#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/24/7222483.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_7222483
loop_
_publ_author_name
'Redshaw, Carl'
'Walton, Mark'
'Elsegood, Mark Robert James'
'Prior, Timothy J.'
'Michiue, Kenji'
_publ_section_title
;
 Vanadium(V) tetra-phenolate complexes: Synthesis, structural studies and
 ethylene homo-(co-)polymerization capability
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA20177B
_journal_year                    2015
_chemical_formula_moiety
;
C76 H106 O8 V2
;
_chemical_formula_sum            'C76 H106 O8 V2'
_chemical_formula_weight         1249.49
_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
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.861(4)
_cell_angle_beta                 99.097(4)
_cell_angle_gamma                108.087(5)
_cell_formula_units_Z            1
_cell_length_a                   11.3476(8)
_cell_length_b                   12.2819(9)
_cell_length_c                   16.8097(11)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2127.4(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b22 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b22 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b22 (Rigaku, 20112)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Shldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9683
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
A multi-scan absorption correction was implemented
within Rigaku CrystalClear. 

Tma = 1; Tmin = 0.742
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0566
_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)+(0.0858P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                6948
_reflns_number_total             9683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra20177b2.cif
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222483
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 1.0128(2) 0.44827(18) 0.25984(13) 0.0152(4) Uani 1 1 d . . .
C2 C 0.9000(2) 0.36620(18) 0.20628(13) 0.0149(4) Uani 1 1 d . . .
C3 C 0.9021(2) 0.31678(19) 0.12486(13) 0.0168(4) Uani 1 1 d . . .
H3 H 0.8260 0.2599 0.0887 0.020 Uiso 1 1 calc R . .
C4 C 1.0121(2) 0.34831(19) 0.09507(14) 0.0177(5) Uani 1 1 d . A .
C5 C 1.1210(2) 0.4352(2) 0.14922(14) 0.0181(5) Uani 1 1 d . . .
H5 H 1.1962 0.4586 0.1291 0.022 Uiso 1 1 calc R . .
C6 C 1.1261(2) 0.48983(19) 0.23104(14) 0.0170(4) Uani 1 1 d . . .
C7 C 1.2426(2) 0.5947(2) 0.28510(14) 0.0206(5) Uani 1 1 d . . .
C8 C 1.2994(2) 0.5690(2) 0.36596(16) 0.0300(6) Uani 1 1 d . . .
H8A H 1.3144 0.4939 0.3525 0.045 Uiso 1 1 calc R . .
H8B H 1.2398 0.5636 0.4026 0.045 Uiso 1 1 calc R . .
H8C H 1.3803 0.6331 0.3943 0.045 Uiso 1 1 calc R . .
C9 C 1.2019(3) 0.7034(2) 0.30669(16) 0.0283(6) Uani 1 1 d . . .
H9A H 1.2767 0.7728 0.3374 0.042 Uiso 1 1 calc R . .
H9B H 1.1395 0.6882 0.3412 0.042 Uiso 1 1 calc R . .
H9C H 1.1635 0.7183 0.2552 0.042 Uiso 1 1 calc R . .
C10 C 1.3493(2) 0.6281(2) 0.23837(16) 0.0299(6) Uani 1 1 d . . .
H10A H 1.3803 0.5621 0.2256 0.045 Uiso 1 1 calc R . .
H10B H 1.4197 0.6984 0.2733 0.045 Uiso 1 1 calc R . .
H10C H 1.3161 0.6450 0.1864 0.045 Uiso 1 1 calc R . .
C11 C 1.0095(2) 0.2884(2) 0.00522(14) 0.0198(5) Uani 1 1 d D . .
C12A C 0.9767(4) 0.1542(3) -0.0037(2) 0.0320(5) Uiso 0.717(3) 1 d PD A 1
H12A H 0.8948 0.1216 0.0109 0.048 Uiso 0.717(3) 1 calc PR A 1
H12B H 1.0435 0.1410 0.0338 0.048 Uiso 0.717(3) 1 calc PR A 1
H12C H 0.9709 0.1148 -0.0613 0.048 Uiso 0.717(3) 1 calc PR A 1
C13A C 0.9073(4) 0.3086(4) -0.0553(2) 0.0320(5) Uiso 0.717(3) 1 d PD A 1
H13A H 0.8247 0.2783 -0.0411 0.048 Uiso 0.717(3) 1 calc PR A 1
H13B H 0.9018 0.2670 -0.1123 0.048 Uiso 0.717(3) 1 calc PR A 1
H13C H 0.9298 0.3936 -0.0512 0.048 Uiso 0.717(3) 1 calc PR A 1
C14A C 1.1365(4) 0.3357(3) -0.0183(2) 0.0320(5) Uiso 0.717(3) 1 d PD A 1
H14A H 1.1295 0.2946 -0.0757 0.048 Uiso 0.717(3) 1 calc PR A 1
H14B H 1.2027 0.3222 0.0194 0.048 Uiso 0.717(3) 1 calc PR A 1
H14C H 1.1589 0.4208 -0.0136 0.048 Uiso 0.717(3) 1 calc PR A 1
C12B C 1.0675(9) 0.1934(8) 0.0096(6) 0.0320(5) Uiso 0.283(3) 1 d PD A 2
H12D H 1.0672 0.1535 -0.0468 0.048 Uiso 0.283(3) 1 calc PR A 2
H12E H 1.0174 0.1354 0.0354 0.048 Uiso 0.283(3) 1 calc PR A 2
H12F H 1.1553 0.2296 0.0430 0.048 Uiso 0.283(3) 1 calc PR A 2
C13B C 0.8773(8) 0.2333(8) -0.0535(6) 0.0320(5) Uiso 0.283(3) 1 d PD A 2
H13D H 0.8844 0.1971 -0.1089 0.048 Uiso 0.283(3) 1 calc PR A 2
H13E H 0.8403 0.2949 -0.0574 0.048 Uiso 0.283(3) 1 calc PR A 2
H13F H 0.8224 0.1726 -0.0319 0.048 Uiso 0.283(3) 1 calc PR A 2
C14B C 1.0905(9) 0.3785(8) -0.0383(6) 0.0320(5) Uiso 0.283(3) 1 d PD A 2
H14D H 1.0864 0.3370 -0.0951 0.048 Uiso 0.283(3) 1 calc PR A 2
H14E H 1.1793 0.4122 -0.0066 0.048 Uiso 0.283(3) 1 calc PR A 2
H14F H 1.0560 0.4421 -0.0403 0.048 Uiso 0.283(3) 1 calc PR A 2
C15 C 0.7770(2) 0.33293(18) 0.23664(13) 0.0150(4) Uani 1 1 d . . .
H15 H 0.7966 0.3878 0.2930 0.018 Uiso 1 1 calc R . .
C16 C 0.6676(2) 0.35425(19) 0.18365(13) 0.0162(4) Uani 1 1 d . . .
C17 C 0.5428(2) 0.3021(2) 0.18988(15) 0.0218(5) Uani 1 1 d . . .
H17 H 0.5236 0.2437 0.2204 0.026 Uiso 1 1 calc R . .
C18 C 0.4454(2) 0.3354(2) 0.15131(15) 0.0267(5) Uani 1 1 d . . .
H18 H 0.3606 0.3004 0.1566 0.032 Uiso 1 1 calc R . .
C19 C 0.4720(3) 0.4191(2) 0.10561(15) 0.0288(6) Uani 1 1 d . . .
H19 H 0.4059 0.4417 0.0796 0.035 Uiso 1 1 calc R . .
C20 C 0.5952(3) 0.4693(2) 0.09806(15) 0.0288(6) Uani 1 1 d . . .
H20 H 0.6135 0.5259 0.0661 0.035 Uiso 1 1 calc R . .
C21 C 0.6926(2) 0.4379(2) 0.13684(14) 0.0228(5) Uani 1 1 d . . .
H21 H 0.7771 0.4738 0.1315 0.027 Uiso 1 1 calc R . .
C22 C 0.7750(2) 0.19329(18) 0.33090(13) 0.0157(4) Uani 1 1 d . . .
C23 C 0.7462(2) 0.0784(2) 0.34490(14) 0.0198(5) Uani 1 1 d . . .
C24 C 0.6928(2) -0.01690(19) 0.27428(14) 0.0214(5) Uani 1 1 d . . .
H24 H 0.6752 -0.0946 0.2818 0.026 Uiso 1 1 calc R . .
C25 C 0.6638(2) -0.00460(19) 0.19315(14) 0.0184(5) Uani 1 1 d . . .
C26 C 0.6867(2) 0.11021(19) 0.18376(14) 0.0174(5) Uani 1 1 d . . .
H26 H 0.6625 0.1210 0.1299 0.021 Uiso 1 1 calc R . .
C27 C 0.7435(2) 0.20848(19) 0.25043(13) 0.0158(4) Uani 1 1 d . . .
C28 C 0.6063(2) -0.1099(2) 0.11588(15) 0.0248(5) Uani 1 1 d . . .
C29 C 0.6105(3) -0.2263(2) 0.13486(16) 0.0294(6) Uani 1 1 d . . .
H29A H 0.6989 -0.2174 0.1578 0.044 Uiso 1 1 calc R . .
H29B H 0.5759 -0.2900 0.0834 0.044 Uiso 1 1 calc R . .
H29C H 0.5594 -0.2459 0.1755 0.044 Uiso 1 1 calc R . .
C30 C 0.4678(3) -0.1247(3) 0.0816(2) 0.0470(8) Uani 1 1 d . . .
H30A H 0.4181 -0.1444 0.1229 0.071 Uiso 1 1 calc R . .
H30B H 0.4325 -0.1884 0.0303 0.071 Uiso 1 1 calc R . .
H30C H 0.4640 -0.0506 0.0697 0.071 Uiso 1 1 calc R . .
C31 C 0.6839(3) -0.0871(2) 0.04942(17) 0.0413(8) Uani 1 1 d . . .
H31A H 0.6796 -0.0157 0.0330 0.062 Uiso 1 1 calc R . .
H31B H 0.6484 -0.1550 0.0006 0.062 Uiso 1 1 calc R . .
H31C H 0.7729 -0.0762 0.0724 0.062 Uiso 1 1 calc R . .
C32 C 0.7630(3) 0.0578(2) 0.43308(15) 0.0263(5) Uani 1 1 d . . .
C33 C 0.7293(3) -0.0753(2) 0.42969(17) 0.0417(8) Uani 1 1 d . . .
H33A H 0.7451 -0.0852 0.4864 0.063 Uiso 1 1 calc R . .
H33B H 0.7822 -0.1071 0.3983 0.063 Uiso 1 1 calc R . .
H33C H 0.6392 -0.1178 0.4021 0.063 Uiso 1 1 calc R . .
C34 C 0.9008(3) 0.1219(2) 0.48489(16) 0.0348(6) Uani 1 1 d . . .
H34A H 0.9190 0.2075 0.4993 0.052 Uiso 1 1 calc R . .
H34B H 0.9599 0.1039 0.4523 0.052 Uiso 1 1 calc R . .
H34C H 0.9113 0.0949 0.5360 0.052 Uiso 1 1 calc R . .
C35 C 0.6721(3) 0.1021(2) 0.47655(17) 0.0368(7) Uani 1 1 d . . .
H35A H 0.6959 0.1878 0.4833 0.055 Uiso 1 1 calc R . .
H35B H 0.6772 0.0850 0.5314 0.055 Uiso 1 1 calc R . .
H35C H 0.5847 0.0621 0.4428 0.055 Uiso 1 1 calc R . .
C41 C 0.7859(2) 0.5363(2) 0.44504(14) 0.0197(5) Uani 1 1 d . . .
H41A H 0.7492 0.5639 0.4912 0.024 Uiso 1 1 calc R . .
H41B H 0.7266 0.4565 0.4130 0.024 Uiso 1 1 calc R . .
C42 C 0.7977(2) 0.6199(2) 0.38866(15) 0.0240(5) Uani 1 1 d . . .
H42A H 0.8427 0.5978 0.3459 0.029 Uiso 1 1 calc R . .
H42B H 0.8484 0.7018 0.4218 0.029 Uiso 1 1 calc R . .
C43 C 0.6655(3) 0.6146(2) 0.34613(16) 0.0312(6) Uani 1 1 d . . .
H43A H 0.6153 0.5335 0.3135 0.047 Uiso 1 1 calc R . .
H43B H 0.6745 0.6682 0.3092 0.047 Uiso 1 1 calc R . .
H43C H 0.6220 0.6387 0.3885 0.047 Uiso 1 1 calc R . .
O1 O 1.00981(14) 0.49084(13) 0.34115(9) 0.0164(3) Uani 1 1 d . . .
O2 O 0.83231(15) 0.29400(13) 0.39624(9) 0.0170(3) Uani 1 1 d . . .
O3 O 1.06457(16) 0.31441(14) 0.38207(10) 0.0213(4) Uani 1 1 d . . .
O4 O 0.90777(14) 0.52860(13) 0.47953(9) 0.0162(3) Uani 1 1 d . . .
V1 V 0.99278(4) 0.39974(3) 0.41474(2) 0.01455(11) 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'
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'
N N 0.0061 0.0033 '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
O1 C1 C2 117.72(19) . .
O1 C1 C6 120.83(19) . .
C2 C1 C6 121.41(19) . .
C3 C2 C1 118.9(2) . .
C3 C2 C15 121.0(2) . .
C1 C2 C15 120.16(19) . .
C4 C3 C2 122.0(2) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 117.3(2) . .
C3 C4 C11 119.7(2) . .
C5 C4 C11 123.1(2) . .
C6 C5 C4 124.1(2) . .
C6 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
C5 C6 C1 116.0(2) . .
C5 C6 C7 122.4(2) . .
C1 C6 C7 121.42(19) . .
C6 C7 C10 111.72(19) . .
C6 C7 C8 112.35(19) . .
C10 C7 C8 107.4(2) . .
C6 C7 C9 108.47(19) . .
C10 C7 C9 107.1(2) . .
C8 C7 C9 109.60(19) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12B C11 C14A 75.6(4) . .
C12B C11 C13B 109.3(5) . .
C14A C11 C13B 127.1(4) . .
C12B C11 C13A 137.4(4) . .
C14A C11 C13A 108.5(2) . .
C13B C11 C13A 33.8(3) . .
C12B C11 C4 107.5(4) . .
C14A C11 C4 112.9(2) . .
C13B C11 C4 114.9(4) . .
C13A C11 C4 109.1(2) . .
C12B C11 C12A 36.6(4) . .
C14A C11 C12A 108.0(2) . .
C13B C11 C12A 76.4(4) . .
C13A C11 C12A 109.4(3) . .
C4 C11 C12A 108.9(2) . .
C12B C11 C14B 108.1(5) . .
C14A C11 C14B 34.4(3) . .
C13B C11 C14B 104.7(5) . .
C13A C11 C14B 77.1(4) . .
C4 C11 C14B 112.0(4) . .
C12A C11 C14B 133.4(4) . .
C11 C12A H12A 109.5 . .
C11 C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C11 C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C11 C13A H13A 109.5 . .
C11 C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C11 C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C11 C14A H14A 109.5 . .
C11 C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C11 C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C11 C12B H12D 109.5 . .
C11 C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11 C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C11 C13B H13D 109.5 . .
C11 C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C11 C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C11 C14B H14D 109.5 . .
C11 C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C11 C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C2 C15 C27 110.35(16) . .
C2 C15 C16 113.66(17) . .
C27 C15 C16 114.45(18) . .
C2 C15 H15 105.9 . .
C27 C15 H15 105.9 . .
C16 C15 H15 105.9 . .
C17 C16 C21 118.6(2) . .
C17 C16 C15 120.27(19) . .
C21 C16 C15 120.6(2) . .
C16 C17 C18 120.3(2) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 120.3(2) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C20 C19 C18 119.6(2) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 120.5(2) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C16 120.7(2) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
O2 C22 C27 117.84(18) . .
O2 C22 C23 121.18(19) . .
C27 C22 C23 121.0(2) . .
C24 C23 C22 116.4(2) . .
C24 C23 C32 121.0(2) . .
C22 C23 C32 122.5(2) . .
C23 C24 C25 123.9(2) . .
C23 C24 H24 118.0 . .
C25 C24 H24 118.0 . .
C26 C25 C24 117.1(2) . .
C26 C25 C28 119.4(2) . .
C24 C25 C28 123.5(2) . .
C27 C26 C25 122.0(2) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C26 C27 C22 119.47(19) . .
C26 C27 C15 120.41(19) . .
C22 C27 C15 120.07(19) . .
C30 C28 C29 108.8(2) . .
C30 C28 C25 109.3(2) . .
C29 C28 C25 112.52(19) . .
C30 C28 C31 110.1(2) . .
C29 C28 C31 106.7(2) . .
C25 C28 C31 109.4(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 . .
C35 C32 C34 109.8(2) . .
C35 C32 C23 108.3(2) . .
C34 C32 C23 112.1(2) . .
C35 C32 C33 108.0(2) . .
C34 C32 C33 107.2(2) . .
C23 C32 C33 111.3(2) . .
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 . .
O4 C41 C42 112.29(19) . .
O4 C41 H41A 109.1 . .
C42 C41 H41A 109.1 . .
O4 C41 H41B 109.1 . .
C42 C41 H41B 109.1 . .
H41A C41 H41B 107.9 . .
C41 C42 C43 110.4(2) . .
C41 C42 H42A 109.6 . .
C43 C42 H42A 109.6 . .
C41 C42 H42B 109.6 . .
C43 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C1 O1 V1 122.64(12) . .
C22 O2 V1 126.04(13) . .
C41 O4 V1 127.10(12) . 2_766
C41 O4 V1 124.08(12) . .
V1 O4 V1 108.23(6) 2_766 .
O3 V1 O1 100.19(7) . .
O3 V1 O2 100.58(8) . .
O1 V1 O2 113.14(7) . .
O3 V1 O4 100.35(7) . 2_766
O1 V1 O4 115.74(7) . 2_766
O2 V1 O4 121.56(7) . 2_766
O3 V1 O4 172.06(7) . .
O1 V1 O4 84.55(6) . .
O2 V1 O4 83.19(6) . .
O4 V1 O4 71.77(6) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.378(2) .
C1 C2 1.399(3) .
C1 C6 1.425(3) .
C2 C3 1.396(3) .
C2 C15 1.525(3) .
C3 C4 1.389(3) .
C3 H3 0.9500 .
C4 C5 1.398(3) .
C4 C11 1.542(3) .
C5 C6 1.396(3) .
C5 H5 0.9500 .
C6 C7 1.535(3) .
C7 C10 1.538(3) .
C7 C8 1.541(3) .
C7 C9 1.543(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12B 1.514(8) .
C11 C14A 1.522(4) .
C11 C13B 1.527(8) .
C11 C13A 1.530(4) .
C11 C12A 1.545(4) .
C11 C14B 1.578(8) .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15 C27 1.528(3) .
C15 C16 1.531(3) .
C15 H15 1.0000 .
C16 C17 1.392(3) .
C16 C21 1.396(3) .
C17 C18 1.402(3) .
C17 H17 0.9500 .
C18 C19 1.384(4) .
C18 H18 0.9500 .
C19 C20 1.378(4) .
C19 H19 0.9500 .
C20 C21 1.388(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 O2 1.386(2) .
C22 C27 1.406(3) .
C22 C23 1.421(3) .
C23 C24 1.398(3) .
C23 C32 1.542(3) .
C24 C25 1.399(3) .
C24 H24 0.9500 .
C25 C26 1.396(3) .
C25 C28 1.536(3) .
C26 C27 1.381(3) .
C26 H26 0.9500 .
C28 C30 1.527(4) .
C28 C29 1.536(3) .
C28 C31 1.542(4) .
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 C35 1.527(4) .
C32 C34 1.540(4) .
C32 C33 1.546(3) .
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 .
C41 O4 1.451(2) .
C41 C42 1.514(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.532(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O1 V1 1.8117(15) .
O2 V1 1.8165(16) .
O3 V1 1.5869(15) .
O4 V1 1.8348(15) 2_766
O4 V1 2.2917(14) .
V1 O4 1.8348(15) 2_766
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
O1 C1 C2 C3 -176.53(17) . .
C6 C1 C2 C3 5.6(3) . .
O1 C1 C2 C15 4.1(3) . .
C6 C1 C2 C15 -173.75(18) . .
C1 C2 C3 C4 -1.2(3) . .
C15 C2 C3 C4 178.07(18) . .
C2 C3 C4 C5 -2.1(3) . .
C2 C3 C4 C11 178.44(18) . .
C3 C4 C5 C6 1.3(3) . .
C11 C4 C5 C6 -179.3(2) . .
C4 C5 C6 C1 2.7(3) . .
C4 C5 C6 C7 -172.7(2) . .
O1 C1 C6 C5 175.97(18) . .
C2 C1 C6 C5 -6.2(3) . .
O1 C1 C6 C7 -8.5(3) . .
C2 C1 C6 C7 169.35(19) . .
C5 C6 C7 C10 -1.0(3) . .
C1 C6 C7 C10 -176.2(2) . .
C5 C6 C7 C8 -121.8(2) . .
C1 C6 C7 C8 62.9(3) . .
C5 C6 C7 C9 116.9(2) . .
C1 C6 C7 C9 -58.4(3) . .
C3 C4 C11 C12B -100.4(4) . .
C5 C4 C11 C12B 80.2(5) . .
C3 C4 C11 C14A 178.2(2) . .
C5 C4 C11 C14A -1.2(3) . .
C3 C4 C11 C13B 21.5(5) . .
C5 C4 C11 C13B -157.9(4) . .
C3 C4 C11 C13A 57.6(3) . .
C5 C4 C11 C13A -121.9(3) . .
C3 C4 C11 C12A -61.8(3) . .
C5 C4 C11 C12A 118.7(3) . .
C3 C4 C11 C14B 140.9(4) . .
C5 C4 C11 C14B -38.5(4) . .
C3 C2 C15 C27 74.0(2) . .
C1 C2 C15 C27 -106.7(2) . .
C3 C2 C15 C16 -56.1(2) . .
C1 C2 C15 C16 123.2(2) . .
C2 C15 C16 C17 163.90(19) . .
C27 C15 C16 C17 35.8(3) . .
C2 C15 C16 C21 -24.6(3) . .
C27 C15 C16 C21 -152.63(19) . .
C21 C16 C17 C18 -1.4(3) . .
C15 C16 C17 C18 170.3(2) . .
C16 C17 C18 C19 1.0(4) . .
C17 C18 C19 C20 0.2(4) . .
C18 C19 C20 C21 -0.9(4) . .
C19 C20 C21 C16 0.5(4) . .
C17 C16 C21 C20 0.7(3) . .
C15 C16 C21 C20 -171.0(2) . .
O2 C22 C23 C24 -177.7(2) . .
C27 C22 C23 C24 3.8(3) . .
O2 C22 C23 C32 6.8(3) . .
C27 C22 C23 C32 -171.8(2) . .
C22 C23 C24 C25 -1.9(4) . .
C32 C23 C24 C25 173.7(2) . .
C23 C24 C25 C26 -2.0(4) . .
C23 C24 C25 C28 179.4(2) . .
C24 C25 C26 C27 4.3(3) . .
C28 C25 C26 C27 -177.0(2) . .
C25 C26 C27 C22 -2.6(3) . .
C25 C26 C27 C15 174.87(19) . .
O2 C22 C27 C26 179.75(19) . .
C23 C22 C27 C26 -1.7(3) . .
O2 C22 C27 C15 2.3(3) . .
C23 C22 C27 C15 -179.12(19) . .
C2 C15 C27 C26 -79.2(2) . .
C16 C15 C27 C26 50.6(3) . .
C2 C15 C27 C22 98.3(2) . .
C16 C15 C27 C22 -132.0(2) . .
C26 C25 C28 C30 -69.7(3) . .
C24 C25 C28 C30 108.8(3) . .
C26 C25 C28 C29 169.4(2) . .
C24 C25 C28 C29 -12.1(3) . .
C26 C25 C28 C31 50.9(3) . .
C24 C25 C28 C31 -130.6(2) . .
C24 C23 C32 C35 -111.9(3) . .
C22 C23 C32 C35 63.5(3) . .
C24 C23 C32 C34 126.8(2) . .
C22 C23 C32 C34 -57.9(3) . .
C24 C23 C32 C33 6.7(3) . .
C22 C23 C32 C33 -177.9(2) . .
O4 C41 C42 C43 173.62(18) . .
C2 C1 O1 V1 69.6(2) . .
C6 C1 O1 V1 -112.53(19) . .
C27 C22 O2 V1 -69.5(2) . .
C23 C22 O2 V1 111.9(2) . .
C42 C41 O4 V1 102.56(19) . 2_766
C42 C41 O4 V1 -87.3(2) . .
C1 O1 V1 O3 32.23(17) . .
C1 O1 V1 O2 -74.02(16) . .
C1 O1 V1 O4 139.05(15) . 2_766
C1 O1 V1 O4 -154.21(16) . .
C22 O2 V1 O3 -34.08(17) . .
C22 O2 V1 O1 71.92(16) . .
C22 O2 V1 O4 -143.31(15) . 2_766
C22 O2 V1 O4 153.00(16) . .
C41 O4 V1 O3 -164.1(5) . .
V1 O4 V1 O3 7.6(6) 2_766 .
C41 O4 V1 O1 68.84(16) . .
V1 O4 V1 O1 -119.39(8) 2_766 .
C41 O4 V1 O2 -45.31(15) . .
V1 O4 V1 O2 126.47(8) 2_766 .
C41 O4 V1 O4 -171.77(19) . 2_766
V1 O4 V1 O4 0.0 2_766 2_766
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 0.500 0.500 522 53 ' '
