#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015479.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_7015479
loop_
_publ_author_name
'Mu, Jing-Shan'
'Wang, Yong-Xia'
'Li, Bai-Xiang'
'Li, Yue-Sheng'
_publ_section_title
;
 Synthesis of vanadium(III) complexes bearing iminopyrrolyl ligands and
 their role as thermal robust ethylene (co)polymerization catalysts.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3490
_journal_page_last               3497
_journal_paper_doi               10.1039/c0dt01650k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C38 H54 Cl2 N3 O2 V'
_chemical_formula_weight         706.68
_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                95.5610(10)
_cell_angle_beta                 106.3050(10)
_cell_angle_gamma                90.2220(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3696(7)
_cell_length_b                   15.8826(12)
_cell_length_c                   16.5052(13)
_cell_measurement_temperature    185(2)
_cell_volume                     2345.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13264
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.8952
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                6449
_reflns_number_total             9045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01650k.txt
_cod_data_source_block           t129
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015479
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
V1 V 0.47104(4) 0.09695(2) 0.22659(2) 0.02658(12) Uani 1 1 d . . .
Cl1 Cl 0.38998(7) -0.00704(4) 0.11123(4) 0.03853(17) Uani 1 1 d . . .
Cl2 Cl 0.28931(7) 0.19274(4) 0.17510(4) 0.03958(17) Uani 1 1 d . . .
N1 N 0.64711(19) 0.03159(11) 0.30045(11) 0.0251(4) Uani 1 1 d . . .
N2 N 0.5495(2) 0.18632(11) 0.33844(11) 0.0272(4) Uani 1 1 d . . .
N3 N 0.7519(2) -0.17669(12) 0.23093(11) 0.0305(4) Uani 1 1 d . . .
O1 O 0.33327(17) 0.03658(10) 0.28143(10) 0.0338(4) Uani 1 1 d . . .
O2 O 0.61566(17) 0.14224(10) 0.16725(9) 0.0337(4) Uani 1 1 d . B .
C1 C 0.7207(2) 0.07926(14) 0.37537(13) 0.0265(5) Uani 1 1 d . . .
C2 C 0.8384(3) 0.03551(15) 0.42218(14) 0.0317(5) Uani 1 1 d . . .
H2A H 0.9056 0.0547 0.4757 0.038 Uiso 1 1 calc R . .
C3 C 0.8381(3) -0.04192(15) 0.37508(14) 0.0298(5) Uani 1 1 d . . .
H3B H 0.9051 -0.0862 0.3905 0.036 Uiso 1 1 calc R . .
C4 C 0.7211(2) -0.04237(14) 0.30109(13) 0.0259(5) Uani 1 1 d . . .
C5 C 0.6647(2) 0.15978(14) 0.39263(14) 0.0290(5) Uani 1 1 d . . .
H5A H 0.7116 0.1941 0.4437 0.035 Uiso 1 1 calc R . .
C6 C 0.4966(3) 0.26897(15) 0.36096(14) 0.0326(5) Uani 1 1 d . . .
C7 C 0.5551(3) 0.34106(16) 0.33834(15) 0.0406(6) Uani 1 1 d . . .
C8 C 0.5103(4) 0.41957(17) 0.36603(18) 0.0531(8) Uani 1 1 d . . .
H8A H 0.5508 0.4696 0.3527 0.064 Uiso 1 1 calc R . .
C9 C 0.4090(4) 0.42625(19) 0.41204(18) 0.0562(8) Uani 1 1 d . . .
H9A H 0.3798 0.4804 0.4302 0.067 Uiso 1 1 calc R . .
C10 C 0.3498(3) 0.35404(18) 0.43187(17) 0.0485(7) Uani 1 1 d . . .
H10A H 0.2793 0.3591 0.4636 0.058 Uiso 1 1 calc R . .
C11 C 0.3909(3) 0.27417(16) 0.40658(15) 0.0371(6) Uani 1 1 d . . .
C12 C 0.6648(4) 0.33606(18) 0.28586(19) 0.0546(8) Uani 1 1 d . . .
H12A H 0.6682 0.2754 0.2640 0.066 Uiso 1 1 calc R . .
C13 C 0.8204(4) 0.3636(3) 0.3404(3) 0.0878(12) Uani 1 1 d . . .
H13A H 0.8490 0.3299 0.3888 0.132 Uiso 1 1 calc R . .
H13B H 0.8218 0.4236 0.3611 0.132 Uiso 1 1 calc R . .
H13C H 0.8909 0.3550 0.3066 0.132 Uiso 1 1 calc R . .
C14 C 0.6139(5) 0.3866(2) 0.2089(2) 0.0813(11) Uani 1 1 d . . .
H14A H 0.5134 0.3671 0.1754 0.122 Uiso 1 1 calc R . .
H14B H 0.6824 0.3781 0.1738 0.122 Uiso 1 1 calc R . .
H14C H 0.6134 0.4469 0.2283 0.122 Uiso 1 1 calc R . .
C15 C 0.3231(3) 0.19676(17) 0.42955(18) 0.0456(7) Uani 1 1 d . . .
H15A H 0.3449 0.1468 0.3936 0.055 Uiso 1 1 calc R . .
C16 C 0.1539(3) 0.2002(2) 0.4111(2) 0.0754(11) Uani 1 1 d . . .
H16A H 0.1099 0.2096 0.3515 0.113 Uiso 1 1 calc R . .
H16B H 0.1289 0.2466 0.4478 0.113 Uiso 1 1 calc R . .
H16C H 0.1147 0.1465 0.4220 0.113 Uiso 1 1 calc R . .
C17 C 0.3946(4) 0.1824(2) 0.5216(2) 0.0770(11) Uani 1 1 d . . .
H17A H 0.5027 0.1804 0.5322 0.116 Uiso 1 1 calc R . .
H17B H 0.3564 0.1288 0.5334 0.116 Uiso 1 1 calc R . .
H17C H 0.3708 0.2289 0.5587 0.116 Uiso 1 1 calc R . .
C18 C 0.6754(3) -0.11093(14) 0.23272(14) 0.0289(5) Uani 1 1 d . . .
H18A H 0.5864 -0.1063 0.1885 0.035 Uiso 1 1 calc R . .
C19 C 0.6930(3) -0.24189(15) 0.16331(14) 0.0324(5) Uani 1 1 d . . .
C20 C 0.7599(3) -0.25225(16) 0.09679(15) 0.0370(6) Uani 1 1 d . . .
C21 C 0.7017(3) -0.31638(18) 0.03176(16) 0.0482(7) Uani 1 1 d . . .
H21A H 0.7425 -0.3236 -0.0150 0.058 Uiso 1 1 calc R . .
C22 C 0.5862(4) -0.36978(18) 0.03358(18) 0.0550(8) Uani 1 1 d . . .
H22A H 0.5482 -0.4128 -0.0117 0.066 Uiso 1 1 calc R . .
C23 C 0.5266(3) -0.36060(17) 0.10074(18) 0.0502(7) Uani 1 1 d . . .
H23A H 0.4484 -0.3983 0.1020 0.060 Uiso 1 1 calc R . .
C24 C 0.5787(3) -0.29675(15) 0.16743(15) 0.0378(6) Uani 1 1 d . . .
C25 C 0.8880(3) -0.19382(18) 0.09781(16) 0.0434(7) Uani 1 1 d . . .
H25A H 0.9478 -0.1810 0.1584 0.052 Uiso 1 1 calc R . .
C26 C 0.9932(4) -0.2332(2) 0.0490(2) 0.0677(9) Uani 1 1 d . . .
H26A H 1.0280 -0.2870 0.0706 0.102 Uiso 1 1 calc R . .
H26B H 1.0787 -0.1944 0.0567 0.102 Uiso 1 1 calc R . .
H26C H 0.9399 -0.2433 -0.0115 0.102 Uiso 1 1 calc R . .
C27 C 0.8357(3) -0.10924(18) 0.06426(17) 0.0500(7) Uani 1 1 d . . .
H27A H 0.7699 -0.0833 0.0958 0.075 Uiso 1 1 calc R . .
H27B H 0.7816 -0.1190 0.0039 0.075 Uiso 1 1 calc R . .
H27C H 0.9221 -0.0713 0.0717 0.075 Uiso 1 1 calc R . .
C28 C 0.5126(3) -0.28843(17) 0.24163(18) 0.0449(7) Uani 1 1 d . . .
H28A H 0.5765 -0.2462 0.2860 0.054 Uiso 1 1 calc R . .
C29 C 0.3564(4) -0.2544(2) 0.2175(2) 0.0721(10) Uani 1 1 d . . .
H29A H 0.3578 -0.2008 0.1928 0.108 Uiso 1 1 calc R . .
H29B H 0.3215 -0.2450 0.2682 0.108 Uiso 1 1 calc R . .
H29C H 0.2894 -0.2955 0.1759 0.108 Uiso 1 1 calc R . .
C30 C 0.5147(4) -0.37143(19) 0.2816(2) 0.0592(8) Uani 1 1 d . . .
H30A H 0.6164 -0.3919 0.2974 0.089 Uiso 1 1 calc R . .
H30B H 0.4491 -0.4137 0.2408 0.089 Uiso 1 1 calc R . .
H30C H 0.4800 -0.3619 0.3324 0.089 Uiso 1 1 calc R . .
C31 C 0.3786(3) -0.02090(17) 0.34743(17) 0.0417(6) Uani 1 1 d . . .
H31A H 0.4435 0.0091 0.4004 0.050 Uiso 1 1 calc R . .
H31B H 0.4326 -0.0690 0.3287 0.050 Uiso 1 1 calc R . .
C32 C 0.2346(3) -0.0511(2) 0.36050(19) 0.0529(8) Uani 1 1 d . . .
H32A H 0.2441 -0.1075 0.3818 0.063 Uiso 1 1 calc R . .
H32B H 0.2014 -0.0107 0.4005 0.063 Uiso 1 1 calc R . .
C33 C 0.1302(3) -0.0546(2) 0.27214(19) 0.0554(8) Uani 1 1 d . . .
H33A H 0.1445 -0.1062 0.2369 0.066 Uiso 1 1 calc R . .
H33B H 0.0252 -0.0536 0.2734 0.066 Uiso 1 1 calc R . .
C34 C 0.1721(3) 0.02268(19) 0.23936(17) 0.0493(7) Uani 1 1 d . . .
H34A H 0.1524 0.0142 0.1769 0.059 Uiso 1 1 calc R . .
H34B H 0.1157 0.0716 0.2541 0.059 Uiso 1 1 calc R . .
C35 C 0.7768(3) 0.13107(19) 0.18829(18) 0.0486(7) Uani 1 1 d . . .
H35A H 0.7984 0.0714 0.1739 0.058 Uiso 1 1 calc R A 1
H35B H 0.8236 0.1466 0.2496 0.058 Uiso 1 1 calc R A 1
C36 C 0.8336(8) 0.1868(10) 0.1381(7) 0.051(3) Uani 0.440(17) 1 d P B 1
H36A H 0.9201 0.1621 0.1222 0.062 Uiso 0.440(17) 1 calc PR B 1
H36B H 0.8639 0.2431 0.1700 0.062 Uiso 0.440(17) 1 calc PR B 1
C36' C 0.8158(7) 0.1413(7) 0.1039(6) 0.048(2) Uani 0.560(17) 1 d P B 2
H36C H 0.9153 0.1691 0.1154 0.057 Uiso 0.560(17) 1 calc PR B 2
H36D H 0.8147 0.0856 0.0711 0.057 Uiso 0.560(17) 1 calc PR B 2
C37 C 0.7014(3) 0.1936(2) 0.05865(19) 0.0579(8) Uani 1 1 d . . .
H37A H 0.6931 0.2527 0.0438 0.070 Uiso 1 1 calc R B 1
H37B H 0.7154 0.1567 0.0098 0.070 Uiso 1 1 calc R B 1
C38 C 0.5650(3) 0.1662(2) 0.07961(16) 0.0504(7) Uani 1 1 d . B .
H38A H 0.4946 0.2129 0.0761 0.061 Uiso 1 1 calc R . .
H38B H 0.5147 0.1173 0.0398 0.061 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O2 V1 O1 172.79(7) . . ?
O2 V1 N1 88.64(7) . . ?
O1 V1 N1 87.38(7) . . ?
O2 V1 N2 93.82(7) . . ?
O1 V1 N2 91.28(7) . . ?
N1 V1 N2 78.65(7) . . ?
O2 V1 Cl2 93.93(5) . . ?
O1 V1 Cl2 91.40(5) . . ?
N1 V1 Cl2 165.75(5) . . ?
N2 V1 Cl2 87.19(5) . . ?
O2 V1 Cl1 88.21(5) . . ?
O1 V1 Cl1 86.42(5) . . ?
N1 V1 Cl1 98.24(5) . . ?
N2 V1 Cl1 176.23(5) . . ?
Cl2 V1 Cl1 95.85(3) . . ?
C4 N1 C1 105.35(18) . . ?
C4 N1 V1 142.74(14) . . ?
C1 N1 V1 111.87(14) . . ?
C5 N2 C6 116.75(18) . . ?
C5 N2 V1 111.99(15) . . ?
C6 N2 V1 131.25(14) . . ?
C18 N3 C19 116.9(2) . . ?
C31 O1 C34 108.74(18) . . ?
C31 O1 V1 126.32(14) . . ?
C34 O1 V1 122.03(14) . . ?
C35 O2 C38 107.93(18) . . ?
C35 O2 V1 127.26(15) . . ?
C38 O2 V1 122.00(14) . . ?
N1 C1 C2 110.8(2) . . ?
N1 C1 C5 117.7(2) . . ?
C2 C1 C5 131.5(2) . . ?
C1 C2 C3 106.2(2) . . ?
C1 C2 H2A 126.9 . . ?
C3 C2 H2A 126.9 . . ?
C4 C3 C2 107.1(2) . . ?
C4 C3 H3B 126.4 . . ?
C2 C3 H3B 126.4 . . ?
N1 C4 C3 110.54(19) . . ?
N1 C4 C18 122.3(2) . . ?
C3 C4 C18 127.1(2) . . ?
N2 C5 C1 119.7(2) . . ?
N2 C5 H5A 120.1 . . ?
C1 C5 H5A 120.1 . . ?
C7 C6 C11 121.7(2) . . ?
C7 C6 N2 119.2(2) . . ?
C11 C6 N2 119.1(2) . . ?
C6 C7 C8 117.8(2) . . ?
C6 C7 C12 122.2(2) . . ?
C8 C7 C12 120.0(2) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C6 C11 C10 117.8(2) . . ?
C6 C11 C15 122.5(2) . . ?
C10 C11 C15 119.7(2) . . ?
C7 C12 C13 110.8(3) . . ?
C7 C12 C14 111.5(3) . . ?
C13 C12 C14 111.9(3) . . ?
C7 C12 H12A 107.4 . . ?
C13 C12 H12A 107.4 . . ?
C14 C12 H12A 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 111.0(2) . . ?
C11 C15 C16 112.8(3) . . ?
C17 C15 C16 110.7(3) . . ?
C11 C15 H15A 107.4 . . ?
C17 C15 H15A 107.4 . . ?
C16 C15 H15A 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C4 121.6(2) . . ?
N3 C18 H18A 119.2 . . ?
C4 C18 H18A 119.2 . . ?
C24 C19 C20 121.8(2) . . ?
C24 C19 N3 119.9(2) . . ?
C20 C19 N3 118.2(2) . . ?
C19 C20 C21 117.4(2) . . ?
C19 C20 C25 119.5(2) . . ?
C21 C20 C25 123.1(2) . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C19 C24 C23 118.0(2) . . ?
C19 C24 C28 121.7(2) . . ?
C23 C24 C28 120.3(2) . . ?
C20 C25 C27 112.4(2) . . ?
C20 C25 C26 113.6(2) . . ?
C27 C25 C26 109.1(2) . . ?
C20 C25 H25A 107.2 . . ?
C27 C25 H25A 107.2 . . ?
C26 C25 H25A 107.2 . . ?
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 . . ?
C24 C28 C29 112.1(2) . . ?
C24 C28 C30 112.2(2) . . ?
C29 C28 C30 110.8(2) . . ?
C24 C28 H28A 107.2 . . ?
C29 C28 H28A 107.2 . . ?
C30 C28 H28A 107.2 . . ?
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 . . ?
O1 C31 C32 104.5(2) . . ?
O1 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C33 C32 C31 102.0(2) . . ?
C33 C32 H32A 111.4 . . ?
C31 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C31 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
C34 C33 C32 103.5(2) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.0 . . ?
O1 C34 C33 104.9(2) . . ?
O1 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
O1 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
O2 C35 C36 106.5(4) . . ?
O2 C35 C36' 104.3(3) . . ?
C36 C35 C36' 32.8(4) . . ?
O2 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
C36' C35 H35A 81.4 . . ?
O2 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C36' C35 H35B 136.8 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 C37 104.2(6) . . ?
C35 C36 H36A 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C37 C36' C35 104.6(4) . . ?
C37 C36' H36C 110.8 . . ?
C35 C36' H36C 110.8 . . ?
C37 C36' H36D 110.8 . . ?
C35 C36' H36D 110.8 . . ?
H36C C36' H36D 108.9 . . ?
C36' C37 C38 104.3(3) . . ?
C36' C37 C36 33.2(3) . . ?
C38 C37 C36 107.0(3) . . ?
C36' C37 H37A 137.2 . . ?
C38 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C36' C37 H37B 81.1 . . ?
C38 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O2 C38 C37 106.0(2) . . ?
O2 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
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 O2 2.0462(15) . ?
V1 O1 2.0543(15) . ?
V1 N1 2.1012(19) . ?
V1 N2 2.1646(18) . ?
V1 Cl2 2.3225(7) . ?
V1 Cl1 2.3450(7) . ?
N1 C4 1.366(3) . ?
N1 C1 1.383(3) . ?
N2 C5 1.295(3) . ?
N2 C6 1.456(3) . ?
N3 C18 1.272(3) . ?
N3 C19 1.431(3) . ?
O1 C31 1.462(3) . ?
O1 C34 1.480(3) . ?
O2 C35 1.466(3) . ?
O2 C38 1.478(3) . ?
C1 C2 1.388(3) . ?
C1 C5 1.418(3) . ?
C2 C3 1.389(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3B 0.9500 . ?
C4 C18 1.459(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(3) . ?
C6 C11 1.401(3) . ?
C7 C8 1.393(4) . ?
C7 C12 1.516(4) . ?
C8 C9 1.370(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9500 . ?
C11 C15 1.509(4) . ?
C12 C13 1.520(5) . ?
C12 C14 1.531(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.519(4) . ?
C15 C16 1.530(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9500 . ?
C19 C24 1.398(3) . ?
C19 C20 1.407(3) . ?
C20 C21 1.394(4) . ?
C20 C25 1.510(4) . ?
C21 C22 1.381(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.371(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.399(4) . ?
C23 H23A 0.9500 . ?
C24 C28 1.516(4) . ?
C25 C27 1.532(4) . ?
C25 C26 1.538(4) . ?
C25 H25A 1.0000 . ?
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 C29 1.520(4) . ?
C28 C30 1.528(4) . ?
C28 H28A 1.0000 . ?
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 C32 1.508(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.507(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.483(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.464(8) . ?
C35 C36' 1.558(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.543(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36' C37 1.441(7) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37 C38 1.488(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
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 0.000 0.500 0.624 604 137 ' '
