#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:11:14 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572996.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_1572996
loop_
_publ_author_name
'Jafari, Mehrafshan G.'
'Russell, John B.'
'Myung, Hwan'
'Kwon, Seongyeon'
'Carroll, Patrick J.'
'Gau, Michael R.'
'Baik, Mu-Hyun'
'Mindiola, Daniel J.'
_publ_section_title
;
 Pnictogen-based vanadacyclobutadiene complexes.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              19752
_journal_page_last               19763
_journal_paper_doi               10.1039/d4sc05884d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C45 H64 N2 P V'
_chemical_formula_sum            'C45 H64 N2 P V'
_chemical_formula_weight         714.89
_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     dual
_audit_creation_date             2020-04-24
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r6015)
;
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.771(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.668(3)
_cell_length_b                   10.2592(10)
_cell_length_c                   20.923(2)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.27
_cell_volume                     8081.7(13)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            100472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         1.948
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plank
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+11.9316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                7093
_reflns_number_total             9295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05884d2.cif
_cod_data_source_block           9404_complex3
_cod_depositor_comments
'Adding full bibliography for 1572995--1572996.cif.'
_cod_database_code               1572996
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.951
_olex2_submission_special_instructions 'No special instructions were received'
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 0.12386(2) 0.20018(3) 0.34502(2) 0.01688(9) Uani 1 1 d . . . . .
P1 P 0.11889(2) 0.42834(5) 0.32496(3) 0.02179(12) Uani 1 1 d . . . . .
N1 N 0.09516(4) 0.09222(16) 0.39546(8) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.15620(4) 0.07877(15) 0.31044(8) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.12006(6) 0.0353(2) 0.43848(10) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.15437(5) 0.0072(2) 0.42198(10) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.169246 -0.018655 0.457216 0.027 Uiso 1 1 calc R . . . .
C3 C 0.17248(5) 0.00908(19) 0.36115(10) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.05765(5) 0.0751(2) 0.40454(10) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.03737(5) 0.1738(2) 0.43205(10) 0.0257(4) Uani 1 1 d . . . . .
C6 C 0.00079(6) 0.1521(2) 0.43877(11) 0.0326(5) Uani 1 1 d . . . . .
H6 H -0.013222 0.217936 0.457624 0.039 Uiso 1 1 calc R . . . .
C7 C -0.01507(6) 0.0389(3) 0.41888(11) 0.0368(6) Uani 1 1 d . . . . .
H7 H -0.039847 0.026570 0.423624 0.044 Uiso 1 1 calc R . . . .
C8 C 0.00503(6) -0.0571(3) 0.39196(13) 0.0414(6) Uani 1 1 d . . . . .
H8 H -0.006098 -0.135739 0.378095 0.050 Uiso 1 1 calc R . . . .
C9 C 0.04152(6) -0.0414(2) 0.38456(12) 0.0362(6) Uani 1 1 d . . . . .
C10 C 0.05304(6) 0.3012(2) 0.45555(13) 0.0387(6) Uani 1 1 d . . . . .
H10 H 0.079057 0.299492 0.447457 0.046 Uiso 1 1 calc R . . . .
C11 C 0.04861(8) 0.3193(3) 0.52792(15) 0.0524(8) Uani 1 1 d . . . . .
H11A H 0.023289 0.324807 0.537010 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.060527 0.399794 0.541918 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.059204 0.244976 0.550895 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.03698(9) 0.4162(3) 0.4191(2) 0.0718(11) Uani 1 1 d . . . . .
H12a H 0.040524 0.404674 0.373239 0.108 Uiso 1 1 calc GR . . . .
H12b H 0.048570 0.496902 0.433649 0.108 Uiso 1 1 calc GR . . . .
H12c H 0.011497 0.421198 0.426908 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.06283(8) -0.1533(3) 0.35790(19) 0.0660(11) Uani 1 1 d . . . . .
H13 H 0.085789 -0.116746 0.343162 0.079 Uiso 1 1 calc R . . . .
C14 C 0.04420(12) -0.2167(4) 0.3007(2) 0.110(2) Uani 1 1 d . . . . .
H14a H 0.023268 -0.264202 0.314844 0.164 Uiso 1 1 calc GR . . . .
H14b H 0.060476 -0.277528 0.280520 0.164 Uiso 1 1 calc GR . . . .
H14c H 0.036790 -0.149404 0.269883 0.164 Uiso 1 1 calc GR . . . .
C15 C 0.07165(11) -0.2528(3) 0.4106(3) 0.0993(17) Uani 1 1 d . . . . .
H15a H 0.086206 -0.211069 0.444442 0.149 Uiso 1 1 calc GR . . . .
H15b H 0.084798 -0.325816 0.392613 0.149 Uiso 1 1 calc GR . . . .
H15c H 0.049587 -0.285059 0.428551 0.149 Uiso 1 1 calc GR . . . .
C16 C 0.10943(7) 0.0144(3) 0.50560(12) 0.0411(6) Uani 1 1 d . . . . .
H16a H 0.105266 0.098929 0.525901 0.062 Uiso 1 1 calc GR . . . .
H16b H 0.128408 -0.031845 0.529280 0.062 Uiso 1 1 calc GR . . . .
H16c H 0.087594 -0.037492 0.505827 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.20448(6) -0.0534(2) 0.35652(11) 0.0333(5) Uani 1 1 d . . . . .
H17a H 0.216756 -0.050803 0.317562 0.040 Uiso 1 1 calc R . . . .
H17b H 0.214364 -0.099250 0.392274 0.040 Uiso 1 1 calc R . . . .
C18 C 0.17056(5) 0.06801(18) 0.24790(9) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.19698(5) 0.15637(19) 0.22864(10) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.21025(5) 0.1436(2) 0.16732(10) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.227931 0.202604 0.153704 0.031 Uiso 1 1 calc R . . . .
C21 C 0.19823(5) 0.0475(2) 0.12627(10) 0.0289(5) Uani 1 1 d . . . . .
H21 H 0.207553 0.040623 0.084733 0.035 Uiso 1 1 calc R . . . .
C22 C 0.17251(6) -0.0391(2) 0.14558(10) 0.0281(5) Uani 1 1 d . . . . .
H22 H 0.164507 -0.105707 0.117074 0.034 Uiso 1 1 calc R . . . .
C23 C 0.15815(5) -0.0306(2) 0.20597(10) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.12978(6) -0.1279(2) 0.22533(11) 0.0329(5) Uani 1 1 d . . . . .
H24 H 0.116064 -0.087922 0.260474 0.040 Uiso 1 1 calc R . . . .
C25 C 0.10361(7) -0.1607(3) 0.17024(13) 0.0413(6) Uani 1 1 d . . . . .
H25a H 0.094598 -0.079821 0.150805 0.062 Uiso 1 1 calc GR . . . .
H25b H 0.083743 -0.211074 0.186627 0.062 Uiso 1 1 calc GR . . . .
H25c H 0.115722 -0.212157 0.138023 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.14676(9) -0.2516(3) 0.25079(17) 0.0622(9) Uani 1 1 d . . . . .
H26a H 0.160522 -0.292400 0.217200 0.093 Uiso 1 1 calc GR . . . .
H26b H 0.128226 -0.311863 0.264205 0.093 Uiso 1 1 calc GR . . . .
H26c H 0.162542 -0.230792 0.287487 0.093 Uiso 1 1 calc GR . . . .
C27 C 0.21138(5) 0.2640(2) 0.27170(10) 0.0240(4) Uani 1 1 d . . . . .
H27 H 0.198742 0.259147 0.312975 0.029 Uiso 1 1 calc R . . . .
C28 C 0.25123(6) 0.2464(2) 0.28667(12) 0.0333(5) Uani 1 1 d . . . . .
H28a H 0.255297 0.162160 0.307716 0.050 Uiso 1 1 calc GR . . . .
H28b H 0.259641 0.316658 0.315050 0.050 Uiso 1 1 calc GR . . . .
H28c H 0.264208 0.249255 0.246817 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.20423(6) 0.3987(2) 0.24249(12) 0.0326(5) Uani 1 1 d . . . . .
H29a H 0.217008 0.406977 0.202598 0.049 Uiso 1 1 calc GR . . . .
H29b H 0.212409 0.466213 0.272613 0.049 Uiso 1 1 calc GR . . . .
H29c H 0.178690 0.409032 0.233554 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.09959(5) 0.2907(2) 0.28316(10) 0.0219(4) Uani 1 1 d . . . . .
C31 C 0.07572(6) 0.2997(2) 0.22372(11) 0.0300(5) Uani 1 1 d . . . . .
C32 C 0.04863(8) 0.1884(4) 0.22911(15) 0.0621(9) Uani 1 1 d . . . . .
H32a H 0.061144 0.104611 0.230217 0.093 Uiso 1 1 calc GR . . . .
H32b H 0.032037 0.190565 0.192120 0.093 Uiso 1 1 calc GR . . . .
H32c H 0.035456 0.198985 0.268438 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.05564(10) 0.4278(3) 0.21854(17) 0.0725(11) Uani 1 1 d . . . . .
H33a H 0.043061 0.443364 0.258131 0.109 Uiso 1 1 calc GR . . . .
H33b H 0.038463 0.423710 0.182451 0.109 Uiso 1 1 calc GR . . . .
H33c H 0.072438 0.499036 0.211698 0.109 Uiso 1 1 calc GR . . . .
C34 C 0.09769(8) 0.2756(4) 0.16550(13) 0.0672(10) Uani 1 1 d . . . . .
H34a H 0.115747 0.343858 0.162439 0.101 Uiso 1 1 calc GR . . . .
H34b H 0.082212 0.276821 0.126984 0.101 Uiso 1 1 calc GR . . . .
H34c H 0.109328 0.190380 0.169393 0.101 Uiso 1 1 calc GR . . . .
C35 C 0.14319(5) 0.35267(19) 0.38566(9) 0.0201(4) Uani 1 1 d . . . . .
C36 C 0.16423(7) 0.4206(3) 0.43843(13) 0.0217(4) Uani 0.85 1 d . U P A 1
C37 C 0.14827(10) 0.3856(4) 0.50288(14) 0.0566(11) Uani 0.85 1 d . U P A 1
H37a H 0.148394 0.289723 0.508450 0.068 Uiso 0.85 1 calc R . P A 1
H37b H 0.123324 0.415812 0.503478 0.068 Uiso 0.85 1 calc R . P A 1
C38 C 0.16995(12) 0.4500(4) 0.55848(15) 0.0687(13) Uani 0.85 1 d . U P A 1
H38 H 0.159246 0.426723 0.600113 0.082 Uiso 0.85 1 calc R . P A 1
C39 C 0.20801(12) 0.4009(4) 0.55778(18) 0.0649(12) Uani 0.85 1 d . U P A 1
H39a H 0.221938 0.439702 0.593900 0.078 Uiso 0.85 1 calc R . P A 1
H39b H 0.208336 0.304972 0.562955 0.078 Uiso 0.85 1 calc R . P A 1
C40 C 0.22453(9) 0.4373(3) 0.49551(18) 0.0410(8) Uani 0.85 1 d . U P A 1
H40 H 0.249656 0.405849 0.495617 0.049 Uiso 0.85 1 calc R . P A 1
C41 C 0.22388(8) 0.5843(3) 0.48790(15) 0.0317(6) Uani 0.85 1 d . U P A 1
H41a H 0.237700 0.625155 0.523596 0.038 Uiso 0.85 1 calc R . P A 1
H41b H 0.235069 0.608709 0.447406 0.038 Uiso 0.85 1 calc R . P A 1
C42 C 0.18610(8) 0.6340(3) 0.48745(16) 0.0340(7) Uani 0.85 1 d . U P A 1
H42 H 0.185989 0.730823 0.481990 0.041 Uiso 0.85 1 calc R . P A 1
C43 C 0.16490(7) 0.5700(2) 0.43159(14) 0.0325(6) Uani 0.85 1 d . U P A 1
H43a H 0.140262 0.603695 0.430514 0.039 Uiso 0.85 1 calc R . P A 1
H43b H 0.175810 0.593555 0.390722 0.039 Uiso 0.85 1 calc R . P A 1
C44 C 0.20324(7) 0.3734(3) 0.43950(14) 0.0344(6) Uani 0.85 1 d . U P A 1
H44a H 0.203928 0.277403 0.444233 0.041 Uiso 0.85 1 calc R . P A 1
H44b H 0.214198 0.396175 0.398581 0.041 Uiso 0.85 1 calc R . P A 1
C45 C 0.16870(10) 0.5985(4) 0.54927(19) 0.0580(11) Uani 0.85 1 d . U P A 1
H45a H 0.143725 0.628684 0.547996 0.070 Uiso 0.85 1 calc R . P A 1
H45b H 0.181309 0.642015 0.585612 0.070 Uiso 0.85 1 calc R . P A 1
C36' C 0.1664(2) 0.4072(9) 0.4383(4) 0.0217(4) Uani 0.15 1 d . U P A 2
C37' C 0.14294(19) 0.4820(11) 0.4847(5) 0.037(3) Uani 0.15 1 d G U P A 2
H37a' H 0.130141 0.552781 0.461487 0.044 Uiso 0.15 1 calc R . P A 2
H37b' H 0.125116 0.422270 0.502432 0.044 Uiso 0.15 1 calc R . P A 2
C38' C 0.1662(3) 0.5401(11) 0.5394(4) 0.046(4) Uani 0.15 1 d G U P A 2
H38' H 0.150855 0.588719 0.569438 0.055 Uiso 0.15 1 calc R . P A 2
C39' C 0.1857(3) 0.4294(12) 0.5755(3) 0.0649(12) Uani 0.15 1 d G U P A 2
H39a' H 0.168213 0.369221 0.593939 0.078 Uiso 0.15 1 calc R . P A 2
H39b' H 0.200562 0.466109 0.610952 0.078 Uiso 0.15 1 calc R . P A 2
C40' C 0.2093(3) 0.3544(10) 0.5292(5) 0.056(4) Uani 0.15 1 d G U P A 2
H40' H 0.221971 0.282441 0.552776 0.067 Uiso 0.15 1 calc R . P A 2
C41' C 0.23661(19) 0.4484(12) 0.5013(6) 0.055(5) Uani 0.15 1 d G U P A 2
H41a' H 0.252006 0.400537 0.471790 0.066 Uiso 0.15 1 calc R . P A 2
H41b' H 0.251834 0.485233 0.536212 0.066 Uiso 0.15 1 calc R . P A 2
C42' C 0.2172(2) 0.5592(9) 0.4650(5) 0.042(4) Uani 0.15 1 d G U P A 2
H42' H 0.234989 0.620196 0.446863 0.050 Uiso 0.15 1 calc R . P A 2
C43' C 0.1938(3) 0.5011(10) 0.4105(3) 0.031(3) Uani 0.15 1 d G U P A 2
H43a' H 0.181424 0.571981 0.386715 0.037 Uiso 0.15 1 calc R . P A 2
H43b' H 0.208903 0.453620 0.380280 0.037 Uiso 0.15 1 calc R . P A 2
C44' C 0.1860(3) 0.2967(7) 0.4746(5) 0.034(3) Uani 0.15 1 d G U P A 2
H44a' H 0.168461 0.235524 0.492266 0.041 Uiso 0.15 1 calc R . P A 2
H44b' H 0.200965 0.247677 0.444879 0.041 Uiso 0.15 1 calc R . P A 2
C45' C 0.1936(3) 0.6338(8) 0.5114(5) 0.045(5) Uani 0.15 1 d G U P A 2
H45a' H 0.208493 0.671977 0.546380 0.054 Uiso 0.15 1 calc R . P A 2
H45b' H 0.181180 0.705691 0.488401 0.054 Uiso 0.15 1 calc R . 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 V1 P1 129.04(5) . . ?
N1 V1 N2 102.27(7) . . ?
N1 V1 C35 116.55(8) . . ?
N2 V1 P1 128.61(5) . . ?
N2 V1 C35 117.73(7) . . ?
C30 V1 P1 48.51(6) . . ?
C30 V1 N1 114.41(8) . . ?
C30 V1 N2 112.21(8) . . ?
C30 V1 C35 94.28(9) . . ?
C35 V1 P1 45.77(6) . . ?
C30 P1 V1 49.06(7) . . ?
C35 P1 V1 52.57(7) . . ?
C35 P1 C30 101.63(10) . . ?
C1 N1 V1 102.64(12) . . ?
C1 N1 C4 120.11(16) . . ?
C4 N1 V1 136.37(13) . . ?
C3 N2 V1 108.42(12) . . ?
C3 N2 C18 118.77(15) . . ?
C18 N2 V1 131.41(12) . . ?
N1 C1 C16 118.04(18) . . ?
C2 C1 N1 122.56(18) . . ?
C2 C1 C16 119.24(19) . . ?
C1 C2 C3 132.95(19) . . ?
N2 C3 C2 117.36(17) . . ?
C17 C3 N2 123.28(18) . . ?
C17 C3 C2 119.34(19) . . ?
C5 C4 N1 120.93(18) . . ?
C9 C4 N1 118.88(18) . . ?
C9 C4 C5 120.18(19) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C10 123.12(18) . . ?
C6 C5 C10 118.6(2) . . ?
C7 C6 C5 121.6(2) . . ?
C6 C7 C8 119.6(2) . . ?
C7 C8 C9 121.3(2) . . ?
C4 C9 C13 121.8(2) . . ?
C8 C9 C4 119.0(2) . . ?
C8 C9 C13 119.1(2) . . ?
C5 C10 C11 111.8(2) . . ?
C5 C10 C12 111.3(3) . . ?
C12 C10 C11 110.2(2) . . ?
C9 C13 C15 110.2(3) . . ?
C14 C13 C9 112.2(3) . . ?
C14 C13 C15 111.6(3) . . ?
C19 C18 N2 119.92(17) . . ?
C23 C18 N2 119.71(17) . . ?
C23 C18 C19 120.36(18) . . ?
C18 C19 C27 122.67(17) . . ?
C20 C19 C18 118.46(19) . . ?
C20 C19 C27 118.87(18) . . ?
C21 C20 C19 121.36(19) . . ?
C20 C21 C22 119.87(19) . . ?
C21 C22 C23 121.3(2) . . ?
C18 C23 C24 121.72(18) . . ?
C22 C23 C18 118.63(18) . . ?
C22 C23 C24 119.64(19) . . ?
C23 C24 C25 112.56(19) . . ?
C26 C24 C23 110.6(2) . . ?
C26 C24 C25 109.7(2) . . ?
C19 C27 C28 111.47(17) . . ?
C19 C27 C29 111.40(18) . . ?
C29 C27 C28 110.24(18) . . ?
P1 C30 V1 82.43(9) . . ?
C31 C30 V1 152.72(16) . . ?
C31 C30 P1 124.84(15) . . ?
C30 C31 C32 105.8(2) . . ?
C30 C31 C33 113.1(2) . . ?
C33 C31 C32 108.5(3) . . ?
C34 C31 C30 108.97(19) . . ?
C34 C31 C32 108.5(3) . . ?
C34 C31 C33 111.6(3) . . ?
P1 C35 V1 81.66(8) . . ?
C36 C35 V1 152.41(17) . . ?
C36 C35 P1 125.79(16) . . ?
C36' C35 V1 147.1(4) . . ?
C36' C35 P1 131.2(4) . . ?
C35 C36 C37 108.8(2) . . ?
C35 C36 C43 113.7(2) . . ?
C35 C36 C44 110.1(2) . . ?
C37 C36 C43 108.8(3) . . ?
C37 C36 C44 108.2(3) . . ?
C43 C36 C44 107.1(2) . . ?
C36 C37 C38 110.4(2) . . ?
C39 C38 C37 109.1(3) . . ?
C39 C38 C45 110.7(3) . . ?
C45 C38 C37 108.4(4) . . ?
C40 C39 C38 109.9(3) . . ?
C39 C40 C41 109.4(3) . . ?
C39 C40 C44 109.4(3) . . ?
C41 C40 C44 109.6(3) . . ?
C42 C41 C40 110.4(3) . . ?
C41 C42 C43 109.1(2) . . ?
C41 C42 C45 110.3(3) . . ?
C45 C42 C43 108.5(3) . . ?
C36 C43 C42 111.3(2) . . ?
C40 C44 C36 110.4(2) . . ?
C42 C45 C38 109.5(3) . . ?
C35 C36' C37' 108.4(6) . . ?
C35 C36' C43' 109.9(6) . . ?
C35 C36' C44' 110.4(6) . . ?
C37' C36' C43' 109.4 . . ?
C37' C36' C44' 109.4 . . ?
C44' C36' C43' 109.4 . . ?
C38' C37' C36' 109.7 . . ?
C37' C38' C39' 109.4 . . ?
C37' C38' C45' 109.4 . . ?
C45' C38' C39' 109.3 . . ?
C38' C39' C40' 109.7 . . ?
C41' C40' C39' 109.3 . . ?
C41' C40' C44' 109.4 . . ?
C44' C40' C39' 109.4 . . ?
C40' C41' C42' 109.7 . . ?
C41' C42' C43' 109.3 . . ?
C41' C42' C45' 109.3 . . ?
C45' C42' C43' 109.4 . . ?
C36' C43' C42' 109.7 . . ?
C40' C44' C36' 109.7 . . ?
C38' C45' C42' 109.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 P1 2.3844(6) . ?
V1 N1 1.8919(16) . ?
V1 N2 1.9009(16) . ?
V1 C30 1.817(2) . ?
V1 C35 1.914(2) . ?
P1 C30 1.802(2) . ?
P1 C35 1.727(2) . ?
N1 C1 1.407(3) . ?
N1 C4 1.442(2) . ?
N2 C3 1.405(2) . ?
N2 C18 1.435(2) . ?
C1 C2 1.378(3) . ?
C1 C16 1.488(3) . ?
C2 C3 1.463(3) . ?
C3 C17 1.371(3) . ?
C4 C5 1.403(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.407(3) . ?
C5 C10 1.510(3) . ?
C6 C7 1.366(4) . ?
C7 C8 1.374(4) . ?
C8 C9 1.397(3) . ?
C9 C13 1.517(4) . ?
C10 C11 1.540(4) . ?
C10 C12 1.521(4) . ?
C13 C14 1.515(5) . ?
C13 C15 1.531(6) . ?
C18 C19 1.414(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.397(3) . ?
C19 C27 1.514(3) . ?
C20 C21 1.375(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.526(3) . ?
C24 C25 1.531(3) . ?
C24 C26 1.510(4) . ?
C27 C28 1.535(3) . ?
C27 C29 1.532(3) . ?
C30 C31 1.515(3) . ?
C31 C32 1.538(4) . ?
C31 C33 1.518(4) . ?
C31 C34 1.514(4) . ?
C35 C36 1.510(3) . ?
C35 C36' 1.494(7) . ?
C36 C37 1.536(4) . ?
C36 C43 1.540(4) . ?
C36 C44 1.546(4) . ?
C37 C38 1.549(4) . ?
C38 C39 1.520(6) . ?
C38 C45 1.536(6) . ?
C39 C40 1.508(6) . ?
C40 C41 1.517(4) . ?
C40 C44 1.546(4) . ?
C41 C42 1.511(4) . ?
C42 C43 1.542(4) . ?
C42 C45 1.512(5) . ?
C36' C37' 1.5389 . ?
C36' C43' 1.5395 . ?
C36' C44' 1.5391 . ?
C37' C38' 1.5388 . ?
C38' C39' 1.5395 . ?
C38' C45' 1.5393 . ?
C39' C40' 1.5398 . ?
C40' C41' 1.5389 . ?
C40' C44' 1.5391 . ?
C41' C42' 1.5394 . ?
C42' C43' 1.5395 . ?
C42' C45' 1.5395 . ?
