#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/36/2013601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013601
loop_
_publ_author_name
'Atria, Ana María'
'Muñoz, Juan Carlos'
'Soto, Andrés'
'Garland, María Teresa'
'Baggio, Ricardo'
_publ_section_title
;
 Three yttrium crotonate complexes with diimines
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m416
_journal_page_last               m420
_journal_paper_doi               10.1107/S0108270103019073
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Y2 (C4 H5 O2)6 (H2O)4] , 4C10 H9 N3'
_chemical_formula_moiety         'C24 H38 O16 Y2 , 4C10 H9 N3'
_chemical_formula_sum            'C64 H74 N12 O16 Y2'
_chemical_formula_weight         1445.18
_chemical_name_systematic
;
tetrakis(μ-crotonato-1:2κ²O:O')bis[bis(aqua-\kO)(crotonato-
κ²O,O')(yttrium(III)] 2,2'-bipyridylamine tetrasolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 126.260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.108(4)
_cell_length_b                   8.8510(10)
_cell_length_c                   25.539(3)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      4.65
_cell_volume                     6945.9(16)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23271
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0432P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                4815
_reflns_number_total             7877
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga1033.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        6945.4(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013601
_cod_database_fobs_code          2013601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1A 0.28418(11) 0.4078(3) 0.67559(14) 0.0498(7) Uani d . 1 . . C
C2A 0.29836(11) 0.3671(3) 0.74152(14) 0.0591(8) Uani d . 1 . . C
H2A 0.3266 0.3925 0.7763 0.071 Uiso calc R 1 . . H
C3A 0.27441(12) 0.2990(4) 0.75413(16) 0.0759(10) Uani d . 1 . . C
H3A 0.2454 0.2842 0.7194 0.091 Uiso calc R 1 . . H
C4A 0.28798(14) 0.2412(4) 0.81816(17) 0.1010(13) Uani d . 1 . . C
H4A1 0.3190 0.2502 0.8490 0.152 Uiso calc R 1 . . H
H4A2 0.2798 0.1369 0.8141 0.152 Uiso calc R 1 . . H
H4A3 0.2740 0.2990 0.8328 0.152 Uiso calc R 1 . . H
C1B 0.16495(8) 0.2632(3) 0.45018(13) 0.0434(7) Uani d . 1 . . C
C2B 0.11699(9) 0.2782(4) 0.41277(15) 0.0587(8) Uani d . 1 . . C
H2B 0.1057 0.3609 0.4207 0.070 Uiso calc R 1 . . H
C3B 0.09078(11) 0.1821(4) 0.37028(17) 0.0840(11) Uani d . 1 . . C
H3B 0.1027 0.0974 0.3647 0.101 Uiso calc R 1 . . H
C4B 0.04193(13) 0.1948(6) 0.3283(2) 0.160(2) Uani d . 1 . . C
H4B1 0.0337 0.2806 0.3417 0.239 Uiso calc R 1 . . H
H4B2 0.0298 0.1048 0.3326 0.239 Uiso calc R 1 . . H
H4B3 0.0312 0.2069 0.2837 0.239 Uiso calc R 1 . . H
C1C 0.22947(8) 0.4527(3) 0.41578(14) 0.0426(7) Uani d . 1 . . C
C2C 0.20654(10) 0.4722(3) 0.34365(14) 0.0603(9) Uani d . 1 . . C
H2C 0.2007 0.3859 0.3190 0.072 Uiso calc R 1 . . H
C3C 0.19437(10) 0.6019(3) 0.31372(14) 0.0618(9) Uani d . 1 . . C
H3C 0.2014 0.6873 0.3394 0.074 Uiso calc R 1 . . H
C4C 0.17043(13) 0.6273(4) 0.24276(16) 0.0967(13) Uani d . 1 . . C
H4C1 0.1645 0.5318 0.2212 0.145 Uiso calc R 1 . . H
H4C2 0.1878 0.6883 0.2351 0.145 Uiso calc R 1 . . H
H4C3 0.1435 0.6781 0.2262 0.145 Uiso calc R 1 . . H
C1U 0.48641(14) 0.3308(6) 0.9084(2) 0.1128(16) Uani d . 1 . . C
H1U 0.5130 0.3563 0.9468 0.135 Uiso calc R 1 . . H
C2U 0.47107(16) 0.1932(6) 0.9043(3) 0.1210(18) Uani d . 1 . . C
H2U 0.4864 0.1256 0.9388 0.145 Uiso calc R 1 . . H
C3U 0.43205(17) 0.1537(5) 0.8481(2) 0.1216(17) Uani d . 1 . . C
H3U 0.4201 0.0589 0.8436 0.146 Uiso calc R 1 . . H
C4U 0.41069(13) 0.2583(4) 0.7979(2) 0.0926(12) Uani d . 1 . . C
H4U 0.3843 0.2343 0.7588 0.111 Uiso calc R 1 . . H
C5U 0.42928(11) 0.3970(4) 0.80712(17) 0.0645(9) Uani d . 1 . . C
C6U 0.41987(10) 0.6410(4) 0.75019(16) 0.0631(9) Uani d . 1 . . C
C7U 0.45929(12) 0.7093(5) 0.79584(19) 0.0983(14) Uani d . 1 . . C
H7U 0.4783(10) 0.664(4) 0.8369(10) 0.118 Uiso d . 1 . . H
C8U 0.46666(15) 0.8484(6) 0.7820(2) 0.137(2) Uani d . 1 . . C
H8U 0.4929 0.8970 0.8121 0.164 Uiso calc R 1 . . H
C9U 0.43625(15) 0.9183(5) 0.7247(2) 0.1292(19) Uani d . 1 . . C
H9U 0.4409 1.0144 0.7153 0.155 Uiso calc R 1 . . H
C10U 0.39920(12) 0.8419(4) 0.68246(19) 0.0881(12) Uani d . 1 . . C
H10U 0.3785 0.8876 0.6428 0.106 Uiso calc R 1 . . H
C1V 0.08143(14) 0.2316(6) 0.58267(19) 0.0967(14) Uani d . 1 . . C
H1V 0.0569 0.2338 0.5823 0.116 Uiso calc R 1 . . H
C2V 0.10425(17) 0.1008(6) 0.6001(2) 0.1066(16) Uani d . 1 . . C
H2V 0.0955 0.0163 0.6112 0.128 Uiso calc R 1 . . H
C3V 0.14052(16) 0.0956(5) 0.6010(2) 0.1015(14) Uani d . 1 . . C
H3V 0.1568 0.0073 0.6126 0.122 Uiso calc R 1 . . H
C4V 0.15244(13) 0.2223(4) 0.58449(16) 0.0747(10) Uani d . 1 . . C
H4V 0.1772 0.2227 0.5853 0.090 Uiso calc R 1 . . H
C5V 0.12670(11) 0.3504(4) 0.56645(15) 0.0635(9) Uani d . 1 . . C
C6V 0.11783(10) 0.6082(4) 0.51871(16) 0.0598(8) Uani d . 1 . . C
C7V 0.07747(12) 0.6492(5) 0.5028(2) 0.0826(11) Uani d . 1 . . C
H7V 0.0659(11) 0.581(3) 0.5176(16) 0.099 Uiso d . 1 . . H
C8V 0.06044(13) 0.7846(5) 0.4723(2) 0.0994(13) Uani d . 1 . . C
H8V 0.0336 0.8153 0.4616 0.119 Uiso calc R 1 . . H
C9V 0.08206(13) 0.8746(5) 0.4574(2) 0.0915(12) Uani d . 1 . . C
H9V 0.0702 0.9656 0.4357 0.110 Uiso calc R 1 . . H
C10V 0.12180(12) 0.8273(4) 0.47540(17) 0.0756(10) Uani d . 1 . . C
H10V 0.1373 0.8897 0.4664 0.091 Uiso calc R 1 . . H
N1U 0.46664(9) 0.4350(4) 0.86182(15) 0.0890(10) Uani d . 1 . . N
N2U 0.40713(9) 0.5017(3) 0.75782(14) 0.0659(8) Uani d D 1 . . N
N3U 0.39017(8) 0.7060(3) 0.69344(13) 0.0661(7) Uani d . 1 . . N
N1V 0.09192(10) 0.3582(4) 0.56595(14) 0.0793(9) Uani d . 1 . . N
N2V 0.13919(10) 0.4756(3) 0.54923(16) 0.0701(8) Uani d D 1 . . N
N3V 0.13958(8) 0.6964(3) 0.50519(13) 0.0623(7) Uani d . 1 . . N
O1A 0.31246(6) 0.4383(2) 0.66610(9) 0.0568(5) Uani d . 1 . . O
O2A 0.24455(6) 0.4038(2) 0.62824(9) 0.0549(5) Uani d . 1 . . O
O1B 0.17948(6) 0.14528(19) 0.44232(10) 0.0543(5) Uani d . 1 . . O
O2B 0.18746(5) 0.37187(19) 0.48697(9) 0.0469(5) Uani d . 1 . . O
O1C 0.23785(6) 0.56704(18) 0.45000(8) 0.0490(5) Uani d . 1 . . O
O2C 0.23656(6) 0.32258(19) 0.43751(8) 0.0468(5) Uani d . 1 . . O
O1W 0.22393(8) 0.6602(2) 0.54483(12) 0.0577(6) Uani d . 1 . . O
O2W 0.30770(8) 0.6503(2) 0.57855(12) 0.0528(6) Uani d . 1 . . O
Y 0.260640(8) 0.43790(3) 0.549712(12) 0.03684(9) Uani d . 1 . . Y
H1WA 0.2321(9) 0.742(3) 0.5459(16) 0.079(12) Uiso d D 1 . . H
H2WA 0.3300(7) 0.652(3) 0.6102(12) 0.072(13) Uiso d D 1 . . H
H1WB 0.2000(7) 0.664(3) 0.5327(17) 0.082(13) Uiso d D 1 . . H
H2WB 0.2967(9) 0.725(3) 0.5672(14) 0.076(13) Uiso d D 1 . . H
H2NU 0.3829(7) 0.483(3) 0.7296(11) 0.042(9) Uiso d D 1 . . H
H2NV 0.1614(7) 0.466(3) 0.5540(13) 0.045(9) Uiso d D 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2A C1A O1A . . 119.7(3)
O2A C1A C2A . . 120.7(3)
O1A C1A C2A . . 119.5(3)
O2A C1A Y . . 60.70(15)
O1A C1A Y . . 59.29(14)
C2A C1A Y . . 171.0(2)
C3A C2A C1A . . 124.5(3)
C3A C2A H2A . . 117.8
C1A C2A H2A . . 117.8
C2A C3A C4A . . 127.0(4)
C2A C3A H3A . . 116.5
C4A C3A H3A . . 116.5
C3A C4A H4A1 . . 109.5
C3A C4A H4A2 . . 109.5
H4A1 C4A H4A2 . . 109.5
C3A C4A H4A3 . . 109.5
H4A1 C4A H4A3 . . 109.5
H4A2 C4A H4A3 . . 109.5
O1B C1B O2B . . 125.8(2)
O1B C1B C2B . . 117.7(3)
O2B C1B C2B . . 116.6(2)
C3B C2B C1B . . 122.4(3)
C3B C2B H2B . . 118.8
C1B C2B H2B . . 118.8
C2B C3B C4B . . 125.1(4)
C2B C3B H3B . . 117.5
C4B C3B H3B . . 117.5
C3B C4B H4B1 . . 109.5
C3B C4B H4B2 . . 109.5
H4B1 C4B H4B2 . . 109.5
C3B C4B H4B3 . . 109.5
H4B1 C4B H4B3 . . 109.5
H4B2 C4B H4B3 . . 109.5
O2C C1C O1C . . 122.9(3)
O2C C1C C2C . . 118.0(2)
O1C C1C C2C . . 119.0(2)
O2C C1C Y . . 66.31(15)
O1C C1C Y . . 56.74(14)
C2C C1C Y . . 170.56(19)
C3C C2C C1C . . 124.4(3)
C3C C2C H2C . . 117.8
C1C C2C H2C . . 117.8
C2C C3C C4C . . 126.7(3)
C2C C3C H3C . . 116.7
C4C C3C H3C . . 116.7
C3C C4C H4C1 . . 109.5
C3C C4C H4C2 . . 109.5
H4C1 C4C H4C2 . . 109.5
C3C C4C H4C3 . . 109.5
H4C1 C4C H4C3 . . 109.5
H4C2 C4C H4C3 . . 109.5
C2U C1U N1U . . 125.1(4)
C2U C1U H1U . . 117.4
N1U C1U H1U . . 117.4
C1U C2U C3U . . 118.1(4)
C1U C2U H2U . . 120.9
C3U C2U H2U . . 120.9
C2U C3U C4U . . 118.6(4)
C2U C3U H3U . . 120.7
C4U C3U H3U . . 120.7
C5U C4U C3U . . 118.6(4)
C5U C4U H4U . . 120.7
C3U C4U H4U . . 120.7
N1U C5U C4U . . 122.5(3)
N1U C5U N2U . . 119.3(3)
C4U C5U N2U . . 118.1(3)
N3U C6U N2U . . 113.3(3)
N3U C6U C7U . . 122.0(3)
N2U C6U C7U . . 124.7(3)
C8U C7U C6U . . 117.9(4)
C8U C7U H7U . . 123(3)
C6U C7U H7U . . 119(3)
C7U C8U C9U . . 121.0(4)
C7U C8U H8U . . 119.5
C9U C8U H8U . . 119.5
C10U C9U C8U . . 117.1(4)
C10U C9U H9U . . 121.5
C8U C9U H9U . . 121.5
N3U C10U C9U . . 124.5(4)
N3U C10U H10U . . 117.8
C9U C10U H10U . . 117.8
N1V C1V C2V . . 124.3(4)
N1V C1V H1V . . 117.8
C2V C1V H1V . . 117.8
C1V C2V C3V . . 118.6(4)
C1V C2V H2V . . 120.7
C3V C2V H2V . . 120.7
C4V C3V C2V . . 118.9(4)
C4V C3V H3V . . 120.5
C2V C3V H3V . . 120.5
C3V C4V C5V . . 118.3(4)
C3V C4V H4V . . 120.8
C5V C4V H4V . . 120.8
N1V C5V N2V . . 119.3(3)
N1V C5V C4V . . 123.7(3)
N2V C5V C4V . . 117.0(3)
N3V C6V N2V . . 113.5(3)
N3V C6V C7V . . 121.7(3)
N2V C6V C7V . . 124.8(3)
C8V C7V C6V . . 117.9(4)
C8V C7V H7V . . 128(2)
C6V C7V H7V . . 114(2)
C9V C8V C7V . . 120.9(4)
C9V C8V H8V . . 119.5
C7V C8V H8V . . 119.5
C8V C9V C10V . . 117.7(4)
C8V C9V H9V . . 121.1
C10V C9V H9V . . 121.1
N3V C10V C9V . . 123.3(4)
N3V C10V H10V . . 118.4
C9V C10V H10V . . 118.4
C5U N1U C1U . . 117.1(4)
C5U N2U C6U . . 130.8(3)
C5U N2U H2NU . . 117(2)
C6U N2U H2NU . . 112(2)
C10U N3U C6U . . 117.6(3)
C5V N1V C1V . . 116.1(4)
C6V N2V C5V . . 131.8(3)
C6V N2V H2NV . . 114(2)
C5V N2V H2NV . . 114(2)
C6V N3V C10V . . 118.5(3)
C1A O1A Y . . 93.83(17)
C1A O2A Y . . 92.55(17)
C1B O1B Y . 7_556 139.99(17)
C1B O2B Y . . 135.69(16)
C1C O1C Y . . 97.86(16)
C1C O2C Y . 7_556 165.27(18)
C1C O2C Y . . 88.32(16)
Y O2C Y 7_556 . 105.88(6)
Y O1W H1WA . . 124(2)
Y O1W H1WB . . 125(2)
H1WA O1W H1WB . . 109(2)
Y O2W H2WA . . 121(2)
Y O2W H2WB . . 116(2)
H2WA O2W H2WB . . 115(2)
O1B Y O2C 7_556 7_556 73.00(6)
O1B Y O2B 7_556 . 134.99(6)
O2C Y O2B 7_556 . 77.52(6)
O1B Y O1W 7_556 . 142.80(7)
O2C Y O1W 7_556 . 143.79(8)
O2B Y O1W . . 75.09(7)
O1B Y O2W 7_556 . 72.49(7)
O2C Y O2W 7_556 . 140.59(7)
O2B Y O2W . . 141.71(7)
O1W Y O2W . . 71.12(8)
O1B Y O1A 7_556 . 81.04(7)
O2C Y O1A 7_556 . 83.80(6)
O2B Y O1A . . 128.70(7)
O1W Y O1A . . 95.22(8)
O2W Y O1A . . 72.58(8)
O1B Y O1C 7_556 . 87.94(7)
O2C Y O1C 7_556 . 124.84(6)
O2B Y O1C . . 81.76(6)
O1W Y O1C . . 73.83(7)
O2W Y O1C . . 72.06(7)
O1A Y O1C . . 144.64(6)
O1B Y O2A 7_556 . 127.55(7)
O2C Y O2A 7_556 . 76.97(6)
O2B Y O2A . . 75.69(7)
O1W Y O2A . . 73.66(8)
O2W Y O2A . . 110.57(8)
O1A Y O2A . . 53.55(6)
O1C Y O2A . . 144.16(6)
O1B Y O2C 7_556 . 70.17(6)
O2C Y O2C 7_556 . 74.12(6)
O2B Y O2C . . 69.50(6)
O1W Y O2C . . 116.56(7)
O2W Y O2C . . 110.70(7)
O1A Y O2C . . 147.66(6)
O1C Y O2C . . 50.74(5)
O2A Y O2C . . 138.51(6)
O1B Y C1A 7_556 . 104.03(8)
O2C Y C1A 7_556 . 77.69(7)
O2B Y C1A . . 101.95(8)
O1W Y C1A . . 85.27(8)
O2W Y C1A . . 92.79(9)
O1A Y C1A . . 26.88(7)
O1C Y C1A . . 157.17(7)
O2A Y C1A . . 26.75(7)
O2C Y C1A . . 151.69(7)
O1B Y C1C 7_556 . 79.03(7)
O2C Y C1C 7_556 . 99.44(7)
O2B Y C1C . . 73.10(7)
O1W Y C1C . . 94.80(8)
O2W Y C1C . . 92.14(8)
O1A Y C1C . . 157.83(7)
O1C Y C1C . . 25.40(6)
O2A Y C1C . . 148.60(7)
O2C Y C1C . . 25.37(5)
C1A Y C1C . . 174.81(8)
O1B Y Y 7_556 7_556 66.60(4)
O2C Y Y 7_556 7_556 39.85(4)
O2B Y Y . 7_556 68.91(4)
O1W Y Y . 7_556 140.38(6)
O2W Y Y . 7_556 133.45(6)
O1A Y Y . 7_556 119.98(5)
O1C Y Y . 7_556 85.00(4)
O2A Y Y . 7_556 111.54(5)
O2C Y Y . 7_556 34.27(4)
C1A Y Y . 7_556 117.50(5)
C1C Y Y . 7_556 59.61(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A O2A . 1.258(3) ?
C1A O1A . 1.266(3) ?
C1A C2A . 1.477(4) ?
C1A Y . 2.793(3) ?
C2A C3A . 1.283(4) ?
C2A H2A . 0.9300 ?
C3A C4A . 1.484(4) ?
C3A H3A . 0.9300 ?
C4A H4A1 . 0.9600 ?
C4A H4A2 . 0.9600 ?
C4A H4A3 . 0.9600 ?
C1B O1B . 1.252(3) ?
C1B O2B . 1.261(3) ?
C1B C2B . 1.485(4) ?
C2B C3B . 1.271(4) ?
C2B H2B . 0.9300 ?
C3B C4B . 1.505(5) ?
C3B H3B . 0.9300 ?
C4B H4B1 . 0.9600 ?
C4B H4B2 . 0.9600 ?
C4B H4B3 . 0.9600 ?
C1C O2C . 1.237(3) ?
C1C O1C . 1.249(3) ?
C1C C2C . 1.511(4) ?
C1C Y . 2.885(3) ?
C2C C3C . 1.303(4) ?
C2C H2C . 0.9300 ?
C3C C4C . 1.487(4) ?
C3C H3C . 0.9300 ?
C4C H4C1 . 0.9600 ?
C4C H4C2 . 0.9600 ?
C4C H4C3 . 0.9600 ?
C1U C2U . 1.328(5) ?
C1U N1U . 1.332(4) ?
C1U H1U . 0.9300 ?
C2U C3U . 1.367(6) ?
C2U H2U . 0.9300 ?
C3U C4U . 1.389(5) ?
C3U H3U . 0.9300 ?
C4U C5U . 1.367(4) ?
C4U H4U . 0.9300 ?
C5U N1U . 1.319(4) ?
C5U N2U . 1.378(4) ?
C6U N3U . 1.331(4) ?
C6U N2U . 1.381(4) ?
C6U C7U . 1.382(4) ?
C7U C8U . 1.355(5) ?
C7U H7U . 0.944(10) ?
C8U C9U . 1.364(5) ?
C8U H8U . 0.9300 ?
C9U C10U . 1.346(5) ?
C9U H9U . 0.9300 ?
C10U N3U . 1.325(4) ?
C10U H10U . 0.9300 ?
C1V N1V . 1.341(5) ?
C1V C2V . 1.355(5) ?
C1V H1V . 0.9300 ?
C2V C3V . 1.370(5) ?
C2V H2V . 0.9300 ?
C3V C4V . 1.366(5) ?
C3V H3V . 0.9300 ?
C4V C5V . 1.388(4) ?
C4V H4V . 0.9300 ?
C5V N1V . 1.320(4) ?
C5V N2V . 1.377(4) ?
C6V N3V . 1.325(4) ?
C6V N2V . 1.377(4) ?
C6V C7V . 1.387(4) ?
C7V C8V . 1.366(5) ?
C7V H7V . 0.948(10) ?
C8V C9V . 1.352(5) ?
C8V H8V . 0.9300 ?
C9V C10V . 1.363(4) ?
C9V H9V . 0.9300 ?
C10V N3V . 1.330(4) ?
C10V H10V . 0.9300 ?
N2U H2NU . 0.783(19) ?
N2V H2NV . 0.787(19) ?
O1A Y . 2.4065(18) y
O2A Y . 2.4378(19) y
O1B Y 7_556 2.2893(18) y
O2B Y . 2.3238(17) y
O1C Y . 2.4349(17) y
O2C Y 7_556 2.3220(17) y
O2C Y . 2.6426(18) y
O1W Y . 2.374(2) y
O2W Y . 2.394(2) y
Y Y 7_556 3.9664(5) y
O1W H1WA . 0.78(2) ?
O1W H1WB . 0.77(2) ?
O2W H2WA . 0.75(2) ?
O2W H2WB . 0.75(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C7V H7V N1V . 0.95(4) 2.23(3) 2.913(6) 129(4)
C7U H7U N1U . 0.94(2) 2.25(4) 2.873(5) 123(3)
O1W H1WB N3V . 0.77(4) 1.99(4) 2.759(3) 174(2)
O1W H1WA O1C 7_566 0.78(3) 2.01(3) 2.782(3) 170(4)
O2W H2WB O1C 7_566 0.74(3) 2.15(3) 2.882(3) 167(4)
O2W H2WA N3U . 0.75(3) 2.06(3) 2.797(4) 168(3)
N2V H2NV O2B . 0.79(3) 2.57(2) 3.196(3) 137(2)
N2V H2NV O2A . 0.79(3) 2.61(2) 3.318(4) 150(3)
N2U H2NU O1A . 0.78(3) 2.20(2) 2.970(3) 168(3)
