C 0.61119(18) 0.69875(14) 0.21683(12) 0.0246(3) Uani 1 1 d . .
H33A H 0.7081 0.7349 0.2212 0.030 Uiso 1 1 calc R .
C34 C 0.58825(17) 0.62656(14) 0.26968(11) 0.0222(3) Uani 1 1 d . .
H34A H 0.6697 0.6139 0.3101 0.027 Uiso 1 1 calc R .
C35 C 0.57128(18) 0.43252(15) 0.36290(11) 0.0231(3) Uani 1 1 d . .
C36 C 0.6783(2) 0.4905(2) 0.45027(13) 0.0435(5) Uani 1 1 d . .
H36A H 0.6681 0.5571 0.4913 0.052 Uiso 1 1 calc R .
C37 C 0.8003(3) 0.4525(3) 0.47858(15) 0.0647(8) Uani 1 1 d . .
H37A H 0.8745 0.4946 0.5379 0.078 Uiso 1 1 calc R .
C38 C 0.8138(3) 0.3533(3) 0.42042(17) 0.0539(7) Uani 1 1 d . .
H38A H 0.8957 0.3256 0.4405 0.065 Uiso 1 1 calc R .
C39 C 0.7085(2) 0.29477(18) 0.33352(16) 0.0382(5) Uani 1 1 d . .
H39A H 0.7176 0.2264 0.2936 0.046 Uiso 1 1 calc R .
C40 C 0.5893(2) 0.33528(15) 0.30404(14) 0.0304(4) Uani 1 1 d . .
H40A H 0.5190 0.2963 0.2430 0.037 Uiso 1 1 calc R .
C101 C 0.5374(13) 1.1145(8) 0.5833(8) 0.0347(16) Uani 0.317(3) 1 d PU 1
H10A H 0.6371 1.1196 0.6224 0.042 Uiso 0.317(3) 1 calc PR 1
H10B H 0.4925 1.1510 0.6259 0.042 Uiso 0.317(3) 1 calc PR 1
C102 C 0.4690(8) 1.0095(6) 0.5501(5) 0.0398(12) Uani 0.317(3) 1 d PU 1
H10C H 0.3694 1.0004 0.5084 0.048 Uiso 0.317(3) 1 calc PR 1
H10D H 0.4580 0.9791 0.6002 0.048 Uiso 0.317(3) 1 calc PR 1
C103 C 0.5319(11) 0.9373(8) 0.5004(7) 0.0622(16) Uani 0.317(3) 1 d PU 1
H10E H 0.6310 0.9446 0.5417 0.075 Uiso 0.317(3) 1 calc PR 1
H10F H 0.5428 0.9664 0.4497 0.075 Uiso 0.317(3) 1 calc PR 1
C104 C 0.4443(12) 0.8145(8) 0.4630(7) 0.137(4) Uani 0.635(7) 1 d PU 1
H10G H 0.4907 0.7668 0.4286 0.206 Uiso 0.635(7) 1 calc PR 1
H10H H 0.3465 0.8070 0.4216 0.206 Uiso 0.635(7) 1 calc PR 1
H10I H 0.4354 0.7850 0.5132 0.206 Uiso 0.635(7) 1 calc PR 1
C111 C 0.5983(8) 1.1967(7) 0.5354(5) 0.0317(14) Uani 0.365(7) 1 d PU 2
H11A H 0.5699 1.2662 0.5622 0.048 Uiso 0.365(7) 1 calc PR 2
H11B H 0.5485 1.1670 0.4682 0.048 Uiso 0.365(7) 1 calc PR 2
H11C H 0.7048 1.2209 0.5512 0.048 Uiso 0.365(7) 1 calc PR 2
C112 C 0.551(3) 1.0904(17) 0.5766(17) 0.038(2) Uani 0.183(3) 1 d PU 2
H11D H 0.6060 1.1114 0.6434 0.046 Uiso 0.183(3) 1 calc PR 2
H11E H 0.4439 1.0601 0.5616 0.046 Uiso 0.183(3) 1 calc PR 2
C113 C 0.6042(15) 1.0132(11) 0.5184(10) 0.0431(17) Uani 0.183(3) 1 d PU 2
H11F H 0.7121 1.0421 0.5512 0.052 Uiso 0.183(3) 1 calc PR 2
H11G H 0.5866 1.0379 0.4630 0.052 Uiso 0.183(3) 1 calc PR 2
C114 C 0.5619(17) 0.8553(13) 0.4745(11) 0.058(3) Uani 0.183(3) 1 d PU 2
H11H H 0.6226 0.8233 0.4420 0.069 Uiso 0.183(3) 1 calc PR 2
H11I H 0.5319 0.8086 0.5121 0.069 Uiso 0.183(3) 1 calc PR 2
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
N1 P1 C17 99.67(7) . .
N1 P1 C23 107.80(7) . .
C17 P1 C23 100.80(7) . .
N2 P2 C29 99.54(7) . .
N2 P2 C35 105.79(7) . .
C29 P2 C35 101.22(7) . .
C15 N1 P1 122.20(11) . .
C15 N1 H1N 115.1(14) . .
P1 N1 H1N 119.0(14) . .
C16 N2 P2 120.98(11) . .
C16 N2 H2N 114.4(13) . .
P2 N2 H2N 120.0(13) . .
C14 C1 C2 107.45(12) . .
C14 C1 C15 106.57(12) . .
C2 C1 C15 106.78(12) . .
C14 C1 H1A 111.9 . .
C2 C1 H1A 111.9 . .
C15 C1 H1A 111.9 . .
C3 C2 C7 120.35(15) . .
C3 C2 C1 126.31(15) . .
C7 C2 C1 113.35(14) . .
C2 C3 C4 119.52(17) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C5 C4 C3 120.14(17) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 120.70(17) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.6 . .
C7 C6 C5 119.26(17) . .
C7 C6 H6A 120.4 . .
C5 C6 H6A 120.4 . .
C6 C7 C2 120.02(16) . .
C6 C7 C8 126.95(15) . .
C2 C7 C8 113.02(13) . .
C9 C8 C7 107.15(12) . .
C9 C8 C16 107.32(12) . .
C7 C8 C16 106.16(12) . .
C9 C8 H8A 112.0 . .
C7 C8 H8A 112.0 . .
C16 C8 H8A 112.0 . .
C10 C9 C14 120.12(14) . .
C10 C9 C8 126.79(14) . .
C14 C9 C8 113.09(13) . .
C9 C10 C11 119.52(15) . .
C9 C10 H10J 120.2 . .
C11 C10 H10J 120.2 . .
C12 C11 C10 120.53(15) . .
C12 C11 H11J 119.7 . .
C10 C11 H11J 119.7 . .
C11 C12 C13 120.07(15) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 119.69(15) . .
C14 C13 H13A 120.2 . .
C12 C13 H13A 120.2 . .
C13 C14 C9 120.06(14) . .
C13 C14 C1 126.64(14) . .
C9 C14 C1 113.30(13) . .
N1 C15 C16 113.52(12) . .
N1 C15 C1 111.35(12) . .
C16 C15 C1 109.23(12) . .
N1 C15 H15A 107.5 . .
C16 C15 H15A 107.5 . .
C1 C15 H15A 107.5 . .
N2 C16 C15 109.82(12) . .
N2 C16 C8 114.84(13) . .
C15 C16 C8 109.45(12) . .
N2 C16 H16A 107.5 . .
C15 C16 H16A 107.5 . .
C8 C16 H16A 107.5 . .
C22 C17 C18 118.27(15) . .
C22 C17 P1 121.69(12) . .
C18 C17 P1 119.68(12) . .
C19 C18 C17 120.64(16) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
C18 C19 C20 120.31(16) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C21 C20 C19 119.68(16) . .
C21 C20 H20A 120.2 . .
C19 C20 H20A 120.2 . .
C20 C21 C22 120.14(16) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C21 C22 C17 120.95(16) . .
C21 C22 H22A 119.5 . .
C17 C22 H22A 119.5 . .
C24 C23 C28 118.49(15) . .
C24 C23 P1 123.79(12) . .
C28 C23 P1 117.69(13) . .
C25 C24 C23 120.78(16) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C26 C25 C24 120.05(19) . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C27 C26 C25 119.78(17) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C26 C27 C28 120.30(17) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C23 C28 C27 120.60(18) . .
C23 C28 H28A 119.7 . .
C27 C28 H28A 119.7 . .
C30 C29 C34 118.70(15) . .
C30 C29 P2 117.70(12) . .
C34 C29 P2 123.48(12) . .
C31 C30 C29 120.66(16) . .
C31 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
C30 C31 C32 120.15(16) . .
C30 C31 H31A 119.9 . .
C32 C31 H31A 119.9 . .
C33 C32 C31 119.79(15) . .
C33 C32 H32A 120.1 . .
C31 C32 H32A 120.1 . .
C32 C33 C34 120.18(15) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C33 C34 C29 120.49(15) . .
C33 C34 H34A 119.8 . .
C29 C34 H34A 119.8 . .
C36 C35 C40 118.42(16) . .
C36 C35 P2 118.22(13) . .
C40 C35 P2 123.21(14) . .
C35 C36 C37 120.8(2) . .
C35 C36 H36A 119.6 . .
C37 C36 H36A 119.6 . .
C38 C37 C36 120.0(2) . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C39 C38 C37 119.92(19) . .
C39 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C38 C39 C40 120.12(19) . .
C38 C39 H39A 119.9 . .
C40 C39 H39A 119.9 . .
C39 C40 C35 120.71(19) . .
C39 C40 H40A 119.6 . .
C35 C40 H40A 119.6 . .
C102 C101 C104 124.8(11) . 2_676
C102 C101 H10A 106.1 . .
C104 C101 H10A 106.1 2_676 .
C102 C101 H10B 106.1 . .
C104 C101 H10B 106.1 2_676 .
H10A C101 H10B 106.3 . .
C101 C102 C103 114.9(8) . .
C101 C102 H10C 108.5 . .
C103 C102 H10C 108.5 . .
C101 C102 H10D 108.5 . .
C103 C102 H10D 108.5 . .
H10C C102 H10D 107.5 . .
C102 C103 C104 111.5(8) . .
C102 C103 H10E 109.3 . .
C104 C103 H10E 109.3 . .
C102 C103 H10F 109.3 . .
C104 C103 H10F 109.3 . .
H10E C103 H10F 108.0 . .
C103 C104 H10G 109.5 . .
C103 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C103 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
C112 C111 H11A 109.5 . .
C112 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C112 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C113 C112 C111 89.8(14) . .
C113 C112 H11D 113.7 . .
C111 C112 H11D 113.7 . .
C113 C112 H11E 113.7 . .
C111 C112 H11E 113.7 . .
H11D C112 H11E 110.9 . .
C112 C113 C114 132.5(13) . .
C112 C113 H11F 104.1 . .
C114 C113 H11F 104.1 . .
C112 C113 H11G 104.1 . .
C114 C113 H11G 104.1 . .
H11F C113 H11G 105.5 . .
C112 C114 C113 64.2(11) 2_676 .
C112 C114 H11H 117.3 2_676 .
C113 C114 H11H 117.3 . .
C112 C114 H11I 117.3 2_676 .
C113 C114 H11I 117.3 . .
H11H C114 H11I 114.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.6840(14) .
P1 C17 1.8363(17) .
P1 C23 1.8381(16) .
P2 N2 1.6911(14) .
P2 C29 1.8302(16) .
P2 C35 1.8377(17) .
N1 C15 1.4562(19) .
N1 H1N 0.82(2) .
N2 C16 1.456(2) .
N2 H2N 0.87(2) .
C1 C14 1.517(2) .
C1 C2 1.517(2) .
C1 C15 1.560(2) .
C1 H1A 1.0000 .
C2 C3 1.387(2) .
C2 C7 1.401(2) .
C3 C4 1.394(3) .
C3 H3A 0.9500 .
C4 C5 1.384(3) .
C4 H4A 0.9500 .
C5 C6 1.396(3) .
C5 H5A 0.9500 .
C6 C7 1.389(2) .
C6 H6A 0.9500 .
C7 C8 1.518(2) .
C8 C9 1.515(2) .
C8 C16 1.569(2) .
C8 H8A 1.0000 .
C9 C10 1.387(2) .
C9 C14 1.401(2) .
C10 C11 1.391(2) .
C10 H10J 0.9500 .
C11 C12 1.388(3) .
C11 H11J 0.9500 .
C12 C13 1.393(2) .
C12 H12A 0.9500 .
C13 C14 1.387(2) .
C13 H13A 0.9500 .
C15 C16 1.560(2) .
C15 H15A 1.0000 .
C16 H16A 1.0000 .
C17 C22 1.398(2) .
C17 C18 1.403(2) .
C18 C19 1.389(2) .
C18 H18A 0.9500 .
C19 C20 1.390(3) .
C19 H19A 0.9500 .
C20 C21 1.387(3) .
C20 H20A 0.9500 .
C21 C22 1.389(2) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.395(2) .
C23 C28 1.395(2) .
C24 C25 1.393(2) .
C24 H24A 0.9500 .
C25 C26 1.389(3) .
C25 H25A 0.9500 .
C26 C27 1.379(3) .
C26 H26A 0.9500 .
C27 C28 1.396(3) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.397(2) .
C29 C34 1.397(2) .
C30 C31 1.388(2) .
C30 H30A 0.9500 .
C31 C32 1.388(2) .
C31 H31A 0.9500 .
C32 C33 1.387(2) .
C32 H32A 0.9500 .
C33 C34 1.391(2) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.385(3) .
C35 C40 1.393(2) .
C36 C37 1.387(3) .
C36 H36A 0.9500 .
C37 C38 1.382(4) .
C37 H37A 0.9500 .
C38 C39 1.374(3) .
C38 H38A 0.9500 .
C39 C40 1.385(3) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C101 C102 1.200(12) .
C101 C104 1.287(16) 2_676
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.406(10) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.421(12) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C111 C112 1.63(2) .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 C113 1.45(2) .
C112 H11D 0.9900 .
C112 H11E 0.9900 .
C113 C114 1.765(19) .
C113 H11F 0.9900 .
C113 H11G 0.9900 .
C114 C112 1.55(3) 2_676
C114 H11H 0.9900 .
C114 H11I 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_4
C17 P1 N1 C15 150.07(13) . .
C23 P1 N1 C15 -105.19(13) . .
C29 P2 N2 C16 -149.77(12) . .
C35 P2 N2 C16 105.60(12) . .
C14 C1 C2 C3 -125.45(16) . .
C15 C1 C2 C3 120.54(16) . .
C14 C1 C2 C7 54.52(16) . .
C15 C1 C2 C7 -59.49(16) . .
C7 C2 C3 C4 0.5(2) . .
C1 C2 C3 C4 -179.55(15) . .
C2 C3 C4 C5 0.2(2) . .
C3 C4 C5 C6 -0.7(3) . .
C4 C5 C6 C7 0.4(3) . .
C5 C6 C7 C2 0.3(2) . .
C5 C6 C7 C8 -179.73(15) . .
C3 C2 C7 C6 -0.8(2) . .
C1 C2 C7 C6 179.26(14) . .
C3 C2 C7 C8 179.28(14) . .
C1 C2 C7 C8 -0.69(18) . .
C6 C7 C8 C9 125.81(17) . .
C2 C7 C8 C9 -54.24(16) . .
C6 C7 C8 C16 -119.75(17) . .
C2 C7 C8 C16 60.20(16) . .
C7 C8 C9 C10 -123.95(16) . .
C16 C8 C9 C10 122.39(16) . .
C7 C8 C9 C14 55.73(16) . .
C16 C8 C9 C14 -57.93(16) . .
C14 C9 C10 C11 0.6(2) . .
C8 C9 C10 C11 -179.79(15) . .
C9 C10 C11 C12 0.4(2) . .
C10 C11 C12 C13 -0.5(2) . .
C11 C12 C13 C14 -0.2(2) . .
C12 C13 C14 C9 1.1(2) . .
C12 C13 C14 C1 -177.90(14) . .
C10 C9 C14 C13 -1.3(2) . .
C8 C9 C14 C13 178.99(13) . .
C10 C9 C14 C1 177.84(13) . .
C8 C9 C14 C1 -1.86(18) . .
C2 C1 C14 C13 126.03(16) . .
C15 C1 C14 C13 -119.81(16) . .
C2 C1 C14 C9 -53.06(16) . .
C15 C1 C14 C9 61.10(16) . .
P1 N1 C15 C16 106.37(14) . .
P1 N1 C15 C1 -129.86(12) . .
C14 C1 C15 N1 176.31(12) . .
C2 C1 C15 N1 -69.07(15) . .
C14 C1 C15 C16 -57.51(15) . .
C2 C1 C15 C16 57.10(15) . .
P2 N2 C16 C15 156.03(10) . .
P2 N2 C16 C8 -80.14(15) . .
N1 C15 C16 N2 -107.88(14) . .
C1 C15 C16 N2 127.20(13) . .
N1 C15 C16 C8 125.20(13) . .
C1 C15 C16 C8 0.28(16) . .
C9 C8 C16 N2 -67.39(16) . .
C7 C8 C16 N2 178.28(12) . .
C9 C8 C16 C15 56.63(16) . .
C7 C8 C16 C15 -57.69(15) . .
N1 P1 C17 C22 144.01(13) . .
C23 P1 C17 C22 33.64(14) . .
N1 P1 C17 C18 -42.95(14) . .
C23 P1 C17 C18 -153.33(13) . .
C22 C17 C18 C19 -0.4(2) . .
P1 C17 C18 C19 -173.65(13) . .
C17 C18 C19 C20 0.7(3) . .
C18 C19 C20 C21 -0.9(3) . .
C19 C20 C21 C22 0.7(3) . .
C20 C21 C22 C17 -0.3(3) . .
C18 C17 C22 C21 0.2(2) . .
P1 C17 C22 C21 173.32(13) . .
N1 P1 C23 C24 -25.55(16) . .
C17 P1 C23 C24 78.39(14) . .
N1 P1 C23 C28 152.62(12) . .
C17 P1 C23 C28 -103.44(13) . .
C28 C23 C24 C25 -0.1(2) . .
P1 C23 C24 C25 178.04(14) . .
C23 C24 C25 C26 0.5(3) . .
C24 C25 C26 C27 -0.3(3) . .
C25 C26 C27 C28 -0.4(3) . .
C24 C23 C28 C27 -0.6(2) . .
P1 C23 C28 C27 -178.82(13) . .
C26 C27 C28 C23 0.8(3) . .
N2 P2 C29 C30 52.55(14) . .
C35 P2 C29 C30 160.89(13) . .
N2 P2 C29 C34 -131.47(14) . .
C35 P2 C29 C34 -23.13(15) . .
C34 C29 C30 C31 2.2(3) . .
P2 C29 C30 C31 178.39(13) . .
C29 C30 C31 C32 -1.0(3) . .
C30 C31 C32 C33 -0.7(3) . .
C31 C32 C33 C34 1.1(3) . .
C32 C33 C34 C29 0.2(2) . .
C30 C29 C34 C33 -1.8(2) . .
P2 C29 C34 C33 -177.75(12) . .
N2 P2 C35 C36 -154.55(15) . .
C29 P2 C35 C36 102.06(16) . .
N2 P2 C35 C40 20.87(16) . .
C29 P2 C35 C40 -82.52(15) . .
C40 C35 C36 C37 -0.2(3) . .
P2 C35 C36 C37 175.5(2) . .
C35 C36 C37 C38 -2.0(4) . .
C36 C37 C38 C39 2.0(4) . .
C37 C38 C39 C40 0.2(3) . .
C38 C39 C40 C35 -2.5(3) . .
C36 C35 C40 C39 2.4(3) . .
P2 C35 C40 C39 -172.98(13) . .
C104 C101 C102 C103 67.6(14) 2_676 .
C101 C102 C103 C104 -179.8(10) . .
C111 C112 C113 C114 -156.5(14) . .
C112 C113 C114 C112 79(2) . 2_676
