#------------------------------------------------------------------------------
#$Date: 2018-08-07 21:01:17 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/18/7001893.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_7001893
loop_
_publ_author_name
'Petit, Sarah'
'Baril-Robert, François'
'Pilet, Guillaume'
'Reber, Christian'
'Luneau, Dominique'
_publ_section_title
;
 Luminescence spectroscopy of europium(III) and terbium(III) penta-,
 octa- and nonanuclear clusters with β-diketonate ligands
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6809
_journal_page_last               6815
_journal_paper_doi               10.1039/b822883c
_journal_year                    2009
_chemical_formula_moiety         'C80 H123 O43 Y9'
_chemical_formula_sum            'C80 H123 O43 Y9'
_chemical_formula_weight         2573.0
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-02-13
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.151(2)
_cell_length_b                   19.151(2)
_cell_length_c                   15.5247(18)
_cell_measurement_reflns_used    7005
_cell_measurement_temperature    290
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     5693.9(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7251
_diffrn_reflns_theta_full        27.150
_diffrn_reflns_theta_max         28.883
_diffrn_reflns_theta_min         1.312
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.605
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000526
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.47 -0.387 1.05
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0673
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0364
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3232
_reflns_number_total             7005
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2366(4)
_oxford_structure_analysis_title 'import in P 4/n'
_cod_data_source_file            b822883c.txt
_cod_data_source_block           IV
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5693.6(12)
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_database_code               7001893
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Y1 Y 0.2500 0.2500 -0.13853(5) 0.0275 1.0000 Uani S T . . . .
Y2 Y 0.34900(2) 0.33735(2) -0.31278(3) 0.0331 1.0000 Uani . . . . . .
Y3 Y 0.38316(2) 0.24549(2) 0.03435(2) 0.0302 1.0000 Uani . . . . . .
O1 O 0.2500 0.2500 0.0526(4) 0.0335 1.0000 Uani S T . . . .
O2 O 0.2500 0.2500 -0.3292(4) 0.0357 1.0000 Uani S T . . . .
O3 O 0.32371(15) 0.17177(15) -0.05607(17) 0.0313 1.0000 Uani . . . . . .
O4 O 0.35661(15) 0.24469(15) -0.22076(18) 0.0325 1.0000 Uani . . . . . .
O10 O 0.37192(18) 0.24340(17) -0.41127(19) 0.0427 1.0000 Uani . . . . . .
C11 C 0.4180(3) 0.2382(3) -0.4732(3) 0.0508 1.0000 Uani . . . . . .
C12 C 0.4793(3) 0.2736(3) -0.4753(4) 0.0616 1.0000 Uani . . . . . .
C13 C 0.5049(3) 0.3158(3) -0.4064(4) 0.0561 1.0000 Uani . . . . . .
O14 O 0.4677(2) 0.3338(2) -0.3439(2) 0.0586 1.0000 Uani . . . . . .
C15 C 0.3991(4) 0.1872(4) -0.5436(4) 0.0712 1.0000 Uani . . . . . .
C16 C 0.5800(4) 0.3386(5) -0.4062(5) 0.0839 1.0000 Uani . . . . . .
O17 O 0.3751(2) 0.44735(19) -0.3561(2) 0.0563 1.0000 Uani . . . . . .
C18 C 0.4160(3) 0.4941(3) -0.3280(4) 0.0574 1.0000 Uani . . . . . .
C19 C 0.4446(3) 0.4963(3) -0.2462(4) 0.0545 1.0000 Uani . . . . . .
C20 C 0.4316(2) 0.4478(3) -0.1819(3) 0.0436 1.0000 Uani . . . . . .
O21 O 0.39752(17) 0.39113(17) -0.1929(2) 0.0414 1.0000 Uani . . . . . .
C22 C 0.4295(5) 0.5538(4) -0.3916(5) 0.1067 1.0000 Uani . . . . . .
C23 C 0.4576(3) 0.4607(3) -0.0918(4) 0.0618 1.0000 Uani . . . . . .
O24 O 0.45514(16) 0.24344(18) -0.0855(2) 0.0430 1.0000 Uani . . . . . .
C25 C 0.5193(2) 0.2566(3) -0.0972(3) 0.0433 1.0000 Uani . . . . . .
C26 C 0.5630(3) 0.2860(3) -0.0349(4) 0.0499 1.0000 Uani . . . . . .
C27 C 0.5415(3) 0.3120(3) 0.0445(4) 0.0504 1.0000 Uani . . . . . .
O28 O 0.47795(18) 0.31336(19) 0.0698(2) 0.0518 1.0000 Uani . . . . . .
C29 C 0.5485(3) 0.2411(3) -0.1842(4) 0.0592 1.0000 Uani . . . . . .
C30 C 0.5958(3) 0.3416(4) 0.1035(5) 0.0780 1.0000 Uani . . . . . .
O31 O 0.46989(18) 0.1705(2) 0.0816(2) 0.0547 1.0000 Uani . . . . . .
C32 C 0.4836(3) 0.1433(3) 0.1531(4) 0.0491 1.0000 Uani . . . . . .
C33 C 0.4321(3) 0.1229(3) 0.2126(3) 0.0460 1.0000 Uani . . . . . .
C34 C 0.3617(3) 0.1279(2) 0.1985(3) 0.0419 1.0000 Uani . . . . . .
O35 O 0.33357(16) 0.15928(16) 0.13265(19) 0.0385 1.0000 Uani . . . . . .
C36 C 0.5593(3) 0.1319(4) 0.1755(4) 0.0699 1.0000 Uani . . . . . .
C37 C 0.3117(3) 0.0972(3) 0.2618(4) 0.0598 1.0000 Uani . . . . . .
O40 O 0.2500 0.7500 0.0000 0.1390 1.0000 Uani DS T . . . .
H371 H 0.2617 0.1055 0.2414 0.0747 1.0000 Uiso . . . . . .
H372 H 0.3169 0.1198 0.3195 0.0747 1.0000 Uiso . . . . . .
H373 H 0.3189 0.0458 0.2672 0.0747 1.0000 Uiso . . . . . .
H361 H 0.5899 0.1495 0.1280 0.0832 1.0000 Uiso . . . . . .
H362 H 0.5716 0.1583 0.2301 0.0832 1.0000 Uiso . . . . . .
H363 H 0.5685 0.0812 0.1853 0.0832 1.0000 Uiso . . . . . .
H331 H 0.4483 0.1034 0.2702 0.0534 1.0000 Uiso . . . . . .
H291 H 0.5104 0.2205 -0.2228 0.0707 1.0000 Uiso . . . . . .
H292 H 0.5651 0.2855 -0.2132 0.0707 1.0000 Uiso . . . . . .
H293 H 0.5876 0.2075 -0.1812 0.0707 1.0000 Uiso . . . . . .
H301 H 0.5735 0.3587 0.1590 0.0936 1.0000 Uiso . . . . . .
H302 H 0.6193 0.3828 0.0754 0.0936 1.0000 Uiso . . . . . .
H303 H 0.6315 0.3057 0.1180 0.0936 1.0000 Uiso . . . . . .
H261 H 0.6150 0.2895 -0.0499 0.0622 1.0000 Uiso . . . . . .
H151 H 0.3525 0.1642 -0.5308 0.0871 1.0000 Uiso . . . . . .
H152 H 0.3968 0.2102 -0.6004 0.0871 1.0000 Uiso . . . . . .
H153 H 0.4351 0.1476 -0.5468 0.0871 1.0000 Uiso . . . . . .
H161 H 0.5892 0.3677 -0.3539 0.1028 1.0000 Uiso . . . . . .
H162 H 0.5903 0.3667 -0.4590 0.1028 1.0000 Uiso . . . . . .
H163 H 0.6112 0.2965 -0.4051 0.1028 1.0000 Uiso . . . . . .
H121 H 0.5102 0.2698 -0.5293 0.0716 1.0000 Uiso . . . . . .
H221 H 0.4071 0.5442 -0.4481 0.1278 1.0000 Uiso . . . . . .
H222 H 0.4829 0.5565 -0.4022 0.1278 1.0000 Uiso . . . . . .
H223 H 0.4142 0.5987 -0.3676 0.1278 1.0000 Uiso . . . . . .
H231 H 0.4444 0.4214 -0.0530 0.0775 1.0000 Uiso . . . . . .
H232 H 0.5099 0.4664 -0.0912 0.0775 1.0000 Uiso . . . . . .
H233 H 0.4364 0.5054 -0.0683 0.0775 1.0000 Uiso . . . . . .
H191 H 0.4772 0.5370 -0.2315 0.0662 1.0000 Uiso . . . . . .
H3 H 0.2500 0.2500 -0.3908 0.0500 0.5000 Uiso . . . . . .
H8 H 0.3914 0.2408 -0.1835 0.0500 1.0000 Uiso . . . . . .
H12 H 0.2500 0.2500 0.1088 0.0500 0.5000 Uiso . . . . . .
H99 H 0.2301 0.7220 -0.0271 0.0500 0.5000 Uiso D . . . . .
H33 H 0.3520 0.1282 -0.0655 0.0379 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 3_555 Y1 . O3 5_555 73.81(6) yes
O3 3_555 Y1 . O3 7_555 116.25(13) yes
O3 5_555 Y1 . O3 7_555 73.81(6) yes
O3 3_555 Y1 . O4 3_555 76.13(9) yes
O3 5_555 Y1 . O4 3_555 77.33(10) yes
O3 7_555 Y1 . O4 3_555 143.05(10) yes
O3 3_555 Y1 . O4 5_555 141.14(10) yes
O3 5_555 Y1 . O4 5_555 76.13(9) yes
O3 7_555 Y1 . O4 5_555 77.33(10) yes
O4 3_555 Y1 . O4 5_555 73.70(6) yes
O3 3_555 Y1 . O4 7_555 143.05(10) yes
O3 5_555 Y1 . O4 7_555 141.14(10) yes
O3 7_555 Y1 . O4 7_555 76.13(9) yes
O4 3_555 Y1 . O4 7_555 116.03(13) yes
O4 5_555 Y1 . O4 7_555 73.71(6) yes
O3 3_555 Y1 . O3 . 73.81(6) yes
O3 5_555 Y1 . O3 . 116.25(13) yes
O3 7_555 Y1 . O3 . 73.81(6) yes
O4 3_555 Y1 . O3 . 141.14(10) yes
O4 5_555 Y1 . O3 . 143.05(10) yes
O3 3_555 Y1 . O4 . 77.33(10) yes
O3 5_555 Y1 . O4 . 143.05(10) yes
O3 7_555 Y1 . O4 . 141.14(10) yes
O4 3_555 Y1 . O4 . 73.70(6) yes
O4 5_555 Y1 . O4 . 116.03(13) yes
O4 7_555 Y1 . O3 . 77.33(10) yes
O4 7_555 Y1 . O4 . 73.71(6) yes
O3 . Y1 . O4 . 76.13(9) yes
O10 3_555 Y2 . O4 3_555 77.37(10) yes
O10 3_555 Y2 . O2 . 64.73(11) yes
O4 3_555 Y2 . O2 . 65.79(11) yes
O10 3_555 Y2 . O4 . 130.69(11) yes
O4 3_555 Y2 . O4 . 77.75(13) yes
O2 . Y2 . O4 . 66.33(12) yes
O10 3_555 Y2 . O10 . 86.37(15) yes
O4 3_555 Y2 . O10 . 130.67(11) yes
O2 . Y2 . O10 . 65.13(11) yes
O4 . Y2 . O10 . 78.72(10) yes
O10 3_555 Y2 . O14 . 126.11(12) yes
O4 3_555 Y2 . O14 . 152.57(12) yes
O2 . Y2 . O14 . 133.57(11) yes
O4 . Y2 . O14 . 92.55(12) yes
O10 . Y2 . O14 . 70.55(13) yes
O10 3_555 Y2 . O17 . 73.79(12) yes
O4 3_555 Y2 . O17 . 101.85(13) yes
O2 . Y2 . O17 . 138.29(12) yes
O4 . Y2 . O17 . 153.36(12) yes
O10 . Y2 . O17 . 117.82(13) yes
O10 3_555 Y2 . O21 . 132.46(12) yes
O4 3_555 Y2 . O21 . 75.26(11) yes
O2 . Y2 . O21 . 132.14(15) yes
O4 . Y2 . O21 . 79.48(11) yes
O10 . Y2 . O21 . 140.33(12) yes
O14 . Y2 . O17 . 75.53(14) yes
O14 . Y2 . O21 . 77.77(13) yes
O17 . Y2 . O21 . 74.78(12) yes
O35 3_555 Y3 . O3 3_555 77.14(10) yes
O35 3_555 Y3 . O1 . 64.68(11) yes
O3 3_555 Y3 . O1 . 65.95(12) yes
O35 3_555 Y3 . O3 . 130.50(10) yes
O3 3_555 Y3 . O3 . 78.51(13) yes
O1 . Y3 . O3 . 66.13(12) yes
O35 3_555 Y3 . O24 . 136.03(12) yes
O3 3_555 Y3 . O24 . 78.09(11) yes
O1 . Y3 . O24 . 132.90(15) yes
O3 . Y3 . O24 . 78.07(11) yes
O35 3_555 Y3 . O28 . 73.72(12) yes
O3 3_555 Y3 . O28 . 97.97(12) yes
O1 . Y3 . O28 . 137.61(11) yes
O3 . Y3 . O28 . 152.42(12) yes
O24 . Y3 . O28 . 74.46(12) yes
O35 3_555 Y3 . O31 . 118.33(12) yes
O3 3_555 Y3 . O31 . 157.35(12) yes
O1 . Y3 . O31 . 134.29(12) yes
O3 . Y3 . O31 . 99.67(12) yes
O24 . Y3 . O31 . 79.46(12) yes
O35 3_555 Y3 . O35 . 86.93(14) yes
O3 3_555 Y3 . O35 . 129.97(10) yes
O1 . Y3 . O35 . 64.35(11) yes
O3 . Y3 . O35 . 76.89(10) yes
O24 . Y3 . O35 . 136.26(12) yes
O28 . Y3 . O31 . 73.06(13) yes
O28 . Y3 . O35 . 122.67(12) yes
O31 . Y3 . O35 . 70.20(11) yes
Y3 5_555 O1 . Y3 . 167.3(3) yes
Y3 5_555 O1 . Y3 3_555 89.30(3) yes
Y3 . O1 . Y3 3_555 89.30(3) yes
Y3 5_555 O1 . Y3 7_555 89.30(3) yes
Y3 . O1 . Y3 7_555 89.30(3) yes
Y3 3_555 O1 . Y3 7_555 167.3(3) yes
Y3 5_555 O1 . H12 . 96.4 no
Y3 . O1 . H12 . 96.4 no
Y3 3_555 O1 . H12 . 96.4 no
Y3 7_555 O1 . H12 . 96.4 no
Y2 7_555 O2 . Y2 3_555 168.5(3) yes
Y2 7_555 O2 . Y2 5_555 89.43(3) yes
Y2 3_555 O2 . Y2 5_555 89.43(3) yes
Y2 7_555 O2 . Y2 . 89.43(3) yes
Y2 3_555 O2 . Y2 . 89.43(3) yes
Y2 5_555 O2 . Y2 . 168.5(3) yes
Y2 7_555 O2 . H3 . 95.7 no
Y2 3_555 O2 . H3 . 95.7 no
Y2 5_555 O2 . H3 . 95.7 no
Y2 . O2 . H3 . 95.7 no
Y1 . O3 . Y3 7_555 103.00(11) yes
Y1 . O3 . Y3 . 103.41(11) yes
Y3 7_555 O3 . Y3 . 103.33(11) yes
Y1 . O3 . H33 . 138.6 no
Y3 7_555 O3 . H33 . 93.5 no
Y3 . O3 . H33 . 109.4 no
Y1 . O4 . Y2 7_555 102.93(11) yes
Y1 . O4 . Y2 . 104.16(11) yes
Y2 7_555 O4 . Y2 . 101.85(11) yes
Y1 . O4 . H8 . 107.1 no
Y2 7_555 O4 . H8 . 117.1 no
Y2 . O4 . H8 . 121.5 no
Y2 7_555 O10 . Y2 . 95.46(10) yes
Y2 7_555 O10 . C11 . 126.2(3) yes
Y2 . O10 . C11 . 130.4(3) yes
O10 . C11 . C12 . 124.3(5) yes
O10 . C11 . C15 . 114.8(5) yes
C12 . C11 . C15 . 120.9(5) yes
C11 . C12 . C13 . 124.2(5) yes
C11 . C12 . H121 . 118.8 no
C13 . C12 . H121 . 117.0 no
C12 . C13 . O14 . 122.8(5) yes
C12 . C13 . C16 . 119.6(6) yes
O14 . C13 . C16 . 117.5(6) yes
C13 . O14 . Y2 . 136.4(4) yes
C11 . C15 . H151 . 110.4 no
C11 . C15 . H152 . 111.6 no
H151 . C15 . H152 . 109.2 no
C11 . C15 . H153 . 110.6 no
H151 . C15 . H153 . 106.4 no
H152 . C15 . H153 . 108.5 no
C13 . C16 . H161 . 109.5 no
C13 . C16 . H162 . 110.0 no
H161 . C16 . H162 . 109.3 no
C13 . C16 . H163 . 109.8 no
H161 . C16 . H163 . 109.1 no
H162 . C16 . H163 . 109.1 no
Y2 . O17 . C18 . 133.7(3) yes
O17 . C18 . C19 . 125.7(5) yes
O17 . C18 . C22 . 114.1(5) yes
C19 . C18 . C22 . 120.1(5) yes
C18 . C19 . C20 . 124.7(5) yes
C18 . C19 . H191 . 118.1 no
C20 . C19 . H191 . 117.2 no
C19 . C20 . O21 . 124.4(5) yes
C19 . C20 . C23 . 120.0(5) yes
O21 . C20 . C23 . 115.6(4) yes
C20 . O21 . Y2 . 133.5(3) yes
C18 . C22 . H221 . 110.9 no
C18 . C22 . H222 . 107.8 no
H221 . C22 . H222 . 107.2 no
C18 . C22 . H223 . 111.0 no
H221 . C22 . H223 . 111.7 no
H222 . C22 . H223 . 108.1 no
C20 . C23 . H231 . 110.7 no
C20 . C23 . H232 . 110.9 no
H231 . C23 . H232 . 109.3 no
C20 . C23 . H233 . 109.9 no
H231 . C23 . H233 . 108.5 no
H232 . C23 . H233 . 107.6 no
Y3 . O24 . C25 . 133.6(3) yes
O24 . C25 . C26 . 124.1(5) yes
O24 . C25 . C29 . 117.0(5) yes
C26 . C25 . C29 . 118.9(4) yes
C25 . C26 . C27 . 125.5(5) yes
C25 . C26 . H261 . 116.8 no
C27 . C26 . H261 . 117.8 no
C26 . C27 . O28 . 124.1(5) yes
C26 . C27 . C30 . 118.2(5) yes
O28 . C27 . C30 . 117.7(5) yes
C27 . O28 . Y3 . 131.8(3) yes
C25 . C29 . H291 . 109.9 no
C25 . C29 . H292 . 110.7 no
H291 . C29 . H292 . 106.6 no
C25 . C29 . H293 . 111.8 no
H291 . C29 . H293 . 108.5 no
H292 . C29 . H293 . 109.2 no
C27 . C30 . H301 . 110.5 no
C27 . C30 . H302 . 110.0 no
H301 . C30 . H302 . 107.7 no
C27 . C30 . H303 . 110.7 no
H301 . C30 . H303 . 108.6 no
H302 . C30 . H303 . 109.3 no
Y3 . O31 . C32 . 133.5(3) yes
O31 . C32 . C33 . 123.3(5) yes
O31 . C32 . C36 . 117.8(5) yes
C33 . C32 . C36 . 118.9(5) yes
C32 . C33 . C34 . 124.5(4) yes
C32 . C33 . H331 . 117.7 no
C34 . C33 . H331 . 117.8 no
C33 . C34 . O35 . 124.3(4) yes
C33 . C34 . C37 . 119.9(4) yes
O35 . C34 . C37 . 115.7(4) yes
Y3 . O35 . Y3 7_555 95.99(10) yes
Y3 . O35 . C34 . 130.0(3) yes
Y3 7_555 O35 . C34 . 129.0(3) yes
C32 . C36 . H361 . 110.2 no
C32 . C36 . H362 . 110.1 no
H361 . C36 . H362 . 108.3 no
C32 . C36 . H363 . 110.2 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 108.4 no
C34 . C37 . H371 . 109.6 no
C34 . C37 . H372 . 110.9 no
H371 . C37 . H372 . 107.7 no
C34 . C37 . H373 . 110.8 no
H371 . C37 . H373 . 107.9 no
H372 . C37 . H373 . 109.7 no
H99 4_566 O40 . H99 5_655 121.4 no
H99 4_566 O40 . H99 8_646 87.6 no
H99 5_655 O40 . H99 8_646 121.4 no
H99 4_566 O40 . H99 . 121.4 no
H99 5_655 O40 . H99 . 87.6 no
H99 8_646 O40 . H99 . 121.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 . O3 3_555 2.424(3) yes
Y1 . O3 5_555 2.424(3) yes
Y1 . O3 7_555 2.424(3) yes
Y1 . O4 3_555 2.410(3) yes
Y1 . O4 5_555 2.410(3) yes
Y1 . O4 7_555 2.410(3) yes
Y1 . O3 . 2.424(3) yes
Y1 . O4 . 2.410(3) yes
Y2 . O10 3_555 2.430(3) yes
Y2 . O4 3_555 2.323(3) yes
Y2 . O2 . 2.5410(7) yes
Y2 . O4 . 2.283(3) yes
Y2 . O10 . 2.402(3) yes
Y2 . O14 . 2.325(4) yes
Y2 . O17 . 2.267(3) yes
Y2 . O21 . 2.321(3) yes
Y3 . O35 3_555 2.416(3) yes
Y3 . O3 3_555 2.307(3) yes
Y3 . O1 . 2.5673(8) yes
Y3 . O3 . 2.293(3) yes
Y3 . O24 . 2.316(3) yes
Y3 . O28 . 2.300(3) yes
Y3 . O31 . 2.315(3) yes
Y3 . O35 . 2.441(3) yes
O1 . H12 . 0.873 no
O2 . H3 . 0.956 no
O3 . H33 . 1.005 no
O4 . H8 . 0.886 no
O10 . C11 . 1.309(6) yes
C11 . C12 . 1.357(8) yes
C11 . C15 . 1.509(8) yes
C12 . C13 . 1.428(9) yes
C12 . H121 . 1.028 no
C13 . O14 . 1.252(7) yes
C13 . C16 . 1.503(9) yes
C15 . H151 . 1.015 no
C15 . H152 . 0.988 no
C15 . H153 . 1.025 no
C16 . H161 . 1.001 no
C16 . H162 . 1.001 no
C16 . H163 . 1.004 no
O17 . C18 . 1.267(6) yes
C18 . C19 . 1.382(8) yes
C18 . C22 . 1.534(8) yes
C19 . C20 . 1.387(7) yes
C19 . H191 . 1.025 no
C20 . O21 . 1.278(6) yes
C20 . C23 . 1.505(7) yes
C22 . H221 . 0.993 no
C22 . H222 . 1.036 no
C22 . H223 . 0.981 no
C23 . H231 . 0.996 no
C23 . H232 . 1.007 no
C23 . H233 . 1.017 no
O24 . C25 . 1.268(6) yes
C25 . C26 . 1.397(7) yes
C25 . C29 . 1.491(7) yes
C26 . C27 . 1.392(8) yes
C26 . H261 . 1.025 no
C27 . O28 . 1.279(6) yes
C27 . C30 . 1.497(8) yes
C29 . H291 . 1.023 no
C29 . H292 . 1.014 no
C29 . H293 . 0.989 no
C30 . H301 . 1.015 no
C30 . H302 . 1.007 no
C30 . H303 . 0.995 no
O31 . C32 . 1.254(6) yes
C32 . C33 . 1.407(8) yes
C32 . C36 . 1.505(8) yes
C33 . C34 . 1.370(7) yes
C33 . H331 . 1.018 no
C34 . O35 . 1.303(5) yes
C34 . C37 . 1.492(7) yes
C36 . H361 . 1.000 no
C36 . H362 . 1.014 no
C36 . H363 . 0.999 no
C37 . H371 . 1.022 no
C37 . H372 . 1.000 no
C37 . H373 . 0.997 no
O40 . H99 4_566 0.791 no
O40 . H99 5_655 0.791 no
O40 . H99 8_646 0.791 no
O40 . H99 . 0.791 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O4 . H8 . O24 . 167.9 0.886 1.951 2.823 yes
O3 . H33 . O21 7_555 120.5 1.005 2.171 2.818 yes
