#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:45:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116190.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_7116190
loop_
_publ_author_name
'Hinz, Alexander'
'Schulz, Axel'
'Villinger, Alexander'
_publ_section_title
;
 P-P σ-bond activation by gold(I) coordination.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1363
_journal_page_last               1366
_journal_paper_doi               10.1039/c4cc09164g
_journal_volume                  51
_journal_year                    2014
_chemical_formula_moiety         'C53 H59 N2 P3, 0.5 (C6 H6)'
_chemical_formula_sum            'C56 H62 N2 P3'
_chemical_formula_weight         855.98
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-10-26 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.019(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3859(3)
_cell_length_b                   32.6880(10)
_cell_length_c                   13.0222(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      2.19
_cell_volume                     4819.9(2)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         1.691
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         14699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²+1.3157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9071
_reflns_number_total             14699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc09164g2.cif
_cod_data_source_block           AH164_2
_cod_database_code               7116190
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.15554(4) 0.64731(2) 0.51708(4) 0.03226(12) Uani 1 1 d . .
P2 P 0.37586(4) 0.62155(2) 0.64857(3) 0.02998(11) Uani 1 1 d . .
P3 P 0.35245(4) 0.58664(2) 0.50192(4) 0.03254(12) Uani 1 1 d . .
N1 N 0.24488(12) 0.64882(4) 0.63184(11) 0.0291(3) Uani 1 1 d . .
N2 N 0.43091(12) 0.63191(4) 0.53487(10) 0.0271(3) Uani 1 1 d . .
C1 C 0.17998(15) 0.65784(5) 0.71970(14) 0.0313(4) Uani 1 1 d . .
C2 C 0.15105(16) 0.69842(5) 0.74046(14) 0.0334(4) Uani 1 1 d . .
C3 C 0.07648(18) 0.70613(6) 0.81720(16) 0.0457(5) Uani 1 1 d . .
H3 H 0.0544 0.7335 0.8305 0.055 Uiso 1 1 calc R U
C4 C 0.0347(2) 0.67485(7) 0.87361(18) 0.0548(6) Uani 1 1 d . .
H4 H -0.0173 0.6805 0.9243 0.066 Uiso 1 1 calc R U
C5 C 0.0686(2) 0.63513(7) 0.85634(17) 0.0512(6) Uani 1 1 d . .
H5 H 0.0418 0.6137 0.8972 0.061 Uiso 1 1 calc R U
C6 C 0.14144(17) 0.62604(6) 0.77994(15) 0.0371(4) Uani 1 1 d . .
C7 C 0.17972(16) 0.58267(6) 0.76879(14) 0.0352(4) Uani 1 1 d . .
C8 C 0.27801(17) 0.56863(6) 0.83205(15) 0.0402(4) Uani 1 1 d . .
C9 C 0.31454(18) 0.52861(6) 0.82116(16) 0.0436(5) Uani 1 1 d . .
H9 H 0.3814 0.5190 0.8642 0.052 Uiso 1 1 calc R U
C10 C 0.25732(18) 0.50220(6) 0.75007(16) 0.0435(5) Uani 1 1 d . .
C11 C 0.15773(17) 0.51653(6) 0.69003(16) 0.0400(4) Uani 1 1 d . .
H11 H 0.1170 0.4987 0.6409 0.048 Uiso 1 1 calc R U
C12 C 0.11603(16) 0.55596(6) 0.69960(15) 0.0359(4) Uani 1 1 d . .
C13 C 0.3439(2) 0.59566(8) 0.91263(17) 0.0575(6) Uani 1 1 d . .
H13A H 0.4099 0.5804 0.9486 0.086 Uiso 1 1 calc R U
H13B H 0.2902 0.6045 0.9625 0.086 Uiso 1 1 calc R U
H13C H 0.3743 0.6197 0.8791 0.086 Uiso 1 1 calc R U
C14 C 0.2999(2) 0.45895(7) 0.7412(2) 0.0642(7) Uani 1 1 d . .
H14A H 0.3052 0.4458 0.8092 0.096 Uiso 1 1 calc R U
H14B H 0.3779 0.4591 0.7159 0.096 Uiso 1 1 calc R U
H14C H 0.2442 0.4438 0.6929 0.096 Uiso 1 1 calc R U
C15 C -0.00027(17) 0.56873(6) 0.64295(17) 0.0440(5) Uani 1 1 d . .
H15A H 0.0110 0.5935 0.6027 0.066 Uiso 1 1 calc R U
H15B H -0.0570 0.5743 0.6929 0.066 Uiso 1 1 calc R U
H15C H -0.0305 0.5467 0.5964 0.066 Uiso 1 1 calc R U
C16 C 0.19834(15) 0.73529(5) 0.69123(13) 0.0312(4) Uani 1 1 d . .
C17 C 0.12551(17) 0.75870(6) 0.62027(14) 0.0367(4) Uani 1 1 d . .
C18 C 0.16644(19) 0.79609(6) 0.58840(15) 0.0411(5) Uani 1 1 d . .
H18 H 0.1172 0.8118 0.5400 0.049 Uiso 1 1 calc R U
C19 C 0.27672(19) 0.81129(6) 0.62463(15) 0.0417(5) Uani 1 1 d . .
C20 C 0.34771(17) 0.78750(6) 0.69404(15) 0.0393(4) Uani 1 1 d . .
H20 H 0.4239 0.7973 0.7193 0.047 Uiso 1 1 calc R U
C21 C 0.31069(16) 0.74982(6) 0.72768(14) 0.0347(4) Uani 1 1 d . .
C22 C 0.00394(18) 0.74403(7) 0.58008(18) 0.0509(5) Uani 1 1 d . .
H22A H -0.0413 0.7381 0.6383 0.076 Uiso 1 1 calc R U
H22B H 0.0106 0.7192 0.5391 0.076 Uiso 1 1 calc R U
H22C H -0.0365 0.7653 0.5367 0.076 Uiso 1 1 calc R U
C23 C 0.3177(2) 0.85254(6) 0.59077(19) 0.0594(6) Uani 1 1 d . .
H23A H 0.4024 0.8556 0.6120 0.089 Uiso 1 1 calc R U
H23B H 0.2743 0.8741 0.6229 0.089 Uiso 1 1 calc R U
H23C H 0.3031 0.8548 0.5155 0.089 Uiso 1 1 calc R U
C24 C 0.38928(19) 0.72574(7) 0.80530(17) 0.0510(5) Uani 1 1 d . .
H24A H 0.3481 0.7207 0.8665 0.076 Uiso 1 1 calc R U
H24B H 0.4618 0.7412 0.8251 0.076 Uiso 1 1 calc R U
H24C H 0.4092 0.6995 0.7749 0.076 Uiso 1 1 calc R U
C25 C 0.54573(14) 0.64323(5) 0.51031(13) 0.0266(3) Uani 1 1 d . .
C26 C 0.55440(14) 0.66685(5) 0.42193(13) 0.0274(3) Uani 1 1 d . .
C27 C 0.66560(15) 0.67920(6) 0.39826(15) 0.0351(4) Uani 1 1 d . .
H27 H 0.6721 0.6949 0.3377 0.042 Uiso 1 1 calc R U
C28 C 0.76644(16) 0.66908(6) 0.46131(16) 0.0418(5) Uani 1 1 d . .
H28 H 0.8413 0.6788 0.4460 0.050 Uiso 1 1 calc R U
C29 C 0.75759(16) 0.64474(6) 0.54683(16) 0.0403(5) Uani 1 1 d . .
H29 H 0.8272 0.6374 0.5894 0.048 Uiso 1 1 calc R U
C30 C 0.64871(15) 0.63079(5) 0.57186(14) 0.0324(4) Uani 1 1 d . .
C31 C 0.45009(14) 0.67970(5) 0.34938(12) 0.0263(3) Uani 1 1 d . .
C32 C 0.37597(14) 0.71093(5) 0.37676(13) 0.0279(4) Uani 1 1 d . .
C33 C 0.28669(15) 0.72513(6) 0.30396(14) 0.0342(4) Uani 1 1 d . .
H33 H 0.2354 0.7461 0.3230 0.041 Uiso 1 1 calc R U
C34 C 0.27083(16) 0.70953(6) 0.20499(15) 0.0380(4) Uani 1 1 d . .
C35 C 0.34421(17) 0.67824(6) 0.17974(14) 0.0383(4) Uani 1 1 d . .
H35 H 0.3336 0.6670 0.1121 0.046 Uiso 1 1 calc R U
C36 C 0.43327(16) 0.66267(5) 0.25042(14) 0.0317(4) Uani 1 1 d . .
C37 C 0.39295(16) 0.73021(5) 0.48172(14) 0.0348(4) Uani 1 1 d . .
H37A H 0.3734 0.7103 0.5336 0.052 Uiso 1 1 calc R U
H37B H 0.3412 0.7541 0.4833 0.052 Uiso 1 1 calc R U
H37C H 0.4754 0.7388 0.4969 0.052 Uiso 1 1 calc R U
C38 C 0.17742(19) 0.72692(8) 0.12551(18) 0.0588(6) Uani 1 1 d . .
H38A H 0.1145 0.7395 0.1607 0.088 Uiso 1 1 calc R U
H38B H 0.1442 0.7049 0.0803 0.088 Uiso 1 1 calc R U
H38C H 0.2131 0.7476 0.0841 0.088 Uiso 1 1 calc R U
C39 C 0.50769(19) 0.62749(6) 0.21981(16) 0.0443(5) Uani 1 1 d . .
H39A H 0.5080 0.6057 0.2716 0.066 Uiso 1 1 calc R U
H39B H 0.5887 0.6370 0.2155 0.066 Uiso 1 1 calc R U
H39C H 0.4748 0.6169 0.1524 0.066 Uiso 1 1 calc R U
C40 C 0.64618(15) 0.60081(6) 0.65835(14) 0.0355(4) Uani 1 1 d . .
C41 C 0.65613(17) 0.61374(7) 0.76116(16) 0.0461(5) Uani 1 1 d . .
C42 C 0.6540(2) 0.58399(9) 0.83833(17) 0.0598(7) Uani 1 1 d . .
H42 H 0.6608 0.5924 0.9085 0.072 Uiso 1 1 calc R U
C43 C 0.64243(19) 0.54255(9) 0.8159(2) 0.0618(7) Uani 1 1 d . .
C44 C 0.63499(18) 0.53096(7) 0.7146(2) 0.0544(6) Uani 1 1 d . .
H44 H 0.6272 0.5027 0.6982 0.065 Uiso 1 1 calc R U
C45 C 0.63838(17) 0.55889(6) 0.63490(16) 0.0429(5) Uani 1 1 d . .
C46 C 0.6683(2) 0.65812(8) 0.78755(18) 0.0623(7) Uani 1 1 d . .
H46A H 0.7501 0.6668 0.7833 0.093 Uiso 1 1 calc R U
H46B H 0.6476 0.6626 0.8578 0.093 Uiso 1 1 calc R U
H46C H 0.6154 0.6741 0.7388 0.093 Uiso 1 1 calc R U
C47 C 0.6408(2) 0.51130(10) 0.9017(2) 0.0896(11) Uani 1 1 d . .
H47A H 0.6136 0.5244 0.9627 0.134 Uiso 1 1 calc R U
H47B H 0.7207 0.5005 0.9193 0.134 Uiso 1 1 calc R U
H47C H 0.5873 0.4889 0.8787 0.134 Uiso 1 1 calc R U
C48 C 0.6403(2) 0.54372(7) 0.52635(18) 0.0529(6) Uani 1 1 d . .
H48A H 0.6174 0.5148 0.5228 0.079 Uiso 1 1 calc R U
H48B H 0.7201 0.5467 0.5055 0.079 Uiso 1 1 calc R U
H48C H 0.5847 0.5597 0.4799 0.079 Uiso 1 1 calc R U
C49 C 0.21154(15) 0.60815(5) 0.45423(14) 0.0323(4) Uani 1 1 d . .
C50 C 0.14221(17) 0.58812(6) 0.35994(15) 0.0389(4) Uani 1 1 d . .
C51 C 0.0215(2) 0.60808(8) 0.3344(2) 0.0694(8) Uani 1 1 d . .
H51A H -0.0236 0.6061 0.3943 0.104 Uiso 1 1 calc R U
H51B H -0.0213 0.5940 0.2754 0.104 Uiso 1 1 calc R U
H51C H 0.0320 0.6369 0.3171 0.104 Uiso 1 1 calc R U
C52 C 0.2119(2) 0.58992(8) 0.26615(17) 0.0629(7) Uani 1 1 d . .
H52A H 0.2902 0.5779 0.2839 0.094 Uiso 1 1 calc R U
H52B H 0.2203 0.6185 0.2453 0.094 Uiso 1 1 calc R U
H52C H 0.1698 0.5745 0.2091 0.094 Uiso 1 1 calc R U
C53 C 0.12318(19) 0.54322(6) 0.38524(17) 0.0479(5) Uani 1 1 d . .
H53A H 0.0787 0.5412 0.4455 0.072 Uiso 1 1 calc R U
H53B H 0.1999 0.5297 0.4004 0.072 Uiso 1 1 calc R U
H53C H 0.0787 0.5298 0.3260 0.072 Uiso 1 1 calc R U
C54 C 1.0593(2) 0.46400(9) 1.0112(3) 0.0748(8) Uani 1 1 d . .
H54 H 1.1000 0.4386 1.0189 0.090 Uiso 1 1 calc R U
C55 C 1.0280(3) 0.47990(10) 0.9149(2) 0.0738(8) Uani 1 1 d . .
H55 H 1.0486 0.4660 0.8553 0.089 Uiso 1 1 calc R U
C56 C 0.9681(3) 0.51533(11) 0.9052(2) 0.0806(9) Uani 1 1 d . .
H56 H 0.9447 0.5260 0.8383 0.097 Uiso 1 1 calc R U
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
C49 P1 N1 103.02(8) . .
N2 P2 N1 100.32(7) . .
N2 P2 P3 51.29(5) . .
N1 P2 P3 97.61(5) . .
N2 P3 C49 99.61(7) . .
N2 P3 P2 49.04(5) . .
C49 P3 P2 96.80(6) . .
C1 N1 P1 112.73(11) . .
C1 N1 P2 120.46(11) . .
P1 N1 P2 121.21(8) . .
C25 N2 P2 132.57(11) . .
C25 N2 P3 128.15(11) . .
P2 N2 P3 79.67(6) . .
C2 C1 C6 120.09(16) . .
C2 C1 N1 119.53(16) . .
C6 C1 N1 120.30(16) . .
C1 C2 C3 118.74(17) . .
C1 C2 C16 125.43(16) . .
C3 C2 C16 115.75(16) . .
C4 C3 C2 121.19(19) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.69(19) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 120.99(19) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 119.14(18) . .
C5 C6 C7 118.25(17) . .
C1 C6 C7 122.55(16) . .
C8 C7 C12 120.23(18) . .
C8 C7 C6 118.59(18) . .
C12 C7 C6 121.13(17) . .
C9 C8 C7 118.76(19) . .
C9 C8 C13 119.45(19) . .
C7 C8 C13 121.79(19) . .
C10 C9 C8 122.32(19) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C9 C10 C11 117.85(18) . .
C9 C10 C14 120.5(2) . .
C11 C10 C14 121.6(2) . .
C12 C11 C10 122.06(19) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C11 C12 C7 118.62(18) . .
C11 C12 C15 120.45(18) . .
C7 C12 C15 120.76(17) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 119.65(17) . .
C21 C16 C2 119.10(16) . .
C17 C16 C2 120.59(16) . .
C18 C17 C16 118.95(18) . .
C18 C17 C22 120.14(18) . .
C16 C17 C22 120.91(18) . .
C19 C18 C17 122.32(19) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 117.80(18) . .
C18 C19 C23 121.2(2) . .
C20 C19 C23 121.0(2) . .
C19 C20 C21 121.87(18) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C20 C21 C16 119.41(18) . .
C20 C21 C24 119.92(18) . .
C16 C21 C24 120.64(17) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C30 120.09(15) . .
C26 C25 N2 118.24(14) . .
C30 C25 N2 121.67(15) . .
C27 C26 C25 119.09(15) . .
C27 C26 C31 117.24(15) . .
C25 C26 C31 123.67(15) . .
C28 C27 C26 121.16(17) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 119.43(17) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C28 C29 C30 121.32(17) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C29 C30 C25 118.75(16) . .
C29 C30 C40 118.63(15) . .
C25 C30 C40 122.47(16) . .
C32 C31 C36 119.94(15) . .
C32 C31 C26 120.34(15) . .
C36 C31 C26 119.49(15) . .
C31 C32 C33 119.17(16) . .
C31 C32 C37 121.15(15) . .
C33 C32 C37 119.66(15) . .
C34 C33 C32 121.77(17) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C35 118.19(16) . .
C33 C34 C38 120.88(19) . .
C35 C34 C38 120.91(19) . .
C34 C35 C36 121.99(18) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C35 C36 C31 118.91(16) . .
C35 C36 C39 119.67(17) . .
C31 C36 C39 121.42(16) . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C45 120.03(18) . .
C41 C40 C30 121.16(18) . .
C45 C40 C30 118.76(17) . .
C40 C41 C42 118.1(2) . .
C40 C41 C46 120.69(19) . .
C42 C41 C46 121.2(2) . .
C43 C42 C41 122.3(2) . .
C43 C42 H42 118.8 . .
C41 C42 H42 118.8 . .
C44 C43 C42 117.9(2) . .
C44 C43 C47 121.4(3) . .
C42 C43 C47 120.7(3) . .
C43 C44 C45 122.5(2) . .
C43 C44 H44 118.8 . .
C45 C44 H44 118.8 . .
C44 C45 C40 119.1(2) . .
C44 C45 C48 119.5(2) . .
C40 C45 C48 121.37(18) . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 P1 121.66(13) . .
C50 C49 P3 118.30(13) . .
P1 C49 P3 119.94(10) . .
C53 C50 C52 107.92(18) . .
C53 C50 C51 108.27(18) . .
C52 C50 C51 109.9(2) . .
C53 C50 C49 108.09(16) . .
C52 C50 C49 110.92(16) . .
C51 C50 C49 111.59(17) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C56 C54 C55 119.3(3) 3_767 .
C56 C54 H54 120.3 3_767 .
C55 C54 H54 120.3 . .
C56 C55 C54 119.6(3) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C55 C56 C54 121.0(3) . 3_767
C55 C56 H56 119.5 . .
C54 C56 H56 119.5 3_767 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C49 1.6806(19) .
P1 N1 1.7181(15) .
P2 N2 1.7014(14) .
P2 N1 1.7315(15) .
P2 P3 2.2166(7) .
P3 N2 1.7582(14) .
P3 C49 1.8015(18) .
N1 C1 1.456(2) .
N2 C25 1.427(2) .
C1 C2 1.400(2) .
C1 C6 1.400(2) .
C2 C3 1.400(3) .
C2 C16 1.492(2) .
C3 C4 1.373(3) .
C3 H3 0.9500 .
C4 C5 1.380(3) .
C4 H4 0.9500 .
C5 C6 1.393(3) .
C5 H5 0.9500 .
C6 C7 1.495(3) .
C7 C8 1.396(3) .
C7 C12 1.401(3) .
C8 C9 1.384(3) .
C8 C13 1.510(3) .
C9 C10 1.378(3) .
C9 H9 0.9500 .
C10 C11 1.389(3) .
C10 C14 1.503(3) .
C11 C12 1.383(3) .
C11 H11 0.9500 .
C12 C15 1.506(3) .
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 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.400(2) .
C16 C17 1.402(3) .
C17 C18 1.387(3) .
C17 C22 1.506(3) .
C18 C19 1.386(3) .
C18 H18 0.9500 .
C19 C20 1.386(3) .
C19 C23 1.508(3) .
C20 C21 1.388(3) .
C20 H20 0.9500 .
C21 C24 1.501(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.398(2) .
C25 C30 1.409(2) .
C26 C27 1.394(2) .
C26 C31 1.498(2) .
C27 C28 1.380(3) .
C27 H27 0.9500 .
C28 C29 1.381(3) .
C28 H28 0.9500 .
C29 C30 1.391(3) .
C29 H29 0.9500 .
C30 C40 1.496(2) .
C31 C32 1.394(2) .
C31 C36 1.398(2) .
C32 C33 1.395(2) .
C32 C37 1.499(2) .
C33 C34 1.380(3) .
C33 H33 0.9500 .
C34 C35 1.382(3) .
C34 C38 1.515(3) .
C35 C36 1.393(3) .
C35 H35 0.9500 .
C36 C39 1.506(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.397(3) .
C40 C45 1.405(3) .
C41 C42 1.400(3) .
C41 C46 1.494(3) .
C42 C43 1.389(4) .
C42 H42 0.9500 .
C43 C44 1.366(4) .
C43 C47 1.516(3) .
C44 C45 1.386(3) .
C44 H44 0.9500 .
C45 C48 1.500(3) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.535(2) .
C50 C53 1.525(3) .
C50 C52 1.525(3) .
C50 C51 1.526(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C56 1.346(4) 3_767
C54 C55 1.370(4) .
C54 H54 0.9500 .
C55 C56 1.343(4) .
C55 H55 0.9500 .
C56 C54 1.346(4) 3_767
C56 H56 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
C49 P1 N1 C1 -141.14(12) . .
C49 P1 N1 P2 12.56(12) . .
N2 P2 N1 C1 -164.33(12) . .
P3 P2 N1 C1 143.77(12) . .
N2 P2 N1 P1 43.97(10) . .
P3 P2 N1 P1 -7.94(9) . .
N1 P2 N2 C25 135.22(15) . .
P3 P2 N2 C25 -133.24(17) . .
N1 P2 N2 P3 -91.53(6) . .
C49 P3 N2 C25 -132.33(14) . .
P2 P3 N2 C25 136.99(16) . .
C49 P3 N2 P2 90.69(7) . .
P1 N1 C1 C2 -81.03(18) . .
P2 N1 C1 C2 125.05(16) . .
P1 N1 C1 C6 95.71(18) . .
P2 N1 C1 C6 -58.2(2) . .
C6 C1 C2 C3 -4.5(3) . .
N1 C1 C2 C3 172.29(17) . .
C6 C1 C2 C16 172.04(17) . .
N1 C1 C2 C16 -11.2(3) . .
C1 C2 C3 C4 1.9(3) . .
C16 C2 C3 C4 -175.0(2) . .
C2 C3 C4 C5 1.5(4) . .
C3 C4 C5 C6 -2.2(4) . .
C4 C5 C6 C1 -0.4(3) . .
C4 C5 C6 C7 177.0(2) . .
C2 C1 C6 C5 3.7(3) . .
N1 C1 C6 C5 -172.99(18) . .
C2 C1 C6 C7 -173.49(17) . .
N1 C1 C6 C7 9.8(3) . .
C5 C6 C7 C8 -84.3(2) . .
C1 C6 C7 C8 93.0(2) . .
C5 C6 C7 C12 93.1(2) . .
C1 C6 C7 C12 -89.7(2) . .
C12 C7 C8 C9 3.3(3) . .
C6 C7 C8 C9 -179.29(17) . .
C12 C7 C8 C13 -175.74(18) . .
C6 C7 C8 C13 1.7(3) . .
C7 C8 C9 C10 0.0(3) . .
C13 C8 C9 C10 179.12(19) . .
C8 C9 C10 C11 -1.8(3) . .
C8 C9 C10 C14 -179.76(19) . .
C9 C10 C11 C12 0.3(3) . .
C14 C10 C11 C12 178.19(19) . .
C10 C11 C12 C7 3.0(3) . .
C10 C11 C12 C15 -172.34(18) . .
C8 C7 C12 C11 -4.8(3) . .
C6 C7 C12 C11 177.91(17) . .
C8 C7 C12 C15 170.52(17) . .
C6 C7 C12 C15 -6.8(3) . .
C1 C2 C16 C21 -80.3(2) . .
C3 C2 C16 C21 96.3(2) . .
C1 C2 C16 C17 109.1(2) . .
C3 C2 C16 C17 -74.3(2) . .
C21 C16 C17 C18 -0.6(3) . .
C2 C16 C17 C18 170.01(16) . .
C21 C16 C17 C22 -179.66(17) . .
C2 C16 C17 C22 -9.1(3) . .
C16 C17 C18 C19 -0.3(3) . .
C22 C17 C18 C19 178.76(18) . .
C17 C18 C19 C20 0.9(3) . .
C17 C18 C19 C23 -178.39(18) . .
C18 C19 C20 C21 -0.5(3) . .
C23 C19 C20 C21 178.74(18) . .
C19 C20 C21 C16 -0.3(3) . .
C19 C20 C21 C24 -178.18(18) . .
C17 C16 C21 C20 0.9(3) . .
C2 C16 C21 C20 -169.81(16) . .
C17 C16 C21 C24 178.72(17) . .
C2 C16 C21 C24 8.0(3) . .
P2 N2 C25 C26 -151.59(14) . .
P3 N2 C25 C26 94.09(18) . .
P2 N2 C25 C30 29.2(2) . .
P3 N2 C25 C30 -85.10(19) . .
C30 C25 C26 C27 -2.6(3) . .
N2 C25 C26 C27 178.18(15) . .
C30 C25 C26 C31 176.95(16) . .
N2 C25 C26 C31 -2.3(2) . .
C25 C26 C27 C28 -1.0(3) . .
C31 C26 C27 C28 179.36(17) . .
C26 C27 C28 C29 3.0(3) . .
C27 C28 C29 C30 -1.2(3) . .
C28 C29 C30 C25 -2.4(3) . .
C28 C29 C30 C40 173.27(19) . .
C26 C25 C30 C29 4.3(3) . .
N2 C25 C30 C29 -176.53(16) . .
C26 C25 C30 C40 -171.19(17) . .
N2 C25 C30 C40 8.0(3) . .
C27 C26 C31 C32 -105.21(19) . .
C25 C26 C31 C32 75.2(2) . .
C27 C26 C31 C36 69.3(2) . .
C25 C26 C31 C36 -110.30(19) . .
C36 C31 C32 C33 -0.9(2) . .
C26 C31 C32 C33 173.58(15) . .
C36 C31 C32 C37 -179.08(16) . .
C26 C31 C32 C37 -4.6(2) . .
C31 C32 C33 C34 -1.0(3) . .
C37 C32 C33 C34 177.22(17) . .
C32 C33 C34 C35 1.8(3) . .
C32 C33 C34 C38 -176.77(18) . .
C33 C34 C35 C36 -0.7(3) . .
C38 C34 C35 C36 177.84(18) . .
C34 C35 C36 C31 -1.1(3) . .
C34 C35 C36 C39 177.75(17) . .
C32 C31 C36 C35 1.9(3) . .
C26 C31 C36 C35 -172.61(16) . .
C32 C31 C36 C39 -176.93(16) . .
C26 C31 C36 C39 8.6(2) . .
C29 C30 C40 C41 81.8(2) . .
C25 C30 C40 C41 -102.7(2) . .
C29 C30 C40 C45 -95.6(2) . .
C25 C30 C40 C45 79.8(2) . .
C45 C40 C41 C42 -2.1(3) . .
C30 C40 C41 C42 -179.49(17) . .
C45 C40 C41 C46 178.05(19) . .
C30 C40 C41 C46 0.7(3) . .
C40 C41 C42 C43 0.0(3) . .
C46 C41 C42 C43 179.8(2) . .
C41 C42 C43 C44 1.2(3) . .
C41 C42 C43 C47 179.9(2) . .
C42 C43 C44 C45 -0.1(3) . .
C47 C43 C44 C45 -178.8(2) . .
C43 C44 C45 C40 -2.0(3) . .
C43 C44 C45 C48 174.7(2) . .
C41 C40 C45 C44 3.1(3) . .
C30 C40 C45 C44 -179.46(17) . .
C41 C40 C45 C48 -173.55(18) . .
C30 C40 C45 C48 3.9(3) . .
N1 P1 C49 C50 164.15(14) . .
N1 P1 C49 P3 -12.04(13) . .
N2 P3 C49 C50 141.61(14) . .
P2 P3 C49 C50 -168.89(13) . .
N2 P3 C49 P1 -42.08(12) . .
P2 P3 C49 P1 7.43(11) . .
P1 C49 C50 C53 -119.24(17) . .
P3 C49 C50 C53 57.0(2) . .
P1 C49 C50 C52 122.64(18) . .
P3 C49 C50 C52 -61.1(2) . .
P1 C49 C50 C51 -0.3(2) . .
P3 C49 C50 C51 175.95(16) . .
C56 C54 C55 C56 -1.5(5) 3_767 .
C54 C55 C56 C54 1.6(5) . 3_767
