#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/83/4068392.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_4068392
loop_
_publ_author_name
'Kilgore, Uriah J.'
'Sengelaub, Caitlin A.'
'Fan, Hongjun'
'Tomaszewski, John'
'Karty, Jonathan A.'
'Baik, Mu-Hyun'
'Mindiola, Daniel J.'
_publ_section_title
;
 A Transient Vanadium(III) Neopentylidene Complex. Redox Chemistry and
 Reactivity of the VCHtBu Functionality
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              843
_journal_paper_doi               10.1021/om800800g
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C72 H118 N6 P4 V2, C6 H14'
_chemical_formula_sum            'C78 H132 N6 P4 V2'
_chemical_formula_weight         1379.66
_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                 121.9970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.613(2)
_cell_length_b                   14.9540(11)
_cell_length_c                   21.963(3)
_cell_measurement_reflns_used    9045
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.8
_cell_volume                     7969.8(14)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker SMART APEXII'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'0.30 degree frames measured for 30 seconds each'
_diffrn_measurement_device       'APEX II Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48069
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+15.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                6700
_reflns_number_total             8179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800800g_si_002.cif
_cod_data_source_block           07135
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        7969.9(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068392
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
V1 V 0.101115(15) 0.48336(3) 0.31596(2) 0.02405(12) Uani 1 1 d .
P1 P 0.11416(2) 0.33704(4) 0.27195(3) 0.02805(15) Uani 1 1 d .
P2 P 0.10908(2) 0.58169(4) 0.41116(3) 0.02259(14) Uani 1 1 d .
N1 N 0.14294(8) 0.40496(13) 0.40801(10) 0.0273(4) Uani 1 1 d .
N2 N 0.02514(8) 0.48581(13) 0.26579(10) 0.0274(4) Uani 1 1 d .
N3 N 0.13898(8) 0.54691(14) 0.29218(11) 0.0302(4) Uani 1 1 d .
C1 C 0.18050(11) 0.3094(2) 0.27956(16) 0.0436(7) Uani 1 1 d .
H1 H 0.1764 0.2467 0.2615 0.052 Uiso 1 1 calc R
C2 C 0.18859(13) 0.3677(2) 0.22833(18) 0.0499(7) Uani 1 1 d .
H2A H 0.2223 0.3493 0.2304 0.075 Uiso 1 1 calc R
H2B H 0.1917 0.4305 0.2426 0.075 Uiso 1 1 calc R
H2C H 0.1569 0.3604 0.1792 0.075 Uiso 1 1 calc R
C3 C 0.22924(13) 0.3079(3) 0.35598(19) 0.0587(9) Uani 1 1 d .
H3A H 0.2629 0.2952 0.3561 0.088 Uiso 1 1 calc R
H3B H 0.2237 0.2613 0.3830 0.088 Uiso 1 1 calc R
H3C H 0.2327 0.3662 0.3784 0.088 Uiso 1 1 calc R
C4 C 0.06207(11) 0.29633(19) 0.18016(14) 0.0367(6) Uani 1 1 d .
H4 H 0.0549 0.3478 0.1472 0.044 Uiso 1 1 calc R
C5 C 0.00754(10) 0.27841(19) 0.17514(15) 0.0384(6) Uani 1 1 d .
H5A H -0.0216 0.2690 0.1248 0.058 Uiso 1 1 calc R
H5B H -0.0018 0.3298 0.1943 0.058 Uiso 1 1 calc R
H5C H 0.0111 0.2249 0.2031 0.058 Uiso 1 1 calc R
C6 C 0.07682(13) 0.2179(2) 0.14926(18) 0.0511(8) Uani 1 1 d .
H6A H 0.0464 0.2063 0.1000 0.077 Uiso 1 1 calc R
H6B H 0.0834 0.1646 0.1787 0.077 Uiso 1 1 calc R
H6C H 0.1102 0.2322 0.1491 0.077 Uiso 1 1 calc R
C7 C 0.11700(9) 0.26610(16) 0.34055(14) 0.0299(5) Uani 1 1 d .
C8 C 0.10609(10) 0.17450(17) 0.33537(16) 0.0351(6) Uani 1 1 d .
H8 H 0.0946 0.1449 0.2913 0.042 Uiso 1 1 calc R
C9 C 0.11153(11) 0.12532(17) 0.39232(17) 0.0404(6) Uani 1 1 d .
C10 C 0.10038(14) 0.02597(19) 0.3857(2) 0.0534(8) Uani 1 1 d .
H10A H 0.0728 0.0112 0.3356 0.080 Uiso 1 1 calc R
H10B H 0.0865 0.0088 0.4163 0.080 Uiso 1 1 calc R
H10C H 0.1346 -0.0065 0.4008 0.080 Uiso 1 1 calc R
C11 C 0.12850(11) 0.17104(18) 0.45554(16) 0.0395(6) Uani 1 1 d .
H11 H 0.1325 0.1389 0.4954 0.047 Uiso 1 1 calc R
C12 C 0.13976(10) 0.26160(17) 0.46292(14) 0.0346(6) Uani 1 1 d .
H12 H 0.1512 0.2902 0.5073 0.042 Uiso 1 1 calc R
C13 C 0.13449(9) 0.31197(16) 0.40535(13) 0.0287(5) Uani 1 1 d .
C14 C 0.17964(9) 0.44477(16) 0.47508(12) 0.0270(5) Uani 1 1 d .
C15 C 0.22817(10) 0.40317(18) 0.52911(13) 0.0330(5) Uani 1 1 d .
H15 H 0.2367 0.3442 0.5220 0.040 Uiso 1 1 calc R
C16 C 0.26361(10) 0.4475(2) 0.59256(14) 0.0370(6) Uani 1 1 d .
H16 H 0.2959 0.4176 0.6284 0.044 Uiso 1 1 calc R
C17 C 0.25369(10) 0.53413(19) 0.60586(13) 0.0338(6) Uani 1 1 d .
C18 C 0.29379(11) 0.5816(2) 0.67513(14) 0.0440(7) Uani 1 1 d .
H18A H 0.2820 0.6438 0.6725 0.066 Uiso 1 1 calc R
H18B H 0.3307 0.5804 0.6824 0.066 Uiso 1 1 calc R
H18C H 0.2947 0.5515 0.7153 0.066 Uiso 1 1 calc R
C19 C 0.20624(10) 0.57594(17) 0.55211(12) 0.0299(5) Uani 1 1 d .
H19 H 0.1983 0.6352 0.5595 0.036 Uiso 1 1 calc R
C20 C 0.16986(9) 0.53284(16) 0.48744(12) 0.0251(5) Uani 1 1 d .
C21 C 0.12024(10) 0.70387(16) 0.41619(13) 0.0284(5) Uani 1 1 d .
H21 H 0.1270 0.7248 0.4635 0.034 Uiso 1 1 calc R
C22 C 0.17013(11) 0.72999(17) 0.41232(14) 0.0348(6) Uani 1 1 d .
H22A H 0.1740 0.7952 0.4149 0.052 Uiso 1 1 calc R
H22B H 0.1650 0.7087 0.3670 0.052 Uiso 1 1 calc R
H22C H 0.2034 0.7029 0.4526 0.052 Uiso 1 1 calc R
C23 C 0.06777(11) 0.75027(18) 0.35686(16) 0.0403(6) Uani 1 1 d .
H23A H 0.0744 0.8147 0.3581 0.060 Uiso 1 1 calc R
H23B H 0.0375 0.7394 0.3646 0.060 Uiso 1 1 calc R
H23C H 0.0579 0.7263 0.3100 0.060 Uiso 1 1 calc R
C24 C 0.05473(10) 0.56972(16) 0.43228(13) 0.0287(5) Uani 1 1 d .
H24 H 0.0194 0.5908 0.3894 0.034 Uiso 1 1 calc R
C25 C 0.06447(12) 0.62481(19) 0.49648(15) 0.0406(6) Uani 1 1 d .
H25A H 0.0352 0.6124 0.5058 0.061 Uiso 1 1 calc R
H25B H 0.0643 0.6886 0.4860 0.061 Uiso 1 1 calc R
H25C H 0.1002 0.6088 0.5388 0.061 Uiso 1 1 calc R
C26 C 0.04752(11) 0.47048(18) 0.44307(15) 0.0359(6) Uani 1 1 d .
H26A H 0.0166 0.4635 0.4499 0.054 Uiso 1 1 calc R
H26B H 0.0813 0.4480 0.4855 0.054 Uiso 1 1 calc R
H26C H 0.0401 0.4365 0.4007 0.054 Uiso 1 1 calc R
C27 C 0.16429(11) 0.59839(18) 0.26544(14) 0.0355(6) Uani 1 1 d .
C28 C 0.12404(13) 0.6389(2) 0.19025(15) 0.0459(7) Uani 1 1 d .
C29 C 0.08143(13) 0.6976(2) 0.19445(17) 0.0499(7) Uani 1 1 d .
H29A H 0.0539 0.7194 0.1464 0.075 Uiso 1 1 calc R
H29B H 0.1002 0.7486 0.2263 0.075 Uiso 1 1 calc R
H29C H 0.0631 0.6621 0.2134 0.075 Uiso 1 1 calc R
C30 C 0.09326(13) 0.5631(2) 0.13768(15) 0.0500(7) Uani 1 1 d .
H30A H 0.0642 0.5879 0.0916 0.075 Uiso 1 1 calc R
H30B H 0.0767 0.5240 0.1570 0.075 Uiso 1 1 calc R
H30C H 0.1190 0.5284 0.1305 0.075 Uiso 1 1 calc R
C31 C 0.15052(15) 0.6973(3) 0.1593(2) 0.0673(11) Uani 1 1 d .
H31A H 0.1218 0.7210 0.1126 0.101 Uiso 1 1 calc R
H31B H 0.1765 0.6614 0.1534 0.101 Uiso 1 1 calc R
H31C H 0.1702 0.7471 0.1921 0.101 Uiso 1 1 calc R
C32 C 0.21872(12) 0.6165(2) 0.29748(15) 0.0424(6) Uani 1 1 d .
H32 H 0.2265 0.6542 0.2691 0.051 Uiso 1 1 calc R
C33 C 0.26999(11) 0.59073(19) 0.36776(15) 0.0391(6) Uani 1 1 d .
C34 C 0.30568(13) 0.5317(2) 0.3510(2) 0.0587(9) Uani 1 1 d .
H34A H 0.3112 0.5618 0.3156 0.088 Uiso 1 1 calc R
H34B H 0.2872 0.4743 0.3316 0.088 Uiso 1 1 calc R
H34C H 0.3415 0.5214 0.3952 0.088 Uiso 1 1 calc R
C35 C 0.30146(14) 0.6755(2) 0.40405(19) 0.0565(8) Uani 1 1 d .
H35A H 0.3056 0.7113 0.3698 0.085 Uiso 1 1 calc R
H35B H 0.3379 0.6600 0.4452 0.085 Uiso 1 1 calc R
H35C H 0.2812 0.7101 0.4206 0.085 Uiso 1 1 calc R
C36 C 0.25877(13) 0.5411(2) 0.42065(17) 0.0477(7) Uani 1 1 d .
H36A H 0.2393 0.5811 0.4352 0.072 Uiso 1 1 calc R
H36B H 0.2938 0.5228 0.4631 0.072 Uiso 1 1 calc R
H36C H 0.2361 0.4882 0.3971 0.072 Uiso 1 1 calc R
C1S C 0.0125(2) 0.0087(4) 0.0382(3) 0.1112(19) Uani 1 1 d DU
H1S1 H -0.0116 0.0508 0.0442 0.133 Uiso 1 1 calc R
H1S2 H 0.0483 0.0389 0.0564 0.133 Uiso 1 1 calc R
C2S C 0.0218(3) -0.0709(5) 0.0834(4) 0.138(2) Uani 1 1 d DU
H2S1 H 0.0459 -0.1135 0.0781 0.166 Uiso 1 1 calc R
H2S2 H -0.0139 -0.1010 0.0664 0.166 Uiso 1 1 calc R
C3S C 0.0483(3) -0.0468(5) 0.1621(4) 0.150(3) Uani 1 1 d DU
H3S1 H 0.0847 -0.0206 0.1799 0.225 Uiso 1 1 calc R
H3S2 H 0.0522 -0.1008 0.1897 0.225 Uiso 1 1 calc R
H3S3 H 0.0250 -0.0035 0.1674 0.225 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'
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_1
N3 V1 N2 122.75(10) .
N3 V1 N1 118.46(9) .
N2 V1 N1 118.72(8) .
N3 V1 P2 97.94(7) .
N2 V1 P2 92.57(6) .
N1 V1 P2 76.40(6) .
N3 V1 P1 96.86(7) .
N2 V1 P1 99.01(6) .
N1 V1 P1 75.86(6) .
P2 V1 P1 152.19(3) .
C7 P1 C1 101.61(12) .
C7 P1 C4 111.51(12) .
C1 P1 C4 102.57(13) .
C7 P1 V1 98.12(8) .
C1 P1 V1 120.93(10) .
C4 P1 V1 120.45(9) .
C20 P2 C21 107.03(11) .
C20 P2 C24 104.58(11) .
C21 P2 C24 102.82(11) .
C20 P2 V1 98.97(8) .
C21 P2 V1 125.15(8) .
C24 P2 V1 116.24(8) .
C13 N1 C14 118.50(19) .
C13 N1 V1 121.24(15) .
C14 N1 V1 120.24(15) .
N2 N2 V1 178.0(2) 2
C27 N3 V1 173.63(19) .
C3 C1 C2 114.4(3) .
C3 C1 P1 113.6(2) .
C2 C1 P1 110.5(2) .
C3 C1 H1 105.8 .
C2 C1 H1 105.8 .
P1 C1 H1 105.8 .
C1 C2 H2A 109.5 .
C1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
C1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C1 C3 H3A 109.5 .
C1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C6 C4 C5 110.3(2) .
C6 C4 P1 118.8(2) .
C5 C4 P1 109.64(18) .
C6 C4 H4 105.7 .
C5 C4 H4 105.7 .
P1 C4 H4 105.7 .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C6 H6A 109.5 .
C4 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C4 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C8 C7 C13 120.2(2) .
C8 C7 P1 126.7(2) .
C13 C7 P1 112.98(18) .
C9 C8 C7 122.2(3) .
C9 C8 H8 118.9 .
C7 C8 H8 118.9 .
C11 C9 C8 117.0(2) .
C11 C9 C10 121.8(3) .
C8 C9 C10 121.1(3) .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 C9 122.5(3) .
C12 C11 H11 118.7 .
C9 C11 H11 118.7 .
C11 C12 C13 120.7(3) .
C11 C12 H12 119.6 .
C13 C12 H12 119.6 .
N1 C13 C12 123.8(2) .
N1 C13 C7 118.9(2) .
C12 C13 C7 117.2(2) .
C20 C14 C15 117.5(2) .
C20 C14 N1 119.0(2) .
C15 C14 N1 123.4(2) .
C16 C15 C14 120.5(2) .
C16 C15 H15 119.8 .
C14 C15 H15 119.8 .
C15 C16 C17 122.4(2) .
C15 C16 H16 118.8 .
C17 C16 H16 118.8 .
C19 C17 C16 117.2(2) .
C19 C17 C18 121.5(3) .
C16 C17 C18 121.3(2) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 C20 121.5(2) .
C17 C19 H19 119.2 .
C20 C19 H19 119.2 .
C19 C20 C14 120.8(2) .
C19 C20 P2 126.01(19) .
C14 C20 P2 113.09(17) .
C22 C21 C23 111.1(2) .
C22 C21 P2 112.77(17) .
C23 C21 P2 109.62(17) .
C22 C21 H21 107.7 .
C23 C21 H21 107.7 .
P2 C21 H21 107.7 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C25 C24 C26 110.7(2) .
C25 C24 P2 114.38(18) .
C26 C24 P2 109.37(17) .
C25 C24 H24 107.4 .
C26 C24 H24 107.4 .
P2 C24 H24 107.4 .
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 .
C32 C27 N3 127.4(3) .
C32 C27 C28 118.5(2) .
N3 C27 C28 114.1(2) .
C30 C28 C31 108.2(3) .
C30 C28 C29 108.1(3) .
C31 C28 C29 107.1(3) .
C30 C28 C27 108.8(2) .
C31 C28 C27 115.6(3) .
C29 C28 C27 108.8(2) .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C28 C31 H31A 109.5 .
C28 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C28 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C27 C32 C33 135.0(3) .
C27 C32 H32 112.5 .
C33 C32 H32 112.5 .
C32 C33 C35 108.0(3) .
C32 C33 C34 108.1(2) .
C35 C33 C34 108.8(3) .
C32 C33 C36 114.4(2) .
C35 C33 C36 107.9(2) .
C34 C33 C36 109.5(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 .
C33 C35 H35A 109.5 .
C33 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C33 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C33 C36 H36A 109.5 .
C33 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C33 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C1S C1S C2S 115.6(6) 5
C1S C1S H1S1 108.4 5
C2S C1S H1S1 108.4 .
C1S C1S H1S2 108.4 5
C2S C1S H1S2 108.4 .
H1S1 C1S H1S2 107.5 .
C1S C2S C3S 112.0(6) .
C1S C2S H2S1 109.2 .
C3S C2S H2S1 109.2 .
C1S C2S H2S2 109.2 .
C3S C2S H2S2 109.2 .
H2S1 C2S H2S2 107.9 .
C2S C3S H3S1 109.5 .
C2S C3S H3S2 109.5 .
H3S1 C3S H3S2 109.5 .
C2S C3S H3S3 109.5 .
H3S1 C3S H3S3 109.5 .
H3S2 C3S H3S3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 N3 1.717(2) .
V1 N2 1.845(2) .
V1 N1 2.081(2) .
V1 P2 2.4661(7) .
V1 P1 2.4987(7) .
P1 C7 1.809(3) .
P1 C1 1.862(3) .
P1 C4 1.863(3) .
P2 C20 1.810(2) .
P2 C21 1.848(2) .
P2 C24 1.852(2) .
N1 C13 1.407(3) .
N1 C14 1.410(3) .
N2 N2 1.222(4) 2
N3 C27 1.383(3) .
C1 C3 1.511(4) .
C1 C2 1.535(4) .
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C6 1.523(4) .
C4 C5 1.528(3) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.396(3) .
C7 C13 1.411(4) .
C8 C9 1.387(4) .
C8 H8 0.9500 .
C9 C11 1.385(4) .
C9 C10 1.510(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.382(4) .
C11 H11 0.9500 .
C12 C13 1.410(4) .
C12 H12 0.9500 .
C14 C20 1.402(3) .
C14 C15 1.406(3) .
C15 C16 1.383(4) .
C15 H15 0.9500 .
C16 C17 1.390(4) .
C16 H16 0.9500 .
C17 C19 1.389(3) .
C17 C18 1.512(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.396(3) .
C19 H19 0.9500 .
C21 C22 1.525(3) .
C21 C23 1.536(4) .
C21 H21 1.0000 .
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 C25 1.526(4) .
C24 C26 1.534(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 C32 1.353(4) .
C27 C28 1.551(4) .
C28 C30 1.522(4) .
C28 C31 1.532(4) .
C28 C29 1.545(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.511(4) .
C32 H32 0.9500 .
C33 C35 1.514(4) .
C33 C34 1.534(4) .
C33 C36 1.549(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C1S C1S 1.459(10) 5
C1S C2S 1.481(7) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.518(9) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
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
N3 V1 P1 C7 144.86(10) . .
N2 V1 P1 C7 -90.34(10) . .
N1 V1 P1 C7 27.17(9) . .
P2 V1 P1 C7 23.12(10) . .
N3 V1 P1 C1 36.05(13) . .
N2 V1 P1 C1 160.85(13) . .
N1 V1 P1 C1 -81.64(13) . .
P2 V1 P1 C1 -85.69(13) . .
N3 V1 P1 C4 -94.24(12) . .
N2 V1 P1 C4 30.57(12) . .
N1 V1 P1 C4 148.07(12) . .
P2 V1 P1 C4 144.03(11) . .
N3 V1 P2 C20 -91.85(10) . .
N2 V1 P2 C20 144.57(10) . .
N1 V1 P2 C20 25.62(9) . .
P1 V1 P2 C20 29.65(10) . .
N3 V1 P2 C21 26.42(12) . .
N2 V1 P2 C21 -97.15(12) . .
N1 V1 P2 C21 143.90(11) . .
P1 V1 P2 C21 147.93(10) . .
N3 V1 P2 C24 156.93(11) . .
N2 V1 P2 C24 33.35(11) . .
N1 V1 P2 C24 -85.60(10) . .
P1 V1 P2 C24 -81.57(10) . .
N3 V1 N1 C13 -122.98(18) . .
N2 V1 N1 C13 59.9(2) . .
P2 V1 N1 C13 145.28(18) . .
P1 V1 N1 C13 -32.78(16) . .
N3 V1 N1 C14 58.51(19) . .
N2 V1 N1 C14 -118.65(17) . .
P2 V1 N1 C14 -33.24(16) . .
P1 V1 N1 C14 148.70(17) . .
N3 V1 N2 N2 -172(5) . 2
N1 V1 N2 N2 5(5) . 2
P2 V1 N2 N2 -71(5) . 2
P1 V1 N2 N2 84(5) . 2
N2 V1 N3 C27 -23.0(18) . .
N1 V1 N3 C27 160.0(17) . .
P2 V1 N3 C27 -121.3(17) . .
P1 V1 N3 C27 82.4(17) . .
C7 P1 C1 C3 -46.1(3) . .
C4 P1 C1 C3 -161.6(2) . .
V1 P1 C1 C3 60.8(3) . .
C7 P1 C1 C2 -176.3(2) . .
C4 P1 C1 C2 68.2(2) . .
V1 P1 C1 C2 -69.4(2) . .
C7 P1 C4 C6 -78.8(2) . .
C1 P1 C4 C6 29.2(3) . .
V1 P1 C4 C6 167.11(19) . .
C7 P1 C4 C5 49.2(2) . .
C1 P1 C4 C5 157.2(2) . .
V1 P1 C4 C5 -64.9(2) . .
C1 P1 C7 C8 -78.4(2) . .
C4 P1 C7 C8 30.2(2) . .
V1 P1 C7 C8 157.6(2) . .
C1 P1 C7 C13 98.87(19) . .
C4 P1 C7 C13 -152.48(17) . .
V1 P1 C7 C13 -25.14(17) . .
C13 C7 C8 C9 0.3(4) . .
P1 C7 C8 C9 177.44(19) . .
C7 C8 C9 C11 -0.1(4) . .
C7 C8 C9 C10 -179.0(2) . .
C8 C9 C11 C12 0.0(4) . .
C10 C9 C11 C12 178.9(3) . .
C9 C11 C12 C13 -0.2(4) . .
C14 N1 C13 C12 28.2(3) . .
V1 N1 C13 C12 -150.31(19) . .
C14 N1 C13 C7 -155.1(2) . .
V1 N1 C13 C7 26.3(3) . .
C11 C12 C13 N1 177.1(2) . .
C11 C12 C13 C7 0.4(4) . .
C8 C7 C13 N1 -177.4(2) . .
P1 C7 C13 N1 5.2(3) . .
C8 C7 C13 C12 -0.5(3) . .
P1 C7 C13 C12 -177.98(17) . .
C13 N1 C14 C20 -148.8(2) . .
V1 N1 C14 C20 29.8(3) . .
C13 N1 C14 C15 36.0(3) . .
V1 N1 C14 C15 -145.5(2) . .
C20 C14 C15 C16 1.9(4) . .
N1 C14 C15 C16 177.2(2) . .
C14 C15 C16 C17 -0.6(4) . .
C15 C16 C17 C19 -0.4(4) . .
C15 C16 C17 C18 -178.7(2) . .
C16 C17 C19 C20 0.2(4) . .
C18 C17 C19 C20 178.4(2) . .
C17 C19 C20 C14 1.1(4) . .
C17 C19 C20 P2 -175.99(19) . .
C15 C14 C20 C19 -2.1(3) . .
N1 C14 C20 C19 -177.7(2) . .
C15 C14 C20 P2 175.36(18) . .
N1 C14 C20 P2 -0.2(3) . .
C21 P2 C20 C19 24.9(2) . .
C24 P2 C20 C19 -83.7(2) . .
V1 P2 C20 C19 156.07(19) . .
C21 P2 C20 C14 -152.38(17) . .
C24 P2 C20 C14 98.99(18) . .
V1 P2 C20 C14 -21.24(17) . .
C20 P2 C21 C22 61.0(2) . .
C24 P2 C21 C22 170.89(18) . .
V1 P2 C21 C22 -53.5(2) . .
C20 P2 C21 C23 -174.65(17) . .
C24 P2 C21 C23 -64.80(19) . .
V1 P2 C21 C23 70.82(19) . .
C20 P2 C24 C25 66.1(2) . .
C21 P2 C24 C25 -45.6(2) . .
V1 P2 C24 C25 174.06(16) . .
C20 P2 C24 C26 -58.66(19) . .
C21 P2 C24 C26 -170.34(17) . .
V1 P2 C24 C26 49.28(19) . .
V1 N3 C27 C32 -167.7(16) . .
V1 N3 C27 C28 12.5(18) . .
C32 C27 C28 C30 121.4(3) . .
N3 C27 C28 C30 -58.9(3) . .
C32 C27 C28 C31 -0.5(4) . .
N3 C27 C28 C31 179.2(3) . .
C32 C27 C28 C29 -121.0(3) . .
N3 C27 C28 C29 58.7(3) . .
N3 C27 C32 C33 0.8(5) . .
C28 C27 C32 C33 -179.4(3) . .
C27 C32 C33 C35 -128.8(4) . .
C27 C32 C33 C34 113.6(4) . .
C27 C32 C33 C36 -8.6(5) . .
C1S C1S C2S C3S 179.5(7) 5 .
