#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002600.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_7002600
loop_
_publ_author_name
'Homden, Damien'
'Redshaw, Carl'
'Warford, Lee'
'Hughes, David L.'
'Wright, Joseph A.'
'Dale, Sophie H.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 Synthesis, structure and ethylene polymerisation behaviour of
 vanadium(iv and v) complexes bearing chelating aryloxides
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8900
_journal_page_last               8910
_journal_paper_doi               10.1039/b901810g
_journal_year                    2009
_chemical_formula_moiety         'C80 H110 O8 V2, 3(C2 H3 N)'
_chemical_formula_structural     '[{VO(tBu-(C6H2-tBu,O-CH2-)3-tBu)}2].3(MeCN)'
_chemical_formula_sum            'C86 H119 N3 O8 V2'
_chemical_formula_weight         1424.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.323(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5098(8)
_cell_length_b                   19.2536(11)
_cell_length_c                   28.7880(17)
_cell_measurement_reflns_used    52327
_cell_measurement_temperature    180(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.69
_cell_volume                     8582.2(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_molecular_graphics    'CAMERON (Watkin et al, 1993)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52327
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS V2.10; Sheldrick, 2003)'
_exptl_crystal_colour            'very dark'
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+10.1069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                7118
_reflns_number_total             9782
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b901810g.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.54511(10) 0.39541(9) 0.12746(6) 0.0307(4) Uani 1 1 d . . .
C1A C 0.37218(14) 0.37034(12) 0.37432(8) 0.0270(5) Uani 1 1 d . . .
C2A C 0.33128(15) 0.36933(13) 0.41673(8) 0.0321(5) Uani 1 1 d . . .
C3A C 0.24496(17) 0.34797(14) 0.41431(9) 0.0376(6) Uani 1 1 d . . .
H3A H 0.2164 0.3463 0.4418 0.045 Uiso 1 1 calc R . .
C4A C 0.19886(16) 0.32892(13) 0.37307(10) 0.0361(6) Uani 1 1 d . A .
C5A C 0.24230(15) 0.33095(12) 0.33217(9) 0.0307(5) Uani 1 1 d . . .
H5A H 0.2133 0.3181 0.3043 0.037 Uiso 1 1 calc R . .
C6A C 0.32847(14) 0.35182(11) 0.33206(8) 0.0266(5) Uani 1 1 d . . .
C41A C 0.10204(18) 0.31135(18) 0.37263(11) 0.0500(8) Uani 1 1 d . . .
C42A C 0.0537(3) 0.3807(3) 0.3826(2) 0.0724(14) Uani 0.80 1 d P A 1
H42A H 0.0649 0.4142 0.3590 0.109 Uiso 0.80 1 calc PR A 1
H42B H 0.0737 0.3985 0.4125 0.109 Uiso 0.80 1 calc PR A 1
H42C H -0.0073 0.3721 0.3825 0.109 Uiso 0.80 1 calc PR A 1
C43A C 0.0837(3) 0.2586(3) 0.4089(2) 0.0744(15) Uani 0.80 1 d P A 1
H43A H 0.0229 0.2492 0.4080 0.112 Uiso 0.80 1 calc PR A 1
H43B H 0.1022 0.2761 0.4391 0.112 Uiso 0.80 1 calc PR A 1
H43C H 0.1144 0.2165 0.4030 0.112 Uiso 0.80 1 calc PR A 1
C44A C 0.0658(3) 0.2865(4) 0.32461(17) 0.0871(19) Uani 0.80 1 d P A 1
H44A H 0.0791 0.3200 0.3014 0.131 Uiso 0.80 1 calc PR A 1
H44B H 0.0043 0.2812 0.3250 0.131 Uiso 0.80 1 calc PR A 1
H44C H 0.0913 0.2426 0.3174 0.131 Uiso 0.80 1 calc PR A 1
C42Y C 0.097(2) 0.2331(19) 0.3546(14) 0.149(13) Uiso 0.20 1 d P A 2
H42Z H 0.1380 0.2053 0.3727 0.223 Uiso 0.20 1 calc PR A 2
H42Y H 0.1107 0.2316 0.3225 0.223 Uiso 0.20 1 calc PR A 2
H42X H 0.0400 0.2153 0.3577 0.223 Uiso 0.20 1 calc PR A 2
C43Y C 0.050(3) 0.359(2) 0.3532(14) 0.140(14) Uiso 0.20 1 d P A 2
H43Z H 0.0092 0.3737 0.3749 0.210 Uiso 0.20 1 calc PR A 2
H43Y H 0.0203 0.3405 0.3259 0.210 Uiso 0.20 1 calc PR A 2
H43X H 0.0840 0.3987 0.3446 0.210 Uiso 0.20 1 calc PR A 2
C44Y C 0.077(2) 0.2938(16) 0.4253(10) 0.098(9) Uiso 0.20 1 d P A 2
H44Z H 0.1170 0.2600 0.4386 0.147 Uiso 0.20 1 calc PR A 2
H44Y H 0.0196 0.2755 0.4248 0.147 Uiso 0.20 1 calc PR A 2
H44X H 0.0806 0.3354 0.4437 0.147 Uiso 0.20 1 calc PR A 2
C21A C 0.37744(18) 0.39432(16) 0.46266(9) 0.0420(6) Uani 1 1 d . . .
C22A C 0.4570(2) 0.35026(19) 0.47600(10) 0.0539(8) Uani 1 1 d . . .
H22A H 0.4839 0.3671 0.5047 0.081 Uiso 1 1 calc R . .
H22B H 0.4971 0.3532 0.4519 0.081 Uiso 1 1 calc R . .
H22C H 0.4399 0.3028 0.4798 0.081 Uiso 1 1 calc R . .
C23A C 0.4036(2) 0.47132(17) 0.45691(11) 0.0606(9) Uani 1 1 d . . .
H23A H 0.4323 0.4876 0.4853 0.091 Uiso 1 1 calc R . .
H23B H 0.3529 0.4988 0.4499 0.091 Uiso 1 1 calc R . .
H23C H 0.4419 0.4753 0.4320 0.091 Uiso 1 1 calc R . .
C24A C 0.3174(2) 0.3908(2) 0.50354(11) 0.0646(10) Uani 1 1 d . . .
H24A H 0.3480 0.4066 0.5315 0.097 Uiso 1 1 calc R . .
H24B H 0.2988 0.3437 0.5076 0.097 Uiso 1 1 calc R . .
H24C H 0.2679 0.4199 0.4969 0.097 Uiso 1 1 calc R . .
C7A C 0.36972(14) 0.36077(12) 0.28600(8) 0.0271(5) Uani 1 1 d . . .
H7A1 H 0.3396 0.3317 0.2628 0.032 Uiso 1 1 calc R . .
H7A2 H 0.4292 0.3451 0.2893 0.032 Uiso 1 1 calc R . .
O1B O 0.41254(11) 0.39308(9) 0.19714(6) 0.0310(4) Uani 1 1 d . . .
C1B C 0.39000(13) 0.44907(11) 0.22314(8) 0.0259(5) Uani 1 1 d . . .
C2B C 0.36804(14) 0.43568(12) 0.26886(8) 0.0265(5) Uani 1 1 d . . .
C3B C 0.34190(16) 0.49124(13) 0.29570(9) 0.0337(5) Uani 1 1 d . . .
H3B H 0.3271 0.4829 0.3260 0.040 Uiso 1 1 calc R . .
C4B C 0.33724(18) 0.55891(13) 0.27861(9) 0.0369(6) Uani 1 1 d . B .
C5B C 0.36039(17) 0.57012(13) 0.23309(9) 0.0348(5) Uani 1 1 d . . .
H5B H 0.3588 0.6151 0.2214 0.042 Uiso 1 1 calc R . .
C6B C 0.38593(14) 0.51604(12) 0.20440(8) 0.0278(5) Uani 1 1 d . . .
C7B C 0.39970(15) 0.52950(12) 0.15328(8) 0.0288(5) Uani 1 1 d . . .
H7B1 H 0.4182 0.5772 0.1494 0.035 Uiso 1 1 calc R . .
H7B2 H 0.4450 0.4993 0.1432 0.035 Uiso 1 1 calc R . .
C41B C 0.3073(2) 0.61966(14) 0.30897(11) 0.0523(8) Uani 1 1 d . . .
C42B C 0.2767(8) 0.5972(5) 0.3548(4) 0.103(3) Uiso 0.537(7) 1 d P B 1
H42D H 0.2282 0.5665 0.3499 0.155 Uiso 0.537(7) 1 calc PR B 1
H42E H 0.2597 0.6372 0.3720 0.155 Uiso 0.537(7) 1 calc PR B 1
H42F H 0.3225 0.5734 0.3721 0.155 Uiso 0.537(7) 1 calc PR B 1
C43B C 0.3845(5) 0.6689(4) 0.3175(3) 0.076(2) Uiso 0.537(7) 1 d P B 1
H43D H 0.4072 0.6813 0.2883 0.115 Uiso 0.537(7) 1 calc PR B 1
H43E H 0.4286 0.6462 0.3367 0.115 Uiso 0.537(7) 1 calc PR B 1
H43F H 0.3661 0.7101 0.3329 0.115 Uiso 0.537(7) 1 calc PR B 1
C44B C 0.2381(4) 0.6628(3) 0.2808(2) 0.0515(16) Uiso 0.537(7) 1 d P B 1
H44D H 0.2610 0.6781 0.2523 0.077 Uiso 0.537(7) 1 calc PR B 1
H443 H 0.2225 0.7024 0.2987 0.077 Uiso 0.537(7) 1 calc PR B 1
H44F H 0.1879 0.6346 0.2739 0.077 Uiso 0.537(7) 1 calc PR B 1
C42Z C 0.3720(6) 0.6321(5) 0.3486(3) 0.077(3) Uiso 0.463(7) 1 d P B 2
H42W H 0.3854 0.5889 0.3641 0.116 Uiso 0.463(7) 1 calc PR B 2
H42V H 0.3485 0.6639 0.3702 0.116 Uiso 0.463(7) 1 calc PR B 2
H42U H 0.4236 0.6514 0.3371 0.116 Uiso 0.463(7) 1 calc PR B 2
C43Z C 0.2926(10) 0.6860(7) 0.2829(4) 0.115(4) Uiso 0.463(7) 1 d P B 2
H43W H 0.2749 0.7214 0.3039 0.173 Uiso 0.463(7) 1 calc PR B 2
H43V H 0.2483 0.6794 0.2586 0.173 Uiso 0.463(7) 1 calc PR B 2
H43U H 0.3452 0.7000 0.2696 0.173 Uiso 0.463(7) 1 calc PR B 2
C44Z C 0.2245(6) 0.5954(4) 0.3352(3) 0.065(2) Uiso 0.463(7) 1 d P B 2
H44W H 0.2387 0.5550 0.3536 0.098 Uiso 0.463(7) 1 calc PR B 2
H44V H 0.1784 0.5846 0.3127 0.098 Uiso 0.463(7) 1 calc PR B 2
H44U H 0.2068 0.6321 0.3551 0.098 Uiso 0.463(7) 1 calc PR B 2
O1C O 0.36365(11) 0.40392(9) 0.09964(6) 0.0339(4) Uani 1 1 d . . .
C1C C 0.30181(15) 0.45512(12) 0.09791(8) 0.0282(5) Uani 1 1 d . . .
C2C C 0.31743(14) 0.51674(12) 0.12310(8) 0.0266(5) Uani 1 1 d . . .
C3C C 0.25259(15) 0.56730(12) 0.12181(8) 0.0297(5) Uani 1 1 d . . .
H3C H 0.2623 0.6084 0.1383 0.036 Uiso 1 1 calc R . .
C4C C 0.17450(15) 0.55818(13) 0.09688(9) 0.0324(5) Uani 1 1 d . . .
C5C C 0.16263(16) 0.49660(13) 0.07140(9) 0.0340(5) Uani 1 1 d . . .
H5C H 0.1108 0.4905 0.0540 0.041 Uiso 1 1 calc R . .
C6C C 0.22445(16) 0.44393(12) 0.07082(8) 0.0309(5) Uani 1 1 d . . .
C7C C 0.20836(18) 0.37661(14) 0.04250(10) 0.0420(6) Uani 1 1 d . . .
C41C C 0.10240(17) 0.61356(14) 0.09582(10) 0.0414(6) Uani 1 1 d . . .
C42C C 0.0915(2) 0.64375(19) 0.04658(13) 0.0653(10) Uani 1 1 d . . .
H42G H 0.0471 0.6785 0.0455 0.098 Uiso 1 1 calc R . .
H42H H 0.0758 0.6073 0.0249 0.098 Uiso 1 1 calc R . .
H42I H 0.1450 0.6644 0.0384 0.098 Uiso 1 1 calc R . .
C43C C 0.01616(19) 0.58036(18) 0.10783(13) 0.0582(9) Uani 1 1 d . . .
H43G H -0.0281 0.6153 0.1070 0.087 Uiso 1 1 calc R . .
H43H H 0.0221 0.5604 0.1384 0.087 Uiso 1 1 calc R . .
H43I H 0.0007 0.5447 0.0855 0.087 Uiso 1 1 calc R . .
C44C C 0.1231(2) 0.67237(18) 0.13040(16) 0.0740(12) Uani 1 1 d . . .
H44G H 0.0771 0.7058 0.1285 0.111 Uiso 1 1 calc R . .
H44H H 0.1761 0.6944 0.1230 0.111 Uiso 1 1 calc R . .
H44I H 0.1291 0.6538 0.1614 0.111 Uiso 1 1 calc R . .
C71C C 0.2062(2) 0.31347(15) 0.07572(12) 0.0555(8) Uani 1 1 d . . .
H71A H 0.1962 0.2718 0.0579 0.083 Uiso 1 1 calc R . .
H71B H 0.1607 0.3195 0.0965 0.083 Uiso 1 1 calc R . .
H71C H 0.2605 0.3099 0.0933 0.083 Uiso 1 1 calc R . .
C72C C 0.2785(2) 0.36709(19) 0.00736(12) 0.0612(9) Uani 1 1 d . . .
H72A H 0.2675 0.3252 -0.0101 0.092 Uiso 1 1 calc R . .
H72B H 0.3341 0.3641 0.0237 0.092 Uiso 1 1 calc R . .
H72C H 0.2777 0.4060 -0.0135 0.092 Uiso 1 1 calc R . .
C73C C 0.1209(2) 0.37856(19) 0.01448(13) 0.0626(9) Uani 1 1 d . . .
H73A H 0.1131 0.3362 -0.0028 0.094 Uiso 1 1 calc R . .
H73B H 0.1199 0.4172 -0.0066 0.094 Uiso 1 1 calc R . .
H73C H 0.0753 0.3835 0.0354 0.094 Uiso 1 1 calc R . .
V1 V 0.44004(2) 0.36704(2) 0.140886(14) 0.02803(12) Uani 1 1 d . . .
O1 O 0.43503(12) 0.28434(9) 0.13857(6) 0.0392(4) Uani 1 1 d . . .
N81 N 0.3017(5) 0.8437(3) 0.3033(2) 0.167(3) Uani 1 1 d . . .
C82 C 0.3275(3) 0.8969(2) 0.29514(15) 0.0804(13) Uani 1 1 d . . .
C83 C 0.3534(3) 0.9645(2) 0.28804(18) 0.0881(13) Uani 1 1 d . . .
H83A H 0.3072 0.9898 0.2722 0.132 Uiso 1 1 calc R . .
H83B H 0.4029 0.9646 0.2695 0.132 Uiso 1 1 calc R . .
H83C H 0.3682 0.9861 0.3175 0.132 Uiso 1 1 calc R . .
N91 N 0.5000 0.0729(3) 0.2500 0.110(2) Uani 1 2 d S . .
C92 C 0.5000 0.1320(3) 0.2500 0.0647(13) Uani 1 2 d S . .
C93 C 0.5000 0.2063(3) 0.2500 0.0814(17) Uani 1 2 d S . .
H93A H 0.5119 0.2229 0.2196 0.122 Uiso 0.50 1 calc PR . .
H93B H 0.5436 0.2229 0.2723 0.122 Uiso 0.50 1 calc PR . .
H93C H 0.4445 0.2229 0.2581 0.122 Uiso 0.50 1 calc PR . .
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
C1A O1A V1 140.15(15) 2_655 . ?
O1A C1A C6A 117.50(19) 2_655 . ?
O1A C1A C2A 120.4(2) 2_655 . ?
C6A C1A C2A 121.9(2) . . ?
C3A C2A C1A 116.0(2) . . ?
C3A C2A C21A 122.0(2) . . ?
C1A C2A C21A 121.9(2) . . ?
C2A C3A C4A 124.1(2) . . ?
C2A C3A H3A 118.0 . . ?
C4A C3A H3A 118.0 . . ?
C5A C4A C3A 117.5(2) . . ?
C5A C4A C41A 121.3(2) . . ?
C3A C4A C41A 121.0(2) . . ?
C4A C5A C6A 121.4(2) . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
C5A C6A C1A 119.0(2) . . ?
C5A C6A C7A 119.2(2) . . ?
C1A C6A C7A 121.5(2) . . ?
C43Y C41A C43A 129.3(18) . . ?
C43Y C41A C44A 69.9(18) . . ?
C43A C41A C44A 110.0(4) . . ?
C43Y C41A C4A 114.6(18) . . ?
C43A C41A C4A 111.6(3) . . ?
C44A C41A C4A 112.4(3) . . ?
C43A C41A C42A 109.8(4) . . ?
C44A C41A C42A 106.0(4) . . ?
C4A C41A C42A 106.8(3) . . ?
C43Y C41A C42Y 120(2) . . ?
C43A C41A C42Y 65.1(14) . . ?
C44A C41A C42Y 53.5(14) . . ?
C4A C41A C42Y 103.8(14) . . ?
C42A C41A C42Y 148.4(14) . . ?
C43Y C41A C44Y 112(2) . . ?
C44A C41A C44Y 133.0(11) . . ?
C4A C41A C44Y 108.8(11) . . ?
C42A C41A C44Y 82.3(11) . . ?
C42Y C41A C44Y 95.6(18) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41A C42Y H42Z 109.5 . . ?
C41A C42Y H42Y 109.5 . . ?
H42Z C42Y H42Y 109.5 . . ?
C41A C42Y H42X 109.5 . . ?
H42Z C42Y H42X 109.5 . . ?
H42Y C42Y H42X 109.5 . . ?
C41A C43Y H43Z 109.5 . . ?
C41A C43Y H43Y 109.5 . . ?
H43Z C43Y H43Y 109.5 . . ?
C41A C43Y H43X 109.5 . . ?
H43Z C43Y H43X 109.5 . . ?
H43Y C43Y H43X 109.5 . . ?
C41A C44Y H44Z 109.5 . . ?
C41A C44Y H44Y 109.5 . . ?
H44Z C44Y H44Y 109.5 . . ?
C41A C44Y H44X 109.5 . . ?
H44Z C44Y H44X 109.5 . . ?
H44Y C44Y H44X 109.5 . . ?
C22A C21A C2A 111.7(2) . . ?
C22A C21A C24A 107.3(3) . . ?
C2A C21A C24A 111.6(2) . . ?
C22A C21A C23A 110.2(3) . . ?
C2A C21A C23A 108.6(2) . . ?
C24A C21A C23A 107.3(3) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C6A C7A C2B 113.00(18) . . ?
C6A C7A H7A1 109.0 . . ?
C2B C7A H7A1 109.0 . . ?
C6A C7A H7A2 109.0 . . ?
C2B C7A H7A2 109.0 . . ?
H7A1 C7A H7A2 107.8 . . ?
C1B O1B V1 143.66(15) . . ?
O1B C1B C6B 121.5(2) . . ?
O1B C1B C2B 116.9(2) . . ?
C6B C1B C2B 121.6(2) . . ?
C3B C2B C1B 118.3(2) . . ?
C3B C2B C7A 123.2(2) . . ?
C1B C2B C7A 118.50(19) . . ?
C4B C3B C2B 122.2(2) . . ?
C4B C3B H3B 118.9 . . ?
C2B C3B H3B 118.9 . . ?
C3B C4B C5B 117.7(2) . . ?
C3B C4B C41B 121.2(2) . . ?
C5B C4B C41B 121.0(2) . . ?
C4B C5B C6B 122.4(2) . . ?
C4B C5B H5B 118.8 . . ?
C6B C5B H5B 118.8 . . ?
C1B C6B C5B 117.8(2) . . ?
C1B C6B C7B 121.6(2) . . ?
C5B C6B C7B 120.3(2) . . ?
C2C C7B C6B 111.39(18) . . ?
C2C C7B H7B1 109.3 . . ?
C6B C7B H7B1 109.3 . . ?
C2C C7B H7B2 109.3 . . ?
C6B C7B H7B2 109.3 . . ?
H7B1 C7B H7B2 108.0 . . ?
C43Z C41B C42B 130.2(7) . . ?
C43Z C41B C42Z 108.8(7) . . ?
C42B C41B C42Z 66.7(6) . . ?
C43Z C41B C43B 69.3(6) . . ?
C42B C41B C43B 108.8(6) . . ?
C42Z C41B C43B 45.3(4) . . ?
C43Z C41B C4B 113.9(6) . . ?
C42B C41B C4B 113.7(5) . . ?
C42Z C41B C4B 110.0(4) . . ?
C43B C41B C4B 107.5(4) . . ?
C42B C41B C44B 111.9(5) . . ?
C42Z C41B C44B 136.7(5) . . ?
C43B C41B C44B 105.3(4) . . ?
C4B C41B C44B 109.3(3) . . ?
C43Z C41B C44Z 112.6(7) . . ?
C42Z C41B C44Z 102.0(5) . . ?
C43B C41B C44Z 138.2(5) . . ?
C4B C41B C44Z 108.8(4) . . ?
C44B C41B C44Z 81.6(4) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H443 109.5 . . ?
H44D C44B H443 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H443 C44B H44F 109.5 . . ?
C41B C42Z H42W 109.5 . . ?
C41B C42Z H42V 109.5 . . ?
H42W C42Z H42V 109.5 . . ?
C41B C42Z H42U 109.5 . . ?
H42W C42Z H42U 109.5 . . ?
H42V C42Z H42U 109.5 . . ?
C41B C43Z H43W 109.5 . . ?
C41B C43Z H43V 109.5 . . ?
H43W C43Z H43V 109.5 . . ?
C41B C43Z H43U 109.5 . . ?
H43W C43Z H43U 109.5 . . ?
H43V C43Z H43U 109.5 . . ?
C41B C44Z H44W 109.5 . . ?
C41B C44Z H44V 109.5 . . ?
H44W C44Z H44V 109.5 . . ?
C41B C44Z H44U 109.5 . . ?
H44W C44Z H44U 109.5 . . ?
H44V C44Z H44U 109.5 . . ?
C1C O1C V1 138.42(15) . . ?
O1C C1C C2C 119.2(2) . . ?
O1C C1C C6C 118.7(2) . . ?
C2C C1C C6C 122.1(2) . . ?
C3C C2C C1C 118.2(2) . . ?
C3C C2C C7B 118.7(2) . . ?
C1C C2C C7B 123.0(2) . . ?
C4C C3C C2C 122.2(2) . . ?
C4C C3C H3C 118.9 . . ?
C2C C3C H3C 118.9 . . ?
C3C C4C C5C 117.6(2) . . ?
C3C C4C C41C 122.3(2) . . ?
C5C C4C C41C 120.1(2) . . ?
C6C C5C C4C 123.5(2) . . ?
C6C C5C H5C 118.3 . . ?
C4C C5C H5C 118.3 . . ?
C5C C6C C1C 116.5(2) . . ?
C5C C6C C7C 121.7(2) . . ?
C1C C6C C7C 121.8(2) . . ?
C73C C7C C72C 107.1(3) . . ?
C73C C7C C6C 111.5(2) . . ?
C72C C7C C6C 110.4(2) . . ?
C73C C7C C71C 107.1(3) . . ?
C72C C7C C71C 110.7(3) . . ?
C6C C7C C71C 110.0(2) . . ?
C44C C41C C42C 109.2(3) . . ?
C44C C41C C43C 108.3(3) . . ?
C42C C41C C43C 108.4(3) . . ?
C44C C41C C4C 112.0(2) . . ?
C42C C41C C4C 108.7(2) . . ?
C43C C41C C4C 110.3(2) . . ?
C41C C42C H42G 109.5 . . ?
C41C C42C H42H 109.5 . . ?
H42G C42C H42H 109.5 . . ?
C41C C42C H42I 109.5 . . ?
H42G C42C H42I 109.5 . . ?
H42H C42C H42I 109.5 . . ?
C41C C43C H43G 109.5 . . ?
C41C C43C H43H 109.5 . . ?
H43G C43C H43H 109.5 . . ?
C41C C43C H43I 109.5 . . ?
H43G C43C H43I 109.5 . . ?
H43H C43C H43I 109.5 . . ?
C41C C44C H44G 109.5 . . ?
C41C C44C H44H 109.5 . . ?
H44G C44C H44H 109.5 . . ?
C41C C44C H44I 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C7C C71C H71A 109.5 . . ?
C7C C71C H71B 109.5 . . ?
H71A C71C H71B 109.5 . . ?
C7C C71C H71C 109.5 . . ?
H71A C71C H71C 109.5 . . ?
H71B C71C H71C 109.5 . . ?
C7C C72C H72A 109.5 . . ?
C7C C72C H72B 109.5 . . ?
H72A C72C H72B 109.5 . . ?
C7C C72C H72C 109.5 . . ?
H72A C72C H72C 109.5 . . ?
H72B C72C H72C 109.5 . . ?
C7C C73C H73A 109.5 . . ?
C7C C73C H73B 109.5 . . ?
H73A C73C H73B 109.5 . . ?
C7C C73C H73C 109.5 . . ?
H73A C73C H73C 109.5 . . ?
H73B C73C H73C 109.5 . . ?
O1 V1 O1B 107.89(9) . . ?
O1 V1 O1C 110.00(9) . . ?
O1B V1 O1C 108.15(8) . . ?
O1 V1 O1A 109.85(9) . . ?
O1B V1 O1A 112.53(8) . . ?
O1C V1 O1A 108.39(8) . . ?
N81 C82 C83 174.5(7) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N91 C92 C93 180.000(1) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
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
O1A C1A 1.374(3) 2_655 ?
O1A V1 1.7823(16) . ?
C1A O1A 1.374(3) 2_655 ?
C1A C6A 1.404(3) . ?
C1A C2A 1.408(3) . ?
C2A C3A 1.398(3) . ?
C2A C21A 1.544(4) . ?
C3A C4A 1.399(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.391(3) . ?
C4A C41A 1.539(3) . ?
C5A C6A 1.396(3) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.515(3) . ?
C41A C43Y 1.33(4) . ?
C41A C43A 1.497(6) . ?
C41A C44A 1.538(5) . ?
C41A C42A 1.567(6) . ?
C41A C42Y 1.59(4) . ?
C41A C44Y 1.62(3) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C42Y H42Z 0.9600 . ?
C42Y H42Y 0.9600 . ?
C42Y H42X 0.9600 . ?
C43Y H43Z 0.9600 . ?
C43Y H43Y 0.9600 . ?
C43Y H43X 0.9600 . ?
C44Y H44Z 0.9600 . ?
C44Y H44Y 0.9600 . ?
C44Y H44X 0.9600 . ?
C21A C22A 1.527(4) . ?
C21A C24A 1.544(4) . ?
C21A C23A 1.548(4) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C7A C2B 1.524(3) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
O1B C1B 1.369(3) . ?
O1B V1 1.7707(16) . ?
C1B C6B 1.398(3) . ?
C1B C2B 1.403(3) . ?
C2B C3B 1.394(3) . ?
C3B C4B 1.393(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.395(4) . ?
C4B C41B 1.548(4) . ?
C5B C6B 1.400(3) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.521(3) . ?
C7B C2C 1.521(3) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C41B C43Z 1.492(13) . ?
C41B C42B 1.492(10) . ?
C41B C42Z 1.495(10) . ?
C41B C43B 1.537(8) . ?
C41B C44B 1.549(7) . ?
C41B C44Z 1.596(9) . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H443 0.9600 . ?
C44B H44F 0.9600 . ?
C42Z H42W 0.9600 . ?
C42Z H42V 0.9600 . ?
C42Z H42U 0.9600 . ?
C43Z H43W 0.9600 . ?
C43Z H43V 0.9600 . ?
C43Z H43U 0.9600 . ?
C44Z H44W 0.9600 . ?
C44Z H44V 0.9600 . ?
C44Z H44U 0.9600 . ?
O1C C1C 1.374(3) . ?
O1C V1 1.7760(17) . ?
C1C C2C 1.404(3) . ?
C1C C6C 1.409(3) . ?
C2C C3C 1.399(3) . ?
C3C C4C 1.383(3) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.401(4) . ?
C4C C41C 1.544(3) . ?
C5C C6C 1.396(3) . ?
C5C H5C 0.9300 . ?
C6C C7C 1.544(3) . ?
C7C C73C 1.537(4) . ?
C7C C72C 1.539(4) . ?
C7C C71C 1.548(4) . ?
C41C C44C 1.529(4) . ?
C41C C42C 1.532(4) . ?
C41C C43C 1.540(4) . ?
C42C H42G 0.9600 . ?
C42C H42H 0.9600 . ?
C42C H42I 0.9600 . ?
C43C H43G 0.9600 . ?
C43C H43H 0.9600 . ?
C43C H43I 0.9600 . ?
C44C H44G 0.9600 . ?
C44C H44H 0.9600 . ?
C44C H44I 0.9600 . ?
C71C H71A 0.9600 . ?
C71C H71B 0.9600 . ?
C71C H71C 0.9600 . ?
C72C H72A 0.9600 . ?
C72C H72B 0.9600 . ?
C72C H72C 0.9600 . ?
C73C H73A 0.9600 . ?
C73C H73B 0.9600 . ?
C73C H73C 0.9600 . ?
V1 O1 1.5954(18) . ?
N81 C82 1.130(6) . ?
C82 C83 1.380(6) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
N91 C92 1.138(7) . ?
C92 C93 1.429(7) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
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
O1A C1A C2A C3A 175.2(2) 2_655 . . . ?
C6A C1A C2A C3A 0.8(4) . . . . ?
O1A C1A C2A C21A -1.4(4) 2_655 . . . ?
C6A C1A C2A C21A -175.9(2) . . . . ?
C1A C2A C3A C4A -0.6(4) . . . . ?
C21A C2A C3A C4A 176.0(3) . . . . ?
C2A C3A C4A C5A 0.6(4) . . . . ?
C2A C3A C4A C41A -175.3(3) . . . . ?
C3A C4A C5A C6A -0.6(4) . . . . ?
C41A C4A C5A C6A 175.2(2) . . . . ?
C4A C5A C6A C1A 0.7(4) . . . . ?
C4A C5A C6A C7A -173.3(2) . . . . ?
O1A C1A C6A C5A -175.4(2) 2_655 . . . ?
C2A C1A C6A C5A -0.8(3) . . . . ?
O1A C1A C6A C7A -1.6(3) 2_655 . . . ?
C2A C1A C6A C7A 173.0(2) . . . . ?
C5A C4A C41A C43Y -69(2) . . . . ?
C3A C4A C41A C43Y 107(2) . . . . ?
C5A C4A C41A C43A 132.8(4) . . . . ?
C3A C4A C41A C43A -51.5(4) . . . . ?
C5A C4A C41A C44A 8.7(5) . . . . ?
C3A C4A C41A C44A -175.6(4) . . . . ?
C5A C4A C41A C42A -107.2(4) . . . . ?
C3A C4A C41A C42A 68.5(4) . . . . ?
C5A C4A C41A C42Y 64.5(15) . . . . ?
C3A C4A C41A C42Y -119.8(15) . . . . ?
C5A C4A C41A C44Y 165.5(12) . . . . ?
C3A C4A C41A C44Y -18.9(12) . . . . ?
C3A C2A C21A C22A 121.3(3) . . . . ?
C1A C2A C21A C22A -62.2(3) . . . . ?
C3A C2A C21A C24A 1.1(4) . . . . ?
C1A C2A C21A C24A 177.6(3) . . . . ?
C3A C2A C21A C23A -116.9(3) . . . . ?
C1A C2A C21A C23A 59.5(3) . . . . ?
C5A C6A C7A C2B 96.0(2) . . . . ?
C1A C6A C7A C2B -77.8(3) . . . . ?
V1 O1B C1B C6B -2.6(4) . . . . ?
V1 O1B C1B C2B 175.03(18) . . . . ?
O1B C1B C2B C3B -177.8(2) . . . . ?
C6B C1B C2B C3B -0.2(3) . . . . ?
O1B C1B C2B C7A -0.7(3) . . . . ?
C6B C1B C2B C7A 176.9(2) . . . . ?
C6A C7A C2B C3B 8.1(3) . . . . ?
C6A C7A C2B C1B -168.84(19) . . . . ?
C1B C2B C3B C4B -0.2(4) . . . . ?
C7A C2B C3B C4B -177.1(2) . . . . ?
C2B C3B C4B C5B -0.4(4) . . . . ?
C2B C3B C4B C41B 179.5(3) . . . . ?
C3B C4B C5B C6B 1.3(4) . . . . ?
C41B C4B C5B C6B -178.6(3) . . . . ?
O1B C1B C6B C5B 178.6(2) . . . . ?
C2B C1B C6B C5B 1.0(3) . . . . ?
O1B C1B C6B C7B 4.7(3) . . . . ?
C2B C1B C6B C7B -172.9(2) . . . . ?
C4B C5B C6B C1B -1.6(4) . . . . ?
C4B C5B C6B C7B 172.4(2) . . . . ?
C1B C6B C7B C2C 82.6(3) . . . . ?
C5B C6B C7B C2C -91.2(3) . . . . ?
C3B C4B C41B C43Z -170.7(7) . . . . ?
C5B C4B C41B C43Z 9.2(8) . . . . ?
C3B C4B C41B C42B -5.7(7) . . . . ?
C5B C4B C41B C42B 174.2(6) . . . . ?
C3B C4B C41B C42Z 66.8(5) . . . . ?
C5B C4B C41B C42Z -113.3(5) . . . . ?
C3B C4B C41B C43B 114.7(4) . . . . ?
C5B C4B C41B C43B -65.4(5) . . . . ?
C3B C4B C41B C44B -131.5(4) . . . . ?
C5B C4B C41B C44B 48.3(4) . . . . ?
C3B C4B C41B C44Z -44.1(5) . . . . ?
C5B C4B C41B C44Z 135.8(4) . . . . ?
V1 O1C C1C C2C 37.2(3) . . . . ?
V1 O1C C1C C6C -142.7(2) . . . . ?
O1C C1C C2C C3C -178.3(2) . . . . ?
C6C C1C C2C C3C 1.6(3) . . . . ?
O1C C1C C2C C7B -1.1(3) . . . . ?
C6C C1C C2C C7B 178.9(2) . . . . ?
C6B C7B C2C C3C 77.8(3) . . . . ?
C6B C7B C2C C1C -99.4(3) . . . . ?
C1C C2C C3C C4C 0.3(3) . . . . ?
C7B C2C C3C C4C -177.1(2) . . . . ?
C2C C3C C4C C5C -1.8(4) . . . . ?
C2C C3C C4C C41C 179.3(2) . . . . ?
C3C C4C C5C C6C 1.5(4) . . . . ?
C41C C4C C5C C6C -179.6(2) . . . . ?
C4C C5C C6C C1C 0.3(4) . . . . ?
C4C C5C C6C C7C 179.5(2) . . . . ?
O1C C1C C6C C5C 178.0(2) . . . . ?
C2C C1C C6C C5C -1.9(3) . . . . ?
O1C C1C C6C C7C -1.2(3) . . . . ?
C2C C1C C6C C7C 178.9(2) . . . . ?
C5C C6C C7C C73C 3.2(4) . . . . ?
C1C C6C C7C C73C -177.7(3) . . . . ?
C5C C6C C7C C72C 122.1(3) . . . . ?
C1C C6C C7C C72C -58.7(3) . . . . ?
C5C C6C C7C C71C -115.5(3) . . . . ?
C1C C6C C7C C71C 63.7(3) . . . . ?
C3C C4C C41C C44C -8.2(4) . . . . ?
C5C C4C C41C C44C 172.9(3) . . . . ?
C3C C4C C41C C42C 112.5(3) . . . . ?
C5C C4C C41C C42C -66.4(3) . . . . ?
C3C C4C C41C C43C -128.8(3) . . . . ?
C5C C4C C41C C43C 52.3(3) . . . . ?
C1B O1B V1 O1 -166.3(2) . . . . ?
C1B O1B V1 O1C -47.3(3) . . . . ?
C1B O1B V1 O1A 72.4(3) . . . . ?
C1C O1C V1 O1 133.1(2) . . . . ?
C1C O1C V1 O1B 15.5(3) . . . . ?
C1C O1C V1 O1A -106.7(2) . . . . ?
C1A O1A V1 O1 -19.1(3) 2_655 . . . ?
C1A O1A V1 O1B 101.1(2) 2_655 . . . ?
C1A O1A V1 O1C -139.3(2) 2_655 . . . ?
