#------------------------------------------------------------------------------
#$Date: 2022-09-04 01:56:11 +0300 (Sun, 04 Sep 2022) $
#$Revision: 277615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711144.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_7711144
loop_
_publ_author_name
'Griffin, Samuel E.'
'Adamczyk, Olivia V.'
'Schafer, Laurel L.'
_publ_section_title
;
 Vanadium Pyridonates: Dimerization, Redox Behaviour, and Metal-Ligand
 Cooperativity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02177C
_journal_year                    2022
_chemical_formula_moiety         '0.21(C168 H168 N12 O12 V4), 0.57(C7 H8)'
_chemical_formula_sum            'C40 H40.57 N2.57 O2.57 V0.86'
_chemical_formula_weight         642.12
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-12 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0449(10)
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   27.9809(19)
_cell_length_b                   18.6624(13)
_cell_length_c                   47.284(3)
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.35
_cell_volume                     24630(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            129460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         1.313
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0556 before and 0.0530 after correction. The Ratio of minimum to maximum transmission is 0.9611. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       prism
_exptl_crystal_F_000             9488
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         22644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17129
_reflns_number_total             22644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02177c3.cif
_cod_data_source_block           ls879
_cod_database_code               7711144
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C109(H109), C42(H42), C105(H105), C31(H31), C52(H52), C50(H50),
 C17(H17), C3(H3), C91(H91), C32(H32), C140(H140), C4(H4), C18(H18), C94(H94),
 C119(H119), C122(H122), C110(H110), C46(H46), C141(H141), C5(H5), C51(H51),
 C68(H68), C58(H58), C47(H47), C139(H139), C102(H102), C71(H71), C125(H125),
 C33(H33), C53(H53), C127(H127), C45(H45), C61(H61), C133(H133), C76(H76),
 C108(H108), C124(H124), C116(H116), C28(H28), C77(H77), C39(H39), C25(H25),
 C80(H80), C79(H79), C14(H14), C49(H49), C11(H11), C78(H78), C84(H84), C83(H83),
  C87(H87), C85(H85), C86(H86), C136(H136)
2.b Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C101(H10D,H10E,H10F), C63(H63A,H63B,H63C), C38(H38A,H38B,
 H38C), C60(H60A,H60B,H60C), C118(H11A,H11B,H11C), C41(H41A,H41B,H41C),
 C104(H10G,H10H,H10I), C96(H96A,H96B,H96C), C107(H10J,H10K,H10L), C93(H93A,H93B,
 H93C), C90(H90A,H90B,H90C), C121(H12A,H12B,H12C), C132(H13D,H13E,H13F),
 C44(H44A,H44B,H44C), C74(H74A,H74B,H74C), C30(H30A,H30B,H30C), C27(H27A,H27B,
 H27C), C115(H11D,H11E,H11F), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C),
 C10(H10A,H10B,H10C), C73(H73A,H73B,H73C), C57(H57A,H57B,H57C), C67(H67A,H67B,
 H67C), C13(H13A,H13B,H13C), C81(H81A,H81B,H81C), C138(H13G,H13H,H13I),
 C135(H13J,H13K,H13L)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V3 V 0.48425(2) 0.86176(2) 0.28348(2) 0.01425(11) Uani 1 1 d . . . . .
V1 V 0.64911(2) 0.68720(2) 0.58704(2) 0.01593(11) Uani 1 1 d . . . . .
V2 V 0.69613(2) 0.81258(2) 0.63100(2) 0.01594(11) Uani 1 1 d . . . . .
O7 O 0.45052(7) 0.80166(9) 0.25546(4) 0.0180(4) Uani 1 1 d . . . . .
O8 O 0.46478(6) 0.92844(9) 0.22558(4) 0.0171(4) Uani 1 1 d . . . . .
O4 O 0.66734(7) 0.72916(9) 0.64823(4) 0.0191(4) Uani 1 1 d . . . . .
O3 O 0.60693(7) 0.76577(10) 0.59663(4) 0.0195(4) Uani 1 1 d . . . . .
O5 O 0.72443(7) 0.91331(10) 0.63427(4) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.69672(7) 0.82524(9) 0.59047(4) 0.0185(4) Uani 1 1 d . . . . .
O6 O 0.43623(7) 0.82835(9) 0.31149(3) 0.0176(4) Uani 1 1 d . . . . .
O1 O 0.65749(6) 0.58795(10) 0.56981(4) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.59155(8) 0.64815(11) 0.55897(4) 0.0161(5) Uani 1 1 d . . . . .
N7 N 0.46717(8) 0.77600(12) 0.21020(4) 0.0170(5) Uani 1 1 d . . . . .
N2 N 0.67387(8) 0.74948(11) 0.55421(4) 0.0167(5) Uani 1 1 d . . . . .
N6 N 0.49874(8) 0.89102(11) 0.32683(4) 0.0164(5) Uani 1 1 d . . . . .
N5 N 0.71661(8) 0.85033(11) 0.67273(4) 0.0180(5) Uani 1 1 d . . . . .
N4 N 0.62945(8) 0.63643(11) 0.62453(5) 0.0180(5) Uani 1 1 d . . . . .
N8 N 0.43528(8) 0.94160(11) 0.26936(4) 0.0153(5) Uani 1 1 d . . . . .
N9 N 0.23993(8) 0.24861(12) 0.36796(4) 0.0188(5) Uani 1 1 d . . . . .
C19 C 0.67232(10) 0.73289(15) 0.52633(6) 0.0221(6) Uani 1 1 d . . . . .
H19 H 0.657646 0.689153 0.520173 0.026 Uiso 1 1 calc R . . . .
C112 C 0.40986(10) 0.70343(14) 0.23333(5) 0.0189(6) Uani 1 1 d . . . . .
N3 N 0.62600(8) 0.85411(11) 0.62910(4) 0.0172(5) Uani 1 1 d . . . . .
C65 C 0.27523(10) 0.53283(14) 0.66698(5) 0.0184(6) Uani 1 1 d . . . . .
C20 C 0.59311(10) 0.81939(14) 0.61173(5) 0.0173(6) Uani 1 1 d . . . . .
C2 C 0.59668(9) 0.52973(14) 0.53863(5) 0.0162(6) Uani 1 1 d . . . . .
C128 C 0.24371(10) 0.30743(14) 0.38497(5) 0.0179(6) Uani 1 1 d . . . . .
C55 C 0.39789(9) 0.96843(14) 0.69924(5) 0.0163(6) Uani 1 1 d . . . . .
C113 C 0.38041(10) 0.68755(14) 0.25777(5) 0.0190(6) Uani 1 1 d . . . . .
C21 C 0.54455(10) 0.84242(14) 0.60938(6) 0.0188(6) Uani 1 1 d . . . . .
C36 C 0.64189(10) 0.68097(14) 0.70298(6) 0.0198(6) Uani 1 1 d . . . . .
C6 C 0.69500(9) 0.81140(14) 0.56345(5) 0.0171(6) Uani 1 1 d . . . . .
C22 C 0.50847(10) 0.81124(14) 0.58825(6) 0.0213(6) Uani 1 1 d . . . . .
C54 C 0.40019(9) 0.99025(14) 0.72994(5) 0.0152(6) Uani 1 1 d . . . . .
C34 C 0.64288(10) 0.67060(14) 0.64931(5) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.71420(10) 0.85995(14) 0.54403(5) 0.0181(6) Uani 1 1 d . . . . .
C35 C 0.63029(10) 0.64210(14) 0.67566(6) 0.0187(6) Uani 1 1 d . . . . .
C130 C 0.20540(10) 0.41407(14) 0.40853(6) 0.0212(6) Uani 1 1 d . . . . .
C109 C 0.52207(10) 0.91383(15) 0.37495(6) 0.0232(6) Uani 1 1 d . . . . .
H109 H 0.544245 0.933498 0.388987 0.028 Uiso 1 1 calc R . . . .
C66 C 0.25283(10) 0.59853(15) 0.67043(5) 0.0210(6) Uani 1 1 d . . . . .
C42 C 0.68478(11) 0.68985(16) 0.74887(6) 0.0266(7) Uani 1 1 d . . . . .
H42 H 0.709096 0.672647 0.762194 0.032 Uiso 1 1 calc R . . . .
C105 C 0.32596(11) 0.81465(16) 0.39054(6) 0.0261(7) Uani 1 1 d . . . . .
H105 H 0.301659 0.841266 0.398885 0.031 Uiso 1 1 calc R . . . .
C8 C 0.73634(10) 0.92931(15) 0.55374(5) 0.0180(6) Uani 1 1 d . . . . .
C129 C 0.20432(10) 0.35450(14) 0.38738(5) 0.0197(6) Uani 1 1 d . . . . .
C106 C 0.36766(11) 0.84999(15) 0.38362(6) 0.0237(6) Uani 1 1 d . . . . .
C31 C 0.53183(10) 0.89909(14) 0.62594(6) 0.0212(6) Uani 1 1 d . . . . .
H31 H 0.499665 0.915748 0.624520 0.025 Uiso 1 1 calc R . . . .
C64 C 0.25578(10) 0.46540(14) 0.67904(5) 0.0183(6) Uani 1 1 d . . . . .
C52 C 0.36930(10) 0.98039(15) 0.77616(6) 0.0220(6) Uani 1 1 d . . . . .
H52 H 0.347320 0.960236 0.788365 0.026 Uiso 1 1 calc R . . . .
C98 C 0.44825(10) 0.84756(14) 0.36279(5) 0.0189(6) Uani 1 1 d . . . . .
C100 C 0.39665(10) 0.73733(15) 0.36544(6) 0.0214(6) Uani 1 1 d . . . . .
C50 C 0.74519(11) 0.88538(15) 0.71890(6) 0.0241(6) Uani 1 1 d . . . . .
H50 H 0.749702 0.875715 0.738635 0.029 Uiso 1 1 calc R . . . .
C17 C 0.71177(11) 0.84136(16) 0.51583(6) 0.0264(7) Uani 1 1 d . . . . .
H17 H 0.724339 0.872964 0.502461 0.032 Uiso 1 1 calc R . . . .
C99 C 0.40341(10) 0.81107(14) 0.37075(5) 0.0191(6) Uani 1 1 d . . . . .
C1 C 0.61594(9) 0.58699(14) 0.55558(5) 0.0163(6) Uani 1 1 d . . . . .
C29 C 0.48026(10) 0.75252(15) 0.59497(6) 0.0255(7) Uani 1 1 d . . . . .
C114 C 0.39258(11) 0.63024(16) 0.27614(6) 0.0270(7) Uani 1 1 d . . . . .
C3 C 0.55203(10) 0.54230(15) 0.52508(6) 0.0210(6) Uani 1 1 d . . . . .
H3 H 0.537422 0.505765 0.513456 0.025 Uiso 1 1 calc R . . . .
C48 C 0.73297(9) 0.91182(14) 0.66189(5) 0.0163(6) Uani 1 1 d . . . . .
C62 C 0.43085(10) 0.91908(14) 0.68987(6) 0.0192(6) Uani 1 1 d . . . . .
C91 C 0.36457(10) 0.66354(15) 0.45111(6) 0.0227(6) Uani 1 1 d . . . . .
H91 H 0.372684 0.704080 0.440284 0.027 Uiso 1 1 calc R . . . .
C126 C 0.43459(9) 0.95922(13) 0.24129(5) 0.0142(5) Uani 1 1 d . . . . .
C37 C 0.61429(10) 0.74063(15) 0.70962(6) 0.0215(6) Uani 1 1 d . . . . .
C40 C 0.65741(12) 0.74803(16) 0.75604(6) 0.0275(7) Uani 1 1 d . . . . .
C92 C 0.32864(10) 0.66965(15) 0.46961(6) 0.0230(6) Uani 1 1 d . . . . .
C32 C 0.56561(10) 0.93250(14) 0.64483(6) 0.0208(6) Uani 1 1 d . . . . .
H32 H 0.556696 0.970133 0.656916 0.025 Uiso 1 1 calc R . . . .
C140 C 0.16030(11) 0.28289(16) 0.35154(6) 0.0274(7) Uani 1 1 d . . . . .
H140 H 0.132394 0.274781 0.339330 0.033 Uiso 1 1 calc R . . . .
C4 C 0.52764(10) 0.60725(15) 0.52797(6) 0.0218(6) Uani 1 1 d . . . . .
H4 H 0.497353 0.615212 0.518091 0.026 Uiso 1 1 calc R . . . .
C89 C 0.38923(10) 0.59933(15) 0.44794(6) 0.0201(6) Uani 1 1 d . . . . .
C18 C 0.69103(11) 0.77655(16) 0.50656(6) 0.0280(7) Uani 1 1 d . . . . .
H18 H 0.689936 0.763155 0.487146 0.034 Uiso 1 1 calc R . . . .
C94 C 0.31674(10) 0.60941(15) 0.48509(6) 0.0223(6) Uani 1 1 d . . . . .
H94 H 0.292379 0.613216 0.498025 0.027 Uiso 1 1 calc R . . . .
C119 C 0.30759(11) 0.70404(15) 0.28128(6) 0.0245(6) Uani 1 1 d . . . . .
H119 H 0.279177 0.730600 0.283625 0.029 Uiso 1 1 calc R . . . .
C122 C 0.40419(11) 0.66198(15) 0.20933(6) 0.0245(7) Uani 1 1 d . . . . .
H122 H 0.382345 0.622964 0.208794 0.029 Uiso 1 1 calc R . . . .
C111 C 0.44286(9) 0.76048(14) 0.23349(5) 0.0160(6) Uani 1 1 d . . . . .
C97 C 0.45958(10) 0.85482(14) 0.33404(5) 0.0167(6) Uani 1 1 d . . . . .
C110 C 0.52970(10) 0.91990(14) 0.34656(5) 0.0183(6) Uani 1 1 d . . . . .
H110 H 0.557110 0.944735 0.340934 0.022 Uiso 1 1 calc R . . . .
C95 C 0.33953(10) 0.54399(15) 0.48211(5) 0.0194(6) Uani 1 1 d . . . . .
C137 C 0.23497(10) 0.47406(15) 0.40674(6) 0.0229(6) Uani 1 1 d . . . . .
C46 C 0.59337(11) 0.54253(15) 0.64979(6) 0.0274(7) Uani 1 1 d . . . . .
H46 H 0.576837 0.498047 0.649533 0.033 Uiso 1 1 calc R . . . .
C43 C 0.67770(10) 0.65566(15) 0.72259(6) 0.0216(6) Uani 1 1 d . . . . .
C59 C 0.38969(10) 0.92114(14) 0.64257(5) 0.0193(6) Uani 1 1 d . . . . .
C141 C 0.19886(10) 0.23768(15) 0.35155(6) 0.0219(6) Uani 1 1 d . . . . .
H141 H 0.196742 0.196856 0.339531 0.026 Uiso 1 1 calc R . . . .
C120 C 0.33844(10) 0.72622(15) 0.26092(5) 0.0214(6) Uani 1 1 d . . . . .
C5 C 0.54835(9) 0.65887(15) 0.54531(5) 0.0186(6) Uani 1 1 d . . . . .
H5 H 0.532035 0.702850 0.547725 0.022 Uiso 1 1 calc R . . . .
C51 C 0.72316(10) 0.83634(15) 0.70081(6) 0.0209(6) Uani 1 1 d . . . . .
H51 H 0.712396 0.792134 0.708030 0.025 Uiso 1 1 calc R . . . .
C68 C 0.27517(11) 0.66110(15) 0.66133(6) 0.0239(6) Uani 1 1 d . . . . .
H68 H 0.259901 0.706021 0.663550 0.029 Uiso 1 1 calc R . . . .
C58 C 0.35782(10) 0.97030(14) 0.65239(5) 0.0202(6) Uani 1 1 d . . . . .
H58 H 0.333046 0.988488 0.639597 0.024 Uiso 1 1 calc R . . . .
C47 C 0.60542(10) 0.57394(14) 0.62536(6) 0.0223(6) Uani 1 1 d . . . . .
H47 H 0.596423 0.550618 0.607933 0.027 Uiso 1 1 calc R . . . .
C139 C 0.16331(11) 0.34126(15) 0.37003(6) 0.0249(7) Uani 1 1 d . . . . .
H139 H 0.136651 0.372569 0.370737 0.030 Uiso 1 1 calc R . . . .
C102 C 0.35492(11) 0.70464(16) 0.37323(6) 0.0240(6) Uani 1 1 d . . . . .
H102 H 0.350806 0.654723 0.369969 0.029 Uiso 1 1 calc R . . . .
C117 C 0.31748(11) 0.64426(15) 0.29812(6) 0.0259(7) Uani 1 1 d . . . . .
C71 C 0.33948(11) 0.59264(16) 0.64492(6) 0.0270(7) Uani 1 1 d . . . . .
H71 H 0.368799 0.590383 0.635983 0.032 Uiso 1 1 calc R . . . .
C125 C 0.46015(10) 0.73370(14) 0.18690(5) 0.0194(6) Uani 1 1 d . . . . .
H125 H 0.477037 0.744689 0.170711 0.023 Uiso 1 1 calc R . . . .
C72 C 0.31844(11) 0.52925(15) 0.65333(6) 0.0249(6) Uani 1 1 d . . . . .
C33 C 0.61176(10) 0.90895(14) 0.64520(5) 0.0190(6) Uani 1 1 d . . . . .
H33 H 0.635201 0.932349 0.657447 0.023 Uiso 1 1 calc R . . . .
C53 C 0.36831(10) 0.96165(15) 0.74743(5) 0.0200(6) Uani 1 1 d . . . . .
H53 H 0.345008 0.928399 0.739953 0.024 Uiso 1 1 calc R . . . .
C127 C 0.40307(9) 0.97130(14) 0.28588(5) 0.0185(6) Uani 1 1 d . . . . .
H127 H 0.404051 0.957761 0.305275 0.022 Uiso 1 1 calc R . . . .
C131 C 0.17393(11) 0.40946(15) 0.43042(6) 0.0241(6) Uani 1 1 d . . . . .
C88 C 0.37725(10) 0.53923(14) 0.46374(5) 0.0173(6) Uani 1 1 d . . . . .
C45 C 0.60618(11) 0.57806(15) 0.67552(6) 0.0252(7) Uani 1 1 d . . . . .
H45 H 0.598045 0.557488 0.692922 0.030 Uiso 1 1 calc R . . . .
C70 C 0.34398(12) 0.72724(16) 0.64079(7) 0.0334(8) Uani 1 1 d . . . . .
H70A H 0.348609 0.725998 0.620440 0.050 Uiso 1 1 calc GR . . . .
H70B H 0.375191 0.730817 0.651477 0.050 Uiso 1 1 calc GR . . . .
H70C H 0.324332 0.768844 0.645003 0.050 Uiso 1 1 calc GR . . . .
C61 C 0.42581(10) 0.89529(14) 0.66177(6) 0.0209(6) Uani 1 1 d . . . . .
H61 H 0.447575 0.860541 0.655573 0.025 Uiso 1 1 calc R . . . .
C103 C 0.31898(11) 0.74238(16) 0.38564(6) 0.0249(7) Uani 1 1 d . . . . .
C101 C 0.43420(11) 0.69331(15) 0.35226(6) 0.0269(7) Uani 1 1 d . . . . .
H10D H 0.434856 0.705810 0.332164 0.040 Uiso 1 1 calc GR . . . .
H10E H 0.426621 0.642313 0.354041 0.040 Uiso 1 1 calc GR . . . .
H10F H 0.465609 0.703113 0.361992 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.50219(13) 0.84337(18) 0.56184(7) 0.0393(8) Uani 1 1 d . . . . .
C63 C 0.47139(11) 0.89115(17) 0.70968(6) 0.0282(7) Uani 1 1 d . . . . .
H63A H 0.495490 0.928829 0.713146 0.042 Uiso 1 1 calc GR . . . .
H63B H 0.486090 0.849601 0.701053 0.042 Uiso 1 1 calc GR . . . .
H63C H 0.458875 0.876902 0.727690 0.042 Uiso 1 1 calc GR . . . .
C75 C 0.44741(11) 0.37997(17) 0.59002(7) 0.0316(7) Uani 1 1 d . . . . .
C133 C 0.17139(11) 0.46605(17) 0.44930(6) 0.0300(7) Uani 1 1 d . . . . .
H133 H 0.149881 0.462966 0.463929 0.036 Uiso 1 1 calc R . . . .
C76 C 0.46482(11) 0.42580(18) 0.61143(7) 0.0344(8) Uani 1 1 d . . . . .
H76 H 0.473199 0.407030 0.629785 0.041 Uiso 1 1 calc R . . . .
C38 C 0.57515(10) 0.76944(16) 0.68906(6) 0.0250(6) Uani 1 1 d . . . . .
H38A H 0.586126 0.768978 0.669835 0.038 Uiso 1 1 calc GR . . . .
H38B H 0.567402 0.818656 0.694330 0.038 Uiso 1 1 calc GR . . . .
H38C H 0.546537 0.739356 0.689692 0.038 Uiso 1 1 calc GR . . . .
C60 C 0.38569(12) 0.89706(17) 0.61196(6) 0.0287(7) Uani 1 1 d . . . . .
H60A H 0.353683 0.877226 0.607276 0.043 Uiso 1 1 calc GR . . . .
H60B H 0.409880 0.860255 0.609141 0.043 Uiso 1 1 calc GR . . . .
H60C H 0.390927 0.938109 0.599626 0.043 Uiso 1 1 calc GR . . . .
C108 C 0.48085(10) 0.87801(15) 0.38267(5) 0.0219(6) Uani 1 1 d . . . . .
H108 H 0.475133 0.874536 0.402192 0.026 Uiso 1 1 calc R . . . .
C118 C 0.28189(12) 0.61726(18) 0.31821(6) 0.0346(8) Uani 1 1 d . . . . .
H11A H 0.269549 0.657714 0.328712 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.297741 0.583165 0.331558 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.255304 0.593367 0.307387 0.052 Uiso 1 1 calc GR . . . .
C124 C 0.42997(11) 0.67611(15) 0.18566(6) 0.0238(6) Uani 1 1 d . . . . .
H124 H 0.426597 0.646623 0.169262 0.029 Uiso 1 1 calc R . . . .
C41 C 0.66482(15) 0.7824(2) 0.78499(7) 0.0480(10) Uani 1 1 d . . . . .
H41A H 0.672111 0.745279 0.799297 0.072 Uiso 1 1 calc GR . . . .
H41B H 0.635607 0.807873 0.789357 0.072 Uiso 1 1 calc GR . . . .
H41C H 0.691543 0.816375 0.785058 0.072 Uiso 1 1 calc GR . . . .
C116 C 0.36075(12) 0.60957(16) 0.29568(6) 0.0305(7) Uani 1 1 d . . . . .
H116 H 0.368832 0.570226 0.307839 0.037 Uiso 1 1 calc R . . . .
C104 C 0.27431(11) 0.70502(17) 0.39406(6) 0.0310(7) Uani 1 1 d . . . . .
H10G H 0.280166 0.684666 0.413092 0.046 Uiso 1 1 calc GR . . . .
H10H H 0.265803 0.666562 0.380515 0.046 Uiso 1 1 calc GR . . . .
H10I H 0.247935 0.739586 0.394036 0.046 Uiso 1 1 calc GR . . . .
C26 C 0.43609(11) 0.76270(18) 0.54886(7) 0.0341(8) Uani 1 1 d . . . . .
C28 C 0.44406(11) 0.72970(18) 0.57522(7) 0.0324(7) Uani 1 1 d . . . . .
H28 H 0.424303 0.690625 0.579857 0.039 Uiso 1 1 calc R . . . .
C77 C 0.47022(13) 0.49874(19) 0.60651(8) 0.0409(9) Uani 1 1 d . . . . .
H77 H 0.482189 0.529243 0.621456 0.049 Uiso 1 1 calc R . . . .
C96 C 0.32256(11) 0.47854(16) 0.49725(6) 0.0276(7) Uani 1 1 d . . . . .
H96A H 0.298087 0.492548 0.510022 0.041 Uiso 1 1 calc GR . . . .
H96B H 0.349697 0.456535 0.508262 0.041 Uiso 1 1 calc GR . . . .
H96C H 0.308889 0.444043 0.483301 0.041 Uiso 1 1 calc GR . . . .
C39 C 0.62242(11) 0.77290(15) 0.73607(6) 0.0241(6) Uani 1 1 d . . . . .
H39 H 0.603533 0.813034 0.740614 0.029 Uiso 1 1 calc R . . . .
C107 C 0.37202(13) 0.92881(16) 0.38980(7) 0.0356(8) Uani 1 1 d . . . . .
H10J H 0.340008 0.949430 0.390963 0.053 Uiso 1 1 calc GR . . . .
H10K H 0.388107 0.952465 0.374588 0.053 Uiso 1 1 calc GR . . . .
H10L H 0.390784 0.935928 0.407872 0.053 Uiso 1 1 calc GR . . . .
C93 C 0.30279(11) 0.74011(16) 0.47282(7) 0.0316(7) Uani 1 1 d . . . . .
H93A H 0.320986 0.778729 0.464532 0.047 Uiso 1 1 calc GR . . . .
H93B H 0.299852 0.749925 0.492986 0.047 Uiso 1 1 calc GR . . . .
H93C H 0.270793 0.737303 0.463025 0.047 Uiso 1 1 calc GR . . . .
C69 C 0.31887(11) 0.65908(15) 0.64922(6) 0.0252(7) Uani 1 1 d . . . . .
C90 C 0.42781(11) 0.59547(16) 0.42721(7) 0.0302(7) Uani 1 1 d . . . . .
H90A H 0.419783 0.557937 0.413175 0.045 Uiso 1 1 calc GR . . . .
H90B H 0.458587 0.584268 0.437441 0.045 Uiso 1 1 calc GR . . . .
H90C H 0.430106 0.641689 0.417565 0.045 Uiso 1 1 calc GR . . . .
C121 C 0.32627(12) 0.79109(17) 0.24261(7) 0.0327(8) Uani 1 1 d . . . . .
H12A H 0.350471 0.828377 0.246595 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.294717 0.809426 0.246798 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.325728 0.777484 0.222569 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.46566(14) 0.81837(18) 0.54252(7) 0.0416(9) Uani 1 1 d . . . . .
H25 H 0.461197 0.840630 0.524455 0.050 Uiso 1 1 calc R . . . .
C132 C 0.14228(12) 0.34413(17) 0.43384(7) 0.0322(7) Uani 1 1 d . . . . .
H13D H 0.114299 0.346785 0.420192 0.048 Uiso 1 1 calc GR . . . .
H13E H 0.131647 0.342999 0.453140 0.048 Uiso 1 1 calc GR . . . .
H13F H 0.160515 0.300546 0.430379 0.048 Uiso 1 1 calc GR . . . .
C80 C 0.43523(12) 0.4100(2) 0.56302(7) 0.0414(9) Uani 1 1 d . . . . .
H80 H 0.423037 0.379951 0.547964 0.050 Uiso 1 1 calc R . . . .
C44 C 0.70831(11) 0.59198(16) 0.71592(6) 0.0286(7) Uani 1 1 d . . . . .
H44A H 0.688845 0.548305 0.715728 0.043 Uiso 1 1 calc GR . . . .
H44B H 0.734972 0.587675 0.730407 0.043 Uiso 1 1 calc GR . . . .
H44C H 0.720955 0.598671 0.697292 0.043 Uiso 1 1 calc GR . . . .
C74 C 0.44214(14) 0.30102(19) 0.59518(9) 0.0476(9) Uani 1 1 d . . . . .
H74A H 0.473789 0.279887 0.599805 0.071 Uiso 1 1 calc GR . . . .
H74B H 0.427267 0.278185 0.578091 0.071 Uiso 1 1 calc GR . . . .
H74C H 0.421915 0.293493 0.611019 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.48909(13) 0.71416(18) 0.62289(7) 0.0399(8) Uani 1 1 d . . . . .
H30A H 0.521082 0.692542 0.623951 0.060 Uiso 1 1 calc GR . . . .
H30B H 0.464949 0.676569 0.624409 0.060 Uiso 1 1 calc GR . . . .
H30C H 0.486972 0.748417 0.638456 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.39708(13) 0.7358(2) 0.52771(8) 0.0536(11) Uani 1 1 d . . . . .
H27A H 0.400500 0.683989 0.525258 0.080 Uiso 1 1 calc GR . . . .
H27B H 0.399798 0.759857 0.509460 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.365678 0.746268 0.534702 0.080 Uiso 1 1 calc GR . . . .
C79 C 0.44080(13) 0.4818(2) 0.55831(8) 0.0447(9) Uani 1 1 d . . . . .
H79 H 0.432615 0.500959 0.539997 0.054 Uiso 1 1 calc R . . . .
C115 C 0.44049(13) 0.5931(2) 0.27488(8) 0.0470(10) Uani 1 1 d . . . . .
H11D H 0.441829 0.569135 0.256524 0.071 Uiso 1 1 calc GR . . . .
H11E H 0.444388 0.557626 0.290136 0.071 Uiso 1 1 calc GR . . . .
H11F H 0.466268 0.628666 0.277174 0.071 Uiso 1 1 calc GR . . . .
C24 C 0.5367(2) 0.9019(3) 0.55418(8) 0.0896(19) Uani 1 1 d . . . . .
H24A H 0.529083 0.946406 0.563916 0.134 Uiso 1 1 calc GR . . . .
H24B H 0.533816 0.909773 0.533640 0.134 Uiso 1 1 calc GR . . . .
H24C H 0.569607 0.887396 0.560056 0.134 Uiso 1 1 calc GR . . . .
C15 C 0.71157(10) 0.99400(15) 0.54837(5) 0.0206(6) Uani 1 1 d . . . . .
C12 C 0.78154(11) 1.06069(15) 0.56655(6) 0.0241(6) Uani 1 1 d . . . . .
C16 C 0.66017(11) 0.99356(17) 0.53620(6) 0.0299(7) Uani 1 1 d . . . . .
H16A H 0.658649 0.973746 0.516963 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.647710 1.042659 0.535585 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.640810 0.964009 0.548153 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.81005(11) 0.86188(16) 0.57333(6) 0.0278(7) Uani 1 1 d . . . . .
H10A H 0.791972 0.832213 0.585936 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.841583 0.872987 0.582632 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.814088 0.835798 0.555666 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.73485(10) 1.05851(15) 0.55464(5) 0.0221(6) Uani 1 1 d . . . . .
H14 H 0.718325 1.102222 0.550667 0.027 Uiso 1 1 calc R . . . .
C49 C 0.76093(11) 0.95003(15) 0.70776(6) 0.0234(6) Uani 1 1 d . . . . .
H49 H 0.775642 0.984539 0.720318 0.028 Uiso 1 1 calc R . . . .
C11 C 0.80479(11) 0.99622(15) 0.57288(6) 0.0230(6) Uani 1 1 d . . . . .
H11 H 0.836403 0.997110 0.581631 0.028 Uiso 1 1 calc R . . . .
C9 C 0.78311(10) 0.93059(15) 0.56678(5) 0.0193(6) Uani 1 1 d . . . . .
C78 C 0.45826(13) 0.5269(2) 0.57998(8) 0.0453(9) Uani 1 1 d . . . . .
H78 H 0.461928 0.576668 0.576577 0.054 Uiso 1 1 calc R . . . .
C82 C 0.52171(16) 0.8962(2) 0.47416(8) 0.0526(11) Uani 1 1 d . . . . .
C84 C 0.45244(18) 0.8241(2) 0.45824(7) 0.0567(12) Uani 1 1 d . . . . .
H84 H 0.420680 0.820960 0.449802 0.068 Uiso 1 1 calc R . . . .
C83 C 0.47472(16) 0.8907(2) 0.46202(7) 0.0521(11) Uani 1 1 d . . . . .
H83 H 0.457755 0.932986 0.456270 0.062 Uiso 1 1 calc R . . . .
C87 C 0.54555(19) 0.8343(2) 0.48364(9) 0.0663(13) Uani 1 1 d . . . . .
H87 H 0.576838 0.837125 0.492777 0.080 Uiso 1 1 calc R . . . .
C85 C 0.4770(2) 0.7631(2) 0.46689(9) 0.0661(14) Uani 1 1 d . . . . .
H85 H 0.462401 0.717435 0.464149 0.079 Uiso 1 1 calc R . . . .
C86 C 0.5231(2) 0.7684(2) 0.47958(8) 0.0694(14) Uani 1 1 d . . . . .
H86 H 0.539584 0.726004 0.485631 0.083 Uiso 1 1 calc R . . . .
O9 O 0.28463(7) 0.31845(10) 0.39895(4) 0.0201(4) Uani 1 1 d . . . . .
C56 C 0.36076(10) 0.99415(14) 0.68041(5) 0.0181(6) Uani 1 1 d . . . . .
C73 C 0.34171(12) 0.45838(16) 0.64772(7) 0.0344(8) Uani 1 1 d . . . . .
H73A H 0.346594 0.431558 0.665510 0.052 Uiso 1 1 calc GR . . . .
H73B H 0.372705 0.466682 0.639846 0.052 Uiso 1 1 calc GR . . . .
H73C H 0.320976 0.430792 0.634163 0.052 Uiso 1 1 calc GR . . . .
C57 C 0.32459(11) 1.04723(16) 0.69014(6) 0.0274(7) Uani 1 1 d . . . . .
H57A H 0.305378 1.024460 0.704182 0.041 Uiso 1 1 calc GR . . . .
H57B H 0.303552 1.062822 0.673855 0.041 Uiso 1 1 calc GR . . . .
H57C H 0.341376 1.088822 0.698709 0.041 Uiso 1 1 calc GR . . . .
C134 C 0.19933(11) 0.52688(16) 0.44743(6) 0.0287(7) Uani 1 1 d . . . . .
C67 C 0.20503(11) 0.60389(16) 0.68331(6) 0.0289(7) Uani 1 1 d . . . . .
H67A H 0.182681 0.569184 0.674135 0.043 Uiso 1 1 calc GR . . . .
H67B H 0.192165 0.652399 0.680483 0.043 Uiso 1 1 calc GR . . . .
H67C H 0.209267 0.593547 0.703648 0.043 Uiso 1 1 calc GR . . . .
C136 C 0.23144(11) 0.52901(16) 0.42638(6) 0.0268(7) Uani 1 1 d . . . . .
H136 H 0.251784 0.569538 0.425331 0.032 Uiso 1 1 calc R . . . .
C13 C 0.80657(12) 1.13162(16) 0.57217(6) 0.0331(8) Uani 1 1 d . . . . .
H13A H 0.801346 1.162565 0.555498 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.840996 1.123409 0.576097 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.793599 1.154836 0.588571 0.050 Uiso 1 1 calc GR . . . .
C81 C 0.54862(17) 0.9676(3) 0.47588(10) 0.0756(14) Uani 1 1 d . . . . .
H81A H 0.559800 0.979306 0.457247 0.113 Uiso 1 1 calc GR . . . .
H81B H 0.576174 0.963802 0.489784 0.113 Uiso 1 1 calc GR . . . .
H81C H 0.527112 1.005461 0.481701 0.113 Uiso 1 1 calc GR . . . .
C138 C 0.26862(11) 0.48291(16) 0.38352(6) 0.0255(7) Uani 1 1 d . . . . .
H13G H 0.301545 0.487251 0.391879 0.038 Uiso 1 1 calc GR . . . .
H13H H 0.260038 0.526191 0.372569 0.038 Uiso 1 1 calc GR . . . .
H13I H 0.266175 0.441060 0.370981 0.038 Uiso 1 1 calc GR . . . .
C135 C 0.19287(13) 0.58976(18) 0.46720(7) 0.0414(9) Uani 1 1 d . . . . .
H13J H 0.159103 0.604129 0.466054 0.062 Uiso 1 1 calc GR . . . .
H13K H 0.212569 0.630076 0.461611 0.062 Uiso 1 1 calc GR . . . .
H13L H 0.202773 0.575635 0.486705 0.062 Uiso 1 1 calc GR . . . .
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
O7 V3 O8 123.10(8) . 2_655 ?
O7 V3 O6 87.46(7) . . ?
O7 V3 N7 86.30(8) . 2_655 ?
O7 V3 N6 149.21(8) . . ?
O7 V3 N8 85.28(8) . . ?
O7 V3 C97 117.68(8) . . ?
O8 V3 O6 148.61(7) 2_655 . ?
O8 V3 N7 92.35(8) 2_655 2_655 ?
O8 V3 N6 87.46(8) 2_655 . ?
O8 V3 N8 87.05(8) 2_655 . ?
O8 V3 C97 119.21(8) 2_655 . ?
O6 V3 N7 97.06(8) . 2_655 ?
O6 V3 N6 62.97(8) . . ?
O6 V3 N8 88.77(8) . . ?
O6 V3 C97 30.84(8) . . ?
N7 V3 N6 88.91(8) 2_655 . ?
N7 V3 C97 92.47(8) 2_655 . ?
N6 V3 C97 32.17(8) . . ?
N8 V3 N7 169.53(8) . 2_655 ?
N8 V3 N6 101.49(8) . . ?
N8 V3 C97 96.94(8) . . ?
O3 V1 O1 149.32(8) . . ?
O3 V1 N1 87.65(8) . . ?
O3 V1 N2 89.57(8) . . ?
O3 V1 N4 86.82(8) . . ?
O3 V1 C1 119.29(8) . . ?
O1 V1 N1 63.05(8) . . ?
O1 V1 N2 98.87(8) . . ?
O1 V1 N4 88.40(8) . . ?
O1 V1 C1 30.86(8) . . ?
N1 V1 C1 32.19(8) . . ?
N2 V1 N1 90.18(8) . . ?
N2 V1 N4 170.96(9) . . ?
N2 V1 C1 95.82(8) . . ?
N4 V1 N1 97.94(8) . . ?
N4 V1 C1 93.17(8) . . ?
O9 V1 O3 122.89(8) 5_666 . ?
O9 V1 O1 87.30(7) 5_666 . ?
O9 V1 N1 149.07(8) 5_666 . ?
O9 V1 N2 85.68(8) 5_666 . ?
O9 V1 N4 89.33(8) 5_666 . ?
O9 V1 C1 117.82(8) 5_666 . ?
O4 V2 O5 150.46(7) . . ?
O4 V2 N5 88.24(8) . . ?
O4 V2 N9 86.17(8) . 5_666 ?
O4 V2 N3 84.31(8) . . ?
O4 V2 C48 120.29(8) . . ?
O5 V2 N5 63.18(8) . . ?
O5 V2 N9 99.90(8) . 5_666 ?
O5 V2 N3 91.13(8) . . ?
O5 V2 C48 31.02(7) . . ?
O2 V2 O4 122.88(8) . . ?
O2 V2 O5 86.10(7) . . ?
O2 V2 N5 148.84(8) . . ?
O2 V2 N9 91.29(8) . 5_666 ?
O2 V2 N3 89.19(8) . . ?
O2 V2 C48 116.81(8) . . ?
N5 V2 C48 32.20(8) . . ?
N9 V2 N5 89.16(8) 5_666 . ?
N9 V2 C48 94.13(8) 5_666 . ?
N3 V2 N5 96.11(8) . . ?
N3 V2 N9 168.97(9) . 5_666 ?
N3 V2 C48 95.49(8) . . ?
C111 O7 V3 159.78(18) . . ?
C126 O8 V3 156.64(17) . 2_655 ?
C34 O4 V2 157.50(17) . . ?
C20 O3 V1 155.47(18) . . ?
C48 O5 V2 95.64(15) . . ?
C6 O2 V2 161.34(18) . . ?
C97 O6 V3 95.70(15) . . ?
C1 O1 V1 95.47(15) . . ?
C1 N1 V1 89.81(15) . . ?
C5 N1 V1 149.15(18) . . ?
C5 N1 C1 121.0(2) . . ?
C111 N7 V3 113.55(16) . 2_655 ?
C125 N7 V3 127.70(18) . 2_655 ?
C125 N7 C111 118.6(2) . . ?
C19 N2 V1 127.28(19) . . ?
C19 N2 C6 119.5(2) . . ?
C6 N2 V1 113.16(16) . . ?
C97 N6 V3 90.69(15) . . ?
C110 N6 V3 147.31(19) . . ?
C110 N6 C97 121.4(2) . . ?
C48 N5 V2 90.33(15) . . ?
C48 N5 C51 120.7(2) . . ?
C51 N5 V2 148.45(19) . . ?
C34 N4 V1 116.00(17) . . ?
C47 N4 V1 124.84(18) . . ?
C47 N4 C34 119.2(2) . . ?
C126 N8 V3 116.34(17) . . ?
C127 N8 V3 123.61(17) . . ?
C127 N8 C126 119.9(2) . . ?
C128 N9 V2 112.99(17) . 5_666 ?
C141 N9 V2 127.73(18) . 5_666 ?
C141 N9 C128 119.1(2) . . ?
N2 C19 C18 122.7(3) . . ?
C122 C112 C113 119.3(2) . . ?
C122 C112 C111 117.9(2) . . ?
C111 C112 C113 122.8(2) . . ?
C20 N3 V2 116.17(17) . . ?
C33 N3 V2 124.42(18) . . ?
C33 N3 C20 119.3(2) . . ?
C66 C65 C64 121.1(2) . . ?
C66 C65 C72 120.2(3) . . ?
C72 C65 C64 118.7(2) . . ?
O3 C20 N3 119.0(2) . . ?
O3 C20 C21 120.5(2) . . ?
N3 C20 C21 120.5(2) . . ?
C1 C2 C88 121.7(2) . 5_666 ?
C3 C2 C1 115.4(2) . . ?
C3 C2 C88 122.9(2) . 5_666 ?
N9 C128 C129 121.2(2) . . ?
O9 C128 N9 117.3(2) . . ?
O9 C128 C129 121.5(2) . . ?
C62 C55 C54 120.0(2) . . ?
C62 C55 C56 120.0(2) . . ?
C56 C55 C54 119.9(2) . . ?
C114 C113 C112 120.4(3) . . ?
C120 C113 C112 119.6(2) . . ?
C120 C113 C114 119.8(3) . . ?
C20 C21 C22 122.3(2) . . ?
C31 C21 C20 118.1(3) . . ?
C31 C21 C22 119.4(2) . . ?
C37 C36 C35 119.2(2) . . ?
C43 C36 C35 120.7(2) . . ?
C43 C36 C37 120.0(2) . . ?
O2 C6 N2 118.1(2) . . ?
O2 C6 C7 121.2(2) . . ?
N2 C6 C7 120.7(2) . . ?
C29 C22 C21 121.3(3) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 C29 120.4(3) . . ?
C126 C54 C55 121.6(2) 6_576 . ?
C53 C54 C55 119.5(2) . . ?
C53 C54 C126 118.9(2) . 6_576 ?
O4 C34 N4 118.4(2) . . ?
O4 C34 C35 121.0(2) . . ?
N4 C34 C35 120.5(2) . . ?
C6 C7 C8 121.4(2) . . ?
C17 C7 C6 118.0(3) . . ?
C17 C7 C8 120.5(2) . . ?
C34 C35 C36 121.5(2) . . ?
C45 C35 C36 120.2(2) . . ?
C45 C35 C34 118.3(2) . . ?
C137 C130 C129 122.6(3) . . ?
C137 C130 C131 119.8(3) . . ?
C131 C130 C129 117.5(2) . . ?
C110 C109 C108 118.6(3) . . ?
C65 C66 C68 118.8(3) . . ?
C65 C66 C67 121.6(3) . . ?
C68 C66 C67 119.6(3) . . ?
C40 C42 C43 122.0(3) . . ?
C103 C105 C106 122.1(3) . . ?
C15 C8 C7 120.0(2) . . ?
C15 C8 C9 119.7(3) . . ?
C9 C8 C7 120.2(2) . . ?
C128 C129 C130 122.3(2) . . ?
C139 C129 C128 117.2(2) . . ?
C139 C129 C130 120.4(3) . . ?
C105 C106 C99 119.2(3) . . ?
C105 C106 C107 118.3(3) . . ?
C99 C106 C107 122.6(3) . . ?
C21 C31 C32 121.0(3) . . ?
C48 C64 C65 122.5(2) 3_445 . ?
C49 C64 C65 122.1(2) 3_445 . ?
C49 C64 C48 115.3(2) 3_445 3_445 ?
C127 C52 C53 117.3(3) 6_576 . ?
C97 C98 C99 122.0(2) . . ?
C108 C98 C99 122.6(2) . . ?
C108 C98 C97 115.4(2) . . ?
C99 C100 C101 121.2(3) . . ?
C102 C100 C99 119.1(3) . . ?
C102 C100 C101 119.7(3) . . ?
C51 C50 C49 118.7(2) . . ?
C7 C17 C18 120.9(3) . . ?
C106 C99 C98 120.4(2) . . ?
C106 C99 C100 119.4(3) . . ?
C100 C99 C98 120.2(2) . . ?
O1 C1 V1 53.67(12) . . ?
O1 C1 N1 111.6(2) . . ?
O1 C1 C2 126.3(2) . . ?
N1 C1 V1 57.99(13) . . ?
N1 C1 C2 122.0(2) . . ?
C2 C1 V1 178.3(2) . . ?
C22 C29 C30 120.7(3) . . ?
C28 C29 C22 118.8(3) . . ?
C28 C29 C30 120.5(3) . . ?
C113 C114 C115 120.0(3) . . ?
C116 C114 C113 119.1(3) . . ?
C116 C114 C115 120.8(3) . . ?
C2 C3 C4 122.1(3) . . ?
O5 C48 V2 53.34(12) . . ?
O5 C48 N5 110.7(2) . . ?
O5 C48 C64 126.9(2) . 3 ?
N5 C48 V2 57.46(13) . . ?
N5 C48 C64 122.4(2) . 3 ?
C64 C48 V2 177.1(2) 3 . ?
C55 C62 C61 119.1(2) . . ?
C55 C62 C63 120.9(2) . . ?
C61 C62 C63 120.0(2) . . ?
C92 C91 C89 121.7(3) . . ?
O8 C126 N8 119.0(2) . . ?
O8 C126 C54 121.8(2) . 6_575 ?
N8 C126 C54 119.2(2) . 6_575 ?
C36 C37 C38 121.6(2) . . ?
C39 C37 C36 119.1(3) . . ?
C39 C37 C38 119.3(2) . . ?
C42 C40 C41 120.8(3) . . ?
C42 C40 C39 118.1(3) . . ?
C39 C40 C41 121.2(3) . . ?
C91 C92 C94 118.5(3) . . ?
C91 C92 C93 120.6(3) . . ?
C94 C92 C93 120.9(3) . . ?
C33 C32 C31 117.5(3) . . ?
C141 C140 C139 117.9(3) . . ?
C5 C4 C3 118.6(3) . . ?
C91 C89 C88 119.4(3) . . ?
C91 C89 C90 119.5(3) . . ?
C88 C89 C90 121.1(2) . . ?
C19 C18 C17 118.1(3) . . ?
C95 C94 C92 121.8(3) . . ?
C117 C119 C120 121.6(3) . . ?
C112 C122 C124 121.3(3) . . ?
O7 C111 N7 117.2(2) . . ?
O7 C111 C112 121.5(2) . . ?
N7 C111 C112 121.3(2) . . ?
O6 C97 V3 53.46(12) . . ?
O6 C97 N6 110.5(2) . . ?
O6 C97 C98 127.6(2) . . ?
N6 C97 V3 57.15(13) . . ?
N6 C97 C98 121.8(2) . . ?
C98 C97 V3 176.2(2) . . ?
N6 C110 C109 120.5(3) . . ?
C94 C95 C88 119.0(3) . . ?
C94 C95 C96 120.1(3) . . ?
C88 C95 C96 120.9(2) . . ?
C130 C137 C138 122.4(3) . . ?
C136 C137 C130 118.7(3) . . ?
C136 C137 C138 118.9(3) . . ?
C47 C46 C45 117.9(3) . . ?
C36 C43 C44 121.2(2) . . ?
C42 C43 C36 119.0(3) . . ?
C42 C43 C44 119.8(3) . . ?
C58 C59 C61 117.7(2) . . ?
C58 C59 C60 120.8(2) . . ?
C61 C59 C60 121.4(3) . . ?
N9 C141 C140 122.9(3) . . ?
C113 C120 C119 119.0(3) . . ?
C113 C120 C121 120.7(2) . . ?
C119 C120 C121 120.3(3) . . ?
N1 C5 C4 120.8(3) . . ?
N5 C51 C50 120.5(3) . . ?
C69 C68 C66 121.8(3) . . ?
C59 C58 C56 122.3(3) . . ?
N4 C47 C46 123.5(3) . . ?
C129 C139 C140 121.4(3) . . ?
C100 C102 C103 122.4(3) . . ?
C119 C117 C118 121.0(3) . . ?
C116 C117 C119 117.9(3) . . ?
C116 C117 C118 121.0(3) . . ?
C69 C71 C72 121.9(3) . . ?
N7 C125 C124 123.1(2) . . ?
C65 C72 C73 121.1(3) . . ?
C71 C72 C65 118.9(3) . . ?
C71 C72 C73 120.0(3) . . ?
N3 C33 C32 123.6(3) . . ?
C54 C53 C52 121.3(3) . . ?
N8 C127 C52 123.5(2) . 6_575 ?
C130 C131 C132 121.7(3) . . ?
C133 C131 C130 119.3(3) . . ?
C133 C131 C132 119.0(3) . . ?
C89 C88 C2 121.0(2) . 5_666 ?
C89 C88 C95 119.6(2) . . ?
C95 C88 C2 119.4(2) . 5_666 ?
C35 C45 C46 120.6(3) . . ?
C59 C61 C62 121.9(3) . . ?
C105 C103 C102 117.9(3) . . ?
C105 C103 C104 121.1(3) . . ?
C102 C103 C104 121.0(3) . . ?
C22 C23 C25 118.9(3) . . ?
C22 C23 C24 118.9(3) . . ?
C25 C23 C24 122.1(3) . . ?
C76 C75 C80 117.7(3) . . ?
C76 C75 C74 121.3(3) . . ?
C80 C75 C74 121.0(3) . . ?
C134 C133 C131 121.9(3) . . ?
C75 C76 C77 121.2(3) . . ?
C98 C108 C109 122.2(2) . . ?
C125 C124 C122 117.8(3) . . ?
C114 C116 C117 122.2(3) . . ?
C28 C26 C27 120.5(3) . . ?
C25 C26 C28 117.9(3) . . ?
C25 C26 C27 121.6(3) . . ?
C26 C28 C29 121.8(3) . . ?
C78 C77 C76 120.2(3) . . ?
C40 C39 C37 121.9(3) . . ?
C68 C69 C71 118.2(3) . . ?
C68 C69 C70 121.5(3) . . ?
C71 C69 C70 120.3(3) . . ?
C26 C25 C23 122.1(3) . . ?
C79 C80 C75 120.8(3) . . ?
C80 C79 C78 120.8(3) . . ?
C8 C15 C16 120.5(3) . . ?
C14 C15 C8 119.1(3) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C12 C11 118.4(3) . . ?
C14 C12 C13 120.6(3) . . ?
C11 C12 C13 121.0(3) . . ?
C12 C14 C15 121.7(3) . . ?
C64 C49 C50 122.2(3) 3 . ?
C9 C11 C12 121.9(3) . . ?
C8 C9 C10 120.7(2) . . ?
C11 C9 C8 119.0(3) . . ?
C11 C9 C10 120.2(3) . . ?
C77 C78 C79 119.4(3) . . ?
C83 C82 C81 121.9(4) . . ?
C87 C82 C83 119.1(4) . . ?
C87 C82 C81 118.9(4) . . ?
C85 C84 C83 119.3(4) . . ?
C84 C83 C82 121.0(4) . . ?
C86 C87 C82 119.2(5) . . ?
C84 C85 C86 119.9(4) . . ?
C85 C86 C87 121.4(5) . . ?
C128 O9 V1 163.62(18) . 5_666 ?
C55 C56 C57 120.8(2) . . ?
C58 C56 C55 119.0(2) . . ?
C58 C56 C57 120.2(2) . . ?
C133 C134 C136 117.8(3) . . ?
C133 C134 C135 120.1(3) . . ?
C136 C134 C135 122.0(3) . . ?
C134 C136 C137 122.5(3) . . ?
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
V3 O7 1.9305(18) . ?
V3 O8 1.9627(18) 2_655 ?
V3 O6 2.0492(18) . ?
V3 N7 2.107(2) 2_655 ?
V3 N6 2.132(2) . ?
V3 N8 2.101(2) . ?
V3 C97 2.538(3) . ?
V1 O3 1.9558(19) . ?
V1 O1 2.0436(18) . ?
V1 N1 2.141(2) . ?
V1 N2 2.096(2) . ?
V1 N4 2.117(2) . ?
V1 C1 2.525(3) . ?
V1 O9 1.9272(19) 5_666 ?
V2 O4 1.9568(18) . ?
V2 O5 2.0415(18) . ?
V2 O2 1.9322(18) . ?
V2 N5 2.135(2) . ?
V2 N9 2.120(2) 5_666 ?
V2 N3 2.106(2) . ?
V2 C48 2.533(3) . ?
O7 C111 1.298(3) . ?
O8 C126 1.298(3) . ?
O4 C34 1.293(3) . ?
O3 C20 1.304(3) . ?
O5 C48 1.312(3) . ?
O2 C6 1.301(3) . ?
O6 C97 1.308(3) . ?
O1 C1 1.301(3) . ?
N1 C1 1.345(3) . ?
N1 C5 1.345(3) . ?
N7 C111 1.366(3) . ?
N7 C125 1.358(3) . ?
N2 C19 1.352(3) . ?
N2 C6 1.356(3) . ?
N6 C97 1.351(3) . ?
N6 C110 1.341(3) . ?
N5 C48 1.350(3) . ?
N5 C51 1.353(3) . ?
N4 C34 1.364(3) . ?
N4 C47 1.348(3) . ?
N8 C126 1.366(3) . ?
N8 C127 1.352(3) . ?
N9 C128 1.360(3) . ?
N9 C141 1.356(3) . ?
C19 C18 1.371(4) . ?
C112 C113 1.495(4) . ?
C112 C122 1.373(4) . ?
C112 C111 1.409(4) . ?
N3 C20 1.355(3) . ?
N3 C33 1.352(3) . ?
C65 C66 1.392(4) . ?
C65 C64 1.500(4) . ?
C65 C72 1.412(4) . ?
C20 C21 1.422(4) . ?
C2 C1 1.419(4) . ?
C2 C3 1.383(4) . ?
C2 C88 1.487(4) 5_666 ?
C128 C129 1.420(4) . ?
C128 O9 1.298(3) . ?
C55 C54 1.505(3) . ?
C55 C62 1.397(4) . ?
C55 C56 1.404(4) . ?
C113 C114 1.405(4) . ?
C113 C120 1.395(4) . ?
C21 C22 1.488(4) . ?
C21 C31 1.378(4) . ?
C36 C35 1.497(4) . ?
C36 C37 1.403(4) . ?
C36 C43 1.398(4) . ?
C6 C7 1.422(4) . ?
C22 C29 1.400(4) . ?
C22 C23 1.385(4) . ?
C54 C126 1.425(4) 6_576 ?
C54 C53 1.367(4) . ?
C34 C35 1.421(4) . ?
C7 C8 1.493(4) . ?
C7 C17 1.375(4) . ?
C35 C45 1.372(4) . ?
C130 C129 1.494(4) . ?
C130 C137 1.398(4) . ?
C130 C131 1.408(4) . ?
C109 C110 1.379(4) . ?
C109 C108 1.403(4) . ?
C66 C68 1.406(4) . ?
C66 C67 1.511(4) . ?
C42 C40 1.385(4) . ?
C42 C43 1.398(4) . ?
C105 C106 1.399(4) . ?
C105 C103 1.380(4) . ?
C8 C15 1.406(4) . ?
C8 C9 1.407(4) . ?
C129 C139 1.385(4) . ?
C106 C99 1.408(4) . ?
C106 C107 1.503(4) . ?
C31 C32 1.400(4) . ?
C64 C48 1.411(4) 3_445 ?
C64 C49 1.386(4) 3_445 ?
C52 C53 1.401(4) . ?
C52 C127 1.362(4) 6_576 ?
C98 C99 1.499(4) . ?
C98 C97 1.424(4) . ?
C98 C108 1.385(4) . ?
C100 C99 1.409(4) . ?
C100 C102 1.390(4) . ?
C100 C101 1.503(4) . ?
C50 C51 1.369(4) . ?
C50 C49 1.400(4) . ?
C17 C18 1.399(4) . ?
C29 C28 1.395(4) . ?
C29 C30 1.506(4) . ?
C114 C116 1.382(4) . ?
C114 C115 1.514(5) . ?
C3 C4 1.403(4) . ?
C62 C61 1.399(4) . ?
C62 C63 1.512(4) . ?
C91 C92 1.383(4) . ?
C91 C89 1.396(4) . ?
C37 C38 1.511(4) . ?
C37 C39 1.393(4) . ?
C40 C41 1.513(4) . ?
C40 C39 1.391(4) . ?
C92 C94 1.395(4) . ?
C92 C93 1.514(4) . ?
C32 C33 1.363(4) . ?
C140 C141 1.370(4) . ?
C140 C139 1.396(4) . ?
C4 C5 1.367(4) . ?
C89 C88 1.402(4) . ?
C89 C90 1.510(4) . ?
C94 C95 1.389(4) . ?
C119 C120 1.400(4) . ?
C119 C117 1.387(4) . ?
C122 C124 1.399(4) . ?
C95 C88 1.416(4) . ?
C95 C96 1.509(4) . ?
C137 C136 1.392(4) . ?
C137 C138 1.505(4) . ?
C46 C47 1.359(4) . ?
C46 C45 1.410(4) . ?
C43 C44 1.511(4) . ?
C59 C58 1.382(4) . ?
C59 C61 1.396(4) . ?
C59 C60 1.512(4) . ?
C120 C121 1.513(4) . ?
C68 C69 1.387(4) . ?
C58 C56 1.395(4) . ?
C102 C103 1.391(4) . ?
C117 C118 1.511(4) . ?
C117 C116 1.385(4) . ?
C71 C72 1.392(4) . ?
C71 C69 1.388(4) . ?
C125 C124 1.365(4) . ?
C72 C73 1.506(4) . ?
C131 C133 1.388(4) . ?
C131 C132 1.522(4) . ?
C70 C69 1.520(4) . ?
C103 C104 1.509(4) . ?
C23 C25 1.402(5) . ?
C23 C24 1.520(5) . ?
C75 C76 1.387(5) . ?
C75 C80 1.414(5) . ?
C75 C74 1.502(5) . ?
C133 C134 1.385(4) . ?
C76 C77 1.391(5) . ?
C26 C28 1.394(5) . ?
C26 C25 1.374(5) . ?
C26 C27 1.513(4) . ?
C77 C78 1.379(5) . ?
C80 C79 1.369(5) . ?
C79 C78 1.388(5) . ?
C15 C16 1.511(4) . ?
C15 C14 1.391(4) . ?
C12 C14 1.386(4) . ?
C12 C11 1.390(4) . ?
C12 C13 1.512(4) . ?
C10 C9 1.508(4) . ?
C11 C9 1.388(4) . ?
C82 C83 1.401(6) . ?
C82 C87 1.392(6) . ?
C82 C81 1.530(6) . ?
C84 C83 1.396(5) . ?
C84 C85 1.378(6) . ?
C87 C86 1.389(6) . ?
C85 C86 1.386(7) . ?
C56 C57 1.511(4) . ?
C134 C136 1.388(4) . ?
C134 C135 1.519(4) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.094 0.250 367.0 90.1 ?
2 0.000 0.094 0.750 367.0 90.1 ?
3 0.104 0.396 0.000 7.2 0.0 ?
4 0.104 0.604 0.500 7.2 0.0 ?
5 0.184 0.292 0.925 8.1 0.0 ?
6 0.184 0.708 0.425 8.1 0.0 ?
7 0.316 0.208 0.075 8.1 0.0 ?
8 0.316 0.792 0.575 8.1 0.0 ?
9 0.500 0.406 0.250 367.0 90.1 ?
10 0.500 0.594 0.750 367.0 90.1 ?
11 0.396 0.104 0.000 7.2 0.0 ?
12 0.396 0.896 0.500 7.2 0.0 ?
13 0.604 0.104 0.500 7.2 0.0 ?
14 0.604 0.896 0.000 7.2 0.0 ?
15 0.684 0.208 0.425 8.1 0.0 ?
16 0.684 0.792 0.925 8.1 0.0 ?
17 0.816 0.292 0.575 8.1 0.0 ?
18 0.816 0.708 0.075 8.1 0.0 ?
19 0.896 0.396 0.500 7.2 0.0 ?
20 0.896 0.604 0.000 7.2 0.0 ?
