#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:35:19 +0100 (vie 25 de mar de 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014874.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_7014874
loop_
_publ_author_name
'Zhang, Furen'
'Song, Haibin'
'Zi, Guofu'
_publ_section_title
;
 Synthesis and catalytic activity of group 5 metal amides with chiral
 biaryldiamine-based ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1547
_journal_page_last               1566
_journal_paper_doi               10.1039/c0dt01229g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C48 H66 N4 O2 V'
_chemical_formula_sum            'C48 H66 N4 O2 V'
_chemical_formula_weight         781.99
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.603(6)
_cell_angle_beta                 112.406(6)
_cell_angle_gamma                94.668(6)
_cell_formula_units_Z            2
_cell_length_a                   12.433(4)
_cell_length_b                   15.427(5)
_cell_length_c                   15.628(5)
_cell_measurement_reflns_used    2060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.30
_cell_volume                     2708.4(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15957
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         15957
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0831
_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)+(0.1422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                9327
_reflns_number_total             15957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01229G.TXT
_cod_data_source_block           compound24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2708.5(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014874
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_assembly
_atom_site_disorder_group
C1 C 1.0317(3) 0.6897(2) 0.8772(2) 0.0313(8) Uani 1 1 d . . .
C2 C 1.1074(3) 0.6283(2) 0.8746(3) 0.0385(9) Uani 1 1 d . . .
H2 H 1.1345 0.6194 0.8252 0.046 Uiso 1 1 calc R . .
C3 C 1.1421(4) 0.5801(2) 0.9473(3) 0.0467(11) Uani 1 1 d . . .
H3 H 1.1941 0.5381 0.9475 0.056 Uiso 1 1 calc R . .
C4 C 1.1030(4) 0.5923(3) 1.0172(3) 0.0467(11) Uani 1 1 d . . .
H4 H 1.1263 0.5578 1.0649 0.056 Uiso 1 1 calc R . .
C5 C 1.0283(3) 0.6551(2) 1.0207(2) 0.0399(9) Uani 1 1 d . . .
C6 C 0.9860(4) 0.6646(3) 1.0992(3) 0.0543(12) Uani 1 1 d . . .
H6A H 1.0481 0.7002 1.1568 0.081 Uiso 1 1 calc R . .
H6B H 0.9665 0.6057 1.1106 0.081 Uiso 1 1 calc R . .
H6C H 0.9159 0.6939 1.0815 0.081 Uiso 1 1 calc R . .
C7 C 0.9951(3) 0.7066(2) 0.9505(2) 0.0319(8) Uani 1 1 d . . .
C8 C 0.9156(3) 0.7751(2) 0.9503(2) 0.0346(8) Uani 1 1 d . . .
C9 C 0.9535(4) 0.8547(2) 1.0166(3) 0.0430(10) Uani 1 1 d . . .
C10 C 1.0787(4) 0.8780(3) 1.0888(3) 0.0626(13) Uani 1 1 d . . .
H10A H 1.0977 0.9424 1.1114 0.094 Uiso 1 1 calc R . .
H10B H 1.1321 0.8581 1.0600 0.094 Uiso 1 1 calc R . .
H10C H 1.0875 0.8487 1.1421 0.094 Uiso 1 1 calc R . .
C11 C 0.8745(4) 0.9144(3) 1.0138(3) 0.0505(11) Uani 1 1 d . . .
H11 H 0.9001 0.9689 1.0582 0.061 Uiso 1 1 calc R . .
C12 C 0.7603(4) 0.8961(3) 0.9479(3) 0.0495(11) Uani 1 1 d . . .
H12 H 0.7069 0.9365 0.9493 0.059 Uiso 1 1 calc R . .
C13 C 0.7224(4) 0.8186(2) 0.8791(3) 0.0416(9) Uani 1 1 d . . .
H13 H 0.6442 0.8064 0.8323 0.050 Uiso 1 1 calc R . .
C14 C 0.8008(3) 0.7600(2) 0.8806(2) 0.0298(8) Uani 1 1 d . . .
C15 C 0.7294(3) 0.6100(2) 0.8218(2) 0.0298(8) Uani 1 1 d . . .
H15 H 0.7070 0.6139 0.8738 0.036 Uiso 1 1 calc R . .
C16 C 0.7161(3) 0.5229(2) 0.7675(2) 0.0250(7) Uani 1 1 d . A .
C17 C 0.6506(3) 0.4535(2) 0.7851(2) 0.0292(8) Uani 1 1 d . . .
H17 H 0.6105 0.4675 0.8251 0.035 Uiso 1 1 calc R . .
C18 C 0.6437(3) 0.3660(2) 0.7455(2) 0.0302(8) Uani 1 1 d . A .
C19 C 0.5708(3) 0.2901(2) 0.7617(2) 0.0374(9) Uani 1 1 d D . .
C20 C 0.5137(7) 0.3239(4) 0.8296(5) 0.056(2) Uani 0.639(8) 1 d PDU A 1
H20A H 0.5741 0.3605 0.8875 0.084 Uiso 0.639(8) 1 calc PR A 1
H20B H 0.4772 0.2733 0.8453 0.084 Uiso 0.639(8) 1 calc PR A 1
H20C H 0.4536 0.3595 0.7993 0.084 Uiso 0.639(8) 1 calc PR A 1
C21 C 0.6583(5) 0.2281(4) 0.8104(5) 0.053(2) Uani 0.639(8) 1 d PDU A 1
H21A H 0.6141 0.1737 0.8130 0.079 Uiso 0.639(8) 1 calc PR A 1
H21B H 0.7101 0.2587 0.8747 0.079 Uiso 0.639(8) 1 calc PR A 1
H21C H 0.7058 0.2130 0.7742 0.079 Uiso 0.639(8) 1 calc PR A 1
C22 C 0.4806(6) 0.2398(5) 0.6695(4) 0.057(2) Uani 0.639(8) 1 d PDU A 1
H22A H 0.5138 0.2362 0.6216 0.085 Uiso 0.639(8) 1 calc PR A 1
H22B H 0.4117 0.2704 0.6501 0.085 Uiso 0.639(8) 1 calc PR A 1
H22C H 0.4571 0.1799 0.6762 0.085 Uiso 0.639(8) 1 calc PR A 1
C20' C 0.5781(10) 0.3030(7) 0.8616(5) 0.040(3) Uani 0.361(8) 1 d PDU A 2
H20D H 0.5437 0.3557 0.8746 0.060 Uiso 0.361(8) 1 calc PR A 2
H20E H 0.6607 0.3108 0.9058 0.060 Uiso 0.361(8) 1 calc PR A 2
H20F H 0.5347 0.2508 0.8693 0.060 Uiso 0.361(8) 1 calc PR A 2
C21' C 0.5969(11) 0.1961(5) 0.7331(8) 0.053(4) Uani 0.361(8) 1 d PDU A 2
H21D H 0.5794 0.1839 0.6654 0.079 Uiso 0.361(8) 1 calc PR A 2
H21E H 0.5478 0.1520 0.7471 0.079 Uiso 0.361(8) 1 calc PR A 2
H21F H 0.6802 0.1929 0.7688 0.079 Uiso 0.361(8) 1 calc PR A 2
C22' C 0.4392(7) 0.2908(7) 0.6939(7) 0.046(3) Uani 0.361(8) 1 d PDU A 2
H22D H 0.3905 0.2360 0.6903 0.069 Uiso 0.361(8) 1 calc PR A 2
H22E H 0.4350 0.2949 0.6308 0.069 Uiso 0.361(8) 1 calc PR A 2
H22F H 0.4102 0.3419 0.7185 0.069 Uiso 0.361(8) 1 calc PR A 2
C23 C 0.7081(3) 0.3494(2) 0.6899(2) 0.0329(8) Uani 1 1 d . . .
H23 H 0.7046 0.2895 0.6621 0.039 Uiso 1 1 calc R A .
C24 C 0.7770(3) 0.4149(2) 0.6725(2) 0.0259(7) Uani 1 1 d . A .
C25 C 0.8463(3) 0.3889(2) 0.6114(2) 0.0337(8) Uani 1 1 d . . .
C26 C 0.9791(3) 0.4187(2) 0.6704(3) 0.0398(9) Uani 1 1 d . A .
H26A H 1.0220 0.4095 0.6294 0.060 Uiso 1 1 calc R . .
H26B H 1.0065 0.3838 0.7200 0.060 Uiso 1 1 calc R . .
H26C H 0.9931 0.4817 0.6993 0.060 Uiso 1 1 calc R . .
C27 C 0.8279(4) 0.2883(2) 0.5750(3) 0.0479(11) Uani 1 1 d . A .
H27A H 0.8713 0.2756 0.5348 0.072 Uiso 1 1 calc R . .
H27B H 0.7439 0.2668 0.5383 0.072 Uiso 1 1 calc R . .
H27C H 0.8570 0.2583 0.6286 0.072 Uiso 1 1 calc R . .
C28 C 0.8075(4) 0.4318(3) 0.5242(3) 0.0406(9) Uani 1 1 d . A .
H28A H 0.8474 0.4103 0.4837 0.061 Uiso 1 1 calc R . .
H28B H 0.8282 0.4964 0.5441 0.061 Uiso 1 1 calc R . .
H28C H 0.7222 0.4161 0.4891 0.061 Uiso 1 1 calc R . .
C29 C 0.7792(3) 0.5047(2) 0.7106(2) 0.0244(7) Uani 1 1 d . . .
C30 C 0.8858(3) 0.8820(2) 0.7093(2) 0.0291(8) Uani 1 1 d . . .
C31 C 0.8523(3) 0.9586(2) 0.6715(2) 0.0314(8) Uani 1 1 d . . .
C32 C 0.7213(3) 0.9703(2) 0.6267(3) 0.0425(10) Uani 1 1 d . . .
C33 C 0.6682(4) 0.9718(3) 0.7003(3) 0.0476(10) Uani 1 1 d . . .
H33A H 0.6733 0.9155 0.7226 0.071 Uiso 1 1 calc R . .
H33B H 0.5855 0.9800 0.6719 0.071 Uiso 1 1 calc R . .
H33C H 0.7117 1.0208 0.7537 0.071 Uiso 1 1 calc R . .
C34 C 0.6522(4) 0.8963(3) 0.5421(3) 0.0497(11) Uani 1 1 d . . .
H34A H 0.6800 0.9007 0.4919 0.074 Uiso 1 1 calc R . .
H34B H 0.5684 0.9016 0.5192 0.074 Uiso 1 1 calc R . .
H34C H 0.6638 0.8387 0.5609 0.074 Uiso 1 1 calc R . .
C35 C 0.7053(4) 1.0598(3) 0.5916(4) 0.0634(14) Uani 1 1 d . . .
H35A H 0.7452 1.1093 0.6452 0.095 Uiso 1 1 calc R . .
H35B H 0.6212 1.0641 0.5629 0.095 Uiso 1 1 calc R . .
H35C H 0.7394 1.0623 0.5448 0.095 Uiso 1 1 calc R . .
C36 C 0.9412(3) 1.0228(2) 0.6754(3) 0.0382(9) Uani 1 1 d . . .
H36 H 0.9177 1.0727 0.6480 0.046 Uiso 1 1 calc R . .
C37 C 1.0612(3) 1.0194(2) 0.7163(3) 0.0380(9) Uani 1 1 d D B .
C38 C 1.1522(3) 1.0902(2) 0.7135(3) 0.0506(11) Uani 1 1 d D . .
C39 C 1.0938(7) 1.1716(5) 0.6815(9) 0.056(4) Uani 0.430(10) 1 d PDU B 1
H39A H 1.0495 1.1584 0.6129 0.084 Uiso 0.430(10) 1 calc PR B 1
H39B H 1.1549 1.2231 0.6989 0.084 Uiso 0.430(10) 1 calc PR B 1
H39C H 1.0402 1.1848 0.7126 0.084 Uiso 0.430(10) 1 calc PR B 1
C40 C 1.2555(8) 1.1190(7) 0.8070(5) 0.067(4) Uani 0.430(10) 1 d PDU B 1
H40A H 1.2763 1.0672 0.8359 0.101 Uiso 0.430(10) 1 calc PR B 1
H40B H 1.2347 1.1620 0.8487 0.101 Uiso 0.430(10) 1 calc PR B 1
H40C H 1.3228 1.1464 0.7972 0.101 Uiso 0.430(10) 1 calc PR B 1
C41 C 1.1930(9) 1.0501(6) 0.6357(7) 0.057(3) Uani 0.430(10) 1 d PDU B 1
H41A H 1.2305 0.9982 0.6527 0.086 Uiso 0.430(10) 1 calc PR B 1
H41B H 1.2495 1.0946 0.6299 0.086 Uiso 0.430(10) 1 calc PR B 1
H41C H 1.1248 1.0323 0.5753 0.086 Uiso 0.430(10) 1 calc PR B 1
C39' C 1.1409(8) 1.1815(4) 0.7618(8) 0.079(3) Uani 0.570(10) 1 d PDU B 2
H39D H 1.1022 1.2157 0.7137 0.119 Uiso 0.570(10) 1 calc PR B 2
H39E H 1.2193 1.2134 0.8035 0.119 Uiso 0.570(10) 1 calc PR B 2
H39F H 1.0939 1.1735 0.7988 0.119 Uiso 0.570(10) 1 calc PR B 2
C40' C 1.1411(9) 1.0879(7) 0.6143(4) 0.080(4) Uani 0.570(10) 1 d PDU B 2
H40D H 1.2018 1.1325 0.6142 0.120 Uiso 0.570(10) 1 calc PR B 2
H40E H 1.0631 1.1006 0.5761 0.120 Uiso 0.570(10) 1 calc PR B 2
H40F H 1.1512 1.0289 0.5877 0.120 Uiso 0.570(10) 1 calc PR B 2
C41' C 1.2807(5) 1.0734(6) 0.7730(7) 0.064(3) Uani 0.570(10) 1 d PDU B 2
H41D H 1.2911 1.0137 0.7489 0.096 Uiso 0.570(10) 1 calc PR B 2
H41E H 1.2925 1.0788 0.8394 0.096 Uiso 0.570(10) 1 calc PR B 2
H41F H 1.3381 1.1174 0.7676 0.096 Uiso 0.570(10) 1 calc PR B 2
C42 C 1.0929(3) 0.9468(2) 0.7579(3) 0.0368(9) Uani 1 1 d . . .
H42 H 1.1740 0.9429 0.7895 0.044 Uiso 1 1 calc R B .
C43 C 1.0080(3) 0.8789(2) 0.7545(2) 0.0295(8) Uani 1 1 d . B .
C44 C 1.0488(3) 0.8129(2) 0.8109(2) 0.0291(8) Uani 1 1 d . . .
H44 H 1.1262 0.8260 0.8589 0.035 Uiso 1 1 calc R B .
C45 C 0.6165(3) 0.5932(2) 0.5116(3) 0.0408(9) Uani 1 1 d . . .
H45A H 0.5447 0.6072 0.4648 0.061 Uiso 1 1 calc R . .
H45B H 0.5995 0.5354 0.5264 0.061 Uiso 1 1 calc R . .
H45C H 0.6773 0.5912 0.4862 0.061 Uiso 1 1 calc R . .
C46 C 0.5611(3) 0.6901(3) 0.6170(3) 0.0412(9) Uani 1 1 d . . .
H46A H 0.5897 0.7455 0.6641 0.062 Uiso 1 1 calc R . .
H46B H 0.5285 0.6448 0.6419 0.062 Uiso 1 1 calc R . .
H46C H 0.4998 0.7002 0.5591 0.062 Uiso 1 1 calc R . .
C47 C 0.9947(3) 0.6600(3) 0.6085(3) 0.0412(9) Uani 1 1 d . . .
H47A H 0.9862 0.6219 0.5496 0.062 Uiso 1 1 calc R . .
H47B H 1.0152 0.6260 0.6592 0.062 Uiso 1 1 calc R . .
H47C H 1.0570 0.7104 0.6250 0.062 Uiso 1 1 calc R . .
C48 C 0.8474(4) 0.7368(3) 0.5156(3) 0.0448(10) Uani 1 1 d . . .
H48A H 0.9057 0.7887 0.5274 0.067 Uiso 1 1 calc R . .
H48B H 0.7711 0.7557 0.5066 0.067 Uiso 1 1 calc R . .
H48C H 0.8399 0.6956 0.4587 0.067 Uiso 1 1 calc R . .
N1 N 0.9882(2) 0.73756(17) 0.80126(19) 0.0258(6) Uani 1 1 d . A .
N2 N 0.7690(2) 0.68294(17) 0.80628(19) 0.0269(6) Uani 1 1 d . A .
N3 N 0.6577(2) 0.66050(18) 0.5965(2) 0.0313(7) Uani 1 1 d . A .
N4 N 0.8855(2) 0.69217(18) 0.59654(19) 0.0295(6) Uani 1 1 d . A .
O1 O 0.84376(19) 0.56883(14) 0.69670(15) 0.0272(5) Uani 1 1 d . A .
O2 O 0.80610(19) 0.81715(14) 0.70368(16) 0.0290(5) Uani 1 1 d . A .
V1 V 0.81598(5) 0.69067(4) 0.68424(4) 0.02581(17) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
C7 C1 C2 122.2(3) . . ?
C7 C1 N1 117.8(3) . . ?
C2 C1 N1 119.9(3) . . ?
C1 C2 C3 117.8(4) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C7 119.0(4) . . ?
C4 C5 C6 118.8(3) . . ?
C7 C5 C6 122.2(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 C5 118.5(3) . . ?
C1 C7 C8 119.7(3) . . ?
C5 C7 C8 121.7(3) . . ?
C9 C8 C14 118.7(3) . . ?
C9 C8 C7 122.0(3) . . ?
C14 C8 C7 119.3(3) . . ?
C11 C9 C8 119.1(4) . . ?
C11 C9 C10 119.6(4) . . ?
C8 C9 C10 121.3(4) . . ?
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 121.3(4) . . ?
C12 C11 H11 119.4 . . ?
C9 C11 H11 119.4 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C8 121.9(3) . . ?
C13 C14 N2 120.5(3) . . ?
C8 C14 N2 117.5(3) . . ?
N2 C15 C16 125.8(3) . . ?
N2 C15 H15 117.1 . . ?
C16 C15 H15 117.1 . . ?
C29 C16 C17 120.9(3) . . ?
C29 C16 C15 121.8(3) . . ?
C17 C16 C15 116.6(3) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C23 116.5(3) . . ?
C17 C18 C19 122.4(3) . . ?
C23 C18 C19 121.1(3) . . ?
C22 C19 C20' 133.1(5) . . ?
C22 C19 C18 110.0(3) . . ?
C20' C19 C18 112.9(5) . . ?
C22 C19 C20 111.3(4) . . ?
C20' C19 C20 33.7(4) . . ?
C18 C19 C20 111.7(4) . . ?
C22 C19 C21' 66.7(5) . . ?
C20' C19 C21' 109.4(5) . . ?
C18 C19 C21' 115.1(5) . . ?
C20 C19 C21' 130.4(5) . . ?
C22 C19 C21 109.9(4) . . ?
C20' C19 C21 74.9(5) . . ?
C18 C19 C21 106.7(3) . . ?
C20 C19 C21 107.1(4) . . ?
C21' C19 C21 43.8(4) . . ?
C22 C19 C22' 40.9(4) . . ?
C20' C19 C22' 108.0(5) . . ?
C18 C19 C22' 105.6(4) . . ?
C20 C19 C22' 76.4(5) . . ?
C21' C19 C22' 105.3(5) . . ?
C21 C19 C22' 143.1(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21' H21D 109.5 . . ?
C19 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19 C22' H22D 109.5 . . ?
C19 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C19 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C24 C23 C18 124.3(3) . . ?
C24 C23 H23 117.8 . . ?
C18 C23 H23 117.8 . . ?
C23 C24 C29 118.4(3) . . ?
C23 C24 C25 120.0(3) . . ?
C29 C24 C25 121.6(3) . . ?
C28 C25 C27 106.6(3) . . ?
C28 C25 C26 109.5(3) . . ?
C27 C25 C26 107.3(3) . . ?
C28 C25 C24 110.9(3) . . ?
C27 C25 C24 112.8(3) . . ?
C26 C25 C24 109.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C16 121.2(3) . . ?
O1 C29 C24 120.5(3) . . ?
C16 C29 C24 118.2(3) . . ?
O2 C30 C43 121.5(3) . . ?
O2 C30 C31 121.1(3) . . ?
C43 C30 C31 117.4(3) . . ?
C36 C31 C30 118.1(3) . . ?
C36 C31 C32 121.0(3) . . ?
C30 C31 C32 120.9(3) . . ?
C34 C32 C33 110.0(3) . . ?
C34 C32 C31 111.1(3) . . ?
C33 C32 C31 109.7(3) . . ?
C34 C32 C35 107.3(3) . . ?
C33 C32 C35 106.5(3) . . ?
C31 C32 C35 112.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C31 125.2(3) . . ?
C37 C36 H36 117.4 . . ?
C31 C36 H36 117.4 . . ?
C42 C37 C36 116.0(3) . . ?
C42 C37 C38 122.1(3) . . ?
C36 C37 C38 121.9(3) . . ?
C40' C38 C40 131.8(6) . . ?
C40' C38 C37 110.7(4) . . ?
C40 C38 C37 112.4(4) . . ?
C40' C38 C39' 113.0(5) . . ?
C40 C38 C39' 71.0(5) . . ?
C37 C38 C39' 109.6(4) . . ?
C40' C38 C39 73.2(5) . . ?
C40 C38 C39 110.1(4) . . ?
C37 C38 C39 110.1(4) . . ?
C39' C38 C39 43.4(4) . . ?
C40' C38 C41 34.5(4) . . ?
C40 C38 C41 110.6(4) . . ?
C37 C38 C41 106.9(4) . . ?
C39' C38 C41 139.2(5) . . ?
C39 C38 C41 106.4(4) . . ?
C40' C38 C41' 107.6(5) . . ?
C40 C38 C41' 36.2(4) . . ?
C37 C38 C41' 110.4(3) . . ?
C39' C38 C41' 105.5(5) . . ?
C39 C38 C41' 135.9(5) . . ?
C41 C38 C41' 77.5(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
C38 C39' H39D 109.5 . . ?
C38 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38 C40' H40D 109.5 . . ?
C38 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C38 C41' H41D 109.5 . . ?
C38 C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C38 C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C37 C42 C43 121.6(3) . . ?
C37 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C30 121.4(3) . . ?
C42 C43 C44 117.5(3) . . ?
C30 C43 C44 120.4(3) . . ?
N1 C44 C43 125.0(3) . . ?
N1 C44 H44 117.5 . . ?
C43 C44 H44 117.5 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 N1 C1 116.8(3) . . ?
C44 N1 V1 122.1(2) . . ?
C1 N1 V1 120.74(19) . . ?
C15 N2 C14 116.8(3) . . ?
C15 N2 V1 123.3(2) . . ?
C14 N2 V1 119.15(19) . . ?
C45 N3 C46 111.7(3) . . ?
C45 N3 V1 124.8(2) . . ?
C46 N3 V1 122.4(2) . . ?
C47 N4 C48 110.5(3) . . ?
C47 N4 V1 123.3(2) . . ?
C48 N4 V1 125.7(2) . . ?
C29 O1 V1 129.7(2) . . ?
C30 O2 V1 126.5(2) . . ?
N4 V1 N3 97.47(12) . . ?
N4 V1 O2 95.95(10) . . ?
N3 V1 O2 92.95(11) . . ?
N4 V1 O1 92.33(10) . . ?
N3 V1 O1 96.27(11) . . ?
O2 V1 O1 166.71(10) . . ?
N4 V1 N1 90.51(12) . . ?
N3 V1 N1 170.67(12) . . ?
O2 V1 N1 81.37(10) . . ?
O1 V1 N1 88.18(10) . . ?
N4 V1 N2 168.41(11) . . ?
N3 V1 N2 92.98(11) . . ?
O2 V1 N2 88.46(9) . . ?
O1 V1 N2 81.54(9) . . ?
N1 V1 N2 79.54(10) . . ?
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
C1 C7 1.383(5) . ?
C1 C2 1.397(5) . ?
C1 N1 1.443(4) . ?
C2 C3 1.401(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.350(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(6) . ?
C4 H4 0.9500 . ?
C5 C7 1.406(4) . ?
C5 C6 1.501(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.504(5) . ?
C8 C9 1.399(5) . ?
C8 C14 1.401(5) . ?
C9 C11 1.393(6) . ?
C9 C10 1.508(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.374(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 N2 1.441(4) . ?
C15 N2 1.285(4) . ?
C15 C16 1.438(5) . ?
C15 H15 0.9500 . ?
C16 C29 1.407(4) . ?
C16 C17 1.414(4) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C23 1.400(5) . ?
C18 C19 1.533(4) . ?
C19 C22 1.492(6) . ?
C19 C20' 1.510(7) . ?
C19 C20 1.540(6) . ?
C19 C21' 1.549(7) . ?
C19 C21 1.559(5) . ?
C19 C22' 1.577(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C29 1.417(4) . ?
C24 C25 1.545(5) . ?
C25 C28 1.532(4) . ?
C25 C27 1.538(5) . ?
C25 C26 1.542(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O1 1.319(3) . ?
C30 O2 1.318(4) . ?
C30 C43 1.419(5) . ?
C30 C31 1.421(4) . ?
C31 C36 1.399(5) . ?
C31 C32 1.546(5) . ?
C32 C34 1.520(6) . ?
C32 C33 1.528(6) . ?
C32 C35 1.560(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 C37 1.391(5) . ?
C36 H36 0.9500 . ?
C37 C42 1.389(4) . ?
C37 C38 1.525(4) . ?
C38 C40' 1.497(6) . ?
C38 C40 1.505(5) . ?
C38 C39' 1.539(6) . ?
C38 C39 1.554(5) . ?
C38 C41 1.554(5) . ?
C38 C41' 1.578(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42 C43 1.405(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.443(4) . ?
C44 N1 1.288(4) . ?
C44 H44 0.9500 . ?
C45 N3 1.443(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N3 1.447(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N4 1.438(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N4 1.468(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N1 V1 2.195(3) . ?
N2 V1 2.214(3) . ?
N3 V1 1.891(3) . ?
N4 V1 1.880(3) . ?
O1 V1 1.963(2) . ?
O2 V1 1.951(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C3 2.9(5) . . . . ?
N1 C1 C2 C3 -176.6(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C3 C4 C5 C7 -0.6(6) . . . . ?
C3 C4 C5 C6 178.9(4) . . . . ?
C2 C1 C7 C5 -5.0(5) . . . . ?
N1 C1 C7 C5 174.5(3) . . . . ?
C2 C1 C7 C8 178.6(3) . . . . ?
N1 C1 C7 C8 -1.9(5) . . . . ?
C4 C5 C7 C1 3.8(5) . . . . ?
C6 C5 C7 C1 -175.8(3) . . . . ?
C4 C5 C7 C8 -179.9(3) . . . . ?
C6 C5 C7 C8 0.5(6) . . . . ?
C1 C7 C8 C9 -112.4(4) . . . . ?
C5 C7 C8 C9 71.3(5) . . . . ?
C1 C7 C8 C14 66.2(4) . . . . ?
C5 C7 C8 C14 -110.1(4) . . . . ?
C14 C8 C9 C11 2.8(5) . . . . ?
C7 C8 C9 C11 -178.6(3) . . . . ?
C14 C8 C9 C10 -175.3(3) . . . . ?
C7 C8 C9 C10 3.3(5) . . . . ?
C8 C9 C11 C12 0.7(6) . . . . ?
C10 C9 C11 C12 178.9(4) . . . . ?
C9 C11 C12 C13 -3.1(6) . . . . ?
C11 C12 C13 C14 1.9(6) . . . . ?
C12 C13 C14 C8 1.7(5) . . . . ?
C12 C13 C14 N2 -174.6(3) . . . . ?
C9 C8 C14 C13 -4.1(5) . . . . ?
C7 C8 C14 C13 177.3(3) . . . . ?
C9 C8 C14 N2 172.3(3) . . . . ?
C7 C8 C14 N2 -6.3(4) . . . . ?
N2 C15 C16 C29 21.1(5) . . . . ?
N2 C15 C16 C17 -168.3(3) . . . . ?
C29 C16 C17 C18 -1.7(5) . . . . ?
C15 C16 C17 C18 -172.3(3) . . . . ?
C16 C17 C18 C23 2.2(5) . . . . ?
C16 C17 C18 C19 -178.5(3) . . . . ?
C17 C18 C19 C22 121.5(5) . . . . ?
C23 C18 C19 C22 -59.2(5) . . . . ?
C17 C18 C19 C20' -39.1(6) . . . . ?
C23 C18 C19 C20' 140.3(6) . . . . ?
C17 C18 C19 C20 -2.6(5) . . . . ?
C23 C18 C19 C20 176.7(4) . . . . ?
C17 C18 C19 C21' -165.6(6) . . . . ?
C23 C18 C19 C21' 13.7(6) . . . . ?
C17 C18 C19 C21 -119.4(4) . . . . ?
C23 C18 C19 C21 60.0(5) . . . . ?
C17 C18 C19 C22' 78.7(6) . . . . ?
C23 C18 C19 C22' -101.9(6) . . . . ?
C17 C18 C23 C24 -0.1(5) . . . . ?
C19 C18 C23 C24 -179.5(3) . . . . ?
C18 C23 C24 C29 -2.4(5) . . . . ?
C18 C23 C24 C25 178.9(3) . . . . ?
C23 C24 C25 C28 120.0(3) . . . . ?
C29 C24 C25 C28 -58.7(4) . . . . ?
C23 C24 C25 C27 0.6(5) . . . . ?
C29 C24 C25 C27 -178.1(3) . . . . ?
C23 C24 C25 C26 -118.9(3) . . . . ?
C29 C24 C25 C26 62.4(4) . . . . ?
C17 C16 C29 O1 -177.6(3) . . . . ?
C15 C16 C29 O1 -7.5(5) . . . . ?
C17 C16 C29 C24 -0.9(5) . . . . ?
C15 C16 C29 C24 169.2(3) . . . . ?
C23 C24 C29 O1 179.5(3) . . . . ?
C25 C24 C29 O1 -1.8(5) . . . . ?
C23 C24 C29 C16 2.8(5) . . . . ?
C25 C24 C29 C16 -178.5(3) . . . . ?
O2 C30 C31 C36 -176.6(3) . . . . ?
C43 C30 C31 C36 4.3(5) . . . . ?
O2 C30 C31 C32 2.9(5) . . . . ?
C43 C30 C31 C32 -176.2(3) . . . . ?
C36 C31 C32 C34 118.5(4) . . . . ?
C30 C31 C32 C34 -61.0(4) . . . . ?
C36 C31 C32 C33 -119.7(4) . . . . ?
C30 C31 C32 C33 60.8(4) . . . . ?
C36 C31 C32 C35 -1.6(5) . . . . ?
C30 C31 C32 C35 178.9(3) . . . . ?
C30 C31 C36 C37 -2.2(6) . . . . ?
C32 C31 C36 C37 178.3(4) . . . . ?
C31 C36 C37 C42 -1.6(6) . . . . ?
C31 C36 C37 C38 177.1(4) . . . . ?
C42 C37 C38 C40' 112.6(6) . . . . ?
C36 C37 C38 C40' -66.1(6) . . . . ?
C42 C37 C38 C40 -45.3(7) . . . . ?
C36 C37 C38 C40 136.0(6) . . . . ?
C42 C37 C38 C39' -122.2(6) . . . . ?
C36 C37 C38 C39' 59.2(6) . . . . ?
C42 C37 C38 C39 -168.5(6) . . . . ?
C36 C37 C38 C39 12.9(6) . . . . ?
C42 C37 C38 C41 76.3(6) . . . . ?
C36 C37 C38 C41 -102.4(6) . . . . ?
C42 C37 C38 C41' -6.4(6) . . . . ?
C36 C37 C38 C41' 175.0(5) . . . . ?
C36 C37 C42 C43 3.1(5) . . . . ?
C38 C37 C42 C43 -175.6(3) . . . . ?
C37 C42 C43 C30 -0.8(6) . . . . ?
C37 C42 C43 C44 -171.4(3) . . . . ?
O2 C30 C43 C42 178.0(3) . . . . ?
C31 C30 C43 C42 -3.0(5) . . . . ?
O2 C30 C43 C44 -11.7(5) . . . . ?
C31 C30 C43 C44 167.3(3) . . . . ?
C42 C43 C44 N1 -164.6(4) . . . . ?
C30 C43 C44 N1 24.7(5) . . . . ?
C43 C44 N1 C1 -165.7(3) . . . . ?
C43 C44 N1 V1 7.0(5) . . . . ?
C7 C1 N1 C44 88.9(4) . . . . ?
C2 C1 N1 C44 -91.6(4) . . . . ?
C7 C1 N1 V1 -83.9(3) . . . . ?
C2 C1 N1 V1 95.7(3) . . . . ?
C16 C15 N2 C14 -166.1(3) . . . . ?
C16 C15 N2 V1 3.9(5) . . . . ?
C13 C14 N2 C15 -96.0(4) . . . . ?
C8 C14 N2 C15 87.5(4) . . . . ?
C13 C14 N2 V1 93.6(3) . . . . ?
C8 C14 N2 V1 -82.9(3) . . . . ?
C16 C29 O1 V1 -35.4(4) . . . . ?
C24 C29 O1 V1 148.0(3) . . . . ?
C43 C30 O2 V1 -37.0(4) . . . . ?
C31 C30 O2 V1 144.0(3) . . . . ?
C47 N4 V1 N3 -141.8(3) . . . . ?
C48 N4 V1 N3 47.7(3) . . . . ?
C47 N4 V1 O2 124.4(3) . . . . ?
C48 N4 V1 O2 -46.1(3) . . . . ?
C47 N4 V1 O1 -45.2(3) . . . . ?
C48 N4 V1 O1 144.3(3) . . . . ?
C47 N4 V1 N1 43.0(3) . . . . ?
C48 N4 V1 N1 -127.5(3) . . . . ?
C47 N4 V1 N2 12.5(7) . . . . ?
C48 N4 V1 N2 -158.0(5) . . . . ?
C45 N3 V1 N4 44.1(3) . . . . ?
C46 N3 V1 N4 -148.8(3) . . . . ?
C45 N3 V1 O2 140.5(3) . . . . ?
C46 N3 V1 O2 -52.4(3) . . . . ?
C45 N3 V1 O1 -49.1(3) . . . . ?
C46 N3 V1 O1 118.0(3) . . . . ?
C45 N3 V1 N1 -167.3(5) . . . . ?
C46 N3 V1 N1 -0.2(8) . . . . ?
C45 N3 V1 N2 -130.9(3) . . . . ?
C46 N3 V1 N2 36.2(3) . . . . ?
C30 O2 V1 N4 -39.3(3) . . . . ?
C30 O2 V1 N3 -137.2(3) . . . . ?
C30 O2 V1 O1 88.9(5) . . . . ?
C30 O2 V1 N1 50.3(3) . . . . ?
C30 O2 V1 N2 129.9(3) . . . . ?
C29 O1 V1 N4 -145.6(3) . . . . ?
C29 O1 V1 N3 -47.8(3) . . . . ?
C29 O1 V1 O2 85.9(5) . . . . ?
C29 O1 V1 N1 124.0(3) . . . . ?
C29 O1 V1 N2 44.3(2) . . . . ?
C44 N1 V1 N4 61.5(3) . . . . ?
C1 N1 V1 N4 -126.2(3) . . . . ?
C44 N1 V1 N3 -87.4(7) . . . . ?
C1 N1 V1 N3 84.9(7) . . . . ?
C44 N1 V1 O2 -34.5(3) . . . . ?
C1 N1 V1 O2 137.9(3) . . . . ?
C44 N1 V1 O1 153.8(3) . . . . ?
C1 N1 V1 O1 -33.9(2) . . . . ?
C44 N1 V1 N2 -124.5(3) . . . . ?
C1 N1 V1 N2 47.9(2) . . . . ?
C15 N2 V1 N4 -85.9(6) . . . . ?
C14 N2 V1 N4 83.8(6) . . . . ?
C15 N2 V1 N3 68.6(3) . . . . ?
C14 N2 V1 N3 -121.7(2) . . . . ?
C15 N2 V1 O2 161.5(3) . . . . ?
C14 N2 V1 O2 -28.8(2) . . . . ?
C15 N2 V1 O1 -27.3(3) . . . . ?
C14 N2 V1 O1 142.4(2) . . . . ?
C15 N2 V1 N1 -117.0(3) . . . . ?
C14 N2 V1 N1 52.7(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.826 1.000 668 164 ' '
