#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:48:20 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/68/7706845.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_7706845
loop_
_publ_author_name
'Brock, A. J.'
'Etchells, I. M.'
'Moore, E. G.'
'Clegg, J. K.'
_publ_section_title
;
 Dinuclear triple stranded phenyl-spaced 1,3-bis-β-diketonato
 lanthanide(iii) complexes: synthesis, structures and spectroscopy.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4874
_journal_page_last               4879
_journal_paper_doi               10.1039/d1dt00393c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C66 H86 N2 O14 Y2'
_chemical_formula_sum            'C66 H86 N2 O14 Y2'
_chemical_formula_weight         1309.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.358(3)
_cell_angle_beta                 108.770(4)
_cell_angle_gamma                112.441(4)
_cell_formula_units_Z            2
_cell_length_a                   13.4348(6)
_cell_length_b                   17.2117(8)
_cell_length_c                   17.8147(7)
_cell_measurement_reflns_used    11636
_cell_measurement_temperature    190
_cell_measurement_theta_max      30.1340
_cell_measurement_theta_min      3.3870
_cell_volume                     3355.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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      190.15
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   90.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       21.6102   57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   92.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       21.6102   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   64.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       21.6102  -99.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00   48.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477   77.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   50.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477   38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -93.00    8.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477  -77.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  -93.00    8.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477  -77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega  -98.00  -49.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477 -178.0000   90.0000 49
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0027825000
_diffrn_orient_matrix_UB_12      0.0271356000
_diffrn_orient_matrix_UB_13      -0.0250362000
_diffrn_orient_matrix_UB_21      -0.0133827000
_diffrn_orient_matrix_UB_22      0.0254004000
_diffrn_orient_matrix_UB_23      0.0279404000
_diffrn_orient_matrix_UB_31      0.0620549000
_diffrn_orient_matrix_UB_32      0.0302123000
_diffrn_orient_matrix_UB_33      0.0251666000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48926
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         3.295
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         17239
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0470
_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)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12177
_reflns_number_total             17239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00393c2.cif
_cod_data_source_block           jkc14ab10
_cod_depositor_comments
'Adding full bibliography for 7706844--7706847.cif.'
_cod_database_code               7706845
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'P6 N4 C32 H54'
_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 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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. Restrained distances
 C01V-C02B \\sim C01V-C0AA
 with sigma of 0.02
 C01V-C02C \\sim C01V-C02D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C028) \\sim Ueq, Uanis(C027) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C028) \\sim Ueq, Uanis(C027) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C02C) = Uanis(C02D)
Uanis(C02B) = Uanis(C0AA)
4. Rigid body (RIGU) restrains
 C01V, C026, C02B, C02C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01V, C02C, C02D, C02B, C0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C02D)=Sof(H4AA)=Sof(HR)=Sof(HS)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=Sof(H0AD)=1-
 FVAR(1)
 Sof(C02B)=Sof(H2AA)=Sof(HN)=Sof(HO)=Sof(C02C)=Sof(H3AA)=Sof(HP)=Sof(HQ)=FVAR(1)
6.a Me refined with riding coordinates:
 C01L(H01A,H01D,H01H), C01N(H01J,H01L,H01M), C01R(H01N,H01Q,H01R), C01S(H01S,
 H01T,H01U), C01T(H01V,H01W,H01X), C01U(H01Y,H,HA), C01W(H01Z,HB,HC), C01X(H01,
 HD,HE), C01Y(H0AA,HF,HG), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F),
 C022(H02G,H02H,H02I), C023(H02J,H02K,H02L), C024(H02M,H02N,H02O), C025(H02P,
 H02Q,H02R), C027(H02V,H02W,H02X), C028(H02Y,HH,HI), C029(H02Z,HJ,HK), C02A(H02,
 HL,HM)
6.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00R(H00R), C00T(H00T), C00U(H00U), C00X(H00X),
 C00Y(H00Y), C015(H015), C017(H017), C019(H019), C01B(H01B), C01C(H01C),
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01K(H01K), C01O(H01O),
 C01P(H01P), C01Z(H1AA)
6.c Idealised Me refined as rotating group:
 C026(H02S,H02T,H02U), C02B(H2AA,HN,HO), C02C(H3AA,HP,HQ), C02D(H4AA,HR,HS),
 C0AA(H0AB,H0AC,H0AD)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Y001 Y 0.56494(2) 0.22241(2) 0.04277(2) 0.02145(7) Uani 1 1 d . . . . .
Y002 Y 0.64334(2) 0.30475(2) 0.50496(2) 0.02146(7) Uani 1 1 d . . . . .
O003 O 0.70937(17) 0.23058(12) 0.43022(11) 0.0297(4) Uani 1 1 d . . . . .
O004 O 0.47173(15) 0.22177(11) 0.38413(11) 0.0265(4) Uani 1 1 d . . . . .
O005 O 0.69257(17) 0.40199(11) 0.43577(12) 0.0296(4) Uani 1 1 d . . . . .
O006 O 0.66922(15) 0.18402(11) 0.14554(11) 0.0263(4) Uani 1 1 d . . . . .
O007 O 0.42419(15) 0.17606(11) 0.09378(11) 0.0254(4) Uani 1 1 d . . . . .
O008 O 0.39169(17) 0.20080(13) -0.05854(12) 0.0345(5) Uani 1 1 d . . . . .
O009 O 0.64709(17) 0.35433(11) 0.14905(11) 0.0308(4) Uani 1 1 d . . . . .
O00A O 0.67388(18) 0.20918(13) 0.56984(12) 0.0360(5) Uani 1 1 d . . . . .
O00B O 0.49344(16) 0.25785(13) 0.54539(11) 0.0316(4) Uani 1 1 d . . . . .
O00C O 0.72378(17) 0.22709(14) 0.01744(13) 0.0392(5) Uani 1 1 d . . . . .
O00D O 0.65960(18) 0.43656(12) 0.58148(12) 0.0330(5) Uani 1 1 d . . . . .
O00E O 0.48931(18) 0.07726(12) -0.04780(12) 0.0372(5) Uani 1 1 d . . . . .
O00F O 0.61673(19) 0.33050(12) -0.01401(12) 0.0376(5) Uani 1 1 d . . . . .
O00G O 0.84743(18) 0.39067(14) 0.60000(14) 0.0476(6) Uani 1 1 d . . . . .
C00H C 0.2800(2) 0.14686(16) 0.26988(15) 0.0213(5) Uani 1 1 d . . . . .
N1 N 0.5065(2) 0.02302(14) -0.16669(15) 0.0305(5) Uani 1 1 d . . . . .
C00J C 0.3307(2) 0.17052(16) 0.21563(15) 0.0210(5) Uani 1 1 d . . . . .
H00J H 0.415050 0.206863 0.238507 0.025 Uiso 1 1 calc R . . . .
C00K C 0.7570(2) 0.18049(16) 0.44197(16) 0.0234(5) Uani 1 1 d . . . . .
C00L C 0.2615(2) 0.14249(16) 0.12912(16) 0.0221(5) Uani 1 1 d . . . . .
C00M C 0.3117(2) 0.18003(17) 0.42212(16) 0.0279(6) Uani 1 1 d . . . . .
H00M H 0.226908 0.150360 0.400680 0.033 Uiso 1 1 calc R . . . .
C00N C 0.7619(2) 0.17381(16) 0.16351(16) 0.0244(6) Uani 1 1 d . . . . .
C00O C 0.3195(2) 0.16762(16) 0.07194(16) 0.0237(5) Uani 1 1 d . . . . .
C00P C 0.2949(2) 0.19628(17) -0.06182(17) 0.0271(6) Uani 1 1 d . . . . .
C00Q C 0.3604(2) 0.18469(16) 0.36393(16) 0.0220(5) Uani 1 1 d . . . . .
C00R C 0.1564(2) 0.09036(17) 0.23515(17) 0.0284(6) Uani 1 1 d . . . . .
H00R H 0.120303 0.071737 0.270857 0.034 Uiso 1 1 calc R . . . .
C00S C 0.8021(2) 0.15720(16) 0.37866(16) 0.0247(6) Uani 1 1 d . . . . .
C00T C 0.2558(2) 0.18040(19) 0.00030(17) 0.0306(6) Uani 1 1 d . . . . .
H00T H 0.181541 0.178149 -0.006573 0.037 Uiso 1 1 calc R . . . .
C00U C 0.7653(2) 0.17262(16) 0.30343(16) 0.0233(5) Uani 1 1 d . . . . .
H00U H 0.713235 0.198269 0.294182 0.028 Uiso 1 1 calc R . . . .
C00V C 0.8099(2) 0.21240(17) 0.04854(17) 0.0280(6) Uani 1 1 d . . . . .
C00W C 0.7330(2) 0.48660(17) 0.45518(17) 0.0256(6) Uani 1 1 d . . . . .
C00X C 0.7188(2) 0.47081(16) 0.30895(17) 0.0251(6) Uani 1 1 d . . . . .
H00X H 0.657464 0.410446 0.290174 0.030 Uiso 1 1 calc R . . . .
C00Y C 0.8318(3) 0.18666(19) 0.11915(18) 0.0344(7) Uani 1 1 d . . . . .
H00Y H 0.899302 0.177185 0.138443 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.7002(2) 0.58486(17) 0.65450(17) 0.0307(6) Uani 1 1 d . . . . .
C010 C 0.7014(2) 0.51691(17) 0.58506(17) 0.0266(6) Uani 1 1 d . . . . .
C011 C 0.6965(2) 0.43855(17) 0.15942(17) 0.0284(6) Uani 1 1 d . . . . .
C012 C 0.8017(2) 0.15208(17) 0.24160(17) 0.0256(6) Uani 1 1 d . . . . .
C013 C 0.7521(2) 0.50229(16) 0.24998(17) 0.0268(6) Uani 1 1 d . . . . .
C014 C 0.3242(3) 0.2104(2) 0.57336(18) 0.0363(7) Uani 1 1 d . . . . .
C015 C 0.7667(3) 0.1456(2) 0.50643(18) 0.0356(7) Uani 1 1 d . . . . .
H015 H 0.804248 0.108700 0.509302 0.043 Uiso 1 1 calc R . . . .
C016 C 0.7726(2) 0.52507(17) 0.39439(17) 0.0266(6) Uani 1 1 d . . . . .
C017 C 0.7420(2) 0.54454(17) 0.52630(17) 0.0286(6) Uani 1 1 d . . . . .
H017 H 0.778123 0.607246 0.536053 0.034 Uiso 1 1 calc R . . . .
C018 C 0.2185(3) 0.2052(2) -0.14097(18) 0.0331(6) Uani 1 1 d . . . . .
C019 C 0.5106(2) 0.02625(17) -0.09171(17) 0.0300(6) Uani 1 1 d . . . . .
H019 H 0.531608 -0.013854 -0.069157 0.036 Uiso 1 1 calc R . . . .
C01A C 0.3809(2) 0.21678(17) 0.51073(16) 0.0253(6) Uani 1 1 d . . . . .
C01B C 0.1380(2) 0.08820(18) 0.09640(17) 0.0314(6) Uani 1 1 d . . . . .
H01B H 0.088774 0.069311 0.037384 0.038 Uiso 1 1 calc R . . . .
C01C C 0.8989(3) 0.64461(18) 0.3638(2) 0.0368(7) Uani 1 1 d . . . . .
H01C H 0.962331 0.704207 0.383040 0.044 Uiso 1 1 calc R . . . .
C01D C 0.7251(3) 0.16097(19) 0.56701(18) 0.0329(6) Uani 1 1 d . . . . .
C01E C 0.8637(3) 0.61299(17) 0.42145(19) 0.0327(7) Uani 1 1 d . . . . .
H01E H 0.901805 0.651287 0.479625 0.039 Uiso 1 1 calc R . . . .
C01F C 0.8433(3) 0.59104(17) 0.27901(19) 0.0328(7) Uani 1 1 d . . . . .
H01F H 0.866923 0.614446 0.239945 0.039 Uiso 1 1 calc R . . . .
C01G C 0.7034(3) 0.47010(19) 0.09537(19) 0.0372(7) Uani 1 1 d . . . . .
H01G H 0.735333 0.533337 0.108393 0.045 Uiso 1 1 calc R . . . .
C01H C 0.6657(3) 0.41425(19) 0.01069(18) 0.0342(7) Uani 1 1 d . . . . .
C01I C 0.8797(3) 0.1203(2) 0.39184(19) 0.0373(7) Uani 1 1 d . . . . .
H01I H 0.907487 0.110128 0.443269 0.045 Uiso 1 1 calc R . . . .
C01J C 0.8921(2) 0.22182(19) 0.00373(18) 0.0336(7) Uani 1 1 d . . . . .
C01K C 0.0869(2) 0.06175(19) 0.14884(17) 0.0340(7) Uani 1 1 d . . . . .
H01K H 0.002973 0.023391 0.125396 0.041 Uiso 1 1 calc R . . . .
C01L C 0.6966(3) 0.5508(2) 0.72682(19) 0.0466(8) Uani 1 1 d . . . . .
H01A H 0.769257 0.546175 0.753149 0.070 Uiso 1 1 calc R . . . .
H01D H 0.691986 0.593173 0.769577 0.070 Uiso 1 1 calc R . . . .
H01H H 0.626091 0.491285 0.704263 0.070 Uiso 1 1 calc R . . . .
N2 N 1.0036(2) 0.53187(18) 0.6760(2) 0.0587(9) Uani 1 1 d . . . . .
C01N C 0.8111(3) 0.67858(18) 0.69080(19) 0.0408(8) Uani 1 1 d . . . . .
H01J H 0.814090 0.700950 0.644634 0.061 Uiso 1 1 calc R . . . .
H01L H 0.806150 0.720586 0.733567 0.061 Uiso 1 1 calc R . . . .
H01M H 0.883676 0.673780 0.717279 0.061 Uiso 1 1 calc R . . . .
C01O C 0.8779(3) 0.1141(2) 0.25568(19) 0.0396(7) Uani 1 1 d . . . . .
H01O H 0.903687 0.098943 0.213830 0.047 Uiso 1 1 calc R . . . .
C01P C 0.9160(3) 0.0987(2) 0.3304(2) 0.0467(8) Uani 1 1 d . . . . .
H01P H 0.967827 0.072774 0.339457 0.056 Uiso 1 1 calc R . . . .
C01Q C 0.6876(3) 0.4572(2) -0.0545(2) 0.0462(9) Uani 1 1 d . . . . .
C01R C 0.5870(3) 0.5924(2) 0.6130(2) 0.0467(8) Uani 1 1 d . . . . .
H01N H 0.589772 0.614253 0.566573 0.070 Uiso 1 1 calc R . . . .
H01Q H 0.516357 0.532855 0.590305 0.070 Uiso 1 1 calc R . . . .
H01R H 0.582252 0.634743 0.655619 0.070 Uiso 1 1 calc R . . . .
C01S C 0.5338(3) -0.04011(19) -0.21295(19) 0.0387(7) Uani 1 1 d . . . . .
H01S H 0.526362 -0.033265 -0.267523 0.058 Uiso 1 1 calc R . . . .
H01T H 0.615799 -0.027267 -0.179049 0.058 Uiso 1 1 calc R . . . .
H01U H 0.477553 -0.102072 -0.223280 0.058 Uiso 1 1 calc R . . . .
C01T C 1.0225(3) 0.2622(2) 0.0659(2) 0.0535(9) Uani 1 1 d . . . . .
H01V H 1.050036 0.323055 0.104254 0.080 Uiso 1 1 calc R . . . .
H01W H 1.030836 0.224203 0.099369 0.080 Uiso 1 1 calc R . . . .
H01X H 1.070903 0.265367 0.034458 0.080 Uiso 1 1 calc R . . . .
C01U C 0.1210(3) 0.2255(3) -0.1311(2) 0.0570(10) Uani 1 1 d . . . . .
H01Y H 0.158087 0.282175 -0.082879 0.085 Uiso 1 1 calc R . . . .
H H 0.075695 0.231178 -0.183290 0.085 Uiso 1 1 calc R . . . .
HA H 0.066637 0.176232 -0.120830 0.085 Uiso 1 1 calc R . . . .
C01V C 0.7388(4) 0.1189(3) 0.6356(2) 0.0613(10) Uani 1 1 d D U . . .
C01W C 0.3013(3) 0.2832(2) -0.1580(3) 0.0599(10) Uani 1 1 d . . . . .
H01Z H 0.337531 0.339940 -0.110047 0.090 Uiso 1 1 calc R . . . .
HB H 0.364623 0.271559 -0.164426 0.090 Uiso 1 1 calc R . . . .
HC H 0.254617 0.287877 -0.210306 0.090 Uiso 1 1 calc R . . . .
C01X C 0.1634(3) 0.1186(2) -0.2146(2) 0.0605(10) Uani 1 1 d . . . . .
H01 H 0.113782 0.122373 -0.266385 0.091 Uiso 1 1 calc R . . . .
HD H 0.226923 0.108542 -0.222671 0.091 Uiso 1 1 calc R . . . .
HE H 0.113555 0.068332 -0.202848 0.091 Uiso 1 1 calc R . . . .
C01Y C 0.1873(3) 0.1622(3) 0.5300(2) 0.0682(12) Uani 1 1 d . . . . .
H0AA H 0.159408 0.194208 0.495760 0.102 Uiso 1 1 calc R . . . .
HF H 0.157250 0.100084 0.493144 0.102 Uiso 1 1 calc R . . . .
HG H 0.157337 0.161260 0.573474 0.102 Uiso 1 1 calc R . . . .
C01Z C 0.9257(3) 0.4598(2) 0.6062(2) 0.0534(9) Uani 1 1 d . . . . .
H1AA H 0.932152 0.462776 0.555123 0.064 Uiso 1 1 calc R . . . .
C020 C 0.4740(4) 0.0810(2) -0.2060(2) 0.0565(10) Uani 1 1 d . . . . .
H02A H 0.475758 0.069324 -0.261539 0.085 Uiso 1 1 calc R . . . .
H02B H 0.393230 0.068805 -0.213657 0.085 Uiso 1 1 calc R . . . .
H02C H 0.531125 0.144323 -0.169386 0.085 Uiso 1 1 calc R . . . .
C021 C 0.3690(3) 0.3069(2) 0.6303(2) 0.0595(10) Uani 1 1 d . . . . .
H02D H 0.339754 0.338169 0.595634 0.089 Uiso 1 1 calc R . . . .
H02E H 0.339361 0.305696 0.673810 0.089 Uiso 1 1 calc R . . . .
H02F H 0.456834 0.338900 0.657891 0.089 Uiso 1 1 calc R . . . .
C022 C 0.6458(4) 0.3839(2) -0.1386(2) 0.0618(11) Uani 1 1 d . . . . .
H02G H 0.559559 0.343379 -0.161709 0.093 Uiso 1 1 calc R . . . .
H02H H 0.661958 0.411838 -0.179203 0.093 Uiso 1 1 calc R . . . .
H02I H 0.688910 0.349237 -0.128995 0.093 Uiso 1 1 calc R . . . .
C023 C 0.3696(4) 0.1618(3) 0.6270(2) 0.0630(11) Uani 1 1 d . . . . .
H02J H 0.340706 0.099883 0.590444 0.095 Uiso 1 1 calc R . . . .
H02K H 0.457364 0.193775 0.654670 0.095 Uiso 1 1 calc R . . . .
H02L H 0.339891 0.160570 0.670589 0.095 Uiso 1 1 calc R . . . .
C024 C 0.8220(4) 0.5193(2) -0.0198(2) 0.0723(13) Uani 1 1 d . . . . .
H02M H 0.850318 0.566888 0.034311 0.108 Uiso 1 1 calc R . . . .
H02N H 0.864468 0.484162 -0.010678 0.108 Uiso 1 1 calc R . . . .
H02O H 0.837517 0.546763 -0.060886 0.108 Uiso 1 1 calc R . . . .
C025 C 0.6202(4) 0.5114(3) -0.0685(3) 0.0773(13) Uani 1 1 d . . . . .
H02P H 0.647638 0.558295 -0.014123 0.116 Uiso 1 1 calc R . . . .
H02Q H 0.635822 0.539618 -0.109024 0.116 Uiso 1 1 calc R . . . .
H02R H 0.534078 0.470924 -0.091184 0.116 Uiso 1 1 calc R . . . .
C026 C 0.8250(4) 0.0819(3) 0.6444(3) 0.0827(14) Uani 1 1 d . U . A 1
H02S H 0.795203 0.032401 0.591272 0.124 Uiso 1 1 calc GR . . A 1
H02T H 0.832492 0.059422 0.691248 0.124 Uiso 1 1 calc GR . . A 1
H02U H 0.903541 0.129863 0.656392 0.124 Uiso 1 1 calc GR . . A 1
C027 C 0.8523(4) 0.1283(3) -0.0543(3) 0.0825(13) Uani 1 1 d . U . . .
H02V H 0.768077 0.101068 -0.095049 0.124 Uiso 1 1 calc R . . . .
H02W H 0.901573 0.132169 -0.085178 0.124 Uiso 1 1 calc R . . . .
H02X H 0.861505 0.091004 -0.020266 0.124 Uiso 1 1 calc R . . . .
C028 C 0.8808(4) 0.2817(3) -0.0476(3) 0.0755(12) Uani 1 1 d . U . . .
H02Y H 0.906938 0.342084 -0.009055 0.113 Uiso 1 1 calc R . . . .
HH H 0.931056 0.286008 -0.077703 0.113 Uiso 1 1 calc R . . . .
HI H 0.797045 0.255425 -0.088973 0.113 Uiso 1 1 calc R U . . .
C029 C 0.9990(4) 0.5322(3) 0.7550(3) 0.0875(15) Uani 1 1 d . . . . .
H02Z H 1.062169 0.590089 0.800287 0.131 Uiso 1 1 calc R . . . .
HJ H 0.920690 0.523913 0.750527 0.131 Uiso 1 1 calc R . . . .
HK H 1.011005 0.483009 0.768371 0.131 Uiso 1 1 calc R . . . .
C02A C 1.0850(3) 0.6130(2) 0.6720(3) 0.0913(17) Uani 1 1 d . . . . .
H02 H 1.135760 0.659108 0.729478 0.137 Uiso 1 1 calc R . . . .
HL H 1.135415 0.599899 0.647860 0.137 Uiso 1 1 calc R . . . .
HM H 1.039258 0.635313 0.635934 0.137 Uiso 1 1 calc R . . . .
C02B C 0.7573(8) 0.1775(5) 0.7162(4) 0.085(2) Uani 0.679(6) 1 d D U P A 1
H2AA H 0.827299 0.236625 0.735584 0.128 Uiso 0.679(6) 1 calc GR . P A 1
HN H 0.770758 0.150041 0.759137 0.128 Uiso 0.679(6) 1 calc GR . P A 1
HO H 0.686286 0.185083 0.707756 0.128 Uiso 0.679(6) 1 calc GR . P A 1
C02C C 0.6141(6) 0.0301(5) 0.6013(5) 0.082(2) Uani 0.679(6) 1 d D U P A 1
H3AA H 0.549342 0.045932 0.589250 0.123 Uiso 0.679(6) 1 calc GR . P A 1
HP H 0.615877 0.002477 0.644489 0.123 Uiso 0.679(6) 1 calc GR . P A 1
HQ H 0.600222 -0.012778 0.548957 0.123 Uiso 0.679(6) 1 calc GR . P A 1
C02D C 0.6388(13) 0.0931(11) 0.6566(11) 0.082(2) Uani 0.321(6) 1 d D U P A 2
H4AA H 0.627417 0.145552 0.674034 0.123 Uiso 0.321(6) 1 calc GR . P A 2
HR H 0.654848 0.070977 0.703506 0.123 Uiso 0.321(6) 1 calc GR . P A 2
HS H 0.566237 0.045237 0.606738 0.123 Uiso 0.321(6) 1 calc GR . P A 2
C0AA C 0.8376(17) 0.2193(9) 0.7207(8) 0.085(2) Uani 0.321(6) 1 d D U P A 2
H0AB H 0.905654 0.253319 0.710102 0.128 Uiso 0.321(6) 1 calc GR . P A 2
H0AC H 0.866484 0.206773 0.772526 0.128 Uiso 0.321(6) 1 calc GR . P A 2
H0AD H 0.796926 0.254871 0.727956 0.128 Uiso 0.321(6) 1 calc GR . P A 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O006 Y001 O00E 85.99(7) . . ?
O007 Y001 O006 83.46(6) . . ?
O007 Y001 O00E 91.69(7) . . ?
O008 Y001 O006 152.05(6) . . ?
O008 Y001 O007 73.95(6) . . ?
O008 Y001 O00C 123.85(7) . . ?
O008 Y001 O00E 78.58(7) . . ?
O009 Y001 O006 84.42(7) . . ?
O009 Y001 O007 84.22(6) . . ?
O009 Y001 O008 108.92(7) . . ?
O009 Y001 O00C 103.15(7) . . ?
O009 Y001 O00E 169.94(7) . . ?
O009 Y001 O00F 74.22(7) . . ?
O00C Y001 O006 73.89(7) . . ?
O00C Y001 O007 155.19(7) . . ?
O00C Y001 O00E 76.99(7) . . ?
O00F Y001 O006 134.77(7) . . ?
O00F Y001 O007 131.69(7) . . ?
O00F Y001 O008 73.17(7) . . ?
O00F Y001 O00C 72.94(7) . . ?
O00F Y001 O00E 115.01(7) . . ?
O003 Y002 O005 83.25(6) . . ?
O003 Y002 O00A 74.40(7) . . ?
O003 Y002 O00B 133.19(7) . . ?
O003 Y002 O00D 150.67(7) . . ?
O003 Y002 O00G 83.20(7) . . ?
O004 Y002 O003 81.95(6) . . ?
O004 Y002 O005 84.68(7) . . ?
O004 Y002 O00A 107.50(7) . . ?
O004 Y002 O00B 73.66(6) . . ?
O004 Y002 O00D 113.43(7) . . ?
O004 Y002 O00G 162.01(7) . . ?
O005 Y002 O00D 74.02(6) . . ?
O005 Y002 O00G 83.54(8) . . ?
O00A Y002 O005 152.40(7) . . ?
O00A Y002 O00D 120.16(7) . . ?
O00A Y002 O00G 78.01(8) . . ?
O00B Y002 O005 131.81(7) . . ?
O00B Y002 O00A 75.78(7) . . ?
O00B Y002 O00D 76.11(7) . . ?
O00B Y002 O00G 124.22(8) . . ?
O00D Y002 O00G 76.14(7) . . ?
C00K O003 Y002 135.10(17) . . ?
C00Q O004 Y002 136.84(16) . . ?
C00W O005 Y002 134.45(16) . . ?
C00N O006 Y001 135.43(17) . . ?
C00O O007 Y001 133.92(17) . . ?
C00P O008 Y001 136.66(17) . . ?
C011 O009 Y001 136.65(17) . . ?
C01D O00A Y002 136.04(18) . . ?
C01A O00B Y002 137.86(17) . . ?
C00V O00C Y001 137.54(18) . . ?
C010 O00D Y002 136.57(17) . . ?
C019 O00E Y001 144.81(19) . . ?
C01H O00F Y001 137.54(18) . . ?
C01Z O00G Y002 132.0(2) . . ?
C00J C00H C00Q 118.5(2) . . ?
C00J C00H C00R 118.7(2) . . ?
C00R C00H C00Q 122.8(2) . . ?
C019 N1 C01S 120.6(2) . . ?
C019 N1 C020 120.9(2) . . ?
C020 N1 C01S 118.5(2) . . ?
C00H C00J H00J 119.2 . . ?
C00L C00J C00H 121.7(2) . . ?
C00L C00J H00J 119.2 . . ?
O003 C00K C00S 115.3(2) . . ?
O003 C00K C015 124.9(2) . . ?
C015 C00K C00S 119.8(2) . . ?
C00J C00L C00O 120.3(2) . . ?
C00J C00L C01B 118.4(2) . . ?
C01B C00L C00O 121.2(2) . . ?
C00Q C00M H00M 118.2 . . ?
C00Q C00M C01A 123.6(2) . . ?
C01A C00M H00M 118.2 . . ?
O006 C00N C00Y 124.9(3) . . ?
O006 C00N C012 116.5(2) . . ?
C00Y C00N C012 118.5(2) . . ?
O007 C00O C00L 116.3(2) . . ?
O007 C00O C00T 125.4(2) . . ?
C00T C00O C00L 118.3(2) . . ?
O008 C00P C00T 123.0(3) . . ?
O008 C00P C018 115.4(2) . . ?
C00T C00P C018 121.6(2) . . ?
O004 C00Q C00H 115.1(2) . . ?
O004 C00Q C00M 124.5(2) . . ?
C00M C00Q C00H 120.4(2) . . ?
C00H C00R H00R 120.1 . . ?
C01K C00R C00H 119.8(2) . . ?
C01K C00R H00R 120.1 . . ?
C00U C00S C00K 118.9(2) . . ?
C00U C00S C01I 118.2(2) . . ?
C01I C00S C00K 122.9(2) . . ?
C00O C00T C00P 124.0(3) . . ?
C00O C00T H00T 118.0 . . ?
C00P C00T H00T 118.0 . . ?
C00S C00U H00U 118.8 . . ?
C012 C00U C00S 122.4(2) . . ?
C012 C00U H00U 118.8 . . ?
O00C C00V C00Y 123.4(2) . . ?
O00C C00V C01J 116.9(3) . . ?
C00Y C00V C01J 119.7(3) . . ?
O005 C00W C016 116.1(2) . . ?
O005 C00W C017 125.2(2) . . ?
C017 C00W C016 118.8(2) . . ?
C013 C00X H00X 119.0 . . ?
C016 C00X H00X 119.0 . . ?
C016 C00X C013 121.9(2) . . ?
C00N C00Y C00V 124.9(3) . . ?
C00N C00Y H00Y 117.6 . . ?
C00V C00Y H00Y 117.6 . . ?
C010 C00Z C01N 111.7(2) . . ?
C01L C00Z C010 110.0(2) . . ?
C01L C00Z C01N 109.0(2) . . ?
C01L C00Z C01R 109.8(3) . . ?
C01R C00Z C010 106.9(2) . . ?
C01R C00Z C01N 109.4(2) . . ?
O00D C010 C00Z 116.8(2) . . ?
O00D C010 C017 123.0(2) . . ?
C017 C010 C00Z 120.1(2) . . ?
O009 C011 C013 114.5(2) . . ?
O009 C011 C01G 124.3(2) . . ?
C01G C011 C013 121.2(2) . . ?
C00U C012 C00N 119.3(2) . . ?
C00U C012 C01O 118.4(3) . . ?
C01O C012 C00N 122.3(2) . . ?
C00X C013 C011 119.5(2) . . ?
C00X C013 C01F 118.2(2) . . ?
C01F C013 C011 122.1(2) . . ?
C01Y C014 C01A 113.8(2) . . ?
C021 C014 C01A 107.0(2) . . ?
C021 C014 C01Y 108.6(3) . . ?
C023 C014 C01A 107.3(3) . . ?
C023 C014 C01Y 110.4(3) . . ?
C023 C014 C021 109.5(3) . . ?
C00K C015 H015 117.7 . . ?
C00K C015 C01D 124.6(3) . . ?
C01D C015 H015 117.7 . . ?
C00X C016 C00W 119.3(2) . . ?
C00X C016 C01E 118.5(3) . . ?
C01E C016 C00W 122.1(2) . . ?
C00W C017 C010 124.6(2) . . ?
C00W C017 H017 117.7 . . ?
C010 C017 H017 117.7 . . ?
C00P C018 C01U 113.1(2) . . ?
C00P C018 C01W 108.3(2) . . ?
C01U C018 C01W 108.2(3) . . ?
C01X C018 C00P 107.6(2) . . ?
C01X C018 C01U 110.3(3) . . ?
C01X C018 C01W 109.2(3) . . ?
O00E C019 N1 125.3(3) . . ?
O00E C019 H019 117.3 . . ?
N1 C019 H019 117.3 . . ?
O00B C01A C00M 123.1(2) . . ?
O00B C01A C014 114.6(2) . . ?
C00M C01A C014 122.3(2) . . ?
C00L C01B H01B 119.7 . . ?
C01K C01B C00L 120.6(2) . . ?
C01K C01B H01B 119.7 . . ?
C01E C01C H01C 119.5 . . ?
C01F C01C H01C 119.5 . . ?
C01F C01C C01E 120.9(2) . . ?
O00A C01D C015 123.5(3) . . ?
O00A C01D C01V 115.5(3) . . ?
C015 C01D C01V 121.0(3) . . ?
C016 C01E H01E 120.0 . . ?
C01C C01E C016 120.1(3) . . ?
C01C C01E H01E 120.0 . . ?
C013 C01F H01F 119.8 . . ?
C01C C01F C013 120.3(3) . . ?
C01C C01F H01F 119.8 . . ?
C011 C01G H01G 117.9 . . ?
C011 C01G C01H 124.2(3) . . ?
C01H C01G H01G 117.9 . . ?
O00F C01H C01G 122.9(3) . . ?
O00F C01H C01Q 117.0(3) . . ?
C01G C01H C01Q 120.0(2) . . ?
C00S C01I H01I 119.9 . . ?
C01P C01I C00S 120.1(3) . . ?
C01P C01I H01I 119.9 . . ?
C01T C01J C00V 112.5(2) . . ?
C01T C01J C028 108.8(3) . . ?
C027 C01J C00V 107.4(2) . . ?
C027 C01J C01T 108.3(3) . . ?
C027 C01J C028 110.5(3) . . ?
C028 C01J C00V 109.4(3) . . ?
C00R C01K H01K 119.7 . . ?
C01B C01K C00R 120.7(2) . . ?
C01B C01K H01K 119.7 . . ?
C00Z C01L H01A 109.5 . . ?
C00Z C01L H01D 109.5 . . ?
C00Z C01L H01H 109.5 . . ?
H01A C01L H01D 109.5 . . ?
H01A C01L H01H 109.5 . . ?
H01D C01L H01H 109.5 . . ?
C01Z N2 C029 119.4(4) . . ?
C01Z N2 C02A 120.8(4) . . ?
C029 N2 C02A 119.5(3) . . ?
C00Z C01N H01J 109.5 . . ?
C00Z C01N H01L 109.5 . . ?
C00Z C01N H01M 109.5 . . ?
H01J C01N H01L 109.5 . . ?
H01J C01N H01M 109.5 . . ?
H01L C01N H01M 109.5 . . ?
C012 C01O H01O 119.9 . . ?
C01P C01O C012 120.1(3) . . ?
C01P C01O H01O 119.9 . . ?
C01I C01P C01O 120.8(3) . . ?
C01I C01P H01P 119.6 . . ?
C01O C01P H01P 119.6 . . ?
C022 C01Q C01H 110.0(2) . . ?
C022 C01Q C024 108.5(3) . . ?
C022 C01Q C025 110.0(3) . . ?
C024 C01Q C01H 108.5(3) . . ?
C024 C01Q C025 110.0(3) . . ?
C025 C01Q C01H 109.8(3) . . ?
C00Z C01R H01N 109.5 . . ?
C00Z C01R H01Q 109.5 . . ?
C00Z C01R H01R 109.5 . . ?
H01N C01R H01Q 109.5 . . ?
H01N C01R H01R 109.5 . . ?
H01Q C01R H01R 109.5 . . ?
N1 C01S H01S 109.5 . . ?
N1 C01S H01T 109.5 . . ?
N1 C01S H01U 109.5 . . ?
H01S C01S H01T 109.5 . . ?
H01S C01S H01U 109.5 . . ?
H01T C01S H01U 109.5 . . ?
C01J C01T H01V 109.5 . . ?
C01J C01T H01W 109.5 . . ?
C01J C01T H01X 109.5 . . ?
H01V C01T H01W 109.5 . . ?
H01V C01T H01X 109.5 . . ?
H01W C01T H01X 109.5 . . ?
C018 C01U H01Y 109.5 . . ?
C018 C01U H 109.5 . . ?
C018 C01U HA 109.5 . . ?
H01Y C01U H 109.5 . . ?
H01Y C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C01D C01V C02C 106.0(3) . . ?
C01D C01V C0AA 96.1(6) . . ?
C026 C01V C01D 114.1(3) . . ?
C026 C01V C02C 102.4(4) . . ?
C02B C01V C01D 112.1(4) . . ?
C02B C01V C026 114.5(5) . . ?
C02B C01V C02C 106.7(5) . . ?
C02D C01V C01D 112.9(6) . . ?
C02D C01V C0AA 98.6(9) . . ?
C018 C01W H01Z 109.5 . . ?
C018 C01W HB 109.5 . . ?
C018 C01W HC 109.5 . . ?
H01Z C01W HB 109.5 . . ?
H01Z C01W HC 109.5 . . ?
HB C01W HC 109.5 . . ?
C018 C01X H01 109.5 . . ?
C018 C01X HD 109.5 . . ?
C018 C01X HE 109.5 . . ?
H01 C01X HD 109.5 . . ?
H01 C01X HE 109.5 . . ?
HD C01X HE 109.5 . . ?
C014 C01Y H0AA 109.5 . . ?
C014 C01Y HF 109.5 . . ?
C014 C01Y HG 109.5 . . ?
H0AA C01Y HF 109.5 . . ?
H0AA C01Y HG 109.5 . . ?
HF C01Y HG 109.5 . . ?
O00G C01Z N2 127.3(4) . . ?
O00G C01Z H1AA 116.4 . . ?
N2 C01Z H1AA 116.4 . . ?
N1 C020 H02A 109.5 . . ?
N1 C020 H02B 109.5 . . ?
N1 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C014 C021 H02D 109.5 . . ?
C014 C021 H02E 109.5 . . ?
C014 C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01Q C022 H02G 109.5 . . ?
C01Q C022 H02H 109.5 . . ?
C01Q C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C014 C023 H02J 109.5 . . ?
C014 C023 H02K 109.5 . . ?
C014 C023 H02L 109.5 . . ?
H02J C023 H02K 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01Q C024 H02M 109.5 . . ?
C01Q C024 H02N 109.5 . . ?
C01Q C024 H02O 109.5 . . ?
H02M C024 H02N 109.5 . . ?
H02M C024 H02O 109.5 . . ?
H02N C024 H02O 109.5 . . ?
C01Q C025 H02P 109.5 . . ?
C01Q C025 H02Q 109.5 . . ?
C01Q C025 H02R 109.5 . . ?
H02P C025 H02Q 109.5 . . ?
H02P C025 H02R 109.5 . . ?
H02Q C025 H02R 109.5 . . ?
C01V C026 H02S 109.5 . . ?
C01V C026 H02T 109.5 . . ?
C01V C026 H02U 109.5 . . ?
H02S C026 H02T 109.5 . . ?
H02S C026 H02U 109.5 . . ?
H02T C026 H02U 109.5 . . ?
C01J C027 H02V 109.5 . . ?
C01J C027 H02W 109.5 . . ?
C01J C027 H02X 109.5 . . ?
H02V C027 H02W 109.5 . . ?
H02V C027 H02X 109.5 . . ?
H02W C027 H02X 109.5 . . ?
C01J C028 H02Y 109.5 . . ?
C01J C028 HH 109.5 . . ?
C01J C028 HI 109.5 . . ?
H02Y C028 HH 109.5 . . ?
H02Y C028 HI 109.5 . . ?
HH C028 HI 109.5 . . ?
N2 C029 H02Z 109.5 . . ?
N2 C029 HJ 109.5 . . ?
N2 C029 HK 109.5 . . ?
H02Z C029 HJ 109.5 . . ?
H02Z C029 HK 109.5 . . ?
HJ C029 HK 109.5 . . ?
N2 C02A H02 109.5 . . ?
N2 C02A HL 109.5 . . ?
N2 C02A HM 109.5 . . ?
H02 C02A HL 109.5 . . ?
H02 C02A HM 109.5 . . ?
HL C02A HM 109.5 . . ?
C01V C02B H2AA 109.5 . . ?
C01V C02B HN 109.5 . . ?
C01V C02B HO 109.5 . . ?
H2AA C02B HN 109.5 . . ?
H2AA C02B HO 109.5 . . ?
HN C02B HO 109.5 . . ?
C01V C02C H3AA 109.5 . . ?
C01V C02C HP 109.5 . . ?
C01V C02C HQ 109.5 . . ?
H3AA C02C HP 109.5 . . ?
H3AA C02C HQ 109.5 . . ?
HP C02C HQ 109.5 . . ?
C01V C02D H4AA 109.5 . . ?
C01V C02D HR 109.5 . . ?
C01V C02D HS 109.5 . . ?
H4AA C02D HR 109.5 . . ?
H4AA C02D HS 109.5 . . ?
HR C02D HS 109.5 . . ?
C01V C0AA H0AB 109.5 . . ?
C01V C0AA H0AC 109.5 . . ?
C01V C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y001 O006 2.2986(18) . ?
Y001 O007 2.2972(16) . ?
Y001 O008 2.2769(19) . ?
Y001 O009 2.2376(17) . ?
Y001 O00C 2.2950(19) . ?
Y001 O00E 2.3014(18) . ?
Y001 O00F 2.2748(19) . ?
Y002 O003 2.2682(17) . ?
Y002 O004 2.2517(17) . ?
Y002 O005 2.2913(18) . ?
Y002 O00A 2.2735(19) . ?
Y002 O00B 2.2688(18) . ?
Y002 O00D 2.2946(17) . ?
Y002 O00G 2.346(2) . ?
O003 C00K 1.266(3) . ?
O004 C00Q 1.268(3) . ?
O005 C00W 1.270(3) . ?
O006 C00N 1.271(3) . ?
O007 C00O 1.273(3) . ?
O008 C00P 1.253(3) . ?
O009 C011 1.287(3) . ?
O00A C01D 1.268(3) . ?
O00B C01A 1.256(3) . ?
O00C C00V 1.255(3) . ?
O00D C010 1.258(3) . ?
O00E C019 1.237(3) . ?
O00F C01H 1.243(3) . ?
O00G C01Z 1.205(4) . ?
C00H C00J 1.389(3) . ?
C00H C00Q 1.505(3) . ?
C00H C00R 1.399(3) . ?
N1 C019 1.308(3) . ?
N1 C01S 1.463(3) . ?
N1 C020 1.445(4) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.384(3) . ?
C00K C00S 1.499(3) . ?
C00K C015 1.390(4) . ?
C00L C00O 1.503(3) . ?
C00L C01B 1.394(3) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.393(3) . ?
C00M C01A 1.403(3) . ?
C00N C00Y 1.394(4) . ?
C00N C012 1.497(4) . ?
C00O C00T 1.400(4) . ?
C00P C00T 1.400(4) . ?
C00P C018 1.530(4) . ?
C00R H00R 0.9500 . ?
C00R C01K 1.380(4) . ?
C00S C00U 1.387(4) . ?
C00S C01I 1.397(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C012 1.379(3) . ?
C00V C00Y 1.395(4) . ?
C00V C01J 1.538(4) . ?
C00W C016 1.509(4) . ?
C00W C017 1.388(3) . ?
C00X H00X 0.9500 . ?
C00X C013 1.392(4) . ?
C00X C016 1.389(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C010 1.535(4) . ?
C00Z C01L 1.524(4) . ?
C00Z C01N 1.541(4) . ?
C00Z C01R 1.529(4) . ?
C010 C017 1.409(4) . ?
C011 C013 1.506(4) . ?
C011 C01G 1.371(4) . ?
C012 C01O 1.396(4) . ?
C013 C01F 1.398(3) . ?
C014 C01A 1.540(4) . ?
C014 C01Y 1.528(4) . ?
C014 C021 1.526(4) . ?
C014 C023 1.522(5) . ?
C015 H015 0.9500 . ?
C015 C01D 1.390(4) . ?
C016 C01E 1.393(4) . ?
C017 H017 0.9500 . ?
C018 C01U 1.531(4) . ?
C018 C01W 1.539(4) . ?
C018 C01X 1.501(4) . ?
C019 H019 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01K 1.376(4) . ?
C01C H01C 0.9500 . ?
C01C C01E 1.382(4) . ?
C01C C01F 1.374(4) . ?
C01D C01V 1.534(4) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01H 1.422(4) . ?
C01H C01Q 1.540(4) . ?
C01I H01I 0.9500 . ?
C01I C01P 1.377(4) . ?
C01J C01T 1.515(4) . ?
C01J C027 1.508(4) . ?
C01J C028 1.524(5) . ?
C01K H01K 0.9500 . ?
C01L H01A 0.9800 . ?
C01L H01D 0.9800 . ?
C01L H01H 0.9800 . ?
N2 C01Z 1.321(4) . ?
N2 C029 1.427(5) . ?
N2 C02A 1.441(5) . ?
C01N H01J 0.9800 . ?
C01N H01L 0.9800 . ?
C01N H01M 0.9800 . ?
C01O H01O 0.9500 . ?
C01O C01P 1.382(4) . ?
C01P H01P 0.9500 . ?
C01Q C022 1.525(4) . ?
C01Q C024 1.528(5) . ?
C01Q C025 1.530(5) . ?
C01R H01N 0.9800 . ?
C01R H01Q 0.9800 . ?
C01R H01R 0.9800 . ?
C01S H01S 0.9800 . ?
C01S H01T 0.9800 . ?
C01S H01U 0.9800 . ?
C01T H01V 0.9800 . ?
C01T H01W 0.9800 . ?
C01T H01X 0.9800 . ?
C01U H01Y 0.9800 . ?
C01U H 0.9800 . ?
C01U HA 0.9800 . ?
C01V C026 1.502(5) . ?
C01V C02B 1.467(7) . ?
C01V C02C 1.592(7) . ?
C01V C02D 1.441(12) . ?
C01V C0AA 1.723(12) . ?
C01W H01Z 0.9800 . ?
C01W HB 0.9800 . ?
C01W HC 0.9800 . ?
C01X H01 0.9800 . ?
C01X HD 0.9800 . ?
C01X HE 0.9800 . ?
C01Y H0AA 0.9800 . ?
C01Y HF 0.9800 . ?
C01Y HG 0.9800 . ?
C01Z H1AA 0.9500 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C024 H02O 0.9800 . ?
C025 H02P 0.9800 . ?
C025 H02Q 0.9800 . ?
C025 H02R 0.9800 . ?
C026 H02S 0.9800 . ?
C026 H02T 0.9800 . ?
C026 H02U 0.9800 . ?
C027 H02V 0.9800 . ?
C027 H02W 0.9800 . ?
C027 H02X 0.9800 . ?
C028 H02Y 0.9800 . ?
C028 HH 0.9800 . ?
C028 HI 0.9800 . ?
C029 H02Z 0.9800 . ?
C029 HJ 0.9800 . ?
C029 HK 0.9800 . ?
C02A H02 0.9800 . ?
C02A HL 0.9800 . ?
C02A HM 0.9800 . ?
C02B H2AA 0.9800 . ?
C02B HN 0.9800 . ?
C02B HO 0.9800 . ?
C02C H3AA 0.9800 . ?
C02C HP 0.9800 . ?
C02C HQ 0.9800 . ?
C02D H4AA 0.9800 . ?
C02D HR 0.9800 . ?
C02D HS 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y001 O006 C00N C00Y 1.0(4) . . . . ?
Y001 O006 C00N C012 177.00(15) . . . . ?
Y001 O007 C00O C00L -174.45(15) . . . . ?
Y001 O007 C00O C00T 5.1(4) . . . . ?
Y001 O008 C00P C00T -18.1(4) . . . . ?
Y001 O008 C00P C018 164.49(18) . . . . ?
Y001 O009 C011 C013 -172.55(18) . . . . ?
Y001 O009 C011 C01G 5.3(5) . . . . ?
Y001 O00C C00V C00Y -1.3(4) . . . . ?
Y001 O00C C00V C01J 177.34(18) . . . . ?
Y001 O00E C019 N1 -78.3(4) . . . . ?
Y001 O00F C01H C01G -2.3(5) . . . . ?
Y001 O00F C01H C01Q 176.3(2) . . . . ?
Y002 O003 C00K C00S -171.47(16) . . . . ?
Y002 O003 C00K C015 10.1(4) . . . . ?
Y002 O004 C00Q C00H 171.46(16) . . . . ?
Y002 O004 C00Q C00M -6.6(4) . . . . ?
Y002 O005 C00W C016 169.85(17) . . . . ?
Y002 O005 C00W C017 -10.8(4) . . . . ?
Y002 O00A C01D C015 -9.9(5) . . . . ?
Y002 O00A C01D C01V 170.4(2) . . . . ?
Y002 O00B C01A C00M 4.5(4) . . . . ?
Y002 O00B C01A C014 -174.99(19) . . . . ?
Y002 O00D C010 C00Z -174.94(18) . . . . ?
Y002 O00D C010 C017 8.4(4) . . . . ?
Y002 O00G C01Z N2 131.8(3) . . . . ?
O003 C00K C00S C00U -14.8(3) . . . . ?
O003 C00K C00S C01I 165.3(3) . . . . ?
O003 C00K C015 C01D 0.0(5) . . . . ?
O005 C00W C016 C00X 28.3(4) . . . . ?
O005 C00W C016 C01E -150.1(3) . . . . ?
O005 C00W C017 C010 -3.6(5) . . . . ?
O006 C00N C00Y C00V -0.1(4) . . . . ?
O006 C00N C012 C00U -21.0(3) . . . . ?
O006 C00N C012 C01O 161.1(3) . . . . ?
O007 C00O C00T C00P 6.2(4) . . . . ?
O008 C00P C00T C00O -0.2(4) . . . . ?
O008 C00P C018 C01U -164.0(3) . . . . ?
O008 C00P C018 C01W -44.1(3) . . . . ?
O008 C00P C018 C01X 73.8(3) . . . . ?
O009 C011 C013 C00X -18.2(4) . . . . ?
O009 C011 C013 C01F 156.9(3) . . . . ?
O009 C011 C01G C01H -5.5(5) . . . . ?
O00A C01D C01V C026 -165.7(3) . . . . ?
O00A C01D C01V C02B -33.5(6) . . . . ?
O00A C01D C01V C02C 82.5(4) . . . . ?
O00A C01D C01V C02D 35.4(9) . . . . ?
O00A C01D C01V C0AA -66.6(7) . . . . ?
O00C C00V C00Y C00N 0.2(5) . . . . ?
O00C C00V C01J C01T 143.0(3) . . . . ?
O00C C00V C01J C027 -97.9(3) . . . . ?
O00C C00V C01J C028 22.0(4) . . . . ?
O00D C010 C017 C00W 4.9(4) . . . . ?
O00F C01H C01Q C022 -1.8(4) . . . . ?
O00F C01H C01Q C024 -120.4(3) . . . . ?
O00F C01H C01Q C025 119.4(3) . . . . ?
C00H C00J C00L C00O -178.7(2) . . . . ?
C00H C00J C00L C01B -0.8(4) . . . . ?
C00H C00R C01K C01B 0.0(4) . . . . ?
C00J C00H C00Q O004 -12.7(3) . . . . ?
C00J C00H C00Q C00M 165.5(2) . . . . ?
C00J C00H C00R C01K -2.1(4) . . . . ?
C00J C00L C00O O007 31.3(3) . . . . ?
C00J C00L C00O C00T -148.3(3) . . . . ?
C00J C00L C01B C01K -1.3(4) . . . . ?
C00K C00S C00U C012 -179.2(2) . . . . ?
C00K C00S C01I C01P 178.7(3) . . . . ?
C00K C015 C01D O00A -0.2(5) . . . . ?
C00K C015 C01D C01V 179.5(3) . . . . ?
C00L C00O C00T C00P -174.3(2) . . . . ?
C00L C01B C01K C00R 1.7(5) . . . . ?
C00N C012 C01O C01P 177.4(3) . . . . ?
C00O C00L C01B C01K 176.5(3) . . . . ?
C00Q C00H C00J C00L -176.3(2) . . . . ?
C00Q C00H C00R C01K 176.7(3) . . . . ?
C00Q C00M C01A O00B 0.5(4) . . . . ?
C00Q C00M C01A C014 -180.0(3) . . . . ?
C00R C00H C00J C00L 2.5(4) . . . . ?
C00R C00H C00Q O004 168.5(2) . . . . ?
C00R C00H C00Q C00M -13.3(4) . . . . ?
C00S C00K C015 C01D -178.3(3) . . . . ?
C00S C00U C012 C00N -177.8(2) . . . . ?
C00S C00U C012 C01O 0.2(4) . . . . ?
C00S C01I C01P C01O 0.9(5) . . . . ?
C00T C00P C018 C01U 18.5(4) . . . . ?
C00T C00P C018 C01W 138.4(3) . . . . ?
C00T C00P C018 C01X -103.6(3) . . . . ?
C00U C00S C01I C01P -1.2(4) . . . . ?
C00U C012 C01O C01P -0.5(4) . . . . ?
C00W C016 C01E C01C 178.5(3) . . . . ?
C00X C013 C01F C01C 0.9(4) . . . . ?
C00X C016 C01E C01C 0.0(4) . . . . ?
C00Y C00N C012 C00U 155.2(2) . . . . ?
C00Y C00N C012 C01O -22.7(4) . . . . ?
C00Y C00V C01J C01T -38.3(4) . . . . ?
C00Y C00V C01J C027 80.7(4) . . . . ?
C00Y C00V C01J C028 -159.3(3) . . . . ?
C00Z C010 C017 C00W -171.6(3) . . . . ?
C011 C013 C01F C01C -174.3(3) . . . . ?
C011 C01G C01H O00F 4.0(5) . . . . ?
C011 C01G C01H C01Q -174.5(3) . . . . ?
C012 C00N C00Y C00V -176.0(2) . . . . ?
C012 C01O C01P C01I -0.1(5) . . . . ?
C013 C00X C016 C00W -179.5(2) . . . . ?
C013 C00X C016 C01E -1.0(4) . . . . ?
C013 C011 C01G C01H 172.3(3) . . . . ?
C015 C00K C00S C00U 163.7(2) . . . . ?
C015 C00K C00S C01I -16.2(4) . . . . ?
C015 C01D C01V C026 14.6(5) . . . . ?
C015 C01D C01V C02B 146.8(5) . . . . ?
C015 C01D C01V C02C -97.3(4) . . . . ?
C015 C01D C01V C02D -144.3(9) . . . . ?
C015 C01D C01V C0AA 113.7(7) . . . . ?
C016 C00W C017 C010 175.7(3) . . . . ?
C016 C00X C013 C011 175.9(2) . . . . ?
C016 C00X C013 C01F 0.6(4) . . . . ?
C017 C00W C016 C00X -151.0(3) . . . . ?
C017 C00W C016 C01E 30.5(4) . . . . ?
C018 C00P C00T C00O 177.0(3) . . . . ?
C01A C00M C00Q O004 0.5(4) . . . . ?
C01A C00M C00Q C00H -177.5(2) . . . . ?
C01B C00L C00O O007 -146.5(3) . . . . ?
C01B C00L C00O C00T 33.9(4) . . . . ?
C01E C01C C01F C013 -1.9(5) . . . . ?
C01F C01C C01E C016 1.4(5) . . . . ?
C01G C011 C013 C00X 163.8(3) . . . . ?
C01G C011 C013 C01F -21.1(4) . . . . ?
C01G C01H C01Q C022 176.8(3) . . . . ?
C01G C01H C01Q C024 58.3(4) . . . . ?
C01G C01H C01Q C025 -62.0(4) . . . . ?
C01I C00S C00U C012 0.6(4) . . . . ?
C01J C00V C00Y C00N -178.4(2) . . . . ?
C01L C00Z C010 O00D 23.4(3) . . . . ?
C01L C00Z C010 C017 -159.9(3) . . . . ?
C01N C00Z C010 O00D 144.5(3) . . . . ?
C01N C00Z C010 C017 -38.7(4) . . . . ?
C01R C00Z C010 O00D -95.8(3) . . . . ?
C01R C00Z C010 C017 80.9(3) . . . . ?
C01S N1 C019 O00E 179.8(3) . . . . ?
C01Y C014 C01A O00B 178.7(3) . . . . ?
C01Y C014 C01A C00M -0.8(4) . . . . ?
C020 N1 C019 O00E -0.7(4) . . . . ?
C021 C014 C01A O00B 58.6(3) . . . . ?
C021 C014 C01A C00M -120.9(3) . . . . ?
C023 C014 C01A O00B -58.9(3) . . . . ?
C023 C014 C01A C00M 121.6(3) . . . . ?
C029 N2 C01Z O00G -0.2(5) . . . . ?
C02A N2 C01Z O00G -174.0(3) . . . . ?
