#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002599.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_7002599
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         'C66 H102 O8 V2, 2(C2 H3 N)'
_chemical_formula_structural     '[{V(O)(diphenolate)(\m-OPr)}2].2MeCN'
_chemical_formula_sum            'C70 H108 N2 O8 V2'
_chemical_formula_weight         1207.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                88.361(3)
_cell_angle_beta                 84.915(3)
_cell_angle_gamma                87.381(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5074(4)
_cell_length_b                   15.8414(7)
_cell_length_c                   17.6437(7)
_cell_measurement_reflns_used    11414
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.5989
_cell_measurement_theta_min      3.0416
_cell_volume                     3477.4(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'CAMERON (Watkins et al., 1996)'
_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    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_sigmaI/netI    0.1328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         12205
_refine_ls_number_restraints     954
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2569
_reflns_number_gt                7084
_reflns_number_total             12205
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b901810g.txt
_cod_data_source_block           7b
_cod_database_code               7002599
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 0.83151(7) 0.22871(6) 0.20676(5) 0.0199(3) Uani 1 1 d U . .
V2 V 0.82561(7) 0.07009(6) 0.32364(5) 0.0187(3) Uani 1 1 d U . .
O1 O 0.7361(3) 0.1489(2) 0.2644(2) 0.0244(9) Uani 1 1 d U . .
O2 O 0.9180(3) 0.1561(2) 0.2725(2) 0.0260(9) Uani 1 1 d U . .
O3 O 0.7285(3) -0.0102(2) 0.31755(19) 0.0221(8) Uani 1 1 d U . .
O4 O 0.9406(3) -0.0040(2) 0.32350(19) 0.0209(8) Uani 1 1 d U . .
O5 O 0.8061(3) 0.0979(2) 0.4084(2) 0.0248(9) Uani 1 1 d U . .
O6 O 0.7195(3) 0.3005(2) 0.1918(2) 0.0217(8) Uani 1 1 d U . .
O7 O 0.9231(3) 0.3124(2) 0.2125(2) 0.0239(9) Uani 1 1 d U . .
O8 O 0.8615(3) 0.1918(2) 0.1258(2) 0.0277(9) Uani 1 1 d U . .
C1 C 1.0291(4) 0.1705(4) 0.2861(3) 0.0298(14) Uani 1 1 d U . .
H1A H 1.0639 0.2017 0.2419 0.036 Uiso 1 1 calc R . .
H1B H 1.0687 0.1153 0.2911 0.036 Uiso 1 1 calc R . .
C2 C 1.0359(5) 0.2202(4) 0.3574(3) 0.0311(14) Uani 1 1 d U . .
H2A H 1.0039 0.1880 0.4020 0.037 Uiso 1 1 calc R . .
H2B H 0.9943 0.2745 0.3533 0.037 Uiso 1 1 calc R . .
C3 C 1.1518(6) 0.2372(5) 0.3689(4) 0.052(2) Uani 1 1 d U . .
H3A H 1.1924 0.1835 0.3747 0.078 Uiso 1 1 calc R . .
H3B H 1.1540 0.2704 0.4147 0.078 Uiso 1 1 calc R . .
H3C H 1.1836 0.2689 0.3246 0.078 Uiso 1 1 calc R . .
C4 C 0.7205(4) -0.0822(3) 0.2793(3) 0.0202(11) Uani 1 1 d U . .
C5 C 0.6510(4) -0.1435(3) 0.3113(3) 0.0214(12) Uani 1 1 d U . .
C6 C 0.6425(4) -0.2155(3) 0.2693(3) 0.0228(12) Uani 1 1 d U . .
H6 H 0.5945 -0.2569 0.2896 0.027 Uiso 1 1 calc R . .
C7 C 0.6994(4) -0.2308(4) 0.1998(3) 0.0246(12) Uani 1 1 d U . .
C8 C 0.7691(4) -0.1692(3) 0.1721(3) 0.0237(12) Uani 1 1 d U . .
H8 H 0.8105 -0.1778 0.1249 0.028 Uiso 1 1 calc R . .
C9 C 0.7805(4) -0.0961(3) 0.2102(3) 0.0204(12) Uani 1 1 d U . .
C10 C 0.8646(4) -0.0328(3) 0.1775(3) 0.0203(12) Uani 1 1 d U . .
H10 H 0.8465 0.0221 0.2032 0.024 Uiso 1 1 calc R . .
C11 C 0.9744(4) -0.0644(3) 0.2008(3) 0.0212(12) Uani 1 1 d U . .
C12 C 1.0031(4) -0.0533(3) 0.2744(3) 0.0197(11) Uani 1 1 d U . .
C13 C 1.0969(4) -0.0945(3) 0.3008(3) 0.0201(11) Uani 1 1 d U . .
C14 C 1.1601(4) -0.1415(3) 0.2477(3) 0.0231(12) Uani 1 1 d U A .
H14 H 1.2236 -0.1691 0.2637 0.028 Uiso 1 1 calc R . .
C15 C 1.1383(5) -0.1512(3) 0.1737(3) 0.0249(12) Uani 1 1 d U . .
C16 C 1.0429(5) -0.1128(3) 0.1515(3) 0.0244(12) Uani 1 1 d U A .
H16 H 1.0243 -0.1201 0.1012 0.029 Uiso 1 1 calc R . .
C17A C 1.2100(6) -0.2028(4) 0.1171(3) 0.0430(15) Uani 0.431(15) 1 d PDU A 1
C18A C 1.2555(13) -0.2864(8) 0.1575(7) 0.026(3) Uani 0.431(15) 1 d PDU A 1
H18A H 1.3029 -0.2711 0.1959 0.039 Uiso 0.431(15) 1 calc PR A 1
H18B H 1.2960 -0.3219 0.1194 0.039 Uiso 0.431(15) 1 calc PR A 1
H18C H 1.1956 -0.3176 0.1822 0.039 Uiso 0.431(15) 1 calc PR A 1
C19A C 1.1689(18) -0.2223(17) 0.0442(10) 0.068(6) Uani 0.431(15) 1 d PDU A 1
H19A H 1.1036 -0.2542 0.0539 0.102 Uiso 0.431(15) 1 calc PR A 1
H19B H 1.2234 -0.2560 0.0136 0.102 Uiso 0.431(15) 1 calc PR A 1
H19C H 1.1522 -0.1694 0.0165 0.102 Uiso 0.431(15) 1 calc PR A 1
C20A C 1.3124(13) -0.1485(10) 0.0985(12) 0.055(5) Uani 0.431(15) 1 d PDU A 1
H20A H 1.2900 -0.0886 0.0946 0.083 Uiso 0.431(15) 1 calc PR A 1
H20B H 1.3502 -0.1663 0.0502 0.083 Uiso 0.431(15) 1 calc PR A 1
H20C H 1.3604 -0.1571 0.1393 0.083 Uiso 0.431(15) 1 calc PR A 1
C17B C 1.2100(6) -0.2028(4) 0.1171(3) 0.0430(15) Uani 0.569(15) 1 d PDU A 2
C18B C 1.2919(12) -0.2599(10) 0.1530(8) 0.056(4) Uani 0.569(15) 1 d PDU A 2
H18D H 1.3462 -0.2257 0.1726 0.085 Uiso 0.569(15) 1 calc PR A 2
H18E H 1.3266 -0.2983 0.1148 0.085 Uiso 0.569(15) 1 calc PR A 2
H18F H 1.2562 -0.2929 0.1950 0.085 Uiso 0.569(15) 1 calc PR A 2
C19B C 1.1368(11) -0.2590(8) 0.0737(8) 0.040(3) Uani 0.569(15) 1 d PDU A 2
H19D H 1.0885 -0.2895 0.1106 0.061 Uiso 0.569(15) 1 calc PR A 2
H19E H 1.1818 -0.2996 0.0428 0.061 Uiso 0.569(15) 1 calc PR A 2
H19F H 1.0942 -0.2229 0.0406 0.061 Uiso 0.569(15) 1 calc PR A 2
C20B C 1.2600(11) -0.1444(8) 0.0544(7) 0.047(4) Uani 0.569(15) 1 d PDU A 2
H20D H 1.2031 -0.1173 0.0262 0.070 Uiso 0.569(15) 1 calc PR A 2
H20E H 1.3096 -0.1776 0.0195 0.070 Uiso 0.569(15) 1 calc PR A 2
H20F H 1.2994 -0.1010 0.0773 0.070 Uiso 0.569(15) 1 calc PR A 2
C21 C 1.1249(4) -0.0893(3) 0.3834(3) 0.0220(12) Uani 1 1 d U . .
C22 C 1.1590(5) 0.0000(4) 0.3998(3) 0.0308(14) Uani 1 1 d U . .
H22A H 1.2182 0.0157 0.3627 0.046 Uiso 1 1 calc R . .
H22B H 1.1826 0.0007 0.4513 0.046 Uiso 1 1 calc R . .
H22C H 1.0979 0.0403 0.3958 0.046 Uiso 1 1 calc R . .
C23 C 1.2184(5) -0.1510(4) 0.3998(3) 0.0322(14) Uani 1 1 d U . .
H23A H 1.2824 -0.1367 0.3666 0.048 Uiso 1 1 calc R . .
H23B H 1.1992 -0.2087 0.3901 0.048 Uiso 1 1 calc R . .
H23C H 1.2334 -0.1469 0.4531 0.048 Uiso 1 1 calc R . .
C24 C 1.0298(5) -0.1123(4) 0.4407(3) 0.0299(14) Uani 1 1 d U . .
H24A H 1.0531 -0.1142 0.4924 0.045 Uiso 1 1 calc R . .
H24B H 1.0048 -0.1677 0.4288 0.045 Uiso 1 1 calc R . .
H24C H 0.9712 -0.0695 0.4375 0.045 Uiso 1 1 calc R . .
C25 C 0.8611(5) -0.0157(4) 0.0918(3) 0.0285(14) Uani 1 1 d U . .
H25A H 0.9187 0.0217 0.0736 0.043 Uiso 1 1 calc R . .
H25B H 0.7915 0.0112 0.0820 0.043 Uiso 1 1 calc R . .
H25C H 0.8711 -0.0693 0.0651 0.043 Uiso 1 1 calc R . .
C26 C 0.6847(5) -0.3127(4) 0.1576(3) 0.0304(14) Uani 1 1 d U . .
C27 C 0.5653(6) -0.3135(5) 0.1397(5) 0.060(2) Uani 1 1 d U . .
H27A H 0.5500 -0.2669 0.1040 0.090 Uiso 1 1 calc R . .
H27B H 0.5185 -0.3069 0.1869 0.090 Uiso 1 1 calc R . .
H27C H 0.5522 -0.3674 0.1168 0.090 Uiso 1 1 calc R . .
C28 C 0.7033(6) -0.3909(4) 0.2081(4) 0.0521(19) Uani 1 1 d U . .
H28A H 0.6880 -0.4416 0.1810 0.078 Uiso 1 1 calc R . .
H28B H 0.6557 -0.3869 0.2551 0.078 Uiso 1 1 calc R . .
H28C H 0.7783 -0.3945 0.2205 0.078 Uiso 1 1 calc R . .
C29 C 0.7559(7) -0.3202(5) 0.0856(4) 0.069(3) Uani 1 1 d U . .
H29A H 0.7455 -0.2696 0.0534 0.104 Uiso 1 1 calc R . .
H29B H 0.7380 -0.3702 0.0587 0.104 Uiso 1 1 calc R . .
H29C H 0.8310 -0.3258 0.0975 0.104 Uiso 1 1 calc R . .
C30 C 0.5870(5) -0.1306(4) 0.3896(3) 0.0292(13) Uani 1 1 d U . .
C31 C 0.5240(5) -0.2090(4) 0.4159(4) 0.0385(16) Uani 1 1 d U . .
H31A H 0.4887 -0.2002 0.4671 0.058 Uiso 1 1 calc R . .
H31B H 0.5735 -0.2587 0.4168 0.058 Uiso 1 1 calc R . .
H31C H 0.4696 -0.2180 0.3805 0.058 Uiso 1 1 calc R . .
C32 C 0.6635(6) -0.1168(4) 0.4513(3) 0.0431(17) Uani 1 1 d U . .
H32A H 0.7049 -0.0667 0.4379 0.065 Uiso 1 1 calc R . .
H32B H 0.7127 -0.1664 0.4552 0.065 Uiso 1 1 calc R . .
H32C H 0.6215 -0.1085 0.5004 0.065 Uiso 1 1 calc R . .
C33 C 0.5061(5) -0.0555(4) 0.3841(4) 0.0434(17) Uani 1 1 d U . .
H33A H 0.4597 -0.0518 0.4317 0.065 Uiso 1 1 calc R . .
H33B H 0.4621 -0.0635 0.3418 0.065 Uiso 1 1 calc R . .
H33C H 0.5448 -0.0032 0.3752 0.065 Uiso 1 1 calc R . .
C34 C 0.6184(4) 0.1470(4) 0.2675(3) 0.0298(14) Uani 1 1 d U . .
H34A H 0.5976 0.0888 0.2587 0.036 Uiso 1 1 calc R . .
H34B H 0.5921 0.1843 0.2265 0.036 Uiso 1 1 calc R . .
C35 C 0.5662(5) 0.1757(4) 0.3435(4) 0.0364(15) Uani 1 1 d U . .
H35A H 0.5962 0.2295 0.3569 0.044 Uiso 1 1 calc R . .
H35B H 0.5808 0.1328 0.3836 0.044 Uiso 1 1 calc R . .
C36 C 0.4457(6) 0.1881(5) 0.3385(4) 0.0542(19) Uani 1 1 d U . .
H36A H 0.4315 0.2338 0.3017 0.081 Uiso 1 1 calc R . .
H36B H 0.4106 0.2026 0.3885 0.081 Uiso 1 1 calc R . .
H36C H 0.4172 0.1357 0.3219 0.081 Uiso 1 1 calc R . .
C37 C 0.6466(4) 0.3534(3) 0.2309(3) 0.0166(11) Uani 1 1 d U . .
C38 C 0.5567(4) 0.3855(3) 0.1934(3) 0.0198(11) Uani 1 1 d U . .
C39 C 0.4801(4) 0.4324(3) 0.2372(3) 0.0206(12) Uani 1 1 d U . .
H39 H 0.4186 0.4541 0.2138 0.025 Uiso 1 1 calc R . .
C40 C 0.4868(4) 0.4496(4) 0.3116(3) 0.0268(13) Uani 1 1 d U . .
C41 C 0.5801(4) 0.4230(3) 0.3453(3) 0.0208(12) Uani 1 1 d U . .
H41 H 0.5885 0.4383 0.3961 0.025 Uiso 1 1 calc R . .
C42 C 0.6608(4) 0.3743(3) 0.3055(3) 0.0195(11) Uani 1 1 d U . .
C43 C 0.7648(4) 0.3490(3) 0.3409(3) 0.0186(11) Uani 1 1 d U . .
H43 H 0.7872 0.2915 0.3218 0.022 Uiso 1 1 calc R . .
C44 C 0.8540(4) 0.4073(3) 0.3106(3) 0.0207(12) Uani 1 1 d U . .
C45 C 0.9230(4) 0.3890(3) 0.2456(3) 0.0208(12) Uani 1 1 d U . .
C46 C 0.9990(4) 0.4477(3) 0.2138(3) 0.0228(12) Uani 1 1 d U . .
C47 C 1.0030(4) 0.5229(3) 0.2525(3) 0.0244(12) Uani 1 1 d U B .
H47 H 1.0543 0.5626 0.2337 0.029 Uiso 1 1 calc R . .
C48 C 0.9360(5) 0.5429(4) 0.3172(3) 0.0264(12) Uani 1 1 d U . .
C49 C 0.8614(4) 0.4845(3) 0.3442(3) 0.0223(12) Uani 1 1 d U B .
H49 H 0.8136 0.4980 0.3875 0.027 Uiso 1 1 calc R . .
C50A C 0.9454(5) 0.6266(4) 0.3588(3) 0.0340(14) Uani 0.56(3) 1 d PDU B 1
C51A C 0.8366(11) 0.6656(18) 0.3868(13) 0.051(5) Uani 0.56(3) 1 d PDU B 1
H51A H 0.7996 0.6266 0.4233 0.076 Uiso 0.56(3) 1 calc PR B 1
H51B H 0.7934 0.6765 0.3435 0.076 Uiso 0.56(3) 1 calc PR B 1
H51C H 0.8463 0.7189 0.4116 0.076 Uiso 0.56(3) 1 calc PR B 1
C52A C 1.0075(16) 0.6041(13) 0.4288(10) 0.052(5) Uani 0.56(3) 1 d PDU B 1
H52A H 1.0180 0.6557 0.4561 0.078 Uiso 0.56(3) 1 calc PR B 1
H52B H 1.0775 0.5774 0.4122 0.078 Uiso 0.56(3) 1 calc PR B 1
H52C H 0.9663 0.5649 0.4627 0.078 Uiso 0.56(3) 1 calc PR B 1
C53A C 1.010(3) 0.6904(12) 0.3095(11) 0.077(7) Uani 0.56(3) 1 d PDU B 1
H53A H 0.9724 0.7052 0.2641 0.115 Uiso 0.56(3) 1 calc PR B 1
H53B H 1.0812 0.6656 0.2942 0.115 Uiso 0.56(3) 1 calc PR B 1
H53C H 1.0166 0.7414 0.3385 0.115 Uiso 0.56(3) 1 calc PR B 1
C50B C 0.9454(5) 0.6266(4) 0.3588(3) 0.0340(14) Uani 0.44(3) 1 d PDU B 2
C51B C 0.849(2) 0.6475(19) 0.4149(17) 0.053(7) Uani 0.44(3) 1 d PDU B 2
H51D H 0.8474 0.6068 0.4578 0.079 Uiso 0.44(3) 1 calc PR B 2
H51E H 0.7826 0.6444 0.3893 0.079 Uiso 0.44(3) 1 calc PR B 2
H51F H 0.8539 0.7047 0.4337 0.079 Uiso 0.44(3) 1 calc PR B 2
C52B C 1.0490(19) 0.6263(15) 0.3984(19) 0.055(7) Uani 0.44(3) 1 d PDU B 2
H52D H 1.0507 0.6783 0.4269 0.083 Uiso 0.44(3) 1 calc PR B 2
H52E H 1.1108 0.6229 0.3602 0.083 Uiso 0.44(3) 1 calc PR B 2
H52F H 1.0520 0.5773 0.4335 0.083 Uiso 0.44(3) 1 calc PR B 2
C53B C 0.947(2) 0.7010(11) 0.2999(10) 0.041(5) Uani 0.44(3) 1 d PDU B 2
H53D H 0.9511 0.7544 0.3261 0.061 Uiso 0.44(3) 1 calc PR B 2
H53E H 0.8819 0.7021 0.2731 0.061 Uiso 0.44(3) 1 calc PR B 2
H53F H 1.0103 0.6936 0.2631 0.061 Uiso 0.44(3) 1 calc PR B 2
C54 C 1.0685(5) 0.4294(4) 0.1398(3) 0.0297(13) Uani 1 1 d U . .
C55 C 1.1471(5) 0.3531(4) 0.1508(4) 0.0423(16) Uani 1 1 d U . .
H55A H 1.1932 0.3649 0.1910 0.063 Uiso 1 1 calc R . .
H55B H 1.1917 0.3431 0.1031 0.063 Uiso 1 1 calc R . .
H55C H 1.1064 0.3029 0.1652 0.063 Uiso 1 1 calc R . .
C56 C 0.9950(6) 0.4138(4) 0.0770(3) 0.0425(17) Uani 1 1 d U . .
H56A H 0.9599 0.3601 0.0876 0.064 Uiso 1 1 calc R . .
H56B H 1.0378 0.4112 0.0278 0.064 Uiso 1 1 calc R . .
H56C H 0.9402 0.4599 0.0755 0.064 Uiso 1 1 calc R . .
C57 C 1.1367(5) 0.5053(4) 0.1140(4) 0.0393(16) Uani 1 1 d U . .
H57A H 1.0893 0.5553 0.1067 0.059 Uiso 1 1 calc R . .
H57B H 1.1790 0.4925 0.0659 0.059 Uiso 1 1 calc R . .
H57C H 1.1852 0.5163 0.1529 0.059 Uiso 1 1 calc R . .
C58 C 0.7548(5) 0.3406(4) 0.4277(3) 0.0268(13) Uani 1 1 d U . .
H58A H 0.7335 0.3956 0.4495 0.040 Uiso 1 1 calc R . .
H58B H 0.8241 0.3209 0.4451 0.040 Uiso 1 1 calc R . .
H58C H 0.7004 0.2998 0.4441 0.040 Uiso 1 1 calc R . .
C59 C 0.3987(5) 0.4997(4) 0.3589(3) 0.0400(16) Uani 1 1 d U . .
C60 C 0.4396(8) 0.5793(5) 0.3871(6) 0.088(3) Uani 1 1 d U . .
H60A H 0.4975 0.5651 0.4199 0.132 Uiso 1 1 calc R . .
H60B H 0.3810 0.6105 0.4162 0.132 Uiso 1 1 calc R . .
H60C H 0.4673 0.6143 0.3437 0.132 Uiso 1 1 calc R . .
C61 C 0.3566(8) 0.4473(6) 0.4286(5) 0.084(3) Uani 1 1 d U . .
H61A H 0.3279 0.3951 0.4119 0.127 Uiso 1 1 calc R . .
H61B H 0.2996 0.4800 0.4579 0.127 Uiso 1 1 calc R . .
H61C H 0.4155 0.4333 0.4605 0.127 Uiso 1 1 calc R . .
C62 C 0.3042(9) 0.5266(8) 0.3137(6) 0.115(3) Uani 1 1 d U . .
H62A H 0.3307 0.5538 0.2655 0.172 Uiso 1 1 calc R . .
H62B H 0.2561 0.5664 0.3432 0.172 Uiso 1 1 calc R . .
H62C H 0.2648 0.4767 0.3032 0.172 Uiso 1 1 calc R . .
C63 C 0.5476(4) 0.3711(3) 0.1091(3) 0.0226(12) Uani 1 1 d U . .
C64 C 0.5384(5) 0.2766(4) 0.0929(3) 0.0342(14) Uani 1 1 d U . .
H64A H 0.4809 0.2532 0.1274 0.051 Uiso 1 1 calc R . .
H64B H 0.6066 0.2461 0.1010 0.051 Uiso 1 1 calc R . .
H64C H 0.5221 0.2705 0.0401 0.051 Uiso 1 1 calc R . .
C65 C 0.4484(5) 0.4184(4) 0.0810(3) 0.0352(15) Uani 1 1 d U . .
H65A H 0.3833 0.3944 0.1062 0.053 Uiso 1 1 calc R . .
H65B H 0.4489 0.4129 0.0258 0.053 Uiso 1 1 calc R . .
H65C H 0.4496 0.4784 0.0932 0.053 Uiso 1 1 calc R . .
C66 C 0.6467(5) 0.4048(4) 0.0614(3) 0.0299(14) Uani 1 1 d U . .
H66A H 0.6389 0.3976 0.0073 0.045 Uiso 1 1 calc R . .
H66B H 0.7115 0.3734 0.0756 0.045 Uiso 1 1 calc R . .
H66C H 0.6526 0.4650 0.0712 0.045 Uiso 1 1 calc R . .
C67 C 0.5764(11) 0.9369(10) 0.0540(9) 0.144(6) Uani 1 1 d DU . .
C68 C 0.5281(13) 0.9819(9) 0.1298(8) 0.173(7) Uani 1 1 d U . .
H68A H 0.5214 0.9399 0.1716 0.259 Uiso 1 1 calc R . .
H68B H 0.4571 1.0078 0.1220 0.259 Uiso 1 1 calc R . .
H68C H 0.5759 1.0257 0.1424 0.259 Uiso 1 1 calc R . .
C69 C 0.2519(12) 0.0864(10) 0.1682(9) 0.152(6) Uani 1 1 d DU . .
C70 C 0.1761(11) 0.0992(7) 0.1095(7) 0.129(5) Uani 1 1 d U . .
H70A H 0.2139 0.1215 0.0627 0.194 Uiso 1 1 calc R . .
H70B H 0.1182 0.1395 0.1273 0.194 Uiso 1 1 calc R . .
H70C H 0.1457 0.0451 0.0994 0.194 Uiso 1 1 calc R . .
N1 N 0.6045(14) 0.9021(10) -0.0031(9) 0.208(7) Uani 1 1 d DU . .
N2 N 0.3161(15) 0.0679(13) 0.2111(10) 0.253(9) Uani 1 1 d DU . .
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
O8 V1 O6 102.91(18) . . ?
O8 V1 O7 104.24(18) . . ?
O6 V1 O7 93.47(17) . . ?
O8 V1 O2 103.12(18) . . ?
O6 V1 O2 152.04(16) . . ?
O7 V1 O2 89.89(16) . . ?
O8 V1 O1 107.55(18) . . ?
O6 V1 O1 91.16(16) . . ?
O7 V1 O1 145.93(16) . . ?
O2 V1 O1 71.35(15) . . ?
O5 V2 O3 103.23(18) . . ?
O5 V2 O4 104.03(17) . . ?
O3 V2 O4 94.91(16) . . ?
O5 V2 O2 105.08(18) . . ?
O3 V2 O2 149.18(16) . . ?
O4 V2 O2 89.89(16) . . ?
O5 V2 O1 106.15(18) . . ?
O3 V2 O1 89.43(16) . . ?
O4 V2 O1 147.61(16) . . ?
O2 V2 O1 71.21(15) . . ?
C34 O1 V1 128.1(3) . . ?
C34 O1 V2 123.5(3) . . ?
V1 O1 V2 108.29(17) . . ?
C1 O2 V1 124.4(3) . . ?
C1 O2 V2 126.5(3) . . ?
V1 O2 V2 108.79(17) . . ?
C4 O3 V2 137.9(3) . . ?
C12 O4 V2 139.5(3) . . ?
C37 O6 V1 140.8(3) . . ?
C45 O7 V1 137.7(3) . . ?
O2 C1 C2 111.8(5) . . ?
O2 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
O2 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 C3 111.0(5) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 C9 121.0(5) . . ?
O3 C4 C5 118.6(5) . . ?
C9 C4 C5 120.4(5) . . ?
C6 C5 C4 116.9(5) . . ?
C6 C5 C30 122.0(5) . . ?
C4 C5 C30 121.1(5) . . ?
C7 C6 C5 124.3(5) . . ?
C7 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C6 C7 C8 116.3(5) . . ?
C6 C7 C26 120.4(5) . . ?
C8 C7 C26 123.3(5) . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C4 119.6(5) . . ?
C8 C9 C10 119.2(5) . . ?
C4 C9 C10 121.0(5) . . ?
C11 C10 C25 114.2(4) . . ?
C11 C10 C9 108.1(4) . . ?
C25 C10 C9 112.8(4) . . ?
C11 C10 H10 107.1 . . ?
C25 C10 H10 107.1 . . ?
C9 C10 H10 107.1 . . ?
C16 C11 C12 118.5(5) . . ?
C16 C11 C10 120.2(5) . . ?
C12 C11 C10 120.9(5) . . ?
O4 C12 C11 120.5(5) . . ?
O4 C12 C13 118.1(4) . . ?
C11 C12 C13 121.4(5) . . ?
C14 C13 C12 115.9(5) . . ?
C14 C13 C21 121.8(5) . . ?
C12 C13 C21 122.3(5) . . ?
C15 C14 C13 125.0(5) . . ?
C15 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
C14 C15 C16 117.0(5) . . ?
C14 C15 C17A 123.4(5) . . ?
C16 C15 C17A 119.6(5) . . ?
C11 C16 C15 122.1(5) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C19A C17A C15 118.5(10) . . ?
C19A C17A C20A 107.5(12) . . ?
C15 C17A C20A 104.6(8) . . ?
C19A C17A C18A 110.9(11) . . ?
C15 C17A C18A 110.3(6) . . ?
C20A C17A C18A 103.9(9) . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C23 C21 C13 111.4(4) . . ?
C23 C21 C22 107.3(5) . . ?
C13 C21 C22 110.7(4) . . ?
C23 C21 C24 106.4(5) . . ?
C13 C21 C24 111.9(4) . . ?
C22 C21 C24 108.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C28 109.0(6) . . ?
C29 C26 C7 113.0(5) . . ?
C28 C26 C7 111.5(5) . . ?
C29 C26 C27 109.5(6) . . ?
C28 C26 C27 105.7(5) . . ?
C7 C26 C27 107.8(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C32 110.9(5) . . ?
C33 C30 C31 107.9(5) . . ?
C32 C30 C31 106.0(5) . . ?
C33 C30 C5 109.6(5) . . ?
C32 C30 C5 110.7(5) . . ?
C31 C30 C5 111.7(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 C35 111.4(5) . . ?
O1 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
O1 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 109.0(5) . . ?
C34 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 C42 120.3(4) . . ?
O6 C37 C38 118.0(4) . . ?
C42 C37 C38 121.7(5) . . ?
C39 C38 C37 116.1(5) . . ?
C39 C38 C63 122.2(5) . . ?
C37 C38 C63 121.7(5) . . ?
C40 C39 C38 124.2(5) . . ?
C40 C39 H39 117.9 . . ?
C38 C39 H39 117.9 . . ?
C39 C40 C41 118.5(5) . . ?
C39 C40 C59 122.7(5) . . ?
C41 C40 C59 118.7(5) . . ?
C42 C41 C40 120.9(5) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 118.3(5) . . ?
C41 C42 C43 120.8(5) . . ?
C37 C42 C43 120.8(5) . . ?
C42 C43 C58 115.2(4) . . ?
C42 C43 C44 110.2(4) . . ?
C58 C43 C44 112.5(4) . . ?
C42 C43 H43 106.1 . . ?
C58 C43 H43 106.1 . . ?
C44 C43 H43 106.1 . . ?
C49 C44 C45 118.2(5) . . ?
C49 C44 C43 119.1(5) . . ?
C45 C44 C43 122.4(5) . . ?
O7 C45 C44 120.7(5) . . ?
O7 C45 C46 117.5(5) . . ?
C44 C45 C46 121.7(5) . . ?
C47 C46 C45 116.2(5) . . ?
C47 C46 C54 122.6(5) . . ?
C45 C46 C54 121.1(5) . . ?
C48 C47 C46 123.5(5) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C49 C48 C47 117.7(5) . . ?
C49 C48 C50A 121.0(5) . . ?
C47 C48 C50A 121.3(5) . . ?
C44 C49 C48 122.6(5) . . ?
C44 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
C51A C50A C53A 110.2(12) . . ?
C51A C50A C52A 108.0(10) . . ?
C53A C50A C52A 107.8(10) . . ?
C51A C50A C48 112.3(12) . . ?
C53A C50A C48 111.9(8) . . ?
C52A C50A C48 106.4(9) . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C46 C54 C56 108.9(5) . . ?
C46 C54 C57 111.1(5) . . ?
C56 C54 C57 107.7(5) . . ?
C46 C54 C55 110.8(5) . . ?
C56 C54 C55 111.2(5) . . ?
C57 C54 C55 107.1(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C43 C58 H58A 109.5 . . ?
C43 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C43 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C62 106.2(7) . . ?
C60 C59 C40 111.5(6) . . ?
C62 C59 C40 112.6(6) . . ?
C60 C59 C61 107.5(6) . . ?
C62 C59 C61 108.4(7) . . ?
C40 C59 C61 110.5(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C38 C63 C65 111.4(5) . . ?
C38 C63 C66 109.9(4) . . ?
C65 C63 C66 107.1(4) . . ?
C38 C63 C64 111.7(4) . . ?
C65 C63 C64 107.4(5) . . ?
C66 C63 C64 109.1(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C67 C68 174.9(14) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 C69 C70 172.4(19) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
V1 O8 1.568(4) . ?
V1 O6 1.797(4) . ?
V1 O7 1.802(4) . ?
V1 O2 1.967(4) . ?
V1 O1 1.976(4) . ?
V2 O5 1.567(4) . ?
V2 O3 1.810(3) . ?
V2 O4 1.814(4) . ?
V2 O2 1.974(4) . ?
V2 O1 1.977(4) . ?
O1 C34 1.471(6) . ?
O2 C1 1.460(6) . ?
O3 C4 1.353(6) . ?
O4 C12 1.354(6) . ?
O6 C37 1.363(6) . ?
O7 C45 1.362(6) . ?
C1 C2 1.513(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.392(7) . ?
C4 C5 1.406(7) . ?
C5 C6 1.392(7) . ?
C5 C30 1.546(8) . ?
C6 C7 1.383(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(7) . ?
C7 C26 1.541(8) . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.549(7) . ?
C10 C11 1.526(7) . ?
C10 C25 1.533(7) . ?
C10 H10 1.0000 . ?
C11 C16 1.387(8) . ?
C11 C12 1.395(7) . ?
C12 C13 1.426(7) . ?
C13 C14 1.381(7) . ?
C13 C21 1.535(7) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(8) . ?
C15 C17A 1.513(8) . ?
C16 H16 0.9500 . ?
C17A C19A 1.474(14) . ?
C17A C20A 1.580(14) . ?
C17A C18A 1.591(12) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C23 1.531(7) . ?
C21 C22 1.537(7) . ?
C21 C24 1.541(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.489(9) . ?
C26 C28 1.526(9) . ?
C26 C27 1.554(9) . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.533(8) . ?
C30 C32 1.539(8) . ?
C30 C31 1.539(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.511(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.521(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.395(7) . ?
C37 C38 1.422(7) . ?
C38 C39 1.379(7) . ?
C38 C63 1.527(7) . ?
C39 C40 1.358(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(8) . ?
C40 C59 1.528(8) . ?
C41 C42 1.394(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.524(7) . ?
C43 C58 1.527(7) . ?
C43 C44 1.531(7) . ?
C43 H43 1.0000 . ?
C44 C49 1.384(7) . ?
C44 C45 1.402(7) . ?
C45 C46 1.428(7) . ?
C46 C47 1.396(8) . ?
C46 C54 1.530(8) . ?
C47 C48 1.390(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(7) . ?
C48 C50A 1.548(8) . ?
C49 H49 0.9500 . ?
C50A C51A 1.517(13) . ?
C50A C53A 1.524(12) . ?
C50A C52A 1.541(13) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54 C56 1.534(8) . ?
C54 C57 1.540(8) . ?
C54 C55 1.541(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.496(10) . ?
C59 C62 1.522(11) . ?
C59 C61 1.531(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.533(8) . ?
C63 C66 1.542(7) . ?
C63 C64 1.544(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N1 1.181(9) . ?
C67 C68 1.59(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N2 1.174(9) . ?
C69 C70 1.468(17) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
