#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341107.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_4341107
loop_
_publ_author_name
'Yadav, Munendra'
'Mereacre, Valeriu'
'Lebedkin, Sergei'
'Kappes, Manfred M.'
'Powell, Annie K.'
'Roesky, Peter W.'
_publ_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT)
      Institut fuer Anorganische Chemie
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_publ_section_title
;
 Mononuclear and tetranuclear compounds of yttrium and dysprosium ligated
 by a salicylic schiff-base derivative: synthesis, photoluminescence, and
 magnetism.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              773
_journal_page_last               781
_journal_paper_doi               10.1021/ic5014957
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C60 H58 N6 O26 Y4,4(C H4 O),4(H2 O)'
_chemical_formula_sum            'C64 H82 N6 O34 Y4'
_chemical_formula_weight         1834.99
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.4710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2239(5)
_cell_length_b                   16.5807(5)
_cell_length_c                   18.8528(8)
_cell_measurement_reflns_used    20758
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.64
_cell_volume                     3817.5(3)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.636
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_T_max  0.8100
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0859P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5263
_reflns_number_total             7110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5014957_si_004.cif
_cod_data_source_block           my653p21
_cod_depositor_comments
;
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 

 Adding full bibliography for 4341104--4341108.cif.
;
_cod_database_code               4341107
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.61687(4) 0.54563(3) 0.45274(3) 0.02610(15) Uani 1 1 d . . . . .
Y2 Y 0.31762(4) 0.60742(3) 0.42566(3) 0.02683(15) Uani 1 1 d . . . . .
O7 O 0.3425(3) 0.4670(2) 0.41912(19) 0.0268(8) Uani 1 1 d . . . . .
O11 O 0.1458(3) 0.6532(3) 0.4184(2) 0.0395(10) Uani 1 1 d . . . . .
O1 O 0.6446(4) 0.4342(2) 0.2409(2) 0.0398(10) Uani 1 1 d . . . . .
O3 O 0.4897(3) 0.5977(2) 0.37181(19) 0.0292(8) Uani 1 1 d . . . . .
O8 O 0.3844(4) 0.3456(2) 0.3792(2) 0.0440(11) Uani 1 1 d . . . . .
O2 O 0.6227(3) 0.4685(2) 0.3525(2) 0.0323(9) Uani 1 1 d . . . . .
O5 O 0.6300(3) 0.6858(2) 0.4874(2) 0.0372(10) Uani 1 1 d . . . . .
H5 H 0.633(6) 0.682(5) 0.533(4) 0.056 Uiso 1 1 d . U . . .
O6 O 0.7710(3) 0.4600(2) 0.4819(2) 0.0285(8) Uani 1 1 d . . . . .
O13 O 0.5460(3) 0.4262(2) 0.4909(2) 0.0256(8) Uani 1 1 d . . . . .
H13 H 0.552(6) 0.395(5) 0.460(4) 0.04(2) Uiso 1 1 d . . . . .
O9 O 0.2584(3) 0.5722(2) 0.31584(19) 0.0293(8) Uani 1 1 d . . . . .
H9 H 0.2431 0.6151 0.2940 0.044 Uiso 1 1 calc R U . . .
O14 O 0.9059(11) 0.6324(8) 0.2180(7) 0.078(3) Uiso 0.5 1 d . . P . .
H14 H 0.8803 0.6059 0.2514 0.117 Uiso 0.5 1 calc R U P . .
O10 O 0.2779(3) 0.8135(2) 0.1459(2) 0.0375(9) Uani 1 1 d . . . . .
H10 H 0.3136 0.8562 0.1535 0.056 Uiso 1 1 calc R U . . .
O12 O 0.0323(4) 0.7410(3) 0.4627(3) 0.0536(12) Uani 1 1 d . . . . .
O4 O 0.3206(4) 0.7183(2) 0.5105(2) 0.0356(9) Uani 1 1 d . . . . .
H4 H 0.299(6) 0.715(5) 0.556(4) 0.053 Uiso 1 1 d . U . . .
N1 N 0.3634(4) 0.7374(3) 0.3732(3) 0.0325(10) Uani 1 1 d . . . . .
N2 N 0.7721(4) 0.6121(3) 0.4055(3) 0.0363(11) Uani 1 1 d . . . . .
N3 N 0.1837(4) 0.6619(3) 0.2092(3) 0.0358(11) Uani 1 1 d . . . . .
C30 C -0.0051(5) 0.5141(4) 0.6313(4) 0.0454(16) Uani 1 1 d . . . . .
H30 H -0.0327 0.4759 0.6636 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2893(4) 0.5181(3) 0.2713(3) 0.0282(11) Uani 1 1 d . . . . .
C28 C -0.0252(5) 0.6366(4) 0.5674(4) 0.0444(16) Uani 1 1 d . . . . .
H28 H -0.0655 0.6846 0.5575 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2731(5) 0.5329(4) 0.1965(3) 0.0355(13) Uani 1 1 d . . . . .
C7 C 0.5057(4) 0.6142(3) 0.3042(3) 0.0276(11) Uani 1 1 d . . . . .
C20 C 0.3084(5) 0.4771(4) 0.1471(3) 0.0424(15) Uani 1 1 d . . . . .
H20 H 0.2983 0.4885 0.0978 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1891(5) 0.8101(4) 0.1923(3) 0.0394(14) Uani 1 1 d . . . . .
H25A H 0.1403 0.8570 0.1835 0.047 Uiso 1 1 calc R U . . .
H25B H 0.2176 0.8126 0.2422 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8640(5) 0.5834(4) 0.3891(3) 0.0391(14) Uani 1 1 d . . . . .
H13A H 0.9101 0.6192 0.3647 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3575(6) 0.4063(4) 0.1682(3) 0.0428(15) Uani 1 1 d . . . . .
H19 H 0.3829 0.3693 0.1341 0.051 Uiso 1 1 calc R U . . .
C29 C -0.0611(6) 0.5851(5) 0.6190(4) 0.0506(17) Uani 1 1 d . . . . .
H29 H -0.1232 0.5983 0.6454 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7201(5) 0.7331(4) 0.4647(3) 0.0383(14) Uani 1 1 d . . . . .
H15A H 0.7821 0.7301 0.5001 0.046 Uiso 1 1 calc R U . . .
H15B H 0.6980 0.7902 0.4589 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5632(5) 0.5608(3) 0.2601(3) 0.0311(12) Uani 1 1 d . . . . .
C17 C 0.3365(5) 0.4433(3) 0.2923(3) 0.0301(12) Uani 1 1 d . . . . .
C6 C 0.4664(4) 0.6882(3) 0.2741(3) 0.0306(12) Uani 1 1 d . . . . .
C31 C 0.8268(15) 0.6891(11) 0.1922(10) 0.071(5) Uiso 0.5 1 d . . P . .
H31A H 0.8239 0.6887 0.1402 0.107 Uiso 0.5 1 calc R U P . .
H31C H 0.8471 0.7431 0.2093 0.107 Uiso 0.5 1 calc R U P . .
H31B H 0.7548 0.6746 0.2093 0.107 Uiso 0.5 1 calc R U P . .
C3 C 0.5727(5) 0.5794(4) 0.1885(3) 0.0367(13) Uani 1 1 d . . . . .
H3 H 0.6069 0.5418 0.1585 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0675(5) 0.6213(4) 0.5294(3) 0.0366(14) Uani 1 1 d . . . . .
C10 C 0.3555(6) 0.7968(4) 0.4897(3) 0.0390(14) Uani 1 1 d . . . . .
H10A H 0.4360 0.8018 0.4966 0.047 Uiso 1 1 calc R U . . .
H10B H 0.3206 0.8387 0.5185 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8656(5) 0.4473(4) 0.4532(3) 0.0331(13) Uani 1 1 d . . . . .
C14 C 0.7529(5) 0.6990(4) 0.3951(4) 0.0421(15) Uani 1 1 d . . . . .
H14A H 0.6940 0.7078 0.3582 0.051 Uiso 1 1 calc R U . . .
H14B H 0.8203 0.7256 0.3797 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3558(4) 0.4168(3) 0.3683(3) 0.0287(11) Uani 1 1 d . . . . .
C1 C 0.6122(5) 0.4826(3) 0.2854(3) 0.0308(12) Uani 1 1 d . . . . .
C4 C 0.5333(5) 0.6515(4) 0.1597(3) 0.0405(14) Uani 1 1 d . . . . .
H4A H 0.5407 0.6631 0.1108 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3215(5) 0.8070(4) 0.4115(3) 0.0381(14) Uani 1 1 d . . . . .
H9A H 0.2408 0.8095 0.4055 0.046 Uiso 1 1 calc R U . . .
H9B H 0.3524 0.8575 0.3929 0.046 Uiso 1 1 calc R U . . .
C26 C 0.0847(5) 0.6764(4) 0.4678(4) 0.0392(14) Uani 1 1 d . . . . .
C5 C 0.4830(5) 0.7061(4) 0.2033(3) 0.0365(13) Uani 1 1 d . . . . .
H5A H 0.4595 0.7566 0.1845 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2201(5) 0.6043(4) 0.1707(3) 0.0390(14) Uani 1 1 d . . . . .
H23 H 0.2106 0.6099 0.1207 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4143(5) 0.7499(3) 0.3158(3) 0.0329(12) Uani 1 1 d . . . . .
H8 H 0.4182 0.8040 0.2994 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1253(5) 0.7332(4) 0.1803(4) 0.0441(15) Uani 1 1 d . . . . .
H24A H 0.0540 0.7380 0.2029 0.053 Uiso 1 1 calc R U . . .
H24B H 0.1105 0.7256 0.1287 0.053 Uiso 1 1 calc R U . . .
C12 C 0.9084(5) 0.5026(4) 0.4028(3) 0.0364(13) Uani 1 1 d . . . . .
C18 C 0.3694(5) 0.3896(4) 0.2403(3) 0.0341(13) Uani 1 1 d . . . . .
H18 H 0.4012 0.3397 0.2548 0.041 Uiso 1 1 calc R U . . .
O16 O 0.5920(10) 0.9249(8) 0.5048(7) 0.076(3) Uiso 0.5 1 d . . P A 1
H16 H 0.6546 0.9439 0.5142 0.115 Uiso 0.5 1 calc R U P A 1
C33 C 0.516(2) 0.9876(15) 0.5004(15) 0.078(6) Uiso 0.5 1 d . . P A 1
H33A H 0.4617 0.9802 0.5368 0.117 Uiso 0.5 1 calc R U P A 1
H33B H 0.4784 0.9872 0.4533 0.117 Uiso 0.5 1 calc R U P A 1
H33C H 0.5533 1.0392 0.5079 0.117 Uiso 0.5 1 calc R U P A 1
C32 C 0.0353(7) 0.8370(5) 0.3362(5) 0.064(2) Uani 1 1 d . . . . .
O15A O 0.0108(14) 0.7754(11) 0.3229(9) 0.103(5) Uiso 0.5 1 d . . P B 2
O15B O -0.0581(10) 0.8688(8) 0.3298(7) 0.071(3) Uiso 0.5 1 d . . P B 1
O17A O 0.0898(11) 0.8812(6) 0.5213(6) 0.051(3) Uani 0.5 1 d . . P C 1
O18 O 0.8282(6) 0.4765(6) 0.1728(5) 0.044(2) Uani 0.5 1 d . . P . .
O19 O 0.2186(13) 0.9898(8) 0.4665(7) 0.092(4) Uani 0.5 1 d . . P . .
O17B O 0.0107(17) 0.8978(10) 0.5402(9) 0.104(6) Uani 0.5 1 d . . P D 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'
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
O2 Y1 O13 78.53(14) . .
O2 Y1 O3 72.87(14) . .
O13 Y1 O3 106.19(13) . .
O2 Y1 O13 122.94(14) . 3_666
O13 Y1 O13 71.92(16) . 3_666
O3 Y1 O13 70.31(13) . 3_666
O2 Y1 N2 84.06(16) . .
O13 Y1 N2 146.09(16) . .
O3 Y1 N2 95.97(16) . .
O13 Y1 N2 141.07(16) 3_666 .
O2 Y1 O6 78.85(13) . .
O13 Y1 O6 73.78(13) . .
O3 Y1 O6 150.98(13) . .
O13 Y1 O6 133.35(13) 3_666 .
N2 Y1 O6 74.43(15) . .
O2 Y1 O5 139.24(14) . .
O13 Y1 O5 140.18(15) . .
O3 Y1 O5 81.58(14) . .
O13 Y1 O5 74.54(14) 3_666 .
N2 Y1 O5 67.35(16) . .
O6 Y1 O5 117.64(14) . .
O2 Y1 O7 138.93(13) . 3_666
O13 Y1 O7 71.37(13) . 3_666
O3 Y1 O7 141.99(13) . 3_666
O13 Y1 O7 73.17(12) 3_666 3_666
N2 Y1 O7 105.96(15) . 3_666
O6 Y1 O7 66.48(12) . 3_666
O5 Y1 O7 78.92(13) . 3_666
O2 Y1 Y2 96.99(10) . 3_666
O13 Y1 Y2 40.89(9) . 3_666
O3 Y1 Y2 146.98(10) . 3_666
O13 Y1 Y2 91.27(9) 3_666 3_666
N2 Y1 Y2 114.53(13) . 3_666
O6 Y1 Y2 42.67(9) . 3_666
O5 Y1 Y2 120.72(11) . 3_666
O7 Y1 Y2 42.29(8) 3_666 3_666
O2 Y1 Y1 102.62(10) . 3_666
O13 Y1 Y1 36.45(10) . 3_666
O3 Y1 Y1 87.69(9) . 3_666
O13 Y1 Y1 35.47(9) 3_666 3_666
N2 Y1 Y1 173.11(13) . 3_666
O6 Y1 Y1 104.98(9) . 3_666
O5 Y1 Y1 107.59(11) . 3_666
O7 Y1 Y1 67.92(9) 3_666 3_666
Y2 Y1 Y1 63.414(17) 3_666 3_666
O2 Y1 Y2 95.94(10) . .
O13 Y1 Y2 84.30(9) . .
O3 Y1 Y2 36.17(9) . .
O13 Y1 Y2 34.74(9) 3_666 .
N2 Y1 Y2 126.64(13) . .
O6 Y1 Y2 158.04(9) . .
O5 Y1 Y2 80.20(10) . .
O7 Y1 Y2 107.89(8) 3_666 .
Y2 Y1 Y2 118.367(16) 3_666 .
Y1 Y1 Y2 54.953(15) 3_666 .
O11 Y2 O9 76.48(15) . .
O11 Y2 O13 140.65(15) . 3_666
O9 Y2 O13 139.55(14) . 3_666
O11 Y2 O7 117.18(15) . .
O9 Y2 O7 74.38(13) . .
O13 Y2 O7 72.89(13) 3_666 .
O11 Y2 O6 75.35(14) . 3_666
O9 Y2 O6 114.62(14) . 3_666
O13 Y2 O6 74.03(13) 3_666 3_666
O7 Y2 O6 68.66(13) . 3_666
O11 Y2 O3 147.50(15) . .
O9 Y2 O3 81.05(14) . .
O13 Y2 O3 69.46(13) 3_666 .
O7 Y2 O3 77.99(13) . .
O6 Y2 O3 136.19(12) 3_666 .
O11 Y2 O4 76.77(15) . .
O9 Y2 O4 142.99(14) . .
O13 Y2 O4 75.23(15) 3_666 .
O7 Y2 O4 141.55(13) . .
O6 Y2 O4 82.38(14) 3_666 .
O3 Y2 O4 110.06(14) . .
O11 Y2 N1 84.64(16) . .
O9 Y2 N1 85.80(15) . .
O13 Y2 N1 108.47(15) 3_666 .
O7 Y2 N1 144.96(14) . .
O6 Y2 N1 146.31(15) 3_666 .
O3 Y2 N1 70.46(15) . .
O4 Y2 N1 66.63(15) . .
O11 Y2 Y1 118.46(12) . 3_666
O9 Y2 Y1 118.23(10) . 3_666
O13 Y2 Y1 40.43(9) 3_666 3_666
O7 Y2 Y1 44.61(9) . 3_666
O6 Y2 Y1 43.42(9) 3_666 3_666
O3 Y2 Y1 92.80(9) . 3_666
O4 Y2 Y1 96.94(10) . 3_666
N1 Y2 Y1 148.89(12) . 3_666
O11 Y2 Y1 174.11(11) . .
O9 Y2 Y1 108.87(10) . .
O13 Y2 Y1 35.32(10) 3_666 .
O7 Y2 Y1 67.39(9) . .
O6 Y2 Y1 103.95(9) 3_666 .
O3 Y2 Y1 34.74(9) . .
O4 Y2 Y1 97.35(10) . .
N1 Y2 Y1 93.20(11) . .
Y1 Y2 Y1 61.632(16) 3_666 .
C16 O7 Y2 134.5(3) . .
C16 O7 Y1 130.7(3) . 3_666
Y2 O7 Y1 93.10(12) . 3_666
C26 O11 Y2 129.4(4) . .
C7 O3 Y1 126.3(3) . .
C7 O3 Y2 124.4(3) . .
Y1 O3 Y2 109.09(15) . .
C1 O2 Y1 134.9(4) . .
C15 O5 Y1 119.2(4) . .
C11 O6 Y2 131.7(4) . 3_666
C11 O6 Y1 134.0(4) . .
Y2 O6 Y1 93.92(13) 3_666 .
Y1 O13 Y2 98.68(14) . 3_666
Y1 O13 Y1 108.08(16) . 3_666
Y2 O13 Y1 109.94(16) 3_666 3_666
C22 O9 Y2 133.4(3) . .
C10 O4 Y2 120.1(3) . .
C8 N1 C9 118.6(5) . .
C8 N1 Y2 127.5(4) . .
C9 N1 Y2 113.8(4) . .
C13 N2 C14 118.2(5) . .
C13 N2 Y1 129.8(4) . .
C14 N2 Y1 112.0(4) . .
C23 N3 C24 124.0(5) . .
C29 C30 C12 121.1(7) . 3_666
O9 C22 C17 123.4(5) . .
O9 C22 C21 119.0(5) . .
C17 C22 C21 117.5(5) . .
C29 C28 C27 122.8(6) . .
C20 C21 C23 118.2(6) . .
C20 C21 C22 120.6(5) . .
C23 C21 C22 121.2(5) . .
O3 C7 C2 122.0(5) . .
O3 C7 C6 120.0(5) . .
C2 C7 C6 118.0(5) . .
C19 C20 C21 121.3(6) . .
O10 C25 C24 110.2(5) . .
N2 C13 C12 128.6(6) . .
C20 C19 C18 118.7(6) . .
C30 C29 C28 118.5(6) . .
O5 C15 C14 107.1(5) . .
C3 C2 C7 119.5(5) . .
C3 C2 C1 116.8(5) . .
C7 C2 C1 123.7(5) . .
C18 C17 C22 119.1(5) . .
C18 C17 C16 116.4(5) . .
C22 C17 C16 124.5(5) . .
C5 C6 C7 120.3(5) . .
C5 C6 C8 117.0(5) . .
C7 C6 C8 122.5(5) . .
C4 C3 C2 121.7(6) . .
C28 C27 C11 119.8(6) . 3_666
C28 C27 C26 115.7(6) . .
C11 C27 C26 124.3(5) 3_666 .
O4 C10 C9 107.2(5) . .
O6 C11 C27 122.4(5) . 3_666
O6 C11 C12 121.5(5) . .
C27 C11 C12 116.0(5) 3_666 .
N2 C14 C15 107.5(5) . .
O8 C16 O7 122.2(5) . .
O8 C16 C17 117.7(5) . .
O7 C16 C17 120.1(5) . .
O1 C1 O2 121.8(5) . .
O1 C1 C2 118.8(5) . .
O2 C1 C2 119.4(5) . .
C5 C4 C3 119.1(6) . .
N1 C9 C10 107.6(5) . .
O12 C26 O11 121.0(6) . .
O12 C26 C27 119.5(6) . .
O11 C26 C27 119.2(5) . .
C4 C5 C6 121.2(6) . .
N3 C23 C21 125.9(6) . .
N1 C8 C6 125.4(5) . .
N3 C24 C25 112.6(5) . .
C30 C12 C11 121.2(6) 3_666 .
C30 C12 C13 114.5(6) 3_666 .
C11 C12 C13 123.9(5) . .
C19 C18 C17 122.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.285(4) .
Y1 O13 2.289(4) .
Y1 O3 2.299(4) .
Y1 O13 2.344(4) 3_666
Y1 N2 2.399(5) .
Y1 O6 2.404(4) .
Y1 O5 2.418(4) .
Y1 O7 2.454(4) 3_666
Y1 Y2 3.4898(7) 3_666
Y1 Y1 3.7507(10) 3_666
Y1 Y2 3.8119(7) .
Y2 O11 2.232(4) .
Y2 O9 2.241(4) .
Y2 O13 2.311(4) 3_666
Y2 O7 2.352(4) .
Y2 O6 2.371(4) 3_666
Y2 O3 2.381(4) .
Y2 O4 2.437(4) .
Y2 N1 2.446(5) .
Y2 Y1 3.4897(7) 3_666
O7 C16 1.285(7) .
O7 Y1 2.454(4) 3_666
O11 C26 1.278(8) .
O1 C1 1.239(7) .
O3 C7 1.326(6) .
O8 C16 1.246(7) .
O2 C1 1.289(7) .
O5 C15 1.433(7) .
O6 C11 1.315(7) .
O6 Y2 2.371(4) 3_666
O13 Y2 2.311(4) 3_666
O13 Y1 2.344(4) 3_666
O9 C22 1.296(7) .
O14 C31 1.42(2) .
O10 C25 1.423(7) .
O12 C26 1.250(8) .
O4 C10 1.430(7) .
N1 C8 1.289(8) .
N1 C9 1.465(7) .
N2 C13 1.269(8) .
N2 C14 1.471(8) .
N3 C23 1.291(8) .
N3 C24 1.473(8) .
C30 C29 1.376(10) .
C30 C12 1.399(9) 3_666
C22 C17 1.417(8) .
C22 C21 1.437(8) .
C28 C29 1.380(11) .
C28 C27 1.390(9) .
C21 C20 1.394(9) .
C21 C23 1.424(8) .
C7 C2 1.421(8) .
C7 C6 1.426(8) .
C20 C19 1.371(9) .
C25 C24 1.507(9) .
C13 C12 1.465(9) .
C19 C18 1.388(9) .
C15 C14 1.499(9) .
C2 C3 1.395(8) .
C2 C1 1.497(8) .
C17 C18 1.396(8) .
C17 C16 1.506(8) .
C6 C5 1.390(8) .
C6 C8 1.454(8) .
C3 C4 1.389(9) .
C27 C11 1.432(8) 3_666
C27 C26 1.499(9) .
C10 C9 1.523(8) .
C11 C27 1.432(8) 3_666
C11 C12 1.435(9) .
C4 C5 1.384(9) .
C12 C30 1.399(9) 3_666
O16 C33 1.40(2) .
C32 O15A 1.091(18) .
C32 O15B 1.258(14) .
