#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/21/8102125.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_8102125
loop_
_publ_author_name
'Cai, Wen-Xuan'
_publ_section_title
;
Crystal structure of bis((pentaaqua)(4-nitrobenzoato-\kO)bis
(4-nitrobenzoato-\kO,O')tris(μ-4-nitrobenzoato-\kO,
O')-diyttrium(III)) dihydrate, Y₄(H₂O)₁₀(C₇H₄NO₄)₁₂ 
· 2H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              219
_journal_page_last               221
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C84 H68 N12 O58 Y4, 2H2 O'
_chemical_formula_structural     'Y4(C7H4NO4)12(H2O)10 &#x00B7; 2H2O'
_chemical_formula_sum            'C84 H72 N12 O60 Y4'
_chemical_formula_weight         2565.18
_chemical_name_systematic
; 
bis[(pentaqua)(4-nitrobenzonato-\kO)bis(4-nitrobenzonato-\kO,O')tris(μ₂-
4-nitrobenzoato-κ-O,O')diyttrium(III)] dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.08(3)
_cell_angle_beta                 106.88(3)
_cell_angle_gamma                103.06(3)
_cell_formula_units_Z            1
_cell_length_a                   13.618(3)
_cell_length_b                   14.038(3)
_cell_length_c                   14.664(3)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.438
_cell_measurement_theta_min      2.484
_cell_volume                     2584.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22972
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+1.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                8667
_reflns_number_total             11632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2008.cff
_cod_data_source_block           CAI-WX-ZKRIST2-2007
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2584.9(9)
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y -0.073894(18) -1.006143(16) -0.176741(16) 0.02927(7) Uani 1 2 i d . . .
Y2 Y -0.298465(18) -1.033510(17) -0.513562(17) 0.03238(7) Uani 1 2 i d . . .
C1 C -0.4391(4) -1.3421(3) -0.9637(3) 0.0786(13) Uani 1 2 i d . . .
C2 C -0.4926(3) -1.3179(3) -0.9022(3) 0.0783(12) Uani 1 2 i d . . .
H2A H -0.5660 -1.3409 -0.9187 0.094 Uiso 1 2 i calc R . .
C3 C -0.4337(3) -1.2588(2) -0.8159(2) 0.0598(8) Uani 1 2 i d . . .
H3A H -0.4677 -1.2416 -0.7730 0.072 Uiso 1 2 i calc R . .
C4 C -0.3241(3) -1.2245(2) -0.7921(2) 0.0479(7) Uani 1 2 i d . . .
C5 C -0.2729(3) -1.2528(2) -0.8542(2) 0.0632(9) Uani 1 2 i d . . .
H5A H -0.1993 -1.2319 -0.8378 0.076 Uiso 1 2 i calc R . .
C6 C -0.3318(4) -1.3124(3) -0.9410(3) 0.0798(12) Uani 1 2 i d . . .
H6A H -0.2982 -1.3319 -0.9833 0.096 Uiso 1 2 i calc R . .
C7 C -0.2618(2) -1.1568(2) -0.7001(2) 0.0466(7) Uani 1 2 i d . . .
C8 C -0.5795(2) -1.0691(3) -0.1196(2) 0.0532(8) Uani 1 2 i d . . .
C9 C -0.5229(3) -1.1347(3) -0.0839(3) 0.0630(9) Uani 1 2 i d . . .
H9A H -0.5503 -1.1848 -0.0529 0.076 Uiso 1 2 i calc R . .
C10 C -0.4238(2) -1.1246(2) -0.0951(2) 0.0557(8) Uani 1 2 i d . . .
H10A H -0.3838 -1.1682 -0.0713 0.067 Uiso 1 2 i calc R . .
C11 C -0.3842(2) -1.0504(2) -0.14111(19) 0.0389(6) Uani 1 2 i d . . .
C12 C -0.4439(2) -0.9865(2) -0.1767(2) 0.0504(7) Uani 1 2 i d . . .
H12A H -0.4172 -0.9365 -0.2081 0.061 Uiso 1 2 i calc R . .
C13 C -0.5431(3) -0.9956(3) -0.1665(2) 0.0585(8) Uani 1 2 i d . . .
H13A H -0.5839 -0.9528 -0.1909 0.070 Uiso 1 2 i calc R . .
C14 C -0.2768(2) -1.0390(2) -0.15320(19) 0.0395(6) Uani 1 2 i d . . .
C15 C -0.3569(2) -0.5920(2) -0.6878(2) 0.0479(7) Uani 1 2 i d . . .
C16 C -0.4344(2) -0.6455(2) -0.6561(2) 0.0502(7) Uani 1 2 i d . . .
H16A H -0.4891 -0.6194 -0.6490 0.060 Uiso 1 2 i calc R . .
C17 C -0.4299(2) -0.7389(2) -0.6349(2) 0.0478(7) Uani 1 2 i d . . .
H17A H -0.4818 -0.7761 -0.6130 0.057 Uiso 1 2 i calc R . .
C18 C -0.3481(2) -0.77754(19) -0.64605(19) 0.0413(6) Uani 1 2 i d . . .
C19 C -0.2747(2) -0.7240(2) -0.6842(2) 0.0507(7) Uani 1 2 i d . . .
H19A H -0.2222 -0.7511 -0.6954 0.061 Uiso 1 2 i calc R . .
C20 C -0.2793(3) -0.6305(2) -0.7056(2) 0.0538(8) Uani 1 2 i d . . .
H20A H -0.2305 -0.5944 -0.7316 0.065 Uiso 1 2 i calc R . .
C21 C -0.3340(2) -0.8721(2) -0.60998(19) 0.0413(6) Uani 1 2 i d . . .
C22 C -0.1157(3) -0.5738(2) 0.0379(2) 0.0637(9) Uani 1 2 i d . . .
C23 C -0.1355(4) -0.6279(3) -0.0487(3) 0.0795(12) Uani 1 2 i d . . .
H23A H -0.1673 -0.6058 -0.1055 0.095 Uiso 1 2 i calc R . .
C24 C -0.1075(3) -0.7166(2) -0.0511(2) 0.0677(10) Uani 1 2 i d . . .
H24A H -0.1200 -0.7544 -0.1100 0.081 Uiso 1 2 i calc R . .
C25 C -0.0615(2) -0.74907(19) 0.0327(2) 0.0410(6) Uani 1 2 i d . . .
C26 C -0.0428(3) -0.6925(2) 0.1199(2) 0.0603(9) Uani 1 2 i d . . .
H26A H -0.0115 -0.7143 0.1770 0.072 Uiso 1 2 i calc R . .
C27 C -0.0703(3) -0.6038(3) 0.1228(3) 0.0720(11) Uani 1 2 i d . . .
H27A H -0.0580 -0.5654 0.1813 0.086 Uiso 1 2 i calc R . .
C28 C -0.0325(2) -0.84592(19) 0.0313(2) 0.0383(6) Uani 1 2 i d . . .
C29 C -0.3406(2) -1.4955(2) -0.3365(2) 0.0483(7) Uani 1 2 i d . . .
C30 C -0.2845(3) -1.4290(2) -0.2539(2) 0.0599(9) Uani 1 2 i d . . .
H30A H -0.2687 -1.4499 -0.1938 0.072 Uiso 1 2 i calc R . .
C31 C -0.2524(3) -1.3306(2) -0.2629(2) 0.0534(8) Uani 1 2 i d . . .
H31A H -0.2140 -1.2844 -0.2083 0.064 Uiso 1 2 i calc R . .
C32 C -0.2770(2) -1.30032(18) -0.35247(19) 0.0363(6) Uani 1 2 i d . . .
C33 C -0.3337(2) -1.36885(19) -0.4341(2) 0.0448(7) Uani 1 2 i d . . .
H33A H -0.3508 -1.3483 -0.4943 0.054 Uiso 1 2 i calc R . .
C34 C -0.3650(2) -1.4676(2) -0.4261(2) 0.0512(7) Uani 1 2 i d . . .
H34A H -0.4019 -1.5144 -0.4806 0.061 Uiso 1 2 i calc R . .
C35 C -0.2450(2) -1.19290(18) -0.36250(19) 0.0378(6) Uani 1 2 i d . . .
C36 C -0.0786(3) -0.5623(2) -0.4000(2) 0.0523(8) Uani 1 2 i d . . .
C37 C 0.0091(3) -0.5908(2) -0.3491(3) 0.0658(10) Uani 1 2 i d . . .
H37A H 0.0765 -0.5475 -0.3310 0.079 Uiso 1 2 i calc R . .
C38 C -0.0049(2) -0.6853(2) -0.3253(2) 0.0561(8) Uani 1 2 i d . . .
H38A H 0.0534 -0.7061 -0.2906 0.067 Uiso 1 2 i calc R . .
C39 C -0.1049(2) -0.74859(19) -0.35307(18) 0.0394(6) Uani 1 2 i d . . .
C40 C -0.1917(2) -0.7177(2) -0.4052(2) 0.0498(7) Uani 1 2 i d . . .
H40A H -0.2591 -0.7610 -0.4242 0.060 Uiso 1 2 i calc R . .
C41 C -0.1790(2) -0.6237(2) -0.4290(2) 0.0545(8) Uani 1 2 i d . . .
H41A H -0.2369 -0.6026 -0.4638 0.065 Uiso 1 2 i calc R . .
C42 C -0.1205(2) -0.85209(19) -0.32910(19) 0.0394(6) Uani 1 2 i d . . .
N1 N -0.5042(6) -1.4020(3) -1.0583(3) 0.1146(18) Uani 1 2 i d . . .
N2 N -0.6840(2) -1.0760(3) -0.1067(3) 0.0818(10) Uani 1 2 i d . . .
N3 N -0.3537(3) -0.48728(19) -0.6977(2) 0.0602(7) Uani 1 2 i d . . .
N4 N -0.1436(3) -0.4778(2) 0.0413(3) 0.0882(11) Uani 1 2 i d . . .
N5 N -0.3761(2) -1.6009(2) -0.3283(2) 0.0640(8) Uani 1 2 i d . . .
N6 N -0.0656(3) -0.4617(2) -0.4243(2) 0.0727(9) Uani 1 2 i d . . .
O1W O 0.02408(17) -1.02405(16) -0.28444(16) 0.0636(6) Uani 1 2 i d . . .
H1WA H 0.0619 -0.9677 -0.2868 0.076 Uiso 1 2 i d R . .
H1WB H 0.0412 -1.0721 -0.3088 0.076 Uiso 1 2 i d R . .
O1 O -0.4589(5) -1.4223(3) -1.1131(3) 0.174(2) Uani 1 2 i d . . .
OW1 O 0.0397(3) -1.1754(2) -0.3930(3) 0.1456(18) Uani 1 2 i d . . .
HW1A H 0.0090 -1.2361 -0.4154 0.175 Uiso 1 2 i d R . .
HW1B H 0.0893 -1.1661 -0.4187 0.175 Uiso 1 2 i d R . .
O2W O 0.11261(14) -0.93320(15) -0.09506(14) 0.0491(5) Uani 1 2 i d . . .
H2WA H 0.1258 -0.9351 -0.0350 0.059 Uiso 1 2 i d R . .
H2WB H 0.1549 -0.9613 -0.1122 0.059 Uiso 1 2 i d R . .
O2 O -0.5975(5) -1.4264(4) -1.0778(3) 0.168(2) Uani 1 2 i d . . .
O3W O -0.48172(15) -1.12994(14) -0.57738(15) 0.0513(5) Uani 1 2 i d . . .
H3WA H -0.4845 -1.1908 -0.5754 0.062 Uiso 1 2 i d R . .
H3WB H -0.5396 -1.1190 -0.5741 0.062 Uiso 1 2 i d R . .
O3 O -0.7324(2) -1.0172(3) -0.1399(3) 0.1227(13) Uani 1 2 i d . . .
O4W O -0.38716(15) -1.00674(14) -0.39564(13) 0.0466(5) Uani 1 2 i d . . .
H4WA H -0.4529 -1.0358 -0.4190 0.056 Uiso 1 2 i d R . .
H4WB H -0.3566 -1.0069 -0.3362 0.056 Uiso 1 2 i d R . .
O4 O -0.7152(3) -1.1382(3) -0.0627(3) 0.1368(15) Uani 1 2 i d . . .
O5W O -0.12343(16) -1.03504(18) -0.50117(16) 0.0656(6) Uani 1 2 i d . . .
H5WA H -0.1223 -1.0647 -0.5533 0.079 Uiso 1 2 i d R . .
H5WB H -0.0771 -1.0490 -0.4549 0.079 Uiso 1 2 i d R . .
O5 O -0.4221(2) -0.45370(18) -0.6797(2) 0.0778(7) Uani 1 2 i d . . .
O6 O -0.2799(2) -0.43989(18) -0.7206(2) 0.0872(9) Uani 1 2 i d . . .
O7 O -0.1298(3) -0.4326(2) 0.1180(2) 0.1320(15) Uani 1 2 i d . . .
O8 O -0.1805(4) -0.4495(3) -0.0321(2) 0.1507(19) Uani 1 2 i d . . .
O9 O -0.3484(2) -1.62732(19) -0.2498(2) 0.0967(10) Uani 1 2 i d . . .
O10 O -0.4318(2) -1.65756(16) -0.4018(2) 0.0807(8) Uani 1 2 i d . . .
O11 O 0.0199(3) -0.4023(2) -0.3877(3) 0.1202(13) Uani 1 2 i d . . .
O12 O -0.1399(3) -0.4422(2) -0.4830(3) 0.1055(11) Uani 1 2 i d . . .
O13 O -0.19353(16) -0.91775(14) -0.38807(15) 0.0554(5) Uani 1 2 i d . . .
O14 O -0.06092(15) -0.86578(14) -0.25123(14) 0.0473(5) Uani 1 2 i d . . .
O15 O -0.29150(18) -1.16858(14) -0.44076(15) 0.0564(6) Uani 1 2 i d . . .
O16 O -0.17660(16) -1.13535(14) -0.29436(15) 0.0554(5) Uani 1 2 i d . . .
O17 O -0.16284(18) -1.13311(18) -0.67616(18) 0.0684(6) Uani 1 2 i d . . .
O18 O -0.31477(15) -1.12696(15) -0.65162(14) 0.0499(5) Uani 1 2 i d . . .
O19 O 0.01649(16) -0.86707(14) 0.11037(15) 0.0530(5) Uani 1 2 i d . . .
O20 O -0.05754(17) -0.89909(14) -0.04748(15) 0.0529(5) Uani 1 2 i d . . .
O21 O -0.25318(17) -0.90083(14) -0.60827(15) 0.0515(5) Uani 1 2 i d . . .
O22 O -0.40268(15) -0.92047(14) -0.57596(14) 0.0480(5) Uani 1 2 i d . . .
O23 O -0.25245(14) -0.98330(15) -0.21218(14) 0.0461(5) Uani 1 2 i d . . .
O24 O -0.21388(14) -1.08424(14) -0.10706(14) 0.0458(5) Uani 1 2 i d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O20 Y1 O19 103.40(8) . 2_535 ?
O20 Y1 O16 149.09(8) . . ?
O19 Y1 O16 79.93(8) 2_535 . ?
O20 Y1 O14 83.47(8) . . ?
O19 Y1 O14 155.42(8) 2_535 . ?
O16 Y1 O14 106.40(8) . . ?
O20 Y1 O1W 137.26(8) . . ?
O19 Y1 O1W 86.46(8) 2_535 . ?
O16 Y1 O1W 73.18(8) . . ?
O14 Y1 O1W 73.26(8) . . ?
O20 Y1 O2W 71.60(8) . . ?
O19 Y1 O2W 76.70(8) 2_535 . ?
O16 Y1 O2W 137.59(8) . . ?
O14 Y1 O2W 83.41(7) . . ?
O1W Y1 O2W 70.53(8) . . ?
O20 Y1 O23 77.93(8) . . ?
O19 Y1 O23 126.57(8) 2_535 . ?
O16 Y1 O23 75.82(8) . . ?
O14 Y1 O23 77.78(7) . . ?
O1W Y1 O23 128.77(8) . . ?
O2W Y1 O23 145.71(7) . . ?
O20 Y1 O24 73.62(8) . . ?
O19 Y1 O24 75.76(7) 2_535 . ?
O16 Y1 O24 77.63(8) . . ?
O14 Y1 O24 128.59(7) . . ?
O1W Y1 O24 148.03(7) . . ?
O2W Y1 O24 128.44(7) . . ?
O23 Y1 O24 52.97(6) . . ?
O20 Y1 C14 73.30(8) . . ?
O19 Y1 C14 101.30(8) 2_535 . ?
O16 Y1 C14 75.91(8) . . ?
O14 Y1 C14 103.28(8) . . ?
O1W Y1 C14 146.23(8) . . ?
O2W Y1 C14 143.21(7) . . ?
O23 Y1 C14 26.68(7) . . ?
O24 Y1 C14 26.31(7) . . ?
O15 Y2 O13 98.78(8) . . ?
O15 Y2 O18 87.86(8) . . ?
O13 Y2 O18 147.89(8) . . ?
O15 Y2 O5W 81.65(9) . . ?
O13 Y2 O5W 73.81(9) . . ?
O18 Y2 O5W 76.18(8) . . ?
O15 Y2 O22 146.71(8) . . ?
O13 Y2 O22 90.93(8) . . ?
O18 Y2 O22 100.62(8) . . ?
O5W Y2 O22 131.61(7) . . ?
O15 Y2 O3W 78.71(8) . . ?
O13 Y2 O3W 139.16(8) . . ?
O18 Y2 O3W 72.92(8) . . ?
O5W Y2 O3W 143.73(8) . . ?
O22 Y2 O3W 73.33(7) . . ?
O15 Y2 O4W 79.20(8) . . ?
O13 Y2 O4W 67.81(7) . . ?
O18 Y2 O4W 144.08(7) . . ?
O5W Y2 O4W 133.42(7) . . ?
O22 Y2 O4W 75.19(7) . . ?
O3W Y2 O4W 71.75(7) . . ?
O15 Y2 O21 159.55(8) . . ?
O13 Y2 O21 82.91(8) . . ?
O18 Y2 O21 80.53(8) . . ?
O5W Y2 O21 79.27(8) . . ?
O22 Y2 O21 53.02(7) . . ?
O3W Y2 O21 113.28(7) . . ?
O4W Y2 O21 119.67(7) . . ?
O15 Y2 C21 173.07(8) . . ?
O13 Y2 C21 85.05(8) . . ?
O18 Y2 C21 91.93(8) . . ?
O5W Y2 C21 105.04(9) . . ?
O22 Y2 C21 26.77(7) . . ?
O3W Y2 C21 94.60(8) . . ?
O4W Y2 C21 97.07(8) . . ?
O21 Y2 C21 26.33(7) . . ?
C6 C1 C2 122.8(4) . . ?
C6 C1 N1 120.1(5) . . ?
C2 C1 N1 117.1(5) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C7 120.0(3) . . ?
C3 C4 C7 120.1(3) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
O17 C7 O18 124.3(3) . . ?
O17 C7 C4 119.3(3) . . ?
O18 C7 C4 116.4(3) . . ?
C13 C8 C9 122.9(3) . . ?
C13 C8 N2 117.4(3) . . ?
C9 C8 N2 119.7(3) . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9A 120.9 . . ?
C10 C9 H9A 120.9 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 C14 120.6(2) . . ?
C12 C11 C14 119.8(2) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C8 C13 C12 118.1(3) . . ?
C8 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
O24 C14 O23 121.3(2) . . ?
O24 C14 C11 120.5(2) . . ?
O23 C14 C11 118.2(2) . . ?
O24 C14 Y1 62.06(14) . . ?
O23 C14 Y1 59.35(13) . . ?
C11 C14 Y1 176.80(19) . . ?
C16 C15 C20 122.2(3) . . ?
C16 C15 N3 118.5(3) . . ?
C20 C15 N3 119.2(3) . . ?
C15 C16 C17 118.8(3) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 C21 120.1(3) . . ?
C17 C18 C21 120.3(2) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C15 C20 C19 118.8(3) . . ?
C15 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
O21 C21 O22 120.1(3) . . ?
O21 C21 C18 120.7(2) . . ?
O22 C21 C18 119.1(3) . . ?
O21 C21 Y2 61.47(14) . . ?
O22 C21 Y2 58.87(14) . . ?
C18 C21 Y2 171.18(19) . . ?
C23 C22 C27 122.5(3) . . ?
C23 C22 N4 119.2(3) . . ?
C27 C22 N4 118.3(3) . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 C28 121.0(3) . . ?
C26 C25 C28 119.5(3) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C22 C27 C26 118.5(3) . . ?
C22 C27 H27A 120.8 . . ?
C26 C27 H27A 120.8 . . ?
O20 C28 O19 124.5(3) . . ?
O20 C28 C25 118.3(2) . . ?
O19 C28 C25 117.2(2) . . ?
C34 C29 C30 122.6(3) . . ?
C34 C29 N5 118.4(3) . . ?
C30 C29 N5 119.0(3) . . ?
C29 C30 C31 118.2(3) . . ?
C29 C30 H30A 120.9 . . ?
C31 C30 H30A 120.9 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 C35 120.7(2) . . ?
C33 C32 C35 119.3(2) . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C29 C34 C33 118.7(3) . . ?
C29 C34 H34A 120.7 . . ?
C33 C34 H34A 120.7 . . ?
O16 C35 O15 124.8(2) . . ?
O16 C35 C32 118.9(2) . . ?
O15 C35 C32 116.4(2) . . ?
C41 C36 C37 122.9(3) . . ?
C41 C36 N6 117.8(3) . . ?
C37 C36 N6 119.3(3) . . ?
C36 C37 C38 118.5(3) . . ?
C36 C37 H37A 120.7 . . ?
C38 C37 H37A 120.7 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 C42 120.3(3) . . ?
C40 C39 C42 119.7(2) . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C36 C41 C40 118.0(3) . . ?
C36 C41 H41A 121.0 . . ?
C40 C41 H41A 121.0 . . ?
O13 C42 O14 125.0(3) . . ?
O13 C42 C39 117.2(2) . . ?
O14 C42 C39 117.8(2) . . ?
O2 N1 O1 122.5(5) . . ?
O2 N1 C1 119.6(6) . . ?
O1 N1 C1 117.9(6) . . ?
O4 N2 O3 124.0(4) . . ?
O4 N2 C8 118.0(4) . . ?
O3 N2 C8 117.9(4) . . ?
O5 N3 O6 124.7(3) . . ?
O5 N3 C15 118.3(3) . . ?
O6 N3 C15 116.9(3) . . ?
O8 N4 O7 122.4(3) . . ?
O8 N4 C22 119.0(3) . . ?
O7 N4 C22 118.6(3) . . ?
O9 N5 O10 123.4(3) . . ?
O9 N5 C29 118.8(3) . . ?
O10 N5 C29 117.8(3) . . ?
O11 N6 O12 122.9(3) . . ?
O11 N6 C36 118.4(3) . . ?
O12 N6 C36 118.7(3) . . ?
Y1 O1W H1WA 109.5 . . ?
Y1 O1W H1WB 134.8 . . ?
H1WA O1W H1WB 113.6 . . ?
HW1A OW1 HW1B 100.2 . . ?
Y1 O2W H2WA 109.5 . . ?
Y1 O2W H2WB 115.7 . . ?
H2WA O2W H2WB 105.8 . . ?
Y2 O3W H3WA 109.5 . . ?
Y2 O3W H3WB 132.6 . . ?
H3WA O3W H3WB 109.6 . . ?
Y2 O4W H4WA 109.5 . . ?
Y2 O4W H4WB 120.2 . . ?
H4WA O4W H4WB 118.1 . . ?
Y2 O5W H5WA 109.5 . . ?
Y2 O5W H5WB 128.5 . . ?
H5WA O5W H5WB 107.8 . . ?
C42 O13 Y2 166.77(19) . . ?
C42 O14 Y1 128.76(17) . . ?
C35 O15 Y2 140.28(18) . . ?
C35 O16 Y1 167.4(2) . . ?
C7 O18 Y2 142.89(19) . . ?
C28 O19 Y1 141.17(18) . 2_535 ?
C28 O20 Y1 168.52(19) . . ?
C21 O21 Y2 92.20(16) . . ?
C21 O22 Y2 94.36(17) . . ?
C14 O23 Y1 93.96(15) . . ?
C14 O24 Y1 91.63(16) . . ?
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
Y1 O20 2.258(2) . ?
Y1 O19 2.272(2) 2_535 ?
Y1 O16 2.286(2) . ?
Y1 O14 2.317(2) . ?
Y1 O1W 2.378(2) . ?
Y1 O2W 2.412(2) . ?
Y1 O23 2.4348(19) . ?
Y1 O24 2.495(2) . ?
Y1 C14 2.823(3) . ?
Y2 O15 2.248(2) . ?
Y2 O13 2.251(2) . ?
Y2 O18 2.258(2) . ?
Y2 O5W 2.343(2) . ?
Y2 O22 2.417(2) . ?
Y2 O3W 2.423(2) . ?
Y2 O4W 2.432(2) . ?
Y2 O21 2.475(2) . ?
Y2 C21 2.815(3) . ?
C1 C6 1.358(6) . ?
C1 C2 1.381(6) . ?
C1 N1 1.484(5) . ?
C2 C3 1.377(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C7 1.494(4) . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O17 1.247(4) . ?
C7 O18 1.263(3) . ?
C8 C13 1.360(5) . ?
C8 C9 1.369(5) . ?
C8 N2 1.473(4) . ?
C9 C10 1.383(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.375(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(4) . ?
C11 C14 1.497(4) . ?
C12 C13 1.381(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 O24 1.252(3) . ?
C14 O23 1.271(3) . ?
C15 C16 1.367(4) . ?
C15 C20 1.369(4) . ?
C15 N3 1.479(4) . ?
C16 C17 1.380(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.386(4) . ?
C18 C21 1.495(4) . ?
C19 C20 1.381(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 O21 1.250(3) . ?
C21 O22 1.271(3) . ?
C22 C23 1.355(5) . ?
C22 C27 1.362(5) . ?
C22 N4 1.481(4) . ?
C23 C24 1.383(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.368(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.380(4) . ?
C25 C28 1.499(4) . ?
C26 C27 1.380(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 O20 1.242(3) . ?
C28 O19 1.252(3) . ?
C29 C34 1.367(4) . ?
C29 C30 1.378(4) . ?
C29 N5 1.474(4) . ?
C30 C31 1.380(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.380(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.385(4) . ?
C32 C35 1.502(3) . ?
C33 C34 1.380(4) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 O16 1.234(3) . ?
C35 O15 1.252(3) . ?
C36 C41 1.368(4) . ?
C36 C37 1.373(4) . ?
C36 N6 1.466(4) . ?
C37 C38 1.380(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.375(4) . ?
C38 H38A 0.9300 . ?
C39 C40 1.387(4) . ?
C39 C42 1.502(4) . ?
C40 C41 1.375(4) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 O13 1.249(3) . ?
C42 O14 1.250(3) . ?
N1 O2 1.180(7) . ?
N1 O1 1.201(7) . ?
N2 O4 1.196(5) . ?
N2 O3 1.211(5) . ?
N3 O5 1.217(4) . ?
N3 O6 1.221(4) . ?
N4 O8 1.186(4) . ?
N4 O7 1.194(4) . ?
N5 O9 1.215(4) . ?
N5 O10 1.225(4) . ?
N6 O11 1.214(4) . ?
N6 O12 1.221(4) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
OW1 HW1A 0.8530 . ?
OW1 HW1B 0.8536 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O19 Y1 2.272(2) 2_535 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O17 0.85 1.96 2.775(3) 159.8 2_534
O1W H1WB OW1 0.85 1.83 2.649(4) 161.4 .
OW1 HW1A O11 0.85 2.43 3.144(4) 142.1 1_545
OW1 HW1B O21 0.85 2.12 2.855(4) 143.6 2_534
O2W H2WA O24 0.85 2.04 2.849(3) 158.1 2_535
O2W H2WB O3 0.85 2.00 2.846(4) 173.5 1_655
O3W H3WA O10 0.85 2.13 2.907(3) 152.6 2_424
O3W H3WB O4W 0.85 2.23 2.876(3) 133.2 2_434
O3W H3WB O22 0.85 2.61 3.220(3) 130.0 2_434
O4W H4WA O22 0.85 1.90 2.708(3) 158.1 2_434
O4W H4WB O23 0.85 1.91 2.729(3) 162.5 .
O5W H5WA O17 0.85 1.85 2.670(3) 162.9 .
O5W H5WB O1W 0.85 2.44 3.200(3) 150.2 .
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
C6 C1 C2 C3 2.0(6) . . . . ?
N1 C1 C2 C3 -177.3(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
C2 C3 C4 C7 177.3(3) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
C7 C4 C5 C6 -177.5(3) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
N1 C1 C6 C5 177.1(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C5 C4 C7 O17 -6.2(4) . . . . ?
C3 C4 C7 O17 174.2(3) . . . . ?
C5 C4 C7 O18 173.6(3) . . . . ?
C3 C4 C7 O18 -6.0(4) . . . . ?
C13 C8 C9 C10 0.9(5) . . . . ?
N2 C8 C9 C10 -178.3(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C9 C10 C11 C14 179.9(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C14 C11 C12 C13 180.0(3) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
N2 C8 C13 C12 178.2(3) . . . . ?
C11 C12 C13 C8 0.5(5) . . . . ?
C10 C11 C14 O24 -13.1(4) . . . . ?
C12 C11 C14 O24 167.2(3) . . . . ?
C10 C11 C14 O23 166.0(3) . . . . ?
C12 C11 C14 O23 -13.7(4) . . . . ?
O20 Y1 C14 O24 -86.70(16) . . . . ?
O19 Y1 C14 O24 14.07(17) 2_535 . . . ?
O16 Y1 C14 O24 90.54(16) . . . . ?
O14 Y1 C14 O24 -165.58(15) . . . . ?
O1W Y1 C14 O24 114.76(18) . . . . ?
O2W Y1 C14 O24 -68.8(2) . . . . ?
O23 Y1 C14 O24 176.9(3) . . . . ?
O20 Y1 C14 O23 96.37(17) . . . . ?
O19 Y1 C14 O23 -162.86(16) 2_535 . . . ?
O16 Y1 C14 O23 -86.39(17) . . . . ?
O14 Y1 C14 O23 17.49(17) . . . . ?
O1W Y1 C14 O23 -62.2(2) . . . . ?
O2W Y1 C14 O23 114.30(17) . . . . ?
O24 Y1 C14 O23 -176.9(3) . . . . ?
C20 C15 C16 C17 4.6(5) . . . . ?
N3 C15 C16 C17 -171.7(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 -3.9(4) . . . . ?
C16 C17 C18 C21 171.2(3) . . . . ?
C17 C18 C19 C20 3.8(4) . . . . ?
C21 C18 C19 C20 -171.3(3) . . . . ?
C16 C15 C20 C19 -4.7(5) . . . . ?
N3 C15 C20 C19 171.6(3) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C19 C18 C21 O21 4.4(4) . . . . ?
C17 C18 C21 O21 -170.7(3) . . . . ?
C19 C18 C21 O22 -179.4(3) . . . . ?
C17 C18 C21 O22 5.5(4) . . . . ?
O13 Y2 C21 O21 84.02(17) . . . . ?
O18 Y2 C21 O21 -63.95(17) . . . . ?
O5W Y2 C21 O21 12.26(18) . . . . ?
O22 Y2 C21 O21 -174.0(3) . . . . ?
O3W Y2 C21 O21 -136.97(16) . . . . ?
O4W Y2 C21 O21 150.89(16) . . . . ?
O13 Y2 C21 O22 -102.00(17) . . . . ?
O18 Y2 C21 O22 110.03(17) . . . . ?
O5W Y2 C21 O22 -173.76(16) . . . . ?
O3W Y2 C21 O22 37.01(16) . . . . ?
O4W Y2 C21 O22 -35.13(17) . . . . ?
O21 Y2 C21 O22 174.0(3) . . . . ?
C27 C22 C23 C24 -0.6(7) . . . . ?
N4 C22 C23 C24 178.9(4) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C23 C24 C25 C28 178.9(3) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C28 C25 C26 C27 -179.1(3) . . . . ?
C23 C22 C27 C26 0.4(7) . . . . ?
N4 C22 C27 C26 -179.1(4) . . . . ?
C25 C26 C27 C22 -0.1(6) . . . . ?
C24 C25 C28 O20 -4.6(4) . . . . ?
C26 C25 C28 O20 174.5(3) . . . . ?
C24 C25 C28 O19 174.7(3) . . . . ?
C26 C25 C28 O19 -6.1(4) . . . . ?
C34 C29 C30 C31 0.3(5) . . . . ?
N5 C29 C30 C31 -179.7(3) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C30 C31 C32 C35 178.3(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C35 C32 C33 C34 -179.1(3) . . . . ?
C30 C29 C34 C33 -1.1(5) . . . . ?
N5 C29 C34 C33 178.8(3) . . . . ?
C32 C33 C34 C29 1.3(5) . . . . ?
C31 C32 C35 O16 16.5(4) . . . . ?
C33 C32 C35 O16 -164.9(3) . . . . ?
C31 C32 C35 O15 -163.0(3) . . . . ?
C33 C32 C35 O15 15.6(4) . . . . ?
C41 C36 C37 C38 -0.7(6) . . . . ?
N6 C36 C37 C38 178.9(3) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C37 C38 C39 C42 178.9(3) . . . . ?
C38 C39 C40 C41 -0.5(5) . . . . ?
C42 C39 C40 C41 -179.1(3) . . . . ?
C37 C36 C41 C40 0.4(5) . . . . ?
N6 C36 C41 C40 -179.1(3) . . . . ?
C39 C40 C41 C36 0.1(5) . . . . ?
C38 C39 C42 O13 -147.0(3) . . . . ?
C40 C39 C42 O13 31.6(4) . . . . ?
C38 C39 C42 O14 34.3(4) . . . . ?
C40 C39 C42 O14 -147.1(3) . . . . ?
C6 C1 N1 O2 -179.0(5) . . . . ?
C2 C1 N1 O2 0.2(6) . . . . ?
C6 C1 N1 O1 -0.4(6) . . . . ?
C2 C1 N1 O1 178.8(4) . . . . ?
C13 C8 N2 O4 -177.5(4) . . . . ?
C9 C8 N2 O4 1.8(5) . . . . ?
C13 C8 N2 O3 1.3(5) . . . . ?
C9 C8 N2 O3 -179.4(4) . . . . ?
C16 C15 N3 O5 -2.0(4) . . . . ?
C20 C15 N3 O5 -178.5(3) . . . . ?
C16 C15 N3 O6 175.8(3) . . . . ?
C20 C15 N3 O6 -0.7(4) . . . . ?
C23 C22 N4 O8 -1.7(7) . . . . ?
C27 C22 N4 O8 177.9(5) . . . . ?
C23 C22 N4 O7 177.1(5) . . . . ?
C27 C22 N4 O7 -3.4(7) . . . . ?
C34 C29 N5 O9 174.8(3) . . . . ?
C30 C29 N5 O9 -5.2(5) . . . . ?
C34 C29 N5 O10 -4.7(5) . . . . ?
C30 C29 N5 O10 175.3(3) . . . . ?
C41 C36 N6 O11 169.8(4) . . . . ?
C37 C36 N6 O11 -9.8(5) . . . . ?
C41 C36 N6 O12 -12.9(5) . . . . ?
C37 C36 N6 O12 167.6(4) . . . . ?
O14 C42 O13 Y2 -104.0(9) . . . . ?
C39 C42 O13 Y2 77.4(9) . . . . ?
O15 Y2 O13 C42 107.6(9) . . . . ?
O18 Y2 O13 C42 7.5(10) . . . . ?
O5W Y2 O13 C42 29.0(9) . . . . ?
O22 Y2 O13 C42 -104.4(9) . . . . ?
O3W Y2 O13 C42 -169.6(8) . . . . ?
O4W Y2 O13 C42 -178.0(9) . . . . ?
O21 Y2 O13 C42 -51.9(9) . . . . ?
C21 Y2 O13 C42 -78.2(9) . . . . ?
O13 C42 O14 Y1 -8.8(4) . . . . ?
C39 C42 O14 Y1 169.83(17) . . . . ?
O20 Y1 O14 C42 -129.0(2) . . . . ?
O19 Y1 O14 C42 122.9(2) 2_535 . . . ?
O16 Y1 O14 C42 21.1(2) . . . . ?
O1W Y1 O14 C42 87.3(2) . . . . ?
O2W Y1 O14 C42 158.9(2) . . . . ?
O23 Y1 O14 C42 -50.0(2) . . . . ?
O24 Y1 O14 C42 -66.0(3) . . . . ?
C14 Y1 O14 C42 -57.9(2) . . . . ?
O16 C35 O15 Y2 -1.8(5) . . . . ?
C32 C35 O15 Y2 177.7(2) . . . . ?
O13 Y2 O15 C35 -6.4(3) . . . . ?
O18 Y2 O15 C35 142.0(3) . . . . ?
O5W Y2 O15 C35 65.7(3) . . . . ?
O22 Y2 O15 C35 -111.8(3) . . . . ?
O3W Y2 O15 C35 -145.0(3) . . . . ?
O4W Y2 O15 C35 -71.7(3) . . . . ?
O21 Y2 O15 C35 86.8(4) . . . . ?
O15 C35 O16 Y1 40.7(11) . . . . ?
C32 C35 O16 Y1 -138.7(8) . . . . ?
O20 Y1 O16 C35 57.5(10) . . . . ?
O19 Y1 O16 C35 156.8(9) 2_535 . . . ?
O14 Y1 O16 C35 -47.6(9) . . . . ?
O1W Y1 O16 C35 -113.9(9) . . . . ?
O2W Y1 O16 C35 -146.0(9) . . . . ?
O23 Y1 O16 C35 24.8(9) . . . . ?
O24 Y1 O16 C35 79.3(9) . . . . ?
C14 Y1 O16 C35 52.3(9) . . . . ?
O17 C7 O18 Y2 -1.7(5) . . . . ?
C4 C7 O18 Y2 178.5(2) . . . . ?
O15 Y2 O18 C7 -87.7(3) . . . . ?
O13 Y2 O18 C7 15.5(4) . . . . ?
O5W Y2 O18 C7 -5.8(3) . . . . ?
O22 Y2 O18 C7 124.7(3) . . . . ?
O3W Y2 O18 C7 -166.6(3) . . . . ?
O4W Y2 O18 C7 -155.9(3) . . . . ?
O21 Y2 O18 C7 75.4(3) . . . . ?
C21 Y2 O18 C7 99.2(3) . . . . ?
O20 C28 O19 Y1 -8.9(5) . . . 2_535 ?
C25 C28 O19 Y1 171.7(2) . . . 2_535 ?
O19 C28 O20 Y1 -28.9(12) . . . . ?
C25 C28 O20 Y1 150.4(9) . . . . ?
O19 Y1 O20 C28 35.5(10) 2_535 . . . ?
O16 Y1 O20 C28 128.3(10) . . . . ?
O14 Y1 O20 C28 -120.5(10) . . . . ?
O1W Y1 O20 C28 -63.9(10) . . . . ?
O2W Y1 O20 C28 -35.3(10) . . . . ?
O23 Y1 O20 C28 160.7(10) . . . . ?
O24 Y1 O20 C28 106.0(10) . . . . ?
C14 Y1 O20 C28 133.5(10) . . . . ?
O22 C21 O21 Y2 -6.0(3) . . . . ?
C18 C21 O21 Y2 170.2(2) . . . . ?
O15 Y2 O21 C21 170.7(2) . . . . ?
O13 Y2 O21 C21 -93.16(17) . . . . ?
O18 Y2 O21 C21 114.45(17) . . . . ?
O5W Y2 O21 C21 -167.96(18) . . . . ?
O22 Y2 O21 C21 3.39(15) . . . . ?
O3W Y2 O21 C21 47.77(18) . . . . ?
O4W Y2 O21 C21 -33.75(18) . . . . ?
O21 C21 O22 Y2 6.1(3) . . . . ?
C18 C21 O22 Y2 -170.1(2) . . . . ?
O15 Y2 O22 C21 -175.31(16) . . . . ?
O13 Y2 O22 C21 77.06(17) . . . . ?
O18 Y2 O22 C21 -72.81(17) . . . . ?
O5W Y2 O22 C21 8.1(2) . . . . ?
O3W Y2 O22 C21 -141.22(17) . . . . ?
O4W Y2 O22 C21 143.80(17) . . . . ?
O21 Y2 O22 C21 -3.34(15) . . . . ?
O24 C14 O23 Y1 -3.2(3) . . . . ?
C11 C14 O23 Y1 177.7(2) . . . . ?
O20 Y1 O23 C14 -76.76(17) . . . . ?
O19 Y1 O23 C14 21.09(19) 2_535 . . . ?
O16 Y1 O23 C14 86.76(17) . . . . ?
O14 Y1 O23 C14 -162.59(17) . . . . ?
O1W Y1 O23 C14 140.91(16) . . . . ?
O2W Y1 O23 C14 -104.32(18) . . . . ?
O24 Y1 O23 C14 1.70(15) . . . . ?
O23 C14 O24 Y1 3.1(3) . . . . ?
C11 C14 O24 Y1 -177.8(2) . . . . ?
O20 Y1 O24 C14 85.34(17) . . . . ?
O19 Y1 O24 C14 -165.76(17) 2_535 . . . ?
O16 Y1 O24 C14 -83.17(17) . . . . ?
O14 Y1 O24 C14 18.07(19) . . . . ?
O1W Y1 O24 C14 -107.6(2) . . . . ?
O2W Y1 O24 C14 134.54(16) . . . . ?
O23 Y1 O24 C14 -1.72(15) . . . . ?
