#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:32:08 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/11/4131181.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_4131181
loop_
_publ_author_name
'Courtemanche, Marc-André'
'Transue, Wesley J.'
'Cummins, Christopher C.'
_publ_section_title
;
 Phosphinidene Reactivity of a Transient Vanadium P≡N Complex.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16220
_journal_page_last               16223
_journal_paper_doi               10.1021/jacs.6b10545
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C72 H108 N8 P2 V2'
_chemical_formula_weight         1249.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.0110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1402(6)
_cell_length_b                   17.3686(10)
_cell_length_c                   34.052(2)
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.35
_cell_volume                     7126.5(7)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            108188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         2.057
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.143
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.7004
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10907
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+7.8655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9347
_reflns_number_total             10907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b10545_si_004.cif
_cod_data_source_block           X8_16038
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4131181
_shelx_shelxl_version_number     2014/7
_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   0.917
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.85399(2) 0.49304(2) 0.34146(2) 0.01505(6) Uani 1 1 d . U . . .
P1 P 1.04306(3) 0.48214(2) 0.27832(2) 0.02704(8) Uani 1 1 d . U . . .
N4 N 0.94195(9) 0.48622(6) 0.30666(3) 0.0206(2) Uani 1 1 d . U . . .
N1 N 0.73146(8) 0.55388(6) 0.32092(3) 0.01786(18) Uani 1 1 d . U . . .
C11 C 0.62740(9) 0.53342(7) 0.33436(3) 0.0187(2) Uani 1 1 d . U . . .
C12 C 0.56056(10) 0.47562(8) 0.31558(4) 0.0226(2) Uani 1 1 d . U . . .
H12 H 0.5840 0.4498 0.2934 0.027 Uiso 1 1 calc R U . . .
C13 C 0.46036(11) 0.45493(9) 0.32859(4) 0.0272(3) Uani 1 1 d . U . . .
C14 C 0.42603(11) 0.49450(9) 0.36060(4) 0.0288(3) Uani 1 1 d . U . . .
H14 H 0.3574 0.4813 0.3695 0.035 Uiso 1 1 calc R U . . .
C15 C 0.49002(10) 0.55285(9) 0.37967(4) 0.0262(3) Uani 1 1 d . U . . .
C16 C 0.59147(10) 0.57145(8) 0.36664(4) 0.0213(2) Uani 1 1 d . U . . .
H16 H 0.6366 0.6105 0.3799 0.026 Uiso 1 1 calc R U . . .
C131 C 0.39171(14) 0.39020(11) 0.30885(5) 0.0409(4) Uani 1 1 d . U . . .
H13A H 0.4037 0.3434 0.3249 0.061 Uiso 1 1 calc R U . . .
H13B H 0.4139 0.3808 0.2825 0.061 Uiso 1 1 calc R U . . .
H13C H 0.3130 0.4043 0.3063 0.061 Uiso 1 1 calc R U . . .
C151 C 0.45100(13) 0.59594(11) 0.41390(5) 0.0378(4) Uani 1 1 d . U . . .
H15A H 0.4068 0.6406 0.4039 0.057 Uiso 1 1 calc R U . . .
H15B H 0.5154 0.6134 0.4318 0.057 Uiso 1 1 calc R U . . .
H15C H 0.4055 0.5618 0.4282 0.057 Uiso 1 1 calc R U . . .
C17 C 0.72164(10) 0.61228(8) 0.28799(4) 0.0234(2) Uani 1 1 d . U . . .
C171 C 0.83434(12) 0.64992(8) 0.28539(4) 0.0289(3) Uani 1 1 d . U . . .
H17A H 0.8619 0.6729 0.3110 0.043 Uiso 1 1 calc R U . . .
H17B H 0.8264 0.6900 0.2650 0.043 Uiso 1 1 calc R U . . .
H17C H 0.8870 0.6109 0.2785 0.043 Uiso 1 1 calc R U . . .
C172 C 0.68183(12) 0.57298(10) 0.24852(4) 0.0320(3) Uani 1 1 d . U . . .
H17D H 0.7330 0.5312 0.2439 0.048 Uiso 1 1 calc R U . . .
H17E H 0.6797 0.6107 0.2270 0.048 Uiso 1 1 calc R U . . .
H17F H 0.6073 0.5519 0.2494 0.048 Uiso 1 1 calc R U . . .
C173 C 0.63878(14) 0.67518(9) 0.29589(5) 0.0379(4) Uani 1 1 d . U . . .
H17G H 0.5655 0.6521 0.2969 0.057 Uiso 1 1 calc R U . . .
H17H H 0.6342 0.7135 0.2746 0.057 Uiso 1 1 calc R U . . .
H17I H 0.6636 0.7002 0.3212 0.057 Uiso 1 1 calc R U . . .
N2 N 0.81292(8) 0.39165(6) 0.35294(3) 0.01789(18) Uani 1 1 d . U . . .
C21 C 0.79650(10) 0.37594(7) 0.39333(3) 0.0188(2) Uani 1 1 d . U . . .
C22 C 0.88185(10) 0.34599(7) 0.42013(4) 0.0212(2) Uani 1 1 d . U . . .
H22 H 0.9525 0.3370 0.4117 0.025 Uiso 1 1 calc R U . . .
C23 C 0.86549(11) 0.32896(8) 0.45900(4) 0.0234(2) Uani 1 1 d . U . . .
C24 C 0.76155(11) 0.34330(8) 0.47103(4) 0.0264(3) Uani 1 1 d . U . . .
H24 H 0.7495 0.3321 0.4975 0.032 Uiso 1 1 calc R U . . .
C25 C 0.67526(11) 0.37365(8) 0.44495(4) 0.0263(3) Uani 1 1 d . U . . .
C26 C 0.69337(10) 0.38958(7) 0.40606(4) 0.0222(2) Uani 1 1 d . U . . .
H26 H 0.6347 0.4100 0.3880 0.027 Uiso 1 1 calc R U . . .
C231 C 0.95916(12) 0.29553(9) 0.48697(4) 0.0300(3) Uani 1 1 d . U . . .
H23A H 0.9326 0.2838 0.5124 0.045 Uiso 1 1 calc R U . . .
H23B H 1.0200 0.3329 0.4911 0.045 Uiso 1 1 calc R U . . .
H23C H 0.9858 0.2482 0.4756 0.045 Uiso 1 1 calc R U . . .
C251 C 0.56249(13) 0.38805(11) 0.45792(5) 0.0388(4) Uani 1 1 d . U . . .
H25A H 0.5134 0.3446 0.4499 0.058 Uiso 1 1 calc R U . . .
H25B H 0.5310 0.4354 0.4455 0.058 Uiso 1 1 calc R U . . .
H25C H 0.5699 0.3935 0.4868 0.058 Uiso 1 1 calc R U . . .
C27 C 0.81004(12) 0.32138(7) 0.32696(4) 0.0258(3) Uani 1 1 d . U . . .
C271 C 0.78361(14) 0.34497(9) 0.28384(4) 0.0315(3) Uani 1 1 d . U . . .
H27A H 0.7152 0.3755 0.2805 0.047 Uiso 1 1 calc R U . . .
H27B H 0.7738 0.2988 0.2672 0.047 Uiso 1 1 calc R U . . .
H27C H 0.8448 0.3759 0.2760 0.047 Uiso 1 1 calc R U . . .
C272 C 0.92322(19) 0.28138(12) 0.33170(6) 0.0569(6) Uani 1 1 d . U . . .
H27D H 0.9808 0.3184 0.3267 0.085 Uiso 1 1 calc R U . . .
H27E H 0.9222 0.2388 0.3128 0.085 Uiso 1 1 calc R U . . .
H27F H 0.9392 0.2612 0.3587 0.085 Uiso 1 1 calc R U . . .
C273 C 0.7207(2) 0.26607(12) 0.33705(6) 0.0642(7) Uani 1 1 d . U . . .
H27G H 0.7374 0.2495 0.3646 0.096 Uiso 1 1 calc R U . . .
H27H H 0.7186 0.2211 0.3196 0.096 Uiso 1 1 calc R U . . .
H27I H 0.6485 0.2920 0.3334 0.096 Uiso 1 1 calc R U . . .
N3 N 0.93050(8) 0.53962(6) 0.38700(3) 0.01796(18) Uani 1 1 d D U . . .
C31 C 0.86582(10) 0.58979(7) 0.40871(4) 0.0214(2) Uani 1 1 d . U . . .
C32 C 0.85200(11) 0.66734(8) 0.39822(4) 0.0285(3) Uani 1 1 d . U . . .
H32 H 0.8866 0.6870 0.3767 0.034 Uiso 1 1 calc R U . . .
C33 C 0.78838(13) 0.71621(10) 0.41877(5) 0.0400(4) Uani 1 1 d . U . . .
C34 C 0.74124(14) 0.68704(12) 0.45074(5) 0.0466(5) Uani 1 1 d . U . . .
H34 H 0.6991 0.7203 0.4653 0.056 Uiso 1 1 calc R U . . .
C35 C 0.75403(13) 0.61050(12) 0.46199(5) 0.0405(4) Uani 1 1 d . U . . .
C36 C 0.81649(11) 0.56130(9) 0.44059(4) 0.0273(3) Uani 1 1 d . U . . .
H36 H 0.8251 0.5086 0.4478 0.033 Uiso 1 1 calc R U . . .
C331 C 0.76862(19) 0.79830(11) 0.40541(7) 0.0604(6) Uani 1 1 d . U . . .
H33A H 0.7168 0.7992 0.3810 0.091 Uiso 1 1 calc R U . . .
H33B H 0.8391 0.8217 0.4006 0.091 Uiso 1 1 calc R U . . .
H33C H 0.7370 0.8274 0.4260 0.091 Uiso 1 1 calc R U . . .
C351 C 0.70199(18) 0.57925(18) 0.49674(5) 0.0663(7) Uani 1 1 d . U . . .
H35A H 0.7570 0.5795 0.5203 0.099 Uiso 1 1 calc R U . . .
H35B H 0.6765 0.5264 0.4910 0.099 Uiso 1 1 calc R U . . .
H35C H 0.6387 0.6116 0.5014 0.099 Uiso 1 1 calc R U . . .
C37 C 1.05263(10) 0.54167(8) 0.40085(5) 0.0299(3) Uani 1 1 d D U . . .
C371 C 1.1074(7) 0.4686(4) 0.3885(3) 0.0238(12) Uani 0.559(7) 1 d D U P A 1
H37A H 1.0939 0.4632 0.3596 0.036 Uiso 0.559(7) 1 calc R U P A 1
H37B H 1.0762 0.4241 0.4009 0.036 Uiso 0.559(7) 1 calc R U P A 1
H37C H 1.1875 0.4712 0.3968 0.036 Uiso 0.559(7) 1 calc R U P A 1
C372 C 1.1036(2) 0.61739(18) 0.39569(14) 0.0379(9) Uani 0.559(7) 1 d D U P A 1
H37D H 1.0960 0.6305 0.3675 0.057 Uiso 0.559(7) 1 calc R U P A 1
H37E H 1.1825 0.6155 0.4061 0.057 Uiso 0.559(7) 1 calc R U P A 1
H37F H 1.0663 0.6565 0.4101 0.057 Uiso 0.559(7) 1 calc R U P A 1
C373 C 1.0641(3) 0.5260(2) 0.44911(8) 0.0291(7) Uani 0.559(7) 1 d D U P A 1
H37G H 1.1426 0.5273 0.4600 0.044 Uiso 0.559(7) 1 calc R U P A 1
H37H H 1.0327 0.4755 0.4541 0.044 Uiso 0.559(7) 1 calc R U P A 1
H37I H 1.0237 0.5661 0.4617 0.044 Uiso 0.559(7) 1 calc R U P A 1
C374 C 1.1104(10) 0.4741(7) 0.3845(4) 0.034(2) Uani 0.441(7) 1 d D U P A 2
H37J H 1.1797 0.4635 0.4015 0.051 Uiso 0.441(7) 1 calc R U P A 2
H37K H 1.1268 0.4862 0.3577 0.051 Uiso 0.441(7) 1 calc R U P A 2
H37L H 1.0621 0.4288 0.3837 0.051 Uiso 0.441(7) 1 calc R U P A 2
C375 C 1.0847(3) 0.5634(4) 0.43989(14) 0.0413(13) Uani 0.441(7) 1 d D U P A 2
H37M H 1.0559 0.6150 0.4444 0.062 Uiso 0.441(7) 1 calc R U P A 2
H37N H 1.1659 0.5640 0.4451 0.062 Uiso 0.441(7) 1 calc R U P A 2
H37O H 1.0549 0.5267 0.4577 0.062 Uiso 0.441(7) 1 calc R U P A 2
C376 C 1.1031(3) 0.6045(2) 0.37035(17) 0.0353(12) Uani 0.441(7) 1 d D U P A 2
H37P H 1.0714 0.6556 0.3740 0.053 Uiso 0.441(7) 1 calc R U P A 2
H37Q H 1.0833 0.5878 0.3429 0.053 Uiso 0.441(7) 1 calc R U P A 2
H37R H 1.1840 0.6070 0.3763 0.053 Uiso 0.441(7) 1 calc R U P A 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'
V V 0.3005 0.5294 '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_3
N4 V1 N2 106.58(5) .
N4 V1 N1 108.39(5) .
N2 V1 N1 112.55(4) .
N4 V1 N3 108.39(5) .
N2 V1 N3 110.23(4) .
N1 V1 N3 110.53(4) .
N4 P1 P1 102.50(4) 2_755
P1 N4 V1 171.20(8) .
C11 N1 C17 114.23(9) .
C11 N1 V1 115.22(7) .
C17 N1 V1 129.79(8) .
C12 C11 C16 118.73(11) .
C12 C11 N1 121.02(11) .
C16 C11 N1 120.25(11) .
C13 C12 C11 121.45(12) .
C13 C12 H12 119.3 .
C11 C12 H12 119.3 .
C12 C13 C14 118.54(13) .
C12 C13 C131 120.51(14) .
C14 C13 C131 120.95(13) .
C15 C14 C13 121.45(12) .
C15 C14 H14 119.3 .
C13 C14 H14 119.3 .
C14 C15 C16 118.98(12) .
C14 C15 C151 120.85(13) .
C16 C15 C151 120.18(13) .
C11 C16 C15 120.84(12) .
C11 C16 H16 119.6 .
C15 C16 H16 119.6 .
C13 C131 H13A 109.5 .
C13 C131 H13B 109.5 .
H13A C131 H13B 109.5 .
C13 C131 H13C 109.5 .
H13A C131 H13C 109.5 .
H13B C131 H13C 109.5 .
C15 C151 H15A 109.5 .
C15 C151 H15B 109.5 .
H15A C151 H15B 109.5 .
C15 C151 H15C 109.5 .
H15A C151 H15C 109.5 .
H15B C151 H15C 109.5 .
N1 C17 C171 109.94(10) .
N1 C17 C173 110.10(10) .
C171 C17 C173 108.48(12) .
N1 C17 C172 109.93(11) .
C171 C17 C172 109.18(11) .
C173 C17 C172 109.18(12) .
C17 C171 H17A 109.5 .
C17 C171 H17B 109.5 .
H17A C171 H17B 109.5 .
C17 C171 H17C 109.5 .
H17A C171 H17C 109.5 .
H17B C171 H17C 109.5 .
C17 C172 H17D 109.5 .
C17 C172 H17E 109.5 .
H17D C172 H17E 109.5 .
C17 C172 H17F 109.5 .
H17D C172 H17F 109.5 .
H17E C172 H17F 109.5 .
C17 C173 H17G 109.5 .
C17 C173 H17H 109.5 .
H17G C173 H17H 109.5 .
C17 C173 H17I 109.5 .
H17G C173 H17I 109.5 .
H17H C173 H17I 109.5 .
C21 N2 C27 114.32(10) .
C21 N2 V1 116.51(8) .
C27 N2 V1 128.58(8) .
C26 C21 C22 118.90(11) .
C26 C21 N2 119.94(11) .
C22 C21 N2 121.15(10) .
C23 C22 C21 121.32(11) .
C23 C22 H22 119.3 .
C21 C22 H22 119.3 .
C22 C23 C24 118.65(11) .
C22 C23 C231 119.84(12) .
C24 C23 C231 121.51(12) .
C25 C24 C23 121.16(12) .
C25 C24 H24 119.4 .
C23 C24 H24 119.4 .
C24 C25 C26 119.13(12) .
C24 C25 C251 121.00(12) .
C26 C25 C251 119.86(12) .
C21 C26 C25 120.83(12) .
C21 C26 H26 119.6 .
C25 C26 H26 119.6 .
C23 C231 H23A 109.5 .
C23 C231 H23B 109.5 .
H23A C231 H23B 109.5 .
C23 C231 H23C 109.5 .
H23A C231 H23C 109.5 .
H23B C231 H23C 109.5 .
C25 C251 H25A 109.5 .
C25 C251 H25B 109.5 .
H25A C251 H25B 109.5 .
C25 C251 H25C 109.5 .
H25A C251 H25C 109.5 .
H25B C251 H25C 109.5 .
N2 C27 C273 110.22(12) .
N2 C27 C271 109.64(11) .
C273 C27 C271 108.45(14) .
N2 C27 C272 110.47(12) .
C273 C27 C272 110.23(17) .
C271 C27 C272 107.77(13) .
C27 C271 H27A 109.5 .
C27 C271 H27B 109.5 .
H27A C271 H27B 109.5 .
C27 C271 H27C 109.5 .
H27A C271 H27C 109.5 .
H27B C271 H27C 109.5 .
C27 C272 H27D 109.5 .
C27 C272 H27E 109.5 .
H27D C272 H27E 109.5 .
C27 C272 H27F 109.5 .
H27D C272 H27F 109.5 .
H27E C272 H27F 109.5 .
C27 C273 H27G 109.5 .
C27 C273 H27H 109.5 .
H27G C273 H27H 109.5 .
C27 C273 H27I 109.5 .
H27G C273 H27I 109.5 .
H27H C273 H27I 109.5 .
C31 N3 C37 113.89(10) .
C31 N3 V1 115.92(7) .
C37 N3 V1 129.50(9) .
C36 C31 C32 119.45(12) .
C36 C31 N3 119.97(12) .
C32 C31 N3 120.59(12) .
C33 C32 C31 121.03(15) .
C33 C32 H32 119.5 .
C31 C32 H32 119.5 .
C34 C33 C32 118.65(16) .
C34 C33 C331 121.14(16) .
C32 C33 C331 120.18(19) .
C33 C34 C35 121.62(14) .
C33 C34 H34 119.2 .
C35 C34 H34 119.2 .
C34 C35 C36 119.29(16) .
C34 C35 C351 121.19(17) .
C36 C35 C351 119.51(19) .
C31 C36 C35 119.94(15) .
C31 C36 H36 120.0 .
C35 C36 H36 120.0 .
C33 C331 H33A 109.5 .
C33 C331 H33B 109.5 .
H33A C331 H33B 109.5 .
C33 C331 H33C 109.5 .
H33A C331 H33C 109.5 .
H33B C331 H33C 109.5 .
C35 C351 H35A 109.5 .
C35 C351 H35B 109.5 .
H35A C351 H35B 109.5 .
C35 C351 H35C 109.5 .
H35A C351 H35C 109.5 .
H35B C351 H35C 109.5 .
C375 C37 N3 117.2(2) .
C372 C37 N3 113.39(15) .
C375 C37 C374 118.4(6) .
N3 C37 C374 110.6(5) .
C372 C37 C371 120.6(4) .
N3 C37 C371 110.0(3) .
C372 C37 C373 106.2(2) .
N3 C37 C373 105.56(15) .
C371 C37 C373 98.8(4) .
C375 C37 C376 109.6(3) .
N3 C37 C376 104.05(16) .
C374 C37 C376 93.2(6) .
C37 C371 H37A 109.5 .
C37 C371 H37B 109.5 .
H37A C371 H37B 109.5 .
C37 C371 H37C 109.5 .
H37A C371 H37C 109.5 .
H37B C371 H37C 109.5 .
C37 C372 H37D 109.5 .
C37 C372 H37E 109.5 .
H37D C372 H37E 109.5 .
C37 C372 H37F 109.5 .
H37D C372 H37F 109.5 .
H37E C372 H37F 109.5 .
C37 C373 H37G 109.5 .
C37 C373 H37H 109.5 .
H37G C373 H37H 109.5 .
C37 C373 H37I 109.5 .
H37G C373 H37I 109.5 .
H37H C373 H37I 109.5 .
C37 C374 H37J 109.5 .
C37 C374 H37K 109.5 .
H37J C374 H37K 109.5 .
C37 C374 H37L 109.5 .
H37J C374 H37L 109.5 .
H37K C374 H37L 109.5 .
C37 C375 H37M 109.5 .
C37 C375 H37N 109.5 .
H37M C375 H37N 109.5 .
C37 C375 H37O 109.5 .
H37M C375 H37O 109.5 .
H37N C375 H37O 109.5 .
C37 C376 H37P 109.5 .
C37 C376 H37Q 109.5 .
H37P C376 H37Q 109.5 .
C37 C376 H37R 109.5 .
H37P C376 H37R 109.5 .
H37Q C376 H37R 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 N4 1.6933(10) .
V1 N2 1.8842(10) .
V1 N1 1.8881(10) .
V1 N3 1.8896(10) .
P1 N4 1.6530(10) .
P1 P1 2.0787(7) 2_755
N1 C11 1.4398(15) .
N1 C17 1.5060(15) .
C11 C12 1.3959(17) .
C11 C16 1.3970(17) .
C12 C13 1.3915(18) .
C12 H12 0.9500 .
C13 C14 1.395(2) .
C13 C131 1.508(2) .
C14 C15 1.389(2) .
C14 H14 0.9500 .
C15 C16 1.3972(17) .
C15 C151 1.509(2) .
C16 H16 0.9500 .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
C151 H15A 0.9800 .
C151 H15B 0.9800 .
C151 H15C 0.9800 .
C17 C171 1.5285(19) .
C17 C173 1.5310(19) .
C17 C172 1.532(2) .
C171 H17A 0.9800 .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
C172 H17D 0.9800 .
C172 H17E 0.9800 .
C172 H17F 0.9800 .
C173 H17G 0.9800 .
C173 H17H 0.9800 .
C173 H17I 0.9800 .
N2 C21 1.4396(15) .
N2 C27 1.5054(16) .
C21 C26 1.3942(16) .
C21 C22 1.3952(17) .
C22 C23 1.3939(17) .
C22 H22 0.9500 .
C23 C24 1.3957(18) .
C23 C231 1.5075(18) .
C24 C25 1.3916(18) .
C24 H24 0.9500 .
C25 C26 1.3966(17) .
C25 C251 1.5098(18) .
C26 H26 0.9500 .
C231 H23A 0.9800 .
C231 H23B 0.9800 .
C231 H23C 0.9800 .
C251 H25A 0.9800 .
C251 H25B 0.9800 .
C251 H25C 0.9800 .
C27 C273 1.520(2) .
C27 C271 1.5205(19) .
C27 C272 1.531(2) .
C271 H27A 0.9800 .
C271 H27B 0.9800 .
C271 H27C 0.9800 .
C272 H27D 0.9800 .
C272 H27E 0.9800 .
C272 H27F 0.9800 .
C273 H27G 0.9800 .
C273 H27H 0.9800 .
C273 H27I 0.9800 .
N3 C31 1.4367(15) .
N3 C37 1.5005(16) .
C31 C36 1.3929(19) .
C31 C32 1.3984(19) .
C32 C33 1.392(2) .
C32 H32 0.9500 .
C33 C34 1.386(3) .
C33 C331 1.507(3) .
C34 C35 1.387(3) .
C34 H34 0.9500 .
C35 C36 1.404(2) .
C35 C351 1.509(3) .
C36 H36 0.9500 .
C331 H33A 0.9800 .
C331 H33B 0.9800 .
C331 H33C 0.9800 .
C351 H35A 0.9800 .
C351 H35B 0.9800 .
C351 H35C 0.9800 .
C37 C375 1.391(4) .
C37 C372 1.473(3) .
C37 C374 1.507(7) .
C37 C371 1.517(5) .
C37 C373 1.655(3) .
C37 C376 1.674(4) .
C371 H37A 0.9800 .
C371 H37B 0.9800 .
C371 H37C 0.9800 .
C372 H37D 0.9800 .
C372 H37E 0.9800 .
C372 H37F 0.9800 .
C373 H37G 0.9800 .
C373 H37H 0.9800 .
C373 H37I 0.9800 .
C374 H37J 0.9800 .
C374 H37K 0.9800 .
C374 H37L 0.9800 .
C375 H37M 0.9800 .
C375 H37N 0.9800 .
C375 H37O 0.9800 .
C376 H37P 0.9800 .
C376 H37Q 0.9800 .
C376 H37R 0.9800 .
