#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:34:38 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702903.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_7702903
loop_
_publ_author_name
'Champion, Martin J. D.'
'Farina, Paolo'
'Levason, William'
'Reid, Gillian'
_publ_section_title
;
 Trivalent scandium, yttrium and lanthanide complexes with thia-oxa and
 selena-oxa macrocycles and crown ether coordination.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13179
_journal_page_last               13189
_journal_paper_doi               10.1039/c3dt51405f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'(C12 H24 Cl2 O6 Y 1+)3, Cl9 Y2 3-, 1.65(C2 H3 N)'
_chemical_formula_sum            'C39.3 H76.95 Cl15 N1.65 O18 Y5'
_chemical_formula_weight         1836.98
_chemical_name_systematic
; 
 bis(trans-dichloro(1,4,7,10,13,16-hexaoxacyclooctadecane)yttrium(III))-
 (cis-dichloro(1,4,7,10,13,16-hexaoxacyclooctadecane)yttrium(III))
 hexachloro-tri(mu-2-chloro)diyttrium(III) acetonitrile solvate 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_date             2013-04-04
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                115.694(3)
_cell_angle_beta                 95.928(5)
_cell_angle_gamma                91.6220(10)
_cell_formula_units_Z            2
_cell_length_a                   13.174(2)
_cell_length_b                   17.299(3)
_cell_length_c                   18.224(4)
_cell_measurement_reflns_used    13712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.7
_cell_measurement_theta_min      2.6
_cell_volume                     3710.1(12)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 '
_diffrn_measurement_method       'Profile data from ω-scans'
_diffrn_radiation_collimation    'Confocal mirrors, VHF VariMax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.1279
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45947
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Rigaku FR-E+ Superbright'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Jacobson, R.A. (1998). REQAB. Private communication to the 
 Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1837
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.975
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         17003
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0846P)²+0.5621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                13619
_reflns_number_total             17003
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt51405f.txt
_cod_data_source_block           13rmjdcj82a
_cod_original_cell_volume        3710.0(12)
_cod_original_formula_sum        'C39.30 H76.95 Cl15 N1.65 O18 Y5'
_cod_database_code               7702903
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.27886(4) 0.25964(3) 0.11484(3) 0.02088(13) Uani 1 1 d . . .
Y2 Y 0.20946(4) 0.83858(3) 0.71860(3) 0.02009(13) Uani 1 1 d . A .
Y3 Y 0.24741(4) 0.83608(3) 0.16135(3) 0.01802(13) Uani 1 1 d . . .
Y4 Y 0.23800(4) 0.20470(3) 0.58870(3) 0.01864(13) Uani 1 1 d . . .
Y5 Y 0.24480(4) 0.40563(3) 0.78456(3) 0.01850(13) Uani 1 1 d . . .
Cl1 Cl 0.10574(12) 0.32643(10) 0.14986(10) 0.0349(3) Uani 1 1 d . . .
Cl2 Cl 0.41623(11) 0.17632(10) 0.02347(9) 0.0315(3) Uani 1 1 d . . .
Cl3 Cl 0.04300(12) 0.90573(11) 0.77184(10) 0.0407(4) Uani 1 1 d . . .
Cl4 Cl 0.33543(13) 0.72371(10) 0.64901(11) 0.0430(4) Uani 1 1 d . . .
Cl5 Cl 0.08536(10) 0.87521(9) 0.09778(9) 0.0274(3) Uani 1 1 d . . .
Cl6 Cl 0.35829(10) 0.92384(9) 0.11047(8) 0.0289(3) Uani 1 1 d . . .
Cl7 Cl 0.25438(14) 0.22228(9) 0.45855(9) 0.0374(4) Uani 1 1 d . . .
Cl8 Cl 0.36162(11) 0.08556(9) 0.56035(9) 0.0302(3) Uani 1 1 d . . .
Cl9 Cl 0.08242(11) 0.09726(9) 0.53679(9) 0.0342(3) Uani 1 1 d . . .
Cl10 Cl 0.23161(11) 0.23448(8) 0.74890(8) 0.0251(3) Uani 1 1 d . . .
Cl11 Cl 0.11629(10) 0.33680(9) 0.64171(8) 0.0272(3) Uani 1 1 d . . .
Cl12 Cl 0.38134(10) 0.33918(8) 0.67438(8) 0.0234(3) Uani 1 1 d . . .
Cl13 Cl 0.09831(11) 0.43667(9) 0.87312(8) 0.0275(3) Uani 1 1 d . . .
Cl14 Cl 0.38678(10) 0.44861(8) 0.90458(8) 0.0255(3) Uani 1 1 d . . .
Cl15 Cl 0.25389(11) 0.55011(8) 0.77870(8) 0.0282(3) Uani 1 1 d . . .
O1 O 0.2203(3) 0.1216(3) 0.1083(3) 0.0357(10) Uani 1 1 d . . .
O2 O 0.2583(3) 0.2628(3) 0.2487(3) 0.0417(11) Uani 1 1 d . . .
O3 O 0.4326(3) 0.3029(3) 0.2183(2) 0.0321(9) Uani 1 1 d . . .
O4 O 0.3734(3) 0.3956(3) 0.1456(3) 0.0339(10) Uani 1 1 d . . .
O5 O 0.2445(3) 0.3186(3) 0.0167(3) 0.0312(9) Uani 1 1 d . . .
O6 O 0.1731(3) 0.1649(3) -0.0104(3) 0.0295(9) Uani 1 1 d . . .
O7 O 0.0941(3) 0.7193(3) 0.6174(3) 0.0327(10) Uani 1 1 d . . .
O8 O 0.1463(4) 0.7392(3) 0.7671(3) 0.0410(11) Uani 1 1 d . . .
O9 O 0.2730(4) 0.8727(3) 0.8600(3) 0.0407(11) Uani 1 1 d . . .
O10 O 0.3824(3) 0.9185(2) 0.7711(2) 0.0299(9) Uani 1 1 d . . .
O11 O 0.2297(3) 0.9842(3) 0.7252(3) 0.0356(10) Uani 1 1 d . . .
O12 O 0.1612(4) 0.8466(3) 0.5916(3) 0.0381(11) Uani 1 1 d . . .
O13 O 0.2428(3) 0.7283(2) 0.0204(2) 0.0226(8) Uani 1 1 d . . .
O14 O 0.1490(3) 0.7040(2) 0.1322(2) 0.0316(10) Uani 1 1 d . . .
O15 O 0.1528(3) 0.8381(2) 0.2710(2) 0.0291(9) Uani 1 1 d . . .
O16 O 0.2422(3) 0.9769(2) 0.2755(2) 0.0242(8) Uani 1 1 d . . .
O17 O 0.3842(3) 0.8699(3) 0.2725(2) 0.0318(10) Uani 1 1 d . . .
O18 O 0.3792(3) 0.7340(2) 0.1379(2) 0.0294(9) Uani 1 1 d . . .
C1 C 0.2160(6) 0.1157(5) 0.1867(5) 0.0471(18) Uani 1 1 d . . .
H1A H 0.1646 0.0691 0.1790 0.056 Uiso 1 1 calc R . .
H1B H 0.2835 0.1035 0.2066 0.056 Uiso 1 1 calc R . .
C2 C 0.1878(6) 0.1971(5) 0.2443(4) 0.0444(17) Uani 1 1 d . . .
H2A H 0.1177 0.2067 0.2264 0.053 Uiso 1 1 calc R . .
H2B H 0.1888 0.1980 0.2990 0.053 Uiso 1 1 calc R . .
C3 C 0.3423(5) 0.2847(5) 0.3136(4) 0.0467(18) Uani 1 1 d . . .
H3A H 0.3754 0.2325 0.3094 0.056 Uiso 1 1 calc R . .
H3B H 0.3180 0.3131 0.3681 0.056 Uiso 1 1 calc R . .
C4 C 0.4145(5) 0.3440(5) 0.3020(4) 0.0398(16) Uani 1 1 d . . .
H4A H 0.3847 0.3995 0.3142 0.048 Uiso 1 1 calc R . .
H4B H 0.4793 0.3552 0.3390 0.048 Uiso 1 1 calc R . .
C5 C 0.5144(5) 0.3472(4) 0.2015(4) 0.0383(15) Uani 1 1 d . . .
H5A H 0.5402 0.3083 0.1500 0.046 Uiso 1 1 calc R . .
H5B H 0.5717 0.3663 0.2468 0.046 Uiso 1 1 calc R . .
C6 C 0.4726(5) 0.4247(4) 0.1934(5) 0.0419(17) Uani 1 1 d . . .
H6A H 0.4668 0.4716 0.2483 0.050 Uiso 1 1 calc R . .
H6B H 0.5185 0.4463 0.1655 0.050 Uiso 1 1 calc R . .
C7 C 0.3522(5) 0.4437(4) 0.0979(4) 0.0356(14) Uani 1 1 d . . .
H7A H 0.4034 0.4342 0.0593 0.043 Uiso 1 1 calc R . .
H7B H 0.3546 0.5060 0.1345 0.043 Uiso 1 1 calc R . .
C8 C 0.2468(5) 0.4108(4) 0.0516(4) 0.0360(15) Uani 1 1 d . . .
H8A H 0.1941 0.4320 0.0891 0.043 Uiso 1 1 calc R . .
H8B H 0.2341 0.4301 0.0079 0.043 Uiso 1 1 calc R . .
C9 C 0.1613(5) 0.2764(4) -0.0478(4) 0.0324(14) Uani 1 1 d . . .
H9A H 0.1641 0.2954 -0.0916 0.039 Uiso 1 1 calc R . .
H9B H 0.0948 0.2897 -0.0261 0.039 Uiso 1 1 calc R . .
C10 C 0.1733(5) 0.1832(4) -0.0802(4) 0.0323(14) Uani 1 1 d . . .
H10A H 0.1159 0.1496 -0.1232 0.039 Uiso 1 1 calc R . .
H10B H 0.2385 0.1692 -0.1039 0.039 Uiso 1 1 calc R . .
C11 C 0.1648(5) 0.0737(4) -0.0344(5) 0.0422(17) Uani 1 1 d . . .
H11A H 0.2290 0.0480 -0.0533 0.051 Uiso 1 1 calc R . .
H11B H 0.1075 0.0443 -0.0789 0.051 Uiso 1 1 calc R . .
C12 C 0.1445(5) 0.0668(4) 0.0443(5) 0.0432(17) Uani 1 1 d . . .
H12A H 0.0755 0.0847 0.0581 0.052 Uiso 1 1 calc R . .
H12B H 0.1481 0.0067 0.0365 0.052 Uiso 1 1 calc R . .
C13A C 0.0946(9) 0.6396(6) 0.6296(7) 0.030(3) Uani 0.570(12) 1 d P A 1
H13C H 0.0386 0.5970 0.5925 0.036 Uiso 0.570(12) 1 calc PR A 1
H13D H 0.1606 0.6136 0.6184 0.036 Uiso 0.570(12) 1 calc PR A 1
C13B C 0.0250(12) 0.6733(10) 0.6469(10) 0.038(4) Uani 0.430(12) 1 d P A 2
H13A H -0.0354 0.7060 0.6650 0.046 Uiso 0.430(12) 1 calc PR A 2
H13B H 0.0009 0.6157 0.6023 0.046 Uiso 0.430(12) 1 calc PR A 2
C14 C 0.0803(5) 0.6653(4) 0.7125(4) 0.0350(14) Uani 1 1 d . A .
H14A H 0.0936 0.6172 0.7269 0.042 Uiso 0.570(12) 1 calc PR A 1
H14B H 0.0083 0.6784 0.7194 0.042 Uiso 0.570(12) 1 calc PR A 1
H14C H 0.1221 0.6155 0.6902 0.042 Uiso 0.430(12) 1 calc PR A 2
H14D H 0.0314 0.6526 0.7443 0.042 Uiso 0.430(12) 1 calc PR A 2
C15 C 0.1554(6) 0.7638(4) 0.8517(4) 0.0420(16) Uani 1 1 d . A .
H15A H 0.0980 0.7988 0.8742 0.050 Uiso 0.570(12) 1 calc PR A 1
H15B H 0.1486 0.7114 0.8605 0.050 Uiso 0.570(12) 1 calc PR A 1
H15C H 0.2010 0.7253 0.8639 0.050 Uiso 0.430(12) 1 calc PR A 2
H15D H 0.0871 0.7542 0.8658 0.050 Uiso 0.430(12) 1 calc PR A 2
C16A C 0.2467(9) 0.8106(8) 0.8952(6) 0.031(3) Uani 0.570(12) 1 d P A 1
H16A H 0.3018 0.7714 0.8897 0.037 Uiso 0.570(12) 1 calc PR A 1
H16B H 0.2393 0.8427 0.9541 0.037 Uiso 0.570(12) 1 calc PR A 1
C16B C 0.1935(12) 0.8500(9) 0.9037(8) 0.029(4) Uani 0.430(12) 1 d P A 2
H16C H 0.2249 0.8552 0.9575 0.035 Uiso 0.430(12) 1 calc PR A 2
H16D H 0.1375 0.8888 0.9128 0.035 Uiso 0.430(12) 1 calc PR A 2
C17 C 0.3740(5) 0.9109(4) 0.9002(4) 0.0352(14) Uani 1 1 d . A .
H17A H 0.4024 0.8829 0.9342 0.042 Uiso 1 1 calc R . .
H17B H 0.3726 0.9732 0.9357 0.042 Uiso 1 1 calc R . .
C18 C 0.4368(5) 0.8958(4) 0.8309(4) 0.0351(14) Uani 1 1 d . A .
H18A H 0.5030 0.9311 0.8532 0.042 Uiso 1 1 calc R . .
H18B H 0.4511 0.8345 0.8043 0.042 Uiso 1 1 calc R . .
C19 C 0.3914(5) 1.0104(4) 0.7958(4) 0.0356(15) Uani 1 1 d . A .
H19A H 0.4636 1.0311 0.8001 0.043 Uiso 1 1 calc R . .
H19B H 0.3666 1.0420 0.8497 0.043 Uiso 1 1 calc R . .
C20 C 0.3285(5) 1.0232(4) 0.7324(4) 0.0372(15) Uani 1 1 d . A .
H20A H 0.3254 1.0854 0.7480 0.045 Uiso 1 1 calc R . .
H20B H 0.3571 0.9962 0.6797 0.045 Uiso 1 1 calc R . .
C21 C 0.1575(6) 0.9954(5) 0.6665(5) 0.061(3) Uani 1 1 d . A .
H21A H 0.1723 1.0524 0.6678 0.073 Uiso 1 1 calc R . .
H21B H 0.0872 0.9925 0.6803 0.073 Uiso 1 1 calc R . .
C22 C 0.1654(7) 0.9258(5) 0.5827(5) 0.057(2) Uani 1 1 d . A .
H22A H 0.1080 0.9249 0.5427 0.069 Uiso 1 1 calc R . .
H22B H 0.2308 0.9344 0.5638 0.069 Uiso 1 1 calc R . .
C23 C 0.0939(9) 0.7780(5) 0.5261(5) 0.075(3) Uani 1 1 d . A .
H23A H 0.0443 0.8050 0.5017 0.090 Uiso 0.570(12) 1 calc PR A 1
H23B H 0.1359 0.7439 0.4829 0.090 Uiso 0.570(12) 1 calc PR A 1
H23C H 0.0221 0.7935 0.5291 0.090 Uiso 0.430(12) 1 calc PR A 2
H23D H 0.1124 0.7703 0.4722 0.090 Uiso 0.430(12) 1 calc PR A 2
C24A C 0.0445(14) 0.7271(13) 0.5432(9) 0.069(5) Uani 0.570(12) 1 d P A 1
H24A H 0.0367 0.6696 0.4956 0.083 Uiso 0.570(12) 1 calc PR A 1
H24B H -0.0249 0.7467 0.5531 0.083 Uiso 0.570(12) 1 calc PR A 1
C24B C 0.1031(10) 0.6995(8) 0.5337(7) 0.018(3) Uani 0.430(12) 1 d P A 2
H24C H 0.0484 0.6555 0.4966 0.021 Uiso 0.430(12) 1 calc PR A 2
H24D H 0.1703 0.6771 0.5194 0.021 Uiso 0.430(12) 1 calc PR A 2
C25 C 0.1575(5) 0.6620(4) -0.0075(4) 0.0294(13) Uani 1 1 d . . .
H25A H 0.1691 0.6138 -0.0600 0.035 Uiso 1 1 calc R . .
H25B H 0.0931 0.6863 -0.0171 0.035 Uiso 1 1 calc R . .
C26 C 0.1479(6) 0.6294(4) 0.0547(4) 0.0390(16) Uani 1 1 d . . .
H26A H 0.0830 0.5929 0.0410 0.047 Uiso 1 1 calc R . .
H26B H 0.2057 0.5949 0.0570 0.047 Uiso 1 1 calc R . .
C27 C 0.1396(5) 0.6861(4) 0.2019(4) 0.0347(14) Uani 1 1 d . . .
H27A H 0.2075 0.6781 0.2254 0.042 Uiso 1 1 calc R . .
H27B H 0.0940 0.6333 0.1854 0.042 Uiso 1 1 calc R . .
C28 C 0.0954(5) 0.7624(5) 0.2629(4) 0.0422(16) Uani 1 1 d . . .
H28A H 0.0224 0.7631 0.2439 0.051 Uiso 1 1 calc R . .
H28B H 0.1000 0.7603 0.3166 0.051 Uiso 1 1 calc R . .
C29 C 0.1304(6) 0.9171(4) 0.3380(4) 0.0442(17) Uani 1 1 d . . .
H29A H 0.1755 0.9279 0.3890 0.053 Uiso 1 1 calc R . .
H29B H 0.0583 0.9132 0.3478 0.053 Uiso 1 1 calc R . .
C30 C 0.1488(4) 0.9878(4) 0.3136(4) 0.0282(13) Uani 1 1 d . . .
H30A H 0.0902 0.9871 0.2747 0.034 Uiso 1 1 calc R . .
H30B H 0.1548 1.0440 0.3627 0.034 Uiso 1 1 calc R . .
C31 C 0.3375(4) 1.0107(4) 0.3299(4) 0.0304(13) Uani 1 1 d . . .
H31A H 0.3252 1.0610 0.3807 0.036 Uiso 1 1 calc R . .
H31B H 0.3871 1.0301 0.3028 0.036 Uiso 1 1 calc R . .
C32 C 0.3809(5) 0.9431(4) 0.3510(4) 0.0349(15) Uani 1 1 d . . .
H32A H 0.4504 0.9628 0.3818 0.042 Uiso 1 1 calc R . .
H32B H 0.3365 0.9284 0.3845 0.042 Uiso 1 1 calc R . .
C33 C 0.4293(6) 0.7960(4) 0.2788(4) 0.0438(18) Uani 1 1 d . . .
H33A H 0.4884 0.8155 0.3226 0.053 Uiso 1 1 calc R . .
H33B H 0.3780 0.7620 0.2914 0.053 Uiso 1 1 calc R . .
C34 C 0.4621(5) 0.7447(4) 0.1991(4) 0.0439(19) Uani 1 1 d . . .
H34A H 0.5229 0.7743 0.1917 0.053 Uiso 1 1 calc R . .
H34B H 0.4804 0.6879 0.1949 0.053 Uiso 1 1 calc R . .
C35 C 0.3983(6) 0.6722(4) 0.0559(4) 0.0433(18) Uani 1 1 d . . .
H35A H 0.3742 0.6131 0.0450 0.052 Uiso 1 1 calc R . .
H35B H 0.4724 0.6739 0.0510 0.052 Uiso 1 1 calc R . .
C36 C 0.3391(5) 0.6990(4) -0.0043(4) 0.0348(15) Uani 1 1 d . . .
H36A H 0.3801 0.7455 -0.0084 0.042 Uiso 1 1 calc R . .
H36B H 0.3279 0.6494 -0.0593 0.042 Uiso 1 1 calc R . .
N1 N 0.4779(12) 0.4717(10) 0.5111(10) 0.075(5) Uiso 0.50 1 d PD . .
C37 C 0.3955(11) 0.4650(11) 0.5297(10) 0.059(4) Uiso 0.50 1 d PD . .
C38 C 0.2956(7) 0.4664(6) 0.5581(6) 0.0128(18) Uiso 0.50 1 d PD . .
N2 N 0.2839(9) 0.7965(7) 0.4289(7) 0.070(3) Uiso 0.67 1 d PD . .
C39 C 0.3499(11) 0.8157(10) 0.4728(9) 0.081(4) Uiso 0.67 1 d PD . .
C40 C 0.4383(13) 0.8520(12) 0.5378(11) 0.099(5) Uiso 0.67 1 d PD . .
N3 N 0.3147(13) 0.5879(11) 0.2877(10) 0.079(5) Uiso 0.48 1 d PD . .
C41 C 0.3665(15) 0.6111(13) 0.3510(11) 0.073(5) Uiso 0.48 1 d PD . .
C42 C 0.4199(15) 0.6130(13) 0.4275(11) 0.072(5) Uiso 0.48 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O6 Y1 O5 65.40(14) .
O6 Y1 O1 65.00(15) .
O5 Y1 O1 130.38(15) .
O6 Y1 O4 128.04(14) .
O5 Y1 O4 63.29(14) .
O1 Y1 O4 165.21(15) .
O6 Y1 O2 122.86(15) .
O5 Y1 O2 149.64(15) .
O1 Y1 O2 65.44(16) .
O4 Y1 O2 105.70(15) .
O6 Y1 O3 154.93(14) .
O5 Y1 O3 124.11(14) .
O1 Y1 O3 102.00(15) .
O4 Y1 O3 63.23(14) .
O2 Y1 O3 62.58(14) .
O6 Y1 Cl1 81.58(10) .
O5 Y1 Cl1 77.41(10) .
O1 Y1 Cl1 94.19(11) .
O4 Y1 Cl1 94.85(11) .
O2 Y1 Cl1 75.46(11) .
O3 Y1 Cl1 122.02(11) .
O6 Y1 Cl2 78.57(10) .
O5 Y1 Cl2 85.55(10) .
O1 Y1 Cl2 86.15(11) .
O4 Y1 Cl2 89.84(11) .
O2 Y1 Cl2 123.92(12) .
O3 Y1 Cl2 79.25(10) .
Cl1 Y1 Cl2 157.91(5) .
O12 Y2 O8 129.76(15) .
O12 Y2 O9 163.93(15) .
O8 Y2 O9 65.17(14) .
O12 Y2 O7 64.93(14) .
O8 Y2 O7 65.24(14) .
O9 Y2 O7 130.41(15) .
O12 Y2 O11 64.69(14) .
O8 Y2 O11 151.89(16) .
O9 Y2 O11 99.30(15) .
O7 Y2 O11 125.68(14) .
O12 Y2 O10 104.68(15) .
O8 Y2 O10 122.35(15) .
O9 Y2 O10 64.19(14) .
O7 Y2 O10 151.57(14) .
O11 Y2 O10 62.44(13) .
O12 Y2 Cl3 90.13(13) .
O8 Y2 Cl3 79.23(13) .
O9 Y2 Cl3 87.16(13) .
O7 Y2 Cl3 84.53(11) .
O11 Y2 Cl3 76.61(11) .
O10 Y2 Cl3 123.02(10) .
O12 Y2 Cl4 90.38(12) .
O8 Y2 Cl4 85.38(13) .
O9 Y2 Cl4 97.47(13) .
O7 Y2 Cl4 77.92(11) .
O11 Y2 Cl4 121.04(12) .
O10 Y2 Cl4 75.71(10) .
Cl3 Y2 Cl4 160.35(6) .
O14 Y3 O17 111.09(15) .
O14 Y3 O13 66.78(13) .
O17 Y3 O13 126.95(13) .
O14 Y3 O16 127.86(14) .
O17 Y3 O16 66.44(12) .
O13 Y3 O16 158.55(13) .
O14 Y3 O18 77.62(14) .
O17 Y3 O18 63.22(13) .
O13 Y3 O18 64.90(13) .
O16 Y3 O18 129.28(13) .
O14 Y3 O15 64.09(13) .
O17 Y3 O15 78.39(15) .
O13 Y3 O15 130.39(13) .
O16 Y3 O15 64.63(13) .
O18 Y3 O15 109.68(14) .
O14 Y3 Cl5 85.75(11) .
O17 Y3 Cl5 150.93(10) .
O13 Y3 Cl5 80.99(10) .
O16 Y3 Cl5 84.50(9) .
O18 Y3 Cl5 145.67(10) .
O15 Y3 Cl5 88.94(11) .
O14 Y3 Cl6 148.83(10) .
O17 Y3 Cl6 87.17(12) .
O13 Y3 Cl6 82.05(10) .
O16 Y3 Cl6 82.11(10) .
O18 Y3 Cl6 89.54(11) .
O15 Y3 Cl6 146.70(10) .
Cl5 Y3 Cl6 89.54(5) .
Cl9 Y4 Cl7 98.94(6) .
Cl9 Y4 Cl8 92.33(5) .
Cl7 Y4 Cl8 96.07(5) .
Cl9 Y4 Cl11 90.52(5) .
Cl7 Y4 Cl11 91.11(5) .
Cl8 Y4 Cl11 171.77(5) .
Cl9 Y4 Cl12 166.83(5) .
Cl7 Y4 Cl12 90.04(5) .
Cl8 Y4 Cl12 96.31(5) .
Cl11 Y4 Cl12 79.61(4) .
Cl9 Y4 Cl10 92.87(5) .
Cl7 Y4 Cl10 164.05(5) .
Cl8 Y4 Cl10 94.12(5) .
Cl11 Y4 Cl10 78.02(4) .
Cl12 Y4 Cl10 76.65(4) .
Cl9 Y4 Y5 120.09(4) .
Cl7 Y4 Y5 117.26(4) .
Cl8 Y4 Y5 125.96(4) .
Cl11 Y4 Y5 46.38(3) .
Cl12 Y4 Y5 46.77(3) .
Cl10 Y4 Y5 46.91(3) .
Cl15 Y5 Cl14 95.55(5) .
Cl15 Y5 Cl13 96.09(5) .
Cl14 Y5 Cl13 95.03(5) .
Cl15 Y5 Cl11 89.98(5) .
Cl14 Y5 Cl11 169.37(5) .
Cl13 Y5 Cl11 93.39(5) .
Cl15 Y5 Cl12 93.29(5) .
Cl14 Y5 Cl12 91.16(5) .
Cl13 Y5 Cl12 168.21(4) .
Cl11 Y5 Cl12 79.45(4) .
Cl15 Y5 Cl10 165.58(5) .
Cl14 Y5 Cl10 94.97(4) .
Cl13 Y5 Cl10 92.78(4) .
Cl11 Y5 Cl10 78.14(4) .
Cl12 Y5 Cl10 76.66(4) .
Cl15 Y5 Y4 118.52(4) .
Cl14 Y5 Y4 123.16(4) .
Cl13 Y5 Y4 121.98(4) .
Cl11 Y5 Y4 46.35(3) .
Cl12 Y5 Y4 46.59(3) .
Cl10 Y5 Y4 47.11(3) .
Y5 Cl10 Y4 85.98(4) .
Y4 Cl11 Y5 87.27(4) .
Y4 Cl12 Y5 86.64(4) .
C12 O1 C1 113.6(5) .
C12 O1 Y1 119.9(4) .
C1 O1 Y1 118.0(4) .
C2 O2 C3 112.8(5) .
C2 O2 Y1 114.0(4) .
C3 O2 Y1 123.0(4) .
C4 O3 C5 112.6(5) .
C4 O3 Y1 115.9(4) .
C5 O3 Y1 113.9(4) .
C6 O4 C7 110.0(5) .
C6 O4 Y1 124.7(4) .
C7 O4 Y1 122.8(3) .
C8 O5 C9 113.1(5) .
C8 O5 Y1 115.3(4) .
C9 O5 Y1 116.8(3) .
C10 O6 C11 111.7(5) .
C10 O6 Y1 117.9(3) .
C11 O6 Y1 119.5(4) .
C24B O7 C13B 126.5(8) .
C24B O7 C13A 110.4(7) .
C13B O7 C24A 112.2(9) .
C13A O7 C24A 126.2(9) .
C24B O7 Y2 115.1(6) .
C13B O7 Y2 118.3(6) .
C13A O7 Y2 114.5(5) .
C24A O7 Y2 118.4(7) .
C15 O8 C14 119.4(5) .
C15 O8 Y2 119.3(4) .
C14 O8 Y2 119.8(4) .
C17 O9 C16B 122.3(7) .
C17 O9 C16A 104.8(6) .
C17 O9 Y2 125.2(4) .
C16B O9 Y2 112.5(6) .
C16A O9 Y2 119.7(5) .
C18 O10 C19 112.5(4) .
C18 O10 Y2 111.4(4) .
C19 O10 Y2 118.8(3) .
C20 O11 C21 112.5(5) .
C20 O11 Y2 120.3(4) .
C21 O11 Y2 112.7(4) .
C22 O12 C23 113.2(5) .
C22 O12 Y2 123.9(4) .
C23 O12 Y2 119.8(4) .
C36 O13 C25 115.9(4) .
C36 O13 Y3 115.7(3) .
C25 O13 Y3 114.3(3) .
C26 O14 C27 115.3(4) .
C26 O14 Y3 120.9(4) .
C27 O14 Y3 115.9(3) .
C28 O15 C29 114.3(5) .
C28 O15 Y3 121.4(3) .
C29 O15 Y3 122.7(4) .
C31 O16 C30 116.9(4) .
C31 O16 Y3 114.8(3) .
C30 O16 Y3 114.1(3) .
C32 O17 C33 113.9(4) .
C32 O17 Y3 120.2(3) .
C33 O17 Y3 116.0(3) .
C34 O18 C35 112.0(4) .
C34 O18 Y3 122.5(3) .
C35 O18 Y3 123.2(3) .
C2 C1 O1 106.8(5) .
C2 C1 H1A 110.4 .
O1 C1 H1A 110.4 .
C2 C1 H1B 110.4 .
O1 C1 H1B 110.4 .
H1A C1 H1B 108.6 .
O2 C2 C1 108.7(6) .
O2 C2 H2A 109.9 .
C1 C2 H2A 109.9 .
O2 C2 H2B 109.9 .
C1 C2 H2B 109.9 .
H2A C2 H2B 108.3 .
O2 C3 C4 105.4(6) .
O2 C3 H3A 110.7 .
C4 C3 H3A 110.7 .
O2 C3 H3B 110.7 .
C4 C3 H3B 110.7 .
H3A C3 H3B 108.8 .
O3 C4 C3 106.6(6) .
O3 C4 H4A 110.4 .
C3 C4 H4A 110.4 .
O3 C4 H4B 110.4 .
C3 C4 H4B 110.4 .
H4A C4 H4B 108.6 .
O3 C5 C6 108.0(5) .
O3 C5 H5A 110.1 .
C6 C5 H5A 110.1 .
O3 C5 H5B 110.1 .
C6 C5 H5B 110.1 .
H5A C5 H5B 108.4 .
O4 C6 C5 106.5(5) .
O4 C6 H6A 110.4 .
C5 C6 H6A 110.4 .
O4 C6 H6B 110.4 .
C5 C6 H6B 110.4 .
H6A C6 H6B 108.6 .
O4 C7 C8 106.4(5) .
O4 C7 H7A 110.4 .
C8 C7 H7A 110.4 .
O4 C7 H7B 110.4 .
C8 C7 H7B 110.4 .
H7A C7 H7B 108.6 .
O5 C8 C7 105.8(5) .
O5 C8 H8A 110.6 .
C7 C8 H8A 110.6 .
O5 C8 H8B 110.6 .
C7 C8 H8B 110.6 .
H8A C8 H8B 108.7 .
O5 C9 C10 106.4(5) .
O5 C9 H9A 110.5 .
C10 C9 H9A 110.5 .
O5 C9 H9B 110.5 .
C10 C9 H9B 110.5 .
H9A C9 H9B 108.7 .
O6 C10 C9 104.9(5) .
O6 C10 H10A 110.8 .
C9 C10 H10A 110.8 .
O6 C10 H10B 110.8 .
C9 C10 H10B 110.8 .
H10A C10 H10B 108.8 .
O6 C11 C12 104.1(5) .
O6 C11 H11A 110.9 .
C12 C11 H11A 110.9 .
O6 C11 H11B 110.9 .
C12 C11 H11B 110.9 .
H11A C11 H11B 109.0 .
O1 C12 C11 107.6(5) .
O1 C12 H12A 110.2 .
C11 C12 H12A 110.2 .
O1 C12 H12B 110.2 .
C11 C12 H12B 110.2 .
H12A C12 H12B 108.5 .
C14 C13A O7 105.9(7) .
C14 C13A H13C 110.5 .
O7 C13A H13C 110.6 .
C14 C13A H13D 110.5 .
O7 C13A H13D 110.6 .
H13C C13A H13D 108.7 .
C14 C13B O7 107.4(10) .
C14 C13B H13A 110.2 .
O7 C13B H13A 110.2 .
C14 C13B H13B 110.2 .
O7 C13B H13B 110.2 .
H13A C13B H13B 108.5 .
C13B C14 C13A 46.1(8) .
C13B C14 O8 114.9(8) .
C13A C14 O8 112.1(6) .
C13B C14 H14A 135.1 .
C13A C14 H14A 109.2 .
O8 C14 H14A 109.2 .
C13B C14 H14B 65.0 .
C13A C14 H14B 109.2 .
O8 C14 H14B 109.2 .
H14A C14 H14B 107.9 .
C13B C14 H14C 108.5 .
C13A C14 H14C 66.3 .
O8 C14 H14C 108.5 .
H14A C14 H14C 47.1 .
H14B C14 H14C 140.4 .
C13B C14 H14D 108.5 .
C13A C14 H14D 138.6 .
O8 C14 H14D 108.5 .
H14A C14 H14D 62.7 .
H14B C14 H14D 48.2 .
H14C C14 H14D 107.5 .
C16A C15 O8 114.5(7) .
O8 C15 C16B 116.4(8) .
C16A C15 H15A 108.6 .
O8 C15 H15A 108.6 .
C16B C15 H15A 70.2 .
C16A C15 H15B 108.6 .
O8 C15 H15B 108.6 .
C16B C15 H15B 133.1 .
H15A C15 H15B 107.6 .
C16A C15 H15C 71.1 .
O8 C15 H15C 108.2 .
C16B C15 H15C 108.2 .
H15A C15 H15C 138.9 .
C16A C15 H15D 135.5 .
O8 C15 H15D 108.2 .
C16B C15 H15D 108.2 .
H15B C15 H15D 67.2 .
H15C C15 H15D 107.3 .
C15 C16A O9 107.7(8) .
C15 C16A H16A 110.2 .
O9 C16A H16A 110.2 .
C15 C16A H16B 110.2 .
O9 C16A H16B 110.2 .
H16A C16A H16B 108.5 .
C15 C16B O9 106.2(9) .
C15 C16B H16C 110.5 .
O9 C16B H16C 110.5 .
C15 C16B H16D 110.5 .
O9 C16B H16D 110.5 .
H16C C16B H16D 108.7 .
O9 C17 C18 104.7(5) .
O9 C17 H17A 110.8 .
C18 C17 H17A 110.8 .
O9 C17 H17B 110.8 .
C18 C17 H17B 110.8 .
H17A C17 H17B 108.9 .
O10 C18 C17 110.4(5) .
O10 C18 H18A 109.6 .
C17 C18 H18A 109.6 .
O10 C18 H18B 109.6 .
C17 C18 H18B 109.6 .
H18A C18 H18B 108.1 .
O10 C19 C20 105.9(5) .
O10 C19 H19A 110.6 .
C20 C19 H19A 110.6 .
O10 C19 H19B 110.6 .
C20 C19 H19B 110.6 .
H19A C19 H19B 108.7 .
O11 C20 C19 106.4(5) .
O11 C20 H20A 110.4 .
C19 C20 H20A 110.4 .
O11 C20 H20B 110.4 .
C19 C20 H20B 110.4 .
H20A C20 H20B 108.6 .
O11 C21 C22 108.9(6) .
O11 C21 H21A 109.9 .
C22 C21 H21A 109.9 .
O11 C21 H21B 109.9 .
C22 C21 H21B 109.9 .
H21A C21 H21B 108.3 .
O12 C22 C21 105.2(6) .
O12 C22 H22A 110.7 .
C21 C22 H22A 110.7 .
O12 C22 H22B 110.7 .
C21 C22 H22B 110.7 .
H22A C22 H22B 108.8 .
C24A C23 O12 118.4(9) .
C24B C23 O12 109.8(7) .
C24A C23 H23A 107.7 .
C24B C23 H23A 139.5 .
O12 C23 H23A 107.7 .
C24A C23 H23B 107.7 .
C24B C23 H23B 75.4 .
O12 C23 H23B 107.7 .
H23A C23 H23B 107.1 .
C24A C23 H23C 71.1 .
C24B C23 H23C 109.7 .
O12 C23 H23C 109.7 .
H23B C23 H23C 137.2 .
C24A C23 H23D 129.1 .
C24B C23 H23D 109.7 .
O12 C23 H23D 109.7 .
H23A C23 H23D 70.4 .
H23C C23 H23D 108.2 .
C23 C24A O7 113.2(11) .
C23 C24A H24A 108.9 .
O7 C24A H24A 108.9 .
C23 C24A H24B 108.9 .
O7 C24A H24B 108.9 .
H24A C24A H24B 107.8 .
O7 C24B C23 106.7(9) .
O7 C24B H24C 110.4 .
C23 C24B H24C 110.4 .
O7 C24B H24D 110.4 .
C23 C24B H24D 110.4 .
H24C C24B H24D 108.6 .
O13 C25 C26 110.4(5) .
O13 C25 H25A 109.6 .
C26 C25 H25A 109.6 .
O13 C25 H25B 109.6 .
C26 C25 H25B 109.6 .
H25A C25 H25B 108.1 .
O14 C26 C25 106.5(5) .
O14 C26 H26A 110.4 .
C25 C26 H26A 110.4 .
O14 C26 H26B 110.4 .
C25 C26 H26B 110.4 .
H26A C26 H26B 108.6 .
O14 C27 C28 105.7(5) .
O14 C27 H27A 110.6 .
C28 C27 H27A 110.6 .
O14 C27 H27B 110.6 .
C28 C27 H27B 110.6 .
H27A C27 H27B 108.7 .
O15 C28 C27 107.7(5) .
O15 C28 H28A 110.2 .
C27 C28 H28A 110.2 .
O15 C28 H28B 110.2 .
C27 C28 H28B 110.2 .
H28A C28 H28B 108.5 .
O15 C29 C30 107.0(5) .
O15 C29 H29A 110.3 .
C30 C29 H29A 110.3 .
O15 C29 H29B 110.3 .
C30 C29 H29B 110.3 .
H29A C29 H29B 108.6 .
O16 C30 C29 110.0(5) .
O16 C30 H30A 109.7 .
C29 C30 H30A 109.7 .
O16 C30 H30B 109.7 .
C29 C30 H30B 109.7 .
H30A C30 H30B 108.2 .
O16 C31 C32 110.1(5) .
O16 C31 H31A 109.6 .
C32 C31 H31A 109.6 .
O16 C31 H31B 109.6 .
C32 C31 H31B 109.6 .
H31A C31 H31B 108.2 .
O17 C32 C31 104.7(5) .
O17 C32 H32A 110.8 .
C31 C32 H32A 110.8 .
O17 C32 H32B 110.8 .
C31 C32 H32B 110.8 .
H32A C32 H32B 108.9 .
C34 C33 O17 105.7(6) .
C34 C33 H33A 110.6 .
O17 C33 H33A 110.6 .
C34 C33 H33B 110.6 .
O17 C33 H33B 110.6 .
H33A C33 H33B 108.7 .
O18 C34 C33 107.7(5) .
O18 C34 H34A 110.2 .
C33 C34 H34A 110.2 .
O18 C34 H34B 110.2 .
C33 C34 H34B 110.2 .
H34A C34 H34B 108.5 .
O18 C35 C36 106.2(5) .
O18 C35 H35A 110.5 .
C36 C35 H35A 110.5 .
O18 C35 H35B 110.5 .
C36 C35 H35B 110.5 .
H35A C35 H35B 108.7 .
O13 C36 C35 111.8(5) .
O13 C36 H36A 109.3 .
C35 C36 H36A 109.3 .
O13 C36 H36B 109.3 .
C35 C36 H36B 109.3 .
H36A C36 H36B 107.9 .
C37 N1 N1 132(2) 2_666
N1 C37 C38 174.1(18) .
N2 C39 C40 173.9(19) .
N3 C41 C42 162(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O6 2.409(4) .
Y1 O5 2.426(4) .
Y1 O1 2.438(4) .
Y1 O4 2.438(4) .
Y1 O2 2.460(5) .
Y1 O3 2.474(4) .
Y1 Cl1 2.5988(15) .
Y1 Cl2 2.6103(15) .
Y2 O12 2.401(4) .
Y2 O8 2.412(4) .
Y2 O9 2.428(4) .
Y2 O7 2.431(4) .
Y2 O11 2.475(4) .
Y2 O10 2.498(4) .
Y2 Cl3 2.5896(16) .
Y2 Cl4 2.5974(16) .
Y3 O14 2.413(4) .
Y3 O17 2.419(4) .
Y3 O13 2.426(3) .
Y3 O16 2.431(3) .
Y3 O18 2.448(4) .
Y3 O15 2.451(4) .
Y3 Cl5 2.5708(15) .
Y3 Cl6 2.5834(15) .
Y4 Cl9 2.5317(15) .
Y4 Cl7 2.5480(16) .
Y4 Cl8 2.5703(15) .
Y4 Cl11 2.7091(14) .
Y4 Cl12 2.7218(14) .
Y4 Cl10 2.7468(15) .
Y4 Y5 3.7401(8) .
Y5 Cl15 2.5474(15) .
Y5 Cl14 2.5498(14) .
Y5 Cl13 2.5627(15) .
Y5 Cl11 2.7108(14) .
Y5 Cl12 2.7296(14) .
Y5 Cl10 2.7382(15) .
O1 C12 1.415(8) .
O1 C1 1.481(8) .
O2 C2 1.416(8) .
O2 C3 1.443(8) .
O3 C4 1.426(7) .
O3 C5 1.438(7) .
O4 C6 1.438(7) .
O4 C7 1.455(7) .
O5 C8 1.436(7) .
O5 C9 1.436(7) .
O6 C10 1.439(7) .
O6 C11 1.441(7) .
O7 C24B 1.431(13) .
O7 C13B 1.477(16) .
O7 C13A 1.488(11) .
O7 C24A 1.502(16) .
O8 C15 1.400(8) .
O8 C14 1.426(7) .
O9 C17 1.439(7) .
O9 C16B 1.519(15) .
O9 C16A 1.520(11) .
O10 C18 1.442(7) .
O10 C19 1.450(7) .
O11 C20 1.416(7) .
O11 C21 1.437(8) .
O12 C22 1.447(8) .
O12 C23 1.453(8) .
O13 C36 1.423(6) .
O13 C25 1.463(6) .
O14 C26 1.440(7) .
O14 C27 1.448(7) .
O15 C28 1.435(8) .
O15 C29 1.447(7) .
O16 C31 1.450(7) .
O16 C30 1.453(6) .
O17 C32 1.448(6) .
O17 C33 1.469(7) .
O18 C34 1.424(7) .
O18 C35 1.466(7) .
C1 C2 1.432(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.475(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.522(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.503(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.476(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.539(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13A C14 1.413(13) .
C13A H13C 0.9900 .
C13A H13D 0.9900 .
C13B C14 1.396(18) .
C13B H13A 0.9900 .
C13B H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 H14C 0.9900 .
C14 H14D 0.9900 .
C15 C16A 1.386(13) .
C15 C16B 1.416(16) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 H15C 0.9900 .
C15 H15D 0.9900 .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17 C18 1.513(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.451(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.496(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24A 1.243(18) .
C23 C24B 1.431(15) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 H23C 0.9900 .
C23 H23D 0.9900 .
C24A H24A 0.9900 .
C24A H24B 0.9900 .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25 C26 1.483(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.492(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.492(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.491(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.455(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.519(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
N1 C37 1.188(14) .
N1 N1 1.35(3) 2_666
C37 C38 1.461(14) .
N2 C39 1.056(13) .
C39 C40 1.478(15) .
N3 C41 1.174(15) .
C41 C42 1.482(16) .
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
C12 O1 C1 C2 -113.7(6)
Y1 O1 C1 C2 34.5(7)
C3 O2 C2 C1 -93.1(7)
Y1 O2 C2 C1 53.3(7)
O1 C1 C2 O2 -55.4(7)
C2 O2 C3 C4 172.3(6)
Y1 O2 C3 C4 29.2(8)
C5 O3 C4 C3 -170.5(6)
Y1 O3 C4 C3 56.0(6)
O2 C3 C4 O3 -51.4(7)
C4 O3 C5 C6 -78.6(6)
Y1 O3 C5 C6 55.9(6)
C7 O4 C6 C5 -148.9(6)
Y1 O4 C6 C5 13.3(7)
O3 C5 C6 O4 -42.7(7)
C6 O4 C7 C8 -178.7(5)
Y1 O4 C7 C8 18.6(7)
C9 O5 C8 C7 -163.4(5)
Y1 O5 C8 C7 58.7(5)
O4 C7 C8 O5 -46.4(7)
C8 O5 C9 C10 176.6(5)
Y1 O5 C9 C10 -46.1(5)
C11 O6 C10 C9 169.0(5)
Y1 O6 C10 C9 -46.8(5)
O5 C9 C10 O6 57.3(6)
C10 O6 C11 C12 -169.2(5)
Y1 O6 C11 C12 47.3(6)
C1 O1 C12 C11 -174.8(5)
Y1 O1 C12 C11 37.6(6)
O6 C11 C12 O1 -51.2(6)
C24B O7 C13A C14 -177.2(8)
C13B O7 C13A C14 -55.1(11)
C24A O7 C13A C14 -139.9(12)
Y2 O7 C13A C14 51.0(8)
C24B O7 C13B C14 138.2(10)
C13A O7 C13B C14 56.8(11)
C24A O7 C13B C14 176.6(12)
Y2 O7 C13B C14 -39.9(13)
O7 C13B C14 C13A -57.4(9)
O7 C13B C14 O8 40.0(13)
O7 C13A C14 C13B 56.1(10)
O7 C13A C14 O8 -47.8(9)
C15 O8 C14 C13B 140.9(9)
Y2 O8 C14 C13B -24.8(10)
C15 O8 C14 C13A -168.6(7)
Y2 O8 C14 C13A 25.7(8)
C14 O8 C15 C16A 154.9(8)
Y2 O8 C15 C16A -39.3(9)
C14 O8 C15 C16B -160.2(9)
Y2 O8 C15 C16B 5.6(11)
O8 C15 C16A O9 40.1(11)
C16B C15 C16A O9 -62.6(11)
C17 O9 C16A C15 -172.8(8)
C16B O9 C16A C15 62.6(12)
Y2 O9 C16A C15 -26.1(11)
C16A C15 C16B O9 61.7(11)
O8 C15 C16B O9 -35.8(13)
C17 O9 C16B C15 -130.0(8)
C16A O9 C16B C15 -59.5(11)
Y2 O9 C16B C15 50.5(11)
C16B O9 C17 C18 162.0(8)
C16A O9 C17 C18 125.9(7)
Y2 O9 C17 C18 -18.5(6)
C19 O10 C18 C17 80.5(6)
Y2 O10 C18 C17 -55.7(5)
O9 C17 C18 O10 46.9(6)
C18 O10 C19 C20 -176.8(5)
Y2 O10 C19 C20 -44.1(6)
C21 O11 C20 C19 177.4(6)
Y2 O11 C20 C19 -46.1(6)
O10 C19 C20 O11 54.4(7)
C20 O11 C21 C22 85.5(7)
Y2 O11 C21 C22 -54.5(7)
C23 O12 C22 C21 135.3(7)
Y2 O12 C22 C21 -24.8(8)
O11 C21 C22 O12 49.4(8)
C22 O12 C23 C24A -144.9(16)
Y2 O12 C23 C24A 16.1(18)
C22 O12 C23 C24B 173.1(9)
Y2 O12 C23 C24B -25.9(12)
C24B C23 C24A O7 61.3(14)
O12 C23 C24A O7 -26(2)
C24B O7 C24A C23 -69.8(17)
C13B O7 C24A C23 168.1(16)
C13A O7 C24A C23 -144.0(14)
Y2 O7 C24A C23 25(2)
C13B O7 C24B C23 128.9(12)
C13A O7 C24B C23 175.5(9)
C24A O7 C24B C23 51.4(13)
Y2 O7 C24B C23 -53.0(11)
C24A C23 C24B O7 -62.1(13)
O12 C23 C24B O7 48.9(12)
C36 O13 C25 C26 91.9(6)
Y3 O13 C25 C26 -46.5(6)
C27 O14 C26 C25 179.6(5)
Y3 O14 C26 C25 -32.7(7)
O13 C25 C26 O14 49.5(7)
C26 O14 C27 C28 -154.7(5)
Y3 O14 C27 C28 56.0(6)
C29 O15 C28 C27 -170.2(6)
Y3 O15 C28 C27 23.7(7)
O14 C27 C28 O15 -48.2(7)
C28 O15 C29 C30 -150.8(6)
Y3 O15 C29 C30 15.0(7)
C31 O16 C30 C29 -84.2(6)
Y3 O16 C30 C29 53.7(6)
O15 C29 C30 O16 -42.5(7)
C30 O16 C31 C32 91.0(6)
Y3 O16 C31 C32 -46.6(6)
C33 O17 C32 C31 177.4(5)
Y3 O17 C32 C31 -38.1(6)
O16 C31 C32 O17 52.8(6)
C32 O17 C33 C34 -158.8(6)
Y3 O17 C33 C34 55.3(6)
C35 O18 C34 C33 -171.2(6)
Y3 O18 C34 C33 25.4(8)
O17 C33 C34 O18 -48.4(7)
C34 O18 C35 C36 -151.6(6)
Y3 O18 C35 C36 11.7(7)
C25 O13 C36 C35 -87.5(6)
Y3 O13 C36 C35 50.3(6)
O18 C35 C36 O13 -38.2(7)
