#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:09:07 +0200 (Sat 06 de May de 2017) $
#$Revision: 196441 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/25/7042540.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_7042540
loop_
_publ_author_name
'Bayaguud, Aruuhan'
'Li, JianDa'
'She, Shan'
'Wei, Yongge'
_publ_section_title
;
 A simple synthetic route to polyoxovanadate-based organic-inorganic
 hybrids using EEDQ as an ester coupling agent.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4602
_journal_page_last               4608
_journal_paper_doi               10.1039/c7dt00274b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '2(C7 H8 F3 O11.5 V3), 2(C16 H36 N)'
_chemical_formula_sum            'C46 H88 F6 N2 O23 V6'
_chemical_formula_weight         1456.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-09-10 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9704(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5215(4)
_cell_length_b                   15.8480(2)
_cell_length_c                   18.2434(3)
_cell_measurement_reflns_used    11294
_cell_measurement_temperature    105.5
_cell_measurement_theta_max      29.1806
_cell_measurement_theta_min      3.0412
_cell_volume                     6345.32(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      105.5
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0609   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0609   77.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -86.00   12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0609  -77.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -53.0000  -65.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -37.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -38.00   18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -37.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega   -5.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390   37.0000 -150.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0034430000
_diffrn_orient_matrix_UB_12      -0.0286628000
_diffrn_orient_matrix_UB_13      0.0286251000
_diffrn_orient_matrix_UB_21      0.0321217000
_diffrn_orient_matrix_UB_22      -0.0033836000
_diffrn_orient_matrix_UB_23      0.0118683000
_diffrn_orient_matrix_UB_31      0.0002784000
_diffrn_orient_matrix_UB_32      0.0342248000
_diffrn_orient_matrix_UB_33      0.0251405000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.047
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         12449
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+12.8423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10379
_reflns_number_total             12449
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00274b2.cif
_cod_data_source_block           exp_sanfuyichun
_cod_depositor_comments
'Adding full bibliography for 7042538--7042542.cif.'
_cod_original_cell_volume        6345.29(19)
_cod_database_code               7042540
_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.
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C7, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C7 \\sim C12 \\sim C13: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C11 \\sim C10: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C19) = Uanis(C1A)
Uanis(C15) = Uanis(C8) = Uanis(C1D)
Uanis(C1C) = Uanis(C1E)
Uanis(N) = Uanis(C1) = Uanis(C10)
Uanis(C42) = Uanis(O25) = Uanis(O55)
4. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(C1A)=Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=FVAR(2)
 Sof(H3BC)=Sof(H3BD)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1E)=Sof(H1EA)=
 Sof(H1EB)=1-FVAR(3)
 Sof(H3AA)=Sof(H3AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=FVAR(3)
 Sof(H65C)=Sof(H65D)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(4)
 Sof(H65A)=Sof(H65B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C35(H35A,H35B), C38(H38A,H38B), C41(H41A,H41B), C43(H43A,
 H43B), C50(H50A,H50B), C56(H56A,H56B), C61(H61A,H61B), C65(H65A,H65B),
 C65(H65C,H65D), C77(H77A,H77B), C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B),
  C33(H33A,H33B), C34(H34A,H34B), C39(H39A,H39B), C40(H40A,H40B), C44(H44A,
 H44B), C46(H46A,H46B), C52(H52A,H52B), C53(H53A,H53B), C57(H57A,H57B), C1(H1A,
 H1B), C3(H3AA,H3AB), C3(H3BC,H3BD), C5(H5A,H5B), C7(H7A,H7B), C0AA(H0AA,H0AB),
 C11(H11A,H11B), C12(H12A,H12B), C10(H10A,H10B), C21(H21A,H21B), C2(H2A,H2B),
 C9(H9A,H9B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B),
 C1B(H1BA,H1BB), C8(H8A,H8B), C15(H15A,H15B), C1E(H1EA,H1EB)
5.b Me refined with riding coordinates:
 C1A(H1AD,H1AE,H1AF)
5.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C59(H59A,H59B,H59C), C64(H64A,H64B,H64C), C67(H67A,H67B,
 H67C), C4(H4A,H4B,H4C), C1AA(H1AA,H1AB,H1AC), C13(H13A,H13B,H13C), C6(H6A,H6B,
 H6C), C1C(H1CA,H1CB,H1CC), C18(H18A,H18B,H18C), C1D(H1DA,H1DB,H1DC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
V1 V 0.48278(2) 0.36337(3) 0.47039(3) 0.01505(11) Uani 1 1 d . . . . .
V2 V 0.03974(2) 0.37075(3) 0.50219(3) 0.01725(11) Uani 1 1 d . . . . .
V3 V 0.08846(2) 0.56813(3) 0.50237(3) 0.01848(11) Uani 1 1 d . . . . .
V4 V 0.44498(2) 0.50080(3) 0.58797(2) 0.01529(11) Uani 1 1 d . . . . .
V5 V 0.00802(2) 0.50723(3) 0.62390(3) 0.01725(11) Uani 1 1 d . . . . .
V6 V 0.42416(2) 0.54859(3) 0.40754(3) 0.01580(11) Uani 1 1 d . . . . .
O1 O 0.53031(8) 0.38804(12) 0.40449(10) 0.0160(4) Uani 1 1 d . . . . .
O2 O 0.54712(9) 0.35050(12) 0.55075(10) 0.0167(4) Uani 1 1 d . . . . .
O3 O 0.41279(8) 0.42155(12) 0.39844(10) 0.0150(4) Uani 1 1 d . . . . .
O4 O 0.02586(9) 0.38993(12) 0.39988(10) 0.0186(4) Uani 1 1 d . . . . .
O5 O 0.11410(9) 0.44634(12) 0.51424(11) 0.0181(4) Uani 1 1 d . . . . .
O6 O 0.38283(8) 0.53238(11) 0.49393(10) 0.0144(4) Uani 1 1 d . . . . .
O7 O 0.48346(9) 0.53802(12) 0.35384(10) 0.0166(4) Uani 1 1 d . . . . .
O8 O 0.42929(8) 0.38345(11) 0.54461(10) 0.0149(4) Uani 1 1 d . . . . .
O9 O -0.06489(9) 0.44978(12) 0.59869(11) 0.0199(4) Uani 1 1 d . . . . .
O10 O -0.03875(9) 0.33971(12) 0.49836(11) 0.0199(4) Uani 1 1 d . . . . .
O11 O 0.08896(9) 0.55518(12) 0.61355(11) 0.0182(4) Uani 1 1 d . . . . .
O12 O 0.36457(9) 0.57355(12) 0.34507(11) 0.0204(4) Uani 1 1 d . . . . .
O13 O 0.45988(9) 0.26845(12) 0.44935(11) 0.0196(4) Uani 1 1 d . . . . .
O14 O 0.04934(9) 0.39597(12) 0.61189(10) 0.0184(4) Uani 1 1 d . . . . .
O15 O 0.07751(10) 0.28450(12) 0.51315(11) 0.0227(4) Uani 1 1 d . . . . .
O16 O 0.22308(9) 0.41420(14) 0.40445(12) 0.0262(5) Uani 1 1 d . . . . .
O17 O 0.0000 0.5000 0.5000 0.0152(5) Uani 1 2 d S T P . .
O18 O 0.15551(10) 0.60757(13) 0.51427(12) 0.0253(5) Uani 1 1 d . . . . .
O19 O 0.5000 0.5000 0.5000 0.0129(5) Uani 1 2 d S T P . .
O21 O 0.39826(9) 0.49576(12) 0.64250(11) 0.0197(4) Uani 1 1 d . . . . .
O22 O 0.02457(10) 0.50665(12) 0.71431(11) 0.0225(4) Uani 1 1 d . . . . .
O23 O 0.25351(10) 0.28853(15) 0.45678(14) 0.0343(6) Uani 1 1 d . . . . .
F24 F 0.10255(11) 0.33152(18) 0.26260(13) 0.0622(7) Uani 1 1 d . . . . .
O25 O 0.20784(12) 0.40603(18) 0.77638(14) 0.0439(4) Uani 1 1 d . . . . .
C26 C 0.16771(14) 0.4243(2) 0.56965(16) 0.0230(6) Uani 1 1 d . . . . .
H26A H 0.2011 0.4604 0.5639 0.028 Uiso 1 1 calc R . . . .
H26B H 0.1789 0.3664 0.5618 0.028 Uiso 1 1 calc R . . . .
C27 C 0.32808(13) 0.39957(18) 0.46125(15) 0.0175(6) Uani 1 1 d . . . . .
F29 F 0.16247(12) 0.43369(16) 0.25269(13) 0.0580(7) Uani 1 1 d . . . . .
C31 C 0.26485(13) 0.35871(19) 0.44305(16) 0.0197(6) Uani 1 1 d . . . . .
C35 C 0.36833(12) 0.35161(18) 0.52757(15) 0.0167(6) Uani 1 1 d . . . . .
H35A H 0.3511 0.3571 0.5715 0.020 Uiso 1 1 calc R . . . .
H35B H 0.3689 0.2922 0.5151 0.020 Uiso 1 1 calc R . . . .
C36 C 0.15743(14) 0.43386(19) 0.64982(16) 0.0236(6) Uani 1 1 d . . . . .
F37 F 0.19879(11) 0.30996(16) 0.28046(13) 0.0581(7) Uani 1 1 d . . . . .
C38 C 0.32437(12) 0.49364(17) 0.47978(16) 0.0176(6) Uani 1 1 d . . . . .
H38A H 0.2975 0.5219 0.4380 0.021 Uiso 1 1 calc R . . . .
H38B H 0.3072 0.4998 0.5237 0.021 Uiso 1 1 calc R . . . .
C41 C 0.14315(14) 0.52688(19) 0.66430(16) 0.0226(6) Uani 1 1 d . . . . .
H41A H 0.1383 0.5328 0.7156 0.027 Uiso 1 1 calc R . . . .
H41B H 0.1771 0.5620 0.6587 0.027 Uiso 1 1 calc R . . . .
C42 C 0.21754(18) 0.4082(3) 0.7055(2) 0.0439(4) Uani 1 1 d . . . . .
C43 C 0.35297(13) 0.38840(18) 0.38935(15) 0.0183(6) Uani 1 1 d . . . . .
H43A H 0.3534 0.3289 0.3771 0.022 Uiso 1 1 calc R . . . .
H43B H 0.3261 0.4168 0.3477 0.022 Uiso 1 1 calc R . . . .
N N 0.51724(14) 0.17300(17) 0.69324(14) 0.0304(6) Uani 1 1 d . . . . .
F48 F 0.30574(14) 0.51297(19) 0.83065(17) 0.0761(8) Uani 1 1 d . . . . .
C50 C 0.10575(14) 0.37609(19) 0.66245(16) 0.0228(6) Uani 1 1 d . . . . .
H50A H 0.1162 0.3178 0.6553 0.027 Uiso 1 1 calc R . . . .
H50B H 0.1013 0.3823 0.7138 0.027 Uiso 1 1 calc R . . . .
F51 F 0.33719(13) 0.4337(2) 0.92816(15) 0.0862(10) Uani 1 1 d . . . . .
F54 F 0.25081(14) 0.4971(2) 0.91099(17) 0.0788(9) Uani 1 1 d . . . . .
O55 O 0.26123(12) 0.38664(18) 0.68824(14) 0.0439(4) Uani 1 1 d . . . . .
C56 C 0.16242(14) 0.3826(2) 0.37414(19) 0.0304(7) Uani 1 1 d . . . . .
H56A H 0.1324 0.4243 0.3804 0.036 Uiso 1 1 calc R . . . .
H56B H 0.1555 0.3317 0.4005 0.036 Uiso 1 1 calc R . . . .
C58 C 0.15650(16) 0.3642(2) 0.2929(2) 0.0366(8) Uani 1 1 d . . . . .
C61 C 0.25912(18) 0.3803(3) 0.8342(2) 0.0437(9) Uani 1 1 d . . . . .
H61A H 0.2886 0.3511 0.8119 0.052 Uiso 1 1 calc R . . . .
H61B H 0.2458 0.3418 0.8686 0.052 Uiso 1 1 calc R . . . .
C63 C 0.2879(2) 0.4561(3) 0.8759(2) 0.0517(11) Uani 1 1 d . . . . .
C65 C 0.57690(17) 0.1556(2) 0.74764(18) 0.0351(8) Uani 1 1 d . . . . .
H65A H 0.5861 0.0963 0.7433 0.042 Uiso 0.774(8) 1 calc R . . A 1
H65B H 0.5705 0.1641 0.7980 0.042 Uiso 0.774(8) 1 calc R . . A 1
H65C H 0.5997 0.1110 0.7300 0.042 Uiso 0.226(8) 1 calc R . . A 2
H65D H 0.5713 0.1419 0.7975 0.042 Uiso 0.226(8) 1 calc R . . A 2
C77 C 0.6335(3) 0.2056(6) 0.7417(3) 0.066(2) Uani 0.774(8) 1 d . . . A 1
H77A H 0.6254 0.2650 0.7476 0.079 Uiso 0.774(8) 1 calc R . . A 1
H77B H 0.6403 0.1980 0.6914 0.079 Uiso 0.774(8) 1 calc R . . A 1
N0AA N 0.08065(11) 0.70548(15) 0.22662(13) 0.0202(5) Uani 1 1 d . . . . .
C28 C 0.05873(14) 0.78744(18) 0.25577(16) 0.0208(6) Uani 1 1 d . . . . .
H28A H 0.0928 0.8263 0.2673 0.025 Uiso 1 1 calc R . . . .
H28B H 0.0281 0.8123 0.2157 0.025 Uiso 1 1 calc R . . . .
C30 C 0.10643(14) 0.72824(18) 0.15896(16) 0.0218(6) Uani 1 1 d . . . . .
H30A H 0.1415 0.7645 0.1758 0.026 Uiso 1 1 calc R . . . .
H30B H 0.0760 0.7605 0.1240 0.026 Uiso 1 1 calc R . . . .
C32 C 0.18123(15) 0.7193(2) 0.32639(18) 0.0293(7) Uani 1 1 d . . . . .
H32A H 0.1664 0.7601 0.3578 0.035 Uiso 1 1 calc R . . . .
H32B H 0.1971 0.7501 0.2890 0.035 Uiso 1 1 calc R . . . .
C33 C -0.06988(16) 0.5988(2) 0.12092(18) 0.0289(7) Uani 1 1 d . . . . .
H33A H -0.0498 0.5538 0.0997 0.035 Uiso 1 1 calc R . . . .
H33B H -0.0811 0.5768 0.1656 0.035 Uiso 1 1 calc R . . . .
C34 C 0.02836(14) 0.64267(18) 0.20578(18) 0.0241(7) Uani 1 1 d . . . . .
H34A H 0.0442 0.5904 0.1902 0.029 Uiso 1 1 calc R . . . .
H34B H 0.0133 0.6306 0.2505 0.029 Uiso 1 1 calc R . . . .
C39 C 0.12946(14) 0.66327(19) 0.28772(17) 0.0243(7) Uani 1 1 d . . . . .
H39A H 0.1099 0.6404 0.3256 0.029 Uiso 1 1 calc R . . . .
H39B H 0.1464 0.6162 0.2652 0.029 Uiso 1 1 calc R . . . .
C40 C -0.02494(15) 0.67115(19) 0.14377(19) 0.0285(7) Uani 1 1 d . . . . .
H40A H -0.0100 0.6898 0.1005 0.034 Uiso 1 1 calc R . . . .
H40B H -0.0454 0.7184 0.1614 0.034 Uiso 1 1 calc R . . . .
C44 C 0.02545(16) 0.86724(19) 0.35636(18) 0.0287(7) Uani 1 1 d . . . . .
H44A H 0.0026 0.9025 0.3164 0.034 Uiso 1 1 calc R . . . .
H44B H 0.0656 0.8920 0.3732 0.034 Uiso 1 1 calc R . . . .
C45 C -0.00665(17) 0.8665(2) 0.42173(19) 0.0337(8) Uani 1 1 d . . . . .
H45A H -0.0479 0.8474 0.4042 0.051 Uiso 1 1 calc GR . . . .
H45B H -0.0068 0.9225 0.4418 0.051 Uiso 1 1 calc GR . . . .
H45C H 0.0145 0.8291 0.4603 0.051 Uiso 1 1 calc GR . . . .
C46 C 0.15460(16) 0.6829(2) 0.05378(18) 0.0296(7) Uani 1 1 d . . . . .
H46A H 0.1896 0.7180 0.0745 0.035 Uiso 1 1 calc R . . . .
H46B H 0.1255 0.7168 0.0186 0.035 Uiso 1 1 calc R . . . .
C52 C 0.03202(14) 0.77931(19) 0.32519(17) 0.0237(6) Uani 1 1 d . . . . .
H52A H 0.0586 0.7452 0.3630 0.028 Uiso 1 1 calc R . . . .
H52B H -0.0075 0.7520 0.3119 0.028 Uiso 1 1 calc R . . . .
C53 C 0.23188(15) 0.6666(2) 0.37470(19) 0.0325(8) Uani 1 1 d . . . . .
H53A H 0.2148 0.6322 0.4088 0.039 Uiso 1 1 calc R . . . .
H53B H 0.2485 0.6290 0.3424 0.039 Uiso 1 1 calc R . . . .
C57 C 0.12555(17) 0.6536(2) 0.11701(18) 0.0312(8) Uani 1 1 d . . . . .
H57A H 0.1544 0.6190 0.1519 0.037 Uiso 1 1 calc R . . . .
H57B H 0.0901 0.6192 0.0963 0.037 Uiso 1 1 calc R . . . .
C59 C -0.12721(17) 0.6236(2) 0.0644(2) 0.0436(9) Uani 1 1 d . . . . .
H59A H -0.1167 0.6445 0.0196 0.065 Uiso 1 1 calc GR . . . .
H59B H -0.1481 0.6668 0.0855 0.065 Uiso 1 1 calc GR . . . .
H59C H -0.1532 0.5752 0.0523 0.065 Uiso 1 1 calc GR . . . .
C64 C 0.28278(17) 0.7200(3) 0.4199(2) 0.0452(10) Uani 1 1 d . . . . .
H64A H 0.2987 0.7560 0.3866 0.068 Uiso 1 1 calc GR . . . .
H64B H 0.3146 0.6840 0.4467 0.068 Uiso 1 1 calc GR . . . .
H64C H 0.2673 0.7539 0.4550 0.068 Uiso 1 1 calc GR . . . .
C67 C 0.1748(2) 0.6088(2) 0.0120(2) 0.0446(10) Uani 1 1 d . . . . .
H67A H 0.1929 0.6297 -0.0273 0.067 Uiso 1 1 calc GR . . . .
H67B H 0.1401 0.5745 -0.0094 0.067 Uiso 1 1 calc GR . . . .
H67C H 0.2041 0.5756 0.0465 0.067 Uiso 1 1 calc GR . . . .
C1 C 0.4710(4) 0.1189(6) 0.7120(4) 0.0304(6) Uani 0.546(11) 1 d . . . B 1
H1A H 0.4692 0.1296 0.7638 0.037 Uiso 0.546(11) 1 calc R . . B 1
H1B H 0.4836 0.0607 0.7089 0.037 Uiso 0.546(11) 1 calc R . . B 1
C3 C 0.5498(3) 0.0914(3) 0.5887(2) 0.0736(17) Uani 1 1 d . . . . .
H3AA H 0.5281 0.0435 0.6032 0.088 Uiso 0.731(10) 1 calc R . . C 1
H3AB H 0.5921 0.0870 0.6154 0.088 Uiso 0.731(10) 1 calc R . . C 1
H3BC H 0.5204 0.0456 0.5802 0.088 Uiso 0.269(10) 1 calc R . . C 2
H3BD H 0.5862 0.0739 0.6249 0.088 Uiso 0.269(10) 1 calc R . . C 2
C4 C 0.5947(3) 0.1442(4) 0.4883(3) 0.0462(18) Uani 0.731(10) 1 d . . . C 1
H4A H 0.5966 0.1377 0.4366 0.069 Uiso 0.731(10) 1 calc GR . . C 1
H4B H 0.6333 0.1296 0.5202 0.069 Uiso 0.731(10) 1 calc GR . . C 1
H4C H 0.5851 0.2018 0.4974 0.069 Uiso 0.731(10) 1 calc GR . . C 1
C5 C 0.5462(4) 0.0874(4) 0.5051(3) 0.0453(18) Uani 0.731(10) 1 d . . . C 1
H5A H 0.5527 0.0300 0.4903 0.054 Uiso 0.731(10) 1 calc R . . C 1
H5B H 0.5064 0.1058 0.4776 0.054 Uiso 0.731(10) 1 calc R . . C 1
C7 C 0.4082(5) 0.1289(9) 0.6636(6) 0.059(3) Uani 0.546(11) 1 d . U . B 1
H7A H 0.4094 0.1218 0.6111 0.070 Uiso 0.546(11) 1 calc R . . B 1
H7B H 0.3932 0.1853 0.6698 0.070 Uiso 0.546(11) 1 calc R . . B 1
C0AA C 0.3837(5) 0.0025(10) 0.6816(6) 0.061(4) Uani 0.454(11) 1 d . . . B 2
H0AA H 0.4077 -0.0472 0.6770 0.073 Uiso 0.454(11) 1 calc R . . B 2
H0AB H 0.3837 0.0096 0.7344 0.073 Uiso 0.454(11) 1 calc R . . B 2
C1AA C 0.3188(5) -0.0120(11) 0.6382(7) 0.077(5) Uani 0.454(11) 1 d . . . B 2
H1AA H 0.3180 -0.0155 0.5854 0.115 Uiso 0.454(11) 1 calc GR . . B 2
H1AB H 0.2937 0.0341 0.6470 0.115 Uiso 0.454(11) 1 calc GR . . B 2
H1AC H 0.3038 -0.0637 0.6546 0.115 Uiso 0.454(11) 1 calc GR . . B 2
C11 C 0.4141(6) 0.0802(9) 0.6545(7) 0.052(3) Uani 0.454(11) 1 d . U . B 2
H11A H 0.3905 0.1305 0.6588 0.062 Uiso 0.454(11) 1 calc R . . B 2
H11B H 0.4156 0.0732 0.6022 0.062 Uiso 0.454(11) 1 calc R . . B 2
C12 C 0.3648(6) 0.0635(10) 0.6851(5) 0.080(4) Uani 0.546(11) 1 d . U . B 1
H12A H 0.3783 0.0075 0.6748 0.096 Uiso 0.546(11) 1 calc R . . B 1
H12B H 0.3669 0.0674 0.7387 0.096 Uiso 0.546(11) 1 calc R . . B 1
C13 C 0.2994(6) 0.0752(14) 0.6429(7) 0.130(6) Uani 0.546(11) 1 d . U . B 1
H13A H 0.2966 0.0680 0.5900 0.195 Uiso 0.546(11) 1 calc GR . . B 1
H13B H 0.2860 0.1309 0.6521 0.195 Uiso 0.546(11) 1 calc GR . . B 1
H13C H 0.2741 0.0342 0.6598 0.195 Uiso 0.546(11) 1 calc GR . . B 1
C10 C 0.4793(5) 0.0896(7) 0.7034(5) 0.0304(6) Uani 0.454(11) 1 d . U . B 2
H10A H 0.5027 0.0411 0.6939 0.037 Uiso 0.454(11) 1 calc R . . B 2
H10B H 0.4767 0.0866 0.7557 0.037 Uiso 0.454(11) 1 calc R . . B 2
C21 C 0.52331(17) 0.1711(2) 0.61202(17) 0.0303(8) Uani 1 1 d . . . . .
H21A H 0.4833 0.1796 0.5796 0.036 Uiso 1 1 calc R . . . .
H21B H 0.5488 0.2180 0.6040 0.036 Uiso 1 1 calc R . . . .
C2 C 0.5047(3) 0.2666(3) 0.7087(3) 0.0266(14) Uani 0.665(9) 1 d . . . B 1
H2A H 0.5342 0.3012 0.6912 0.032 Uiso 0.665(9) 1 calc R . . B 1
H2B H 0.4647 0.2814 0.6792 0.032 Uiso 0.665(9) 1 calc R . . B 1
C6 C 0.6886(2) 0.1908(3) 0.8781(3) 0.0432(15) Uani 0.774(8) 1 d . . . A 1
H6A H 0.6803 0.2487 0.8876 0.065 Uiso 0.774(8) 1 calc GR . . A 1
H6B H 0.7261 0.1739 0.9112 0.065 Uiso 0.774(8) 1 calc GR . . A 1
H6C H 0.6560 0.1560 0.8868 0.065 Uiso 0.774(8) 1 calc GR . . A 1
C9 C 0.5074(3) 0.2884(3) 0.7913(3) 0.0356(17) Uani 0.665(9) 1 d . . . B 1
H9A H 0.5495 0.2928 0.8184 0.043 Uiso 0.665(9) 1 calc R . . B 1
H9B H 0.4882 0.2439 0.8142 0.043 Uiso 0.665(9) 1 calc R . . B 1
C14 C 0.6936(6) 0.1815(8) 0.8001(7) 0.110(5) Uani 0.774(8) 1 d . . . A 1
H14A H 0.7041 0.1235 0.7916 0.131 Uiso 0.774(8) 1 calc R . . A 1
H14B H 0.7266 0.2171 0.7917 0.131 Uiso 0.774(8) 1 calc R . . A 1
C16 C 0.4714(7) 0.2445(8) 0.6989(6) 0.031(3) Uani 0.335(9) 1 d . . . B 2
H16A H 0.4900 0.2983 0.6923 0.038 Uiso 0.335(9) 1 calc R . . B 2
H16B H 0.4357 0.2380 0.6583 0.038 Uiso 0.335(9) 1 calc R . . B 2
C17 C 0.4516(7) 0.2457(10) 0.7728(6) 0.056(4) Uani 0.335(9) 1 d . . . B 2
H17A H 0.4876 0.2468 0.8137 0.067 Uiso 0.335(9) 1 calc R . . B 2
H17B H 0.4296 0.1940 0.7773 0.067 Uiso 0.335(9) 1 calc R . . B 2
C1C C 0.6132(7) 0.0785(10) 0.4782(8) 0.044(4) Uani 0.269(10) 1 d . . . C 2
H1CA H 0.6052 0.0813 0.4243 0.065 Uiso 0.269(10) 1 calc GR . . C 2
H1CB H 0.6121 0.0207 0.4936 0.065 Uiso 0.269(10) 1 calc GR . . C 2
H1CC H 0.6528 0.1017 0.4991 0.065 Uiso 0.269(10) 1 calc GR . . C 2
C18 C 0.4048(5) 0.3605(6) 0.7791(6) 0.065(3) Uani 0.665(9) 1 d . . . B 1
H18A H 0.3912 0.3378 0.7294 0.097 Uiso 0.665(9) 1 calc GR . . B 1
H18B H 0.3855 0.4140 0.7821 0.097 Uiso 0.665(9) 1 calc GR . . B 1
H18C H 0.3942 0.3223 0.8151 0.097 Uiso 0.665(9) 1 calc GR . . B 1
C19 C 0.4114(10) 0.3206(12) 0.7809(9) 0.060(4) Uani 0.335(9) 1 d . . . B 2
H19A H 0.3791 0.3262 0.7361 0.072 Uiso 0.335(9) 1 calc R . . B 2
H19B H 0.3930 0.3120 0.8236 0.072 Uiso 0.335(9) 1 calc R . . B 2
C1A C 0.4447(10) 0.3885(13) 0.7908(9) 0.060(4) Uani 0.335(9) 1 d . . . B 2
H1AD H 0.4197 0.4362 0.7960 0.090 Uiso 0.335(9) 1 calc R . . B 2
H1AE H 0.4764 0.3827 0.8355 0.090 Uiso 0.335(9) 1 calc R . . B 2
H1AF H 0.4625 0.3968 0.7483 0.090 Uiso 0.335(9) 1 calc R . . B 2
C1B C 0.4745(4) 0.3724(5) 0.7965(4) 0.0425(18) Uani 0.665(9) 1 d . . . B 1
H1BA H 0.4850 0.4124 0.7611 0.051 Uiso 0.665(9) 1 calc R . . B 1
H1BB H 0.4881 0.3956 0.8467 0.051 Uiso 0.665(9) 1 calc R . . B 1
C8 C 0.6694(6) 0.2358(9) 0.8057(10) 0.025(3) Uani 0.226(8) 1 d . . . A 2
H8A H 0.6989 0.2762 0.7955 0.030 Uiso 0.226(8) 1 calc R . . A 2
H8B H 0.6629 0.2468 0.8556 0.030 Uiso 0.226(8) 1 calc R . . A 2
C15 C 0.6076(7) 0.2446(9) 0.7454(10) 0.025(3) Uani 0.226(8) 1 d . . . A 2
H15A H 0.5825 0.2891 0.7589 0.030 Uiso 0.226(8) 1 calc R . . A 2
H15B H 0.6148 0.2562 0.6959 0.030 Uiso 0.226(8) 1 calc R . . A 2
C1D C 0.6902(10) 0.1560(14) 0.8018(16) 0.025(3) Uani 0.226(8) 1 d . . . A 2
H1DA H 0.6563 0.1182 0.7872 0.038 Uiso 0.226(8) 1 calc GR . . A 2
H1DB H 0.7141 0.1396 0.8501 0.038 Uiso 0.226(8) 1 calc GR . . A 2
H1DC H 0.7149 0.1537 0.7652 0.038 Uiso 0.226(8) 1 calc GR . . A 2
C1E C 0.5660(9) 0.1278(15) 0.5056(10) 0.044(4) Uani 0.269(10) 1 d . . . C 2
H1EA H 0.5286 0.1273 0.4668 0.052 Uiso 0.269(10) 1 calc R . . C 2
H1EB H 0.5795 0.1859 0.5128 0.052 Uiso 0.269(10) 1 calc R . . C 2
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'
F F 0.0171 0.0103 '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
V4 V1 V6 66.074(15) 3_666 3_666
O1 V1 V4 34.42(6) . 3_666
O1 V1 V6 88.53(6) . 3_666
O1 V1 O2 94.35(8) . .
O1 V1 O3 87.82(8) . .
O1 V1 O8 158.59(8) . .
O1 V1 O19 81.75(6) . .
O2 V1 V4 88.25(6) . 3_666
O2 V1 V6 33.83(6) . 3_666
O2 V1 O3 158.38(8) . .
O2 V1 O8 87.98(8) . .
O2 V1 O19 81.45(6) . .
O3 V1 V4 81.41(5) . 3_666
O3 V1 V6 124.99(6) . 3_666
O3 V1 O19 77.57(5) . .
O8 V1 V4 124.66(6) . 3_666
O8 V1 V6 81.60(5) . 3_666
O8 V1 O3 82.48(7) . .
O8 V1 O19 77.55(5) . .
O13 V1 V4 138.48(7) . 3_666
O13 V1 V6 137.47(8) . 3_666
O13 V1 O1 104.33(9) . .
O13 V1 O2 103.96(9) . .
O13 V1 O3 96.29(9) . .
O13 V1 O8 95.70(9) . .
O13 V1 O19 171.33(8) . .
O19 V1 V4 47.323(12) . 3_666
O19 V1 V6 47.623(12) . 3_666
V5 V2 V3 66.359(16) 3_566 3_566
O4 V2 V3 88.60(6) . 3_566
O4 V2 V5 34.15(6) . 3_566
O4 V2 O5 87.75(8) . .
O4 V2 O14 158.75(8) . .
O4 V2 O17 81.64(6) . .
O5 V2 V3 124.91(6) . 3_566
O5 V2 V5 81.28(6) . 3_566
O5 V2 O17 77.19(6) . .
O10 V2 V3 34.33(6) . 3_566
O10 V2 V5 88.10(6) . 3_566
O10 V2 O4 93.61(9) . .
O10 V2 O5 158.99(8) . .
O10 V2 O14 88.77(9) . .
O10 V2 O17 82.26(6) . .
O14 V2 V3 81.50(6) . 3_566
O14 V2 V5 125.06(6) . 3_566
O14 V2 O5 82.69(8) . .
O14 V2 O17 77.75(6) . .
O15 V2 V3 138.94(8) . 3_566
O15 V2 V5 137.14(8) . 3_566
O15 V2 O4 103.40(10) . .
O15 V2 O5 95.05(10) . .
O15 V2 O10 104.98(10) . .
O15 V2 O14 96.34(9) . .
O15 V2 O17 170.70(8) . .
O17 V2 V3 47.943(13) . 3_566
O17 V2 V5 47.493(13) . 3_566
V2 V3 V5 65.745(16) 3_566 3_566
O5 V3 V2 123.94(6) . 3_566
O5 V3 V5 80.99(6) . 3_566
O5 V3 O11 81.88(8) . .
O5 V3 O17 76.94(6) . .
O9 V3 V2 87.85(7) 3_566 3_566
O9 V3 V5 34.35(6) 3_566 3_566
O9 V3 O5 88.33(8) 3_566 .
O9 V3 O10 94.46(9) 3_566 3_566
O9 V3 O11 157.99(9) 3_566 .
O9 V3 O17 81.41(6) 3_566 .
O10 V3 V2 33.96(6) 3_566 3_566
O10 V3 V5 88.63(6) 3_566 3_566
O10 V3 O5 157.26(9) 3_566 .
O10 V3 O11 87.39(8) 3_566 .
O10 V3 O17 81.17(6) 3_566 .
O11 V3 V2 81.47(6) . 3_566
O11 V3 V5 124.01(6) . 3_566
O11 V3 O17 77.20(6) . .
O17 V3 V2 47.219(13) . 3_566
O17 V3 V5 47.062(13) . 3_566
O18 V3 V2 137.91(8) . 3_566
O18 V3 V5 138.46(8) . 3_566
O18 V3 O5 96.93(10) . .
O18 V3 O9 104.44(10) . 3_566
O18 V3 O10 104.17(10) . 3_566
O18 V3 O11 96.31(10) . .
O18 V3 O17 171.54(8) . .
V1 V4 V6 66.288(16) 3_666 3_666
O1 V4 V1 33.99(6) 3_666 3_666
O1 V4 V6 88.25(6) 3_666 3_666
O1 V4 O6 88.08(8) 3_666 .
O1 V4 O8 158.76(8) 3_666 .
O1 V4 O19 81.51(6) 3_666 .
O6 V4 V1 81.36(5) . 3_666
O6 V4 V6 124.83(6) . 3_666
O6 V4 O8 82.45(8) . .
O6 V4 O19 77.39(5) . .
O7 V4 V1 88.29(6) 3_666 3_666
O7 V4 V6 34.09(6) 3_666 3_666
O7 V4 O1 93.80(9) 3_666 3_666
O7 V4 O6 158.53(8) 3_666 .
O7 V4 O8 88.37(8) 3_666 .
O7 V4 O19 81.74(6) 3_666 .
O8 V4 V1 125.20(5) . 3_666
O8 V4 V6 81.75(5) . 3_666
O8 V4 O19 77.89(5) . .
O19 V4 V1 47.524(12) . 3_666
O19 V4 V6 47.656(12) . 3_666
O21 V4 V1 137.01(7) . 3_666
O21 V4 V6 137.66(8) . 3_666
O21 V4 O1 103.31(9) . 3_666
O21 V4 O6 96.51(9) . .
O21 V4 O7 103.82(9) . 3_666
O21 V4 O8 96.64(9) . .
O21 V4 O19 172.21(8) . .
V2 V5 V3 66.479(16) 3_566 3_566
O4 V5 V2 34.94(6) 3_566 3_566
O4 V5 V3 88.91(6) 3_566 3_566
O4 V5 O9 94.64(9) 3_566 .
O4 V5 O11 88.83(9) 3_566 .
O4 V5 O14 159.31(8) 3_566 .
O4 V5 O17 82.50(6) 3_566 .
O9 V5 V2 88.92(6) . 3_566
O9 V5 V3 33.91(6) . 3_566
O9 V5 O11 158.97(8) . .
O9 V5 O14 87.03(8) . .
O9 V5 O17 81.76(6) . .
O11 V5 V2 82.09(6) . 3_566
O11 V5 V3 125.73(6) . 3_566
O11 V5 O14 82.62(8) . .
O11 V5 O17 78.13(6) . .
O14 V5 V2 124.70(6) . 3_566
O14 V5 V3 81.00(6) . 3_566
O14 V5 O17 77.33(5) . .
O17 V5 V2 47.560(13) . 3_566
O17 V5 V3 47.850(13) . 3_566
O22 V5 V2 138.41(8) . 3_566
O22 V5 V3 137.59(8) . 3_566
O22 V5 O4 103.84(10) . 3_566
O22 V5 O9 103.98(10) . .
O22 V5 O11 95.26(10) . .
O22 V5 O14 95.71(9) . .
O22 V5 O17 170.87(8) . .
V4 V6 V1 65.907(15) 3_666 3_666
O2 V6 V1 33.85(6) 3_666 3_666
O2 V6 V4 87.91(6) 3_666 3_666
O2 V6 O3 158.18(8) 3_666 .
O2 V6 O6 88.19(8) 3_666 .
O2 V6 O7 94.03(9) 3_666 .
O2 V6 O19 81.31(6) 3_666 .
O3 V6 V1 124.71(6) . 3_666
O3 V6 V4 81.39(5) . 3_666
O3 V6 O19 77.44(5) . .
O6 V6 V1 81.32(5) . 3_666
O6 V6 V4 124.17(6) . 3_666
O6 V6 O3 82.30(7) . .
O6 V6 O19 77.09(5) . .
O7 V6 V1 88.18(6) . 3_666
O7 V6 V4 33.95(6) . 3_666
O7 V6 O3 87.67(8) . .
O7 V6 O6 157.63(8) . .
O7 V6 O19 81.24(6) . .
O12 V6 V1 137.61(8) . 3_666
O12 V6 V4 137.42(7) . 3_666
O12 V6 O2 104.00(10) . 3_666
O12 V6 O3 96.68(9) . .
O12 V6 O6 97.31(9) . .
O12 V6 O7 103.69(9) . .
O12 V6 O19 172.29(8) . .
O19 V6 V1 47.465(12) . 3_666
O19 V6 V4 47.296(12) . 3_666
V1 O1 V4 111.59(9) . 3_666
V6 O2 V1 112.32(10) 3_666 .
V6 O3 V1 109.37(9) . .
C43 O3 V1 119.04(16) . .
C43 O3 V6 118.35(16) . .
V5 O4 V2 110.91(10) 3_566 .
V3 O5 V2 110.15(9) . .
C26 O5 V2 118.47(17) . .
C26 O5 V3 119.03(17) . .
V6 O6 V4 109.99(9) . .
C38 O6 V4 118.94(16) . .
C38 O6 V6 118.91(16) . .
V4 O7 V6 111.97(9) 3_666 .
V4 O8 V1 109.13(8) . .
C35 O8 V1 118.97(15) . .
C35 O8 V4 119.00(16) . .
V3 O9 V5 111.73(10) 3_566 .
V2 O10 V3 111.72(10) . 3_566
V5 O11 V3 109.11(9) . .
C41 O11 V3 119.35(17) . .
C41 O11 V5 118.57(17) . .
V2 O14 V5 109.38(9) . .
C50 O14 V2 118.82(17) . .
C50 O14 V5 119.03(17) . .
C31 O16 C56 117.3(2) . .
V2 O17 V2 180.00(2) . 3_566
V2 O17 V3 84.837(18) . 3_566
V2 O17 V3 84.839(18) 3_566 .
V2 O17 V3 95.162(18) . .
V2 O17 V3 95.162(18) 3_566 3_566
V3 O17 V3 180.0 . 3_566
V5 O17 V2 95.052(17) . .
V5 O17 V2 84.947(17) 3_566 .
V5 O17 V2 95.053(17) 3_566 3_566
V5 O17 V2 84.948(17) . 3_566
V5 O17 V3 85.089(18) . 3_566
V5 O17 V3 85.087(18) 3_566 .
V5 O17 V3 94.913(18) . .
V5 O17 V3 94.912(18) 3_566 3_566
V5 O17 V5 180.0 . 3_566
V1 O19 V1 180.0 3_666 .
V1 O19 V6 84.912(17) 3_666 .
V1 O19 V6 95.089(17) 3_666 3_666
V1 O19 V6 95.088(17) . .
V1 O19 V6 84.911(17) . 3_666
V4 O19 V1 85.152(17) . 3_666
V4 O19 V1 94.847(17) . .
V4 O19 V1 94.847(17) 3_666 3_666
V4 O19 V1 85.153(17) 3_666 .
V4 O19 V4 180.00(2) . 3_666
V4 O19 V6 85.050(17) 3_666 .
V4 O19 V6 94.952(17) 3_666 3_666
V4 O19 V6 94.952(17) . .
V4 O19 V6 85.046(17) . 3_666
V6 O19 V6 180.0 3_666 .
C42 O25 C61 115.5(3) . .
O5 C26 H26A 109.4 . .
O5 C26 H26B 109.4 . .
O5 C26 C36 111.3(2) . .
H26A C26 H26B 108.0 . .
C36 C26 H26A 109.4 . .
C36 C26 H26B 109.4 . .
C31 C27 C35 108.5(2) . .
C31 C27 C38 111.4(2) . .
C31 C27 C43 105.3(2) . .
C35 C27 C43 110.4(2) . .
C38 C27 C35 111.0(2) . .
C38 C27 C43 110.2(2) . .
O16 C31 C27 109.9(2) . .
O23 C31 O16 124.1(3) . .
O23 C31 C27 126.0(3) . .
O8 C35 C27 111.3(2) . .
O8 C35 H35A 109.4 . .
O8 C35 H35B 109.4 . .
C27 C35 H35A 109.4 . .
C27 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C26 C36 C41 109.7(2) . .
C26 C36 C42 107.5(3) . .
C41 C36 C42 108.8(3) . .
C50 C36 C26 111.4(2) . .
C50 C36 C41 110.4(2) . .
C50 C36 C42 108.9(3) . .
O6 C38 C27 111.4(2) . .
O6 C38 H38A 109.3 . .
O6 C38 H38B 109.3 . .
C27 C38 H38A 109.3 . .
C27 C38 H38B 109.3 . .
H38A C38 H38B 108.0 . .
O11 C41 C36 111.7(2) . .
O11 C41 H41A 109.3 . .
O11 C41 H41B 109.3 . .
C36 C41 H41A 109.3 . .
C36 C41 H41B 109.3 . .
H41A C41 H41B 107.9 . .
O25 C42 C36 109.1(3) . .
O55 C42 O25 125.7(3) . .
O55 C42 C36 124.8(3) . .
O3 C43 C27 111.9(2) . .
O3 C43 H43A 109.2 . .
O3 C43 H43B 109.2 . .
C27 C43 H43A 109.2 . .
C27 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
C65 N C10 101.1(4) . .
C65 N C21 112.1(3) . .
C65 N C2 103.1(3) . .
C65 N C16 126.7(6) . .
C1 N C65 108.6(4) . .
C1 N C21 116.5(4) . .
C1 N C2 110.8(5) . .
C21 N C10 105.3(4) . .
C21 N C2 104.9(3) . .
C21 N C16 106.7(4) . .
C16 N C10 102.3(7) . .
O14 C50 C36 111.4(2) . .
O14 C50 H50A 109.3 . .
O14 C50 H50B 109.3 . .
C36 C50 H50A 109.3 . .
C36 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
O16 C56 H56A 110.0 . .
O16 C56 H56B 110.0 . .
O16 C56 C58 108.4(3) . .
H56A C56 H56B 108.4 . .
C58 C56 H56A 110.0 . .
C58 C56 H56B 110.0 . .
F24 C58 F29 106.7(3) . .
F24 C58 F37 107.4(3) . .
F24 C58 C56 111.2(3) . .
F29 C58 C56 112.6(3) . .
F37 C58 F29 105.7(3) . .
F37 C58 C56 112.8(3) . .
O25 C61 H61A 109.8 . .
O25 C61 H61B 109.8 . .
O25 C61 C63 109.3(3) . .
H61A C61 H61B 108.3 . .
C63 C61 H61A 109.8 . .
C63 C61 H61B 109.8 . .
F48 C63 C61 112.6(4) . .
F51 C63 F48 107.5(4) . .
F51 C63 C61 110.2(4) . .
F54 C63 F48 105.9(4) . .
F54 C63 F51 107.2(4) . .
F54 C63 C61 113.1(4) . .
N C65 H65A 107.4 . .
N C65 H65B 107.4 . .
N C65 H65C 112.0 . .
N C65 H65D 112.0 . .
N C65 C77 119.6(4) . .
N C65 C15 98.7(6) . .
H65A C65 H65B 106.9 . .
H65C C65 H65D 109.7 . .
C77 C65 H65A 107.4 . .
C77 C65 H65B 107.4 . .
C15 C65 H65C 112.0 . .
C15 C65 H65D 112.0 . .
C65 C77 H77A 108.4 . .
C65 C77 H77B 108.4 . .
C65 C77 C14 115.6(6) . .
H77A C77 H77B 107.4 . .
C14 C77 H77A 108.4 . .
C14 C77 H77B 108.4 . .
C28 N0AA C39 110.7(2) . .
C30 N0AA C28 107.0(2) . .
C30 N0AA C34 111.5(2) . .
C30 N0AA C39 110.6(2) . .
C34 N0AA C28 110.5(2) . .
C34 N0AA C39 106.5(2) . .
N0AA C28 H28A 108.3 . .
N0AA C28 H28B 108.3 . .
H28A C28 H28B 107.4 . .
C52 C28 N0AA 115.9(2) . .
C52 C28 H28A 108.3 . .
C52 C28 H28B 108.3 . .
N0AA C30 H30A 108.5 . .
N0AA C30 H30B 108.5 . .
N0AA C30 C57 115.2(2) . .
H30A C30 H30B 107.5 . .
C57 C30 H30A 108.5 . .
C57 C30 H30B 108.5 . .
H32A C32 H32B 108.1 . .
C39 C32 H32A 109.6 . .
C39 C32 H32B 109.6 . .
C39 C32 C53 110.3(3) . .
C53 C32 H32A 109.6 . .
C53 C32 H32B 109.6 . .
H33A C33 H33B 107.7 . .
C40 C33 H33A 108.8 . .
C40 C33 H33B 108.8 . .
C59 C33 H33A 108.8 . .
C59 C33 H33B 108.8 . .
C59 C33 C40 113.8(3) . .
N0AA C34 H34A 108.4 . .
N0AA C34 H34B 108.4 . .
H34A C34 H34B 107.5 . .
C40 C34 N0AA 115.4(2) . .
C40 C34 H34A 108.4 . .
C40 C34 H34B 108.4 . .
N0AA C39 H39A 108.3 . .
N0AA C39 H39B 108.3 . .
C32 C39 N0AA 115.8(2) . .
C32 C39 H39A 108.3 . .
C32 C39 H39B 108.3 . .
H39A C39 H39B 107.4 . .
C33 C40 H40A 109.6 . .
C33 C40 H40B 109.6 . .
C34 C40 C33 110.2(2) . .
C34 C40 H40A 109.6 . .
C34 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
H44A C44 H44B 107.8 . .
C45 C44 H44A 109.0 . .
C45 C44 H44B 109.0 . .
C52 C44 H44A 109.0 . .
C52 C44 H44B 109.0 . .
C52 C44 C45 112.7(3) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
H46A C46 H46B 107.9 . .
C57 C46 H46A 109.3 . .
C57 C46 H46B 109.3 . .
C57 C46 C67 111.8(3) . .
C67 C46 H46A 109.3 . .
C67 C46 H46B 109.3 . .
C28 C52 C44 108.8(2) . .
C28 C52 H52A 109.9 . .
C28 C52 H52B 109.9 . .
C44 C52 H52A 109.9 . .
C44 C52 H52B 109.9 . .
H52A C52 H52B 108.3 . .
C32 C53 H53A 109.1 . .
C32 C53 H53B 109.1 . .
H53A C53 H53B 107.8 . .
C64 C53 C32 112.7(3) . .
C64 C53 H53A 109.1 . .
C64 C53 H53B 109.1 . .
C30 C57 H57A 109.4 . .
C30 C57 H57B 109.4 . .
C46 C57 C30 111.2(3) . .
C46 C57 H57A 109.4 . .
C46 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
C33 C59 H59A 109.5 . .
C33 C59 H59B 109.5 . .
C33 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C53 C64 H64A 109.5 . .
C53 C64 H64B 109.5 . .
C53 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C46 C67 H67A 109.5 . .
C46 C67 H67B 109.5 . .
C46 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N C1 H1A 108.4 . .
N C1 H1B 108.4 . .
N C1 C7 115.6(6) . .
H1A C1 H1B 107.4 . .
C7 C1 H1A 108.4 . .
C7 C1 H1B 108.4 . .
H3AA C3 H3AB 107.8 . .
H3BC C3 H3BD 109.8 . .
C5 C3 H3AA 109.0 . .
C5 C3 H3AB 109.0 . .
C21 C3 H3AA 109.0 . .
C21 C3 H3AB 109.0 . .
C21 C3 H3BC 112.1 . .
C21 C3 H3BD 112.1 . .
C21 C3 C5 112.8(4) . .
C21 C3 C1E 98.2(8) . .
C1E C3 H3BC 112.1 . .
C1E C3 H3BD 112.1 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
C3 C5 H5A 110.1 . .
C3 C5 H5B 110.1 . .
C4 C5 C3 107.8(6) . .
C4 C5 H5A 110.1 . .
C4 C5 H5B 110.1 . .
H5A C5 H5B 108.5 . .
C1 C7 H7A 109.6 . .
C1 C7 H7B 109.6 . .
C1 C7 C12 110.4(9) . .
H7A C7 H7B 108.1 . .
C12 C7 H7A 109.6 . .
C12 C7 H7B 109.6 . .
H0AA C0AA H0AB 107.7 . .
C1AA C0AA H0AA 108.9 . .
C1AA C0AA H0AB 108.9 . .
C1AA C0AA C11 113.5(10) . .
C11 C0AA H0AA 108.9 . .
C11 C0AA H0AB 108.9 . .
C0AA C1AA H1AA 109.5 . .
C0AA C1AA H1AB 109.5 . .
C0AA C1AA H1AC 109.5 . .
H1AA C1AA H1AB 109.5 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
C0AA C11 H11A 109.9 . .
C0AA C11 H11B 109.9 . .
C0AA C11 C10 108.9(8) . .
H11A C11 H11B 108.3 . .
C10 C11 H11A 109.9 . .
C10 C11 H11B 109.9 . .
C7 C12 H12A 109.0 . .
C7 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C13 C12 C7 112.9(11) . .
C13 C12 H12A 109.0 . .
C13 C12 H12B 109.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N C10 H10A 107.7 . .
N C10 H10B 107.7 . .
C11 C10 N 118.3(7) . .
C11 C10 H10A 107.7 . .
C11 C10 H10B 107.7 . .
H10A C10 H10B 107.1 . .
N C21 H21A 108.5 . .
N C21 H21B 108.5 . .
C3 C21 N 114.9(3) . .
C3 C21 H21A 108.5 . .
C3 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
N C2 H2A 108.5 . .
N C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
C9 C2 N 115.2(4) . .
C9 C2 H2A 108.5 . .
C9 C2 H2B 108.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C14 C6 H6A 109.5 . .
C14 C6 H6B 109.5 . .
C14 C6 H6C 109.5 . .
C2 C9 H9A 109.6 . .
C2 C9 H9B 109.6 . .
C2 C9 C1B 110.1(4) . .
H9A C9 H9B 108.2 . .
C1B C9 H9A 109.6 . .
C1B C9 H9B 109.6 . .
C77 C14 H14A 109.0 . .
C77 C14 H14B 109.0 . .
C6 C14 C77 113.0(9) . .
C6 C14 H14A 109.0 . .
C6 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
N C16 H16A 108.8 . .
N C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
C17 C16 N 113.7(8) . .
C17 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
C16 C17 H17A 108.9 . .
C16 C17 H17B 108.9 . .
C16 C17 C19 113.4(11) . .
H17A C17 H17B 107.7 . .
C19 C17 H17A 108.9 . .
C19 C17 H17B 108.9 . .
H1CA C1C H1CB 109.5 . .
H1CA C1C H1CC 109.5 . .
H1CB C1C H1CC 109.5 . .
C1E C1C H1CA 109.5 . .
C1E C1C H1CB 109.5 . .
C1E C1C H1CC 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C1B C18 H18A 109.5 . .
C1B C18 H18B 109.5 . .
C1B C18 H18C 109.5 . .
C17 C19 H19A 109.9 . .
C17 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
C1A C19 C17 109(2) . .
C1A C19 H19A 109.9 . .
C1A C19 H19B 109.9 . .
C19 C1A H1AD 109.5 . .
C19 C1A H1AE 109.5 . .
C19 C1A H1AF 109.5 . .
H1AD C1A H1AE 109.5 . .
H1AD C1A H1AF 109.5 . .
H1AE C1A H1AF 109.5 . .
C9 C1B C18 111.3(6) . .
C9 C1B H1BA 109.4 . .
C9 C1B H1BB 109.4 . .
C18 C1B H1BA 109.4 . .
C18 C1B H1BB 109.4 . .
H1BA C1B H1BB 108.0 . .
H8A C8 H8B 108.5 . .
C15 C8 H8A 110.1 . .
C15 C8 H8B 110.1 . .
C1D C8 H8A 110.1 . .
C1D C8 H8B 110.1 . .
C1D C8 C15 107.8(15) . .
C65 C15 C8 103.2(9) . .
C65 C15 H15A 111.1 . .
C65 C15 H15B 111.1 . .
C8 C15 H15A 111.1 . .
C8 C15 H15B 111.1 . .
H15A C15 H15B 109.1 . .
C8 C1D H1DA 109.5 . .
C8 C1D H1DB 109.5 . .
C8 C1D H1DC 109.5 . .
H1DA C1D H1DB 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
C3 C1E H1EA 108.5 . .
C3 C1E H1EB 108.5 . .
C1C C1E C3 115.1(14) . .
C1C C1E H1EA 108.5 . .
C1C C1E H1EB 108.5 . .
H1EA C1E H1EB 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 V4 3.0320(7) 3_666
V1 V6 3.0337(7) 3_666
V1 O1 1.8227(19) .
V1 O2 1.8267(19) .
V1 O3 2.0320(19) .
V1 O8 2.0294(18) .
V1 O13 1.609(2) .
V1 O19 2.2443(5) .
V2 V3 3.0288(7) 3_566
V2 V5 3.0128(7) 3_566
V2 O4 1.8472(19) .
V2 O5 2.030(2) .
V2 O10 1.821(2) .
V2 O14 2.0043(19) .
V2 O15 1.599(2) .
V2 O17 2.2321(5) .
V3 V2 3.0289(7) 3_566
V3 V5 3.0344(7) 3_566
V3 O5 2.012(2) .
V3 O9 1.823(2) 3_566
V3 O10 1.839(2) 3_566
V3 O11 2.0362(19) .
V3 O17 2.2580(5) .
V3 O18 1.603(2) .
V4 V1 3.0319(7) 3_666
V4 V6 3.0327(7) 3_666
V4 O1 1.8434(19) 3_666
V4 O6 2.0187(19) .
V4 O7 1.8262(19) 3_666
V4 O8 2.0209(19) .
V4 O19 2.2371(4) .
V4 O21 1.6039(19) .
V5 V2 3.0128(7) 3_566
V5 V3 3.0345(7) 3_566
V5 O4 1.811(2) 3_566
V5 O9 1.843(2) .
V5 O11 2.022(2) .
V5 O14 2.028(2) .
V5 O17 2.2297(5) .
V5 O22 1.607(2) .
V6 V1 3.0337(7) 3_666
V6 V4 3.0328(7) 3_666
V6 O2 1.8258(19) 3_666
V6 O3 2.0317(19) .
V6 O6 2.0185(19) .
V6 O7 1.8327(19) .
V6 O12 1.6031(19) .
V6 O19 2.2500(5) .
O1 V4 1.8433(19) 3_666
O2 V6 1.8258(19) 3_666
O3 C43 1.421(3) .
O4 V5 1.811(2) 3_566
O5 C26 1.433(3) .
O6 C38 1.423(3) .
O7 V4 1.8263(19) 3_666
O8 C35 1.430(3) .
O9 V3 1.823(2) 3_566
O10 V3 1.838(2) 3_566
O11 C41 1.428(3) .
O14 C50 1.428(3) .
O16 C31 1.363(4) .
O16 C56 1.444(4) .
O17 V2 2.2321(5) 3_566
O17 V3 2.2580(5) 3_566
O17 V5 2.2297(5) 3_566
O19 V1 2.2443(5) 3_666
O19 V4 2.2371(4) 3_666
O19 V6 2.2499(5) 3_666
O23 C31 1.181(4) .
F24 C58 1.322(4) .
O25 C42 1.359(4) .
O25 C61 1.438(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C36 1.539(4) .
C27 C31 1.531(4) .
C27 C35 1.540(4) .
C27 C38 1.535(4) .
C27 C43 1.548(4) .
F29 C58 1.347(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C41 1.544(4) .
C36 C42 1.553(5) .
C36 C50 1.538(4) .
F37 C58 1.340(4) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O55 1.151(4) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
N C65 1.506(4) .
N C1 1.448(8) .
N C10 1.608(10) .
N C21 1.519(4) .
N C2 1.547(6) .
N C16 1.552(12) .
F48 C63 1.344(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
F51 C63 1.339(5) .
F54 C63 1.330(5) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C56 C58 1.487(5) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C61 C63 1.490(6) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 H65C 0.9700 .
C65 H65D 0.9700 .
C65 C77 1.525(7) .
C65 C15 1.574(15) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C77 C14 1.571(14) .
N0AA C28 1.527(4) .
N0AA C30 1.521(4) .
N0AA C34 1.524(4) .
N0AA C39 1.532(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C52 1.525(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 C57 1.523(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C39 1.509(5) .
C32 C53 1.525(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C40 1.524(4) .
C33 C59 1.512(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C40 1.521(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C45 1.527(4) .
C44 C52 1.525(4) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 C57 1.521(4) .
C46 C67 1.523(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C64 1.511(5) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C7 1.500(13) .
C3 H3AA 0.9700 .
C3 H3AB 0.9700 .
C3 H3BC 0.9700 .
C3 H3BD 0.9700 .
C3 C5 1.511(6) .
C3 C21 1.498(5) .
C3 C1E 1.74(2) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C4 C5 1.499(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C12 1.534(14) .
C0AA H0AA 0.9700 .
C0AA H0AB 0.9700 .
C0AA C1AA 1.514(14) .
C0AA C11 1.543(15) .
C1AA H1AA 0.9600 .
C1AA H1AB 0.9600 .
C1AA H1AC 0.9600 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C10 1.545(16) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.513(16) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C9 1.534(7) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C6 C14 1.461(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C1B 1.537(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.512(15) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C19 1.52(2) .
C1C H1CA 0.9600 .
C1C H1CB 0.9600 .
C1C H1CC 0.9600 .
C1C C1E 1.49(3) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C18 C1B 1.542(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C1A 1.30(3) .
C1A H1AD 0.9600 .
C1A H1AE 0.9600 .
C1A H1AF 0.9600 .
C1B H1BA 0.9700 .
C1B H1BB 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C15 1.57(2) .
C8 C1D 1.36(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C1D H1DA 0.9600 .
C1D H1DB 0.9600 .
C1D H1DC 0.9600 .
C1E H1EA 0.9700 .
C1E H1EB 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
V1 V6 O7 V4 46.84(9) 3_666 3_666
V1 O3 C43 C27 68.2(3) . .
V1 O8 C35 C27 -69.1(2) . .
V2 V5 O9 V3 46.58(9) 3_566 3_566
V2 O5 C26 C36 -67.8(3) . .
V2 O14 C50 C36 69.1(3) . .
V3 V2 O4 V5 47.28(9) 3_566 3_566
V3 O5 C26 C36 70.7(3) . .
V3 O11 C41 C36 -68.2(3) . .
V4 V1 O2 V6 46.90(9) 3_666 3_666
V4 O6 C38 C27 -69.0(2) . .
V4 O8 C35 C27 68.2(2) . .
V5 V2 O10 V3 -48.47(9) 3_566 3_566
V5 O11 C41 C36 69.0(3) . .
V5 O14 C50 C36 -68.6(3) . .
V6 V1 O1 V4 -47.15(9) 3_666 3_666
V6 O3 C43 C27 -68.7(3) . .
V6 O6 C38 C27 69.7(2) . .
O1 V1 O2 V6 80.81(11) . 3_666
O2 V1 O1 V4 -80.50(11) . 3_666
O2 V6 O7 V4 80.20(11) 3_666 3_666
O3 V1 O1 V4 77.95(10) . 3_666
O3 V1 O2 V6 -14.2(3) . 3_666
O3 V6 O7 V4 -78.01(10) . 3_666
O4 V2 O10 V3 -82.19(11) . 3_566
O4 V5 O9 V3 81.09(11) 3_566 3_566
O5 V2 O4 V5 -77.74(11) . 3_566
O5 V2 O10 V3 10.9(3) . 3_566
O5 C26 C36 C41 -62.1(3) . .
O5 C26 C36 C42 179.7(3) . .
O5 C26 C36 C50 60.4(3) . .
O6 V6 O7 V4 -14.9(3) . 3_666
O8 V1 O1 V4 15.1(3) . 3_666
O8 V1 O2 V6 -77.88(10) . 3_666
O10 V2 O4 V5 81.26(11) . 3_566
O11 V5 O9 V3 -17.8(3) . 3_566
O12 V6 O7 V4 -174.32(11) . 3_666
O13 V1 O1 V4 173.88(10) . 3_666
O13 V1 O2 V6 -173.25(10) . 3_666
O14 V2 O4 V5 -14.6(3) . 3_566
O14 V2 O10 V3 76.67(11) . 3_566
O14 V5 O9 V3 -78.25(11) . 3_566
O15 V2 O4 V5 -172.41(11) . 3_566
O15 V2 O10 V3 172.90(10) . 3_566
O16 C56 C58 F24 177.3(3) . .
O16 C56 C58 F29 -63.0(4) . .
O16 C56 C58 F37 56.5(4) . .
O17 V2 O4 V5 -0.37(8) . 3_566
O17 V2 O10 V3 -1.14(8) . 3_566
O17 V5 O9 V3 -0.63(9) . 3_566
O19 V1 O1 V4 0.20(8) . 3_666
O19 V1 O2 V6 -0.16(8) . 3_666
O19 V6 O7 V4 -0.36(8) . 3_666
O22 V5 O9 V3 -173.40(11) . 3_566
O25 C61 C63 F48 -57.6(5) . .
O25 C61 C63 F51 -177.6(3) . .
O25 C61 C63 F54 62.4(5) . .
C26 C36 C41 O11 61.2(3) . .
C26 C36 C42 O25 -172.7(3) . .
C26 C36 C42 O55 0.3(6) . .
C26 C36 C50 O14 -60.7(3) . .
C31 O16 C56 C58 -99.6(3) . .
C31 C27 C35 O8 176.5(2) . .
C31 C27 C38 O6 -177.8(2) . .
C31 C27 C43 O3 -178.4(2) . .
C35 C27 C31 O16 159.1(2) . .
C35 C27 C31 O23 -24.2(4) . .
C35 C27 C38 O6 61.3(3) . .
C35 C27 C43 O3 -61.5(3) . .
C38 C27 C31 O16 36.7(3) . .
C38 C27 C31 O23 -146.6(3) . .
C38 C27 C35 O8 -60.8(3) . .
C38 C27 C43 O3 61.4(3) . .
C41 C36 C42 O25 68.5(4) . .
C41 C36 C42 O55 -118.5(5) . .
C41 C36 C50 O14 61.5(3) . .
C42 O25 C61 C63 102.0(4) . .
C42 C36 C41 O11 178.6(3) . .
C42 C36 C50 O14 -179.2(2) . .
C43 C27 C31 O16 -82.8(3) . .
C43 C27 C31 O23 94.0(3) . .
C43 C27 C35 O8 61.6(3) . .
C43 C27 C38 O6 -61.3(3) . .
N C65 C77 C14 -178.9(6) . .
N C65 C15 C8 176.0(10) . .
N C1 C7 C12 175.4(8) . .
N C2 C9 C1B -161.5(5) . .
N C16 C17 C19 174.6(13) . .
C50 C36 C41 O11 -61.9(3) . .
C50 C36 C42 O25 -51.9(4) . .
C50 C36 C42 O55 121.1(4) . .
C56 O16 C31 O23 -4.6(4) . .
C56 O16 C31 C27 172.2(2) . .
C61 O25 C42 C36 177.9(3) . .
C61 O25 C42 O55 5.0(6) . .
C65 N C1 C7 179.2(6) . .
C65 N C10 C11 -178.1(7) . .
C65 N C21 C3 55.2(5) . .
C65 N C2 C9 -52.6(6) . .
C65 N C16 C17 -54.3(14) . .
C65 C77 C14 C6 -58.3(10) . .
N0AA C28 C52 C44 167.9(3) . .
N0AA C30 C57 C46 -176.1(3) . .
N0AA C34 C40 C33 172.3(3) . .
C28 N0AA C30 C57 -174.6(3) . .
C28 N0AA C34 C40 61.3(3) . .
C28 N0AA C39 C32 -50.0(3) . .
C30 N0AA C28 C52 -178.9(2) . .
C30 N0AA C34 C40 -57.6(3) . .
C30 N0AA C39 C32 68.5(3) . .
C34 N0AA C28 C52 59.5(3) . .
C34 N0AA C30 C57 -53.6(3) . .
C34 N0AA C39 C32 -170.2(3) . .
C39 N0AA C28 C52 -58.3(3) . .
C39 N0AA C30 C57 64.8(3) . .
C39 N0AA C34 C40 -178.4(3) . .
C39 C32 C53 C64 -175.3(3) . .
C45 C44 C52 C28 174.5(3) . .
C53 C32 C39 N0AA -169.5(3) . .
C59 C33 C40 C34 174.8(3) . .
C67 C46 C57 C30 179.2(3) . .
C1 N C65 C77 -178.7(6) . .
C1 N C21 C3 -70.7(6) . .
C1 N C2 C9 63.4(7) . .
C1 C7 C12 C13 174.9(10) . .
C5 C3 C21 N 171.5(5) . .
C0AA C11 C10 N -172.2(8) . .
C1AA C0AA C11 C10 179.0(10) . .
C10 N C65 C15 -171.0(8) . .
C10 N C21 C3 -53.8(6) . .
C10 N C16 C17 59.8(12) . .
C21 N C65 C77 51.1(5) . .
C21 N C65 C15 77.3(7) . .
C21 N C1 C7 -53.1(8) . .
C21 N C10 C11 -61.2(8) . .
C21 N C2 C9 -170.1(5) . .
C21 N C16 C17 170.1(10) . .
C21 C3 C5 C4 76.0(6) . .
C21 C3 C1E C1C 158.4(14) . .
C2 N C65 C77 -61.2(5) . .
C2 N C1 C7 66.7(7) . .
C2 N C21 C3 166.5(5) . .
C2 C9 C1B C18 79.0(7) . .
C16 N C65 C15 -56.3(10) . .
C16 N C10 C11 50.1(9) . .
C16 N C21 C3 -162.1(7) . .
C16 C17 C19 C1A -71.9(18) . .
C1D C8 C15 C65 36.6(19) . .
C1E C3 C21 N -165.4(7) . .
