#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:00:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179088 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/50/4305060.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_4305060
loop_
_publ_author_name
'Antonio Otero'
'Juan Fernández-Baeza'
'Agustín Lara-Sánchez'
'Antonio Antiñolo'
'Juan Tejeda'
'Emilia Martínez-Caballero'
'Isabel Márquez-Segovia'
'Isabel López-Solera'
'Luis F. Sánchez-Barba'
'Carlos Alonso-Moreno'
_publ_contact_author
;
Isabel López-Solera
Departamento de Química Inórganica, Orgánica y Bioquímica
Facultad de Químicas
Universidad Castilla La Mancha
13071-Ciudad Real 
Spain
;
_publ_contact_author_email       mabel.lopez@uclm.es
_publ_contact_author_fax         '+34 926 295318'
_publ_contact_author_phone       '+34 926 295300 (ext:3477)'
_publ_section_title
;
Versatile Scorpionates and New Developments in the Denticity Changes of
NNCp Hybrid Scorpionate/Cyclopentadienyl Ligands in Sc and Y Compounds:
From \k1-N\h5-Cp to \k2-NN\h5-Cp
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4996
_journal_page_last               5005
_journal_paper_doi               10.1021/ic800267v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C98 H116 Cl16 N8 O10 Y4'
_chemical_formula_weight         2488.83
_chemical_name_systematic
; 
 ? 
;
_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                102.857(4)
_cell_angle_beta                 90.188(4)
_cell_angle_gamma                106.033(4)
_cell_formula_units_Z            1
_cell_length_a                   12.473(3)
_cell_length_b                   13.904(3)
_cell_length_c                   16.673(4)
_cell_measurement_temperature    180(2)
_cell_volume                     2702.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scan'
_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  0.1168
_diffrn_reflns_av_sigmaI/netI    0.1976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12735
_diffrn_reflns_theta_full        21.48
_diffrn_reflns_theta_max         21.48
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.086318
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                2844
_reflns_number_total             5954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800267v-file002_1.cif
_cod_data_source_block           11
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2703.1(10)
_cod_database_code               4305060
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 1.00996(11) 0.39624(12) 0.30901(8) 0.0343(5) Uani 1 1 d . . .
Y2 Y 0.84844(11) 0.41514(12) 0.49664(8) 0.0341(5) Uani 1 1 d . . .
O1 O 0.9126(7) 0.3114(7) 0.3952(5) 0.036(3) Uani 1 1 d . . .
H1 H 0.8535 0.2509 0.3667 0.043 Uiso 1 1 d . . .
O2 O 0.9764(6) 0.5205(7) 0.4219(5) 0.029(2) Uani 1 1 d . . .
H2 H 0.9491 0.5737 0.4059 0.035 Uiso 1 1 calc R . .
O3 O 1.1601(7) 0.4567(7) 0.3946(5) 0.035(3) Uani 1 1 d . . .
H3 H 1.1954 0.4059 0.4063 0.042 Uiso 1 1 d . . .
O4 O 0.7014(8) 0.4251(7) 0.4393(5) 0.042(3) Uani 1 1 d . . .
O5 O 0.7845(8) 0.2924(8) 0.5551(5) 0.042(3) Uani 1 1 d . . .
N1 N 1.1575(9) 0.4221(9) 0.2026(6) 0.027(3) Uani 1 1 d . . .
N2 N 1.1490(9) 0.3553(8) 0.1267(7) 0.026(3) Uani 1 1 d . . .
N3 N 1.0741(9) 0.2404(9) 0.2636(7) 0.037(3) Uani 1 1 d . . .
N4 N 1.1027(9) 0.2075(9) 0.1840(7) 0.033(3) Uani 1 1 d . . .
C1 C 0.9469(11) 0.2365(11) 0.0969(8) 0.033(4) Uani 1 1 d . . .
C2 C 1.0766(10) 0.2476(11) 0.1176(8) 0.028(4) Uani 1 1 d . . .
H2A H 1.1001 0.2073 0.0684 0.034 Uiso 1 1 calc R . .
C3 C 1.2326(12) 0.5060(12) 0.1922(9) 0.035(4) Uani 1 1 d . . .
C4 C 1.2729(12) 0.4927(13) 0.1153(9) 0.047(5) Uani 1 1 d . . .
H4 H 1.3269 0.5412 0.0956 0.056 Uiso 1 1 calc R . .
C5 C 1.2179(12) 0.3931(13) 0.0722(9) 0.044(4) Uani 1 1 d . . .
C6 C 1.2648(13) 0.6027(12) 0.2596(8) 0.053(5) Uani 1 1 d . . .
H6A H 1.2069 0.6364 0.2625 0.063 Uiso 1 1 calc R . .
H6B H 1.3335 0.6477 0.2481 0.063 Uiso 1 1 calc R . .
H6C H 1.2747 0.5856 0.3113 0.063 Uiso 1 1 calc R . .
C7 C 1.2285(14) 0.3371(12) -0.0103(8) 0.060(5) Uani 1 1 d . . .
H7A H 1.2302 0.2688 -0.0089 0.071 Uiso 1 1 calc R . .
H7B H 1.2964 0.3721 -0.0309 0.071 Uiso 1 1 calc R . .
H7C H 1.1658 0.3332 -0.0457 0.071 Uiso 1 1 calc R . .
C8 C 1.1181(11) 0.1877(12) 0.3068(8) 0.030(4) Uani 1 1 d . . .
C9 C 1.1704(11) 0.1254(11) 0.2563(9) 0.036(4) Uani 1 1 d . . .
H9 H 1.2056 0.0810 0.2721 0.043 Uiso 1 1 calc R . .
C10 C 1.1620(12) 0.1396(13) 0.1803(9) 0.039(4) Uani 1 1 d . . .
C11 C 1.1132(13) 0.2056(12) 0.3991(8) 0.051(5) Uani 1 1 d . . .
H11A H 1.0948 0.2688 0.4200 0.061 Uiso 1 1 calc R . .
H11B H 1.1846 0.2099 0.4236 0.061 Uiso 1 1 calc R . .
H11C H 1.0571 0.1496 0.4123 0.061 Uiso 1 1 calc R . .
C12 C 1.2058(13) 0.0939(13) 0.1024(9) 0.059(5) Uani 1 1 d . . .
H12A H 1.1454 0.0621 0.0608 0.071 Uiso 1 1 calc R . .
H12B H 1.2402 0.0432 0.1119 0.071 Uiso 1 1 calc R . .
H12C H 1.2602 0.1471 0.0842 0.071 Uiso 1 1 calc R . .
C21 C 0.9055(11) 0.3187(11) 0.1547(8) 0.032(4) Uani 1 1 d . . .
C22 C 0.9433(11) 0.4277(11) 0.1628(9) 0.035(4) Uani 1 1 d . . .
H22 H 0.9981 0.4619 0.1332 0.041 Uiso 1 1 calc R . .
C23 C 0.8841(13) 0.4733(12) 0.2225(8) 0.039(4) Uani 1 1 d . . .
H23 H 0.8917 0.5434 0.2396 0.046 Uiso 1 1 calc R . .
C24 C 0.8090(13) 0.3934(14) 0.2535(8) 0.043(5) Uani 1 1 d . . .
H24 H 0.7599 0.4021 0.2946 0.052 Uiso 1 1 calc R . .
C25 C 0.8230(11) 0.3033(12) 0.2116(8) 0.036(4) Uani 1 1 d . . .
H25 H 0.7833 0.2392 0.2194 0.043 Uiso 1 1 calc R . .
C31 C 0.8644(11) 0.1297(13) 0.0969(8) 0.034(4) Uani 1 1 d . . .
C32 C 0.8854(12) 0.0521(12) 0.1307(9) 0.038(4) Uani 1 1 d . . .
H32 H 0.9554 0.0617 0.1559 0.046 Uiso 1 1 calc R . .
C33 C 0.8024(13) -0.0382(12) 0.1267(9) 0.040(4) Uani 1 1 d . . .
H33 H 0.8188 -0.0905 0.1462 0.048 Uiso 1 1 calc R . .
C34 C 0.6987(14) -0.0523(14) 0.0953(9) 0.049(5) Uani 1 1 d . . .
H34 H 0.6424 -0.1117 0.0971 0.059 Uiso 1 1 calc R . .
C35 C 0.6755(12) 0.0214(15) 0.0603(10) 0.051(5) Uani 1 1 d . . .
H35 H 0.6046 0.0105 0.0361 0.061 Uiso 1 1 calc R . .
C36 C 0.7582(12) 0.1114(12) 0.0613(8) 0.038(4) Uani 1 1 d . . .
H36 H 0.7422 0.1607 0.0375 0.046 Uiso 1 1 calc R . .
C41 C 0.9443(11) 0.2472(13) 0.0055(8) 0.034(4) Uani 1 1 d . . .
C42 C 0.9085(12) 0.3219(14) -0.0208(10) 0.052(5) Uani 1 1 d . . .
H42 H 0.8880 0.3726 0.0173 0.062 Uiso 1 1 calc R . .
C43 C 0.9035(12) 0.3203(13) -0.1033(10) 0.049(5) Uani 1 1 d . . .
H43 H 0.8819 0.3719 -0.1204 0.059 Uiso 1 1 calc R . .
C44 C 0.9303(14) 0.2425(15) -0.1632(10) 0.056(5) Uani 1 1 d . . .
H44 H 0.9266 0.2423 -0.2190 0.067 Uiso 1 1 calc R . .
C45 C 0.9610(12) 0.1695(15) -0.1371(10) 0.051(5) Uani 1 1 d . . .
H45 H 0.9775 0.1167 -0.1755 0.061 Uiso 1 1 calc R . .
C46 C 0.9689(12) 0.1709(13) -0.0534(9) 0.045(5) Uani 1 1 d . . .
H46 H 0.9911 0.1193 -0.0369 0.054 Uiso 1 1 calc R . .
C51 C 0.6050(12) 0.4177(14) 0.3990(9) 0.040(4) Uani 1 1 d . . .
C52 C 0.5703(15) 0.5054(15) 0.4049(9) 0.055(5) Uani 1 1 d . . .
C53 C 0.4710(15) 0.4984(18) 0.3645(11) 0.065(6) Uani 1 1 d . . .
H53 H 0.4452 0.5558 0.3676 0.078 Uiso 1 1 calc R . .
C54 C 0.4109(14) 0.401(2) 0.3185(11) 0.084(8) Uani 1 1 d . . .
H54 H 0.3435 0.3945 0.2907 0.100 Uiso 1 1 calc R . .
C55 C 0.4451(16) 0.3189(19) 0.3127(11) 0.077(7) Uani 1 1 d . . .
H55 H 0.4015 0.2570 0.2801 0.092 Uiso 1 1 calc R . .
C56 C 0.5412(13) 0.3199(14) 0.3521(9) 0.043(4) Uani 1 1 d . . .
C57 C 0.6368(13) 0.6070(13) 0.4561(9) 0.060(5) Uani 1 1 d . . .
H57A H 0.6225 0.6103 0.5131 0.072 Uiso 1 1 calc R . .
H57B H 0.6156 0.6610 0.4389 0.072 Uiso 1 1 calc R . .
H57C H 0.7149 0.6151 0.4494 0.072 Uiso 1 1 calc R . .
C58 C 0.5818(13) 0.2286(14) 0.3462(9) 0.063(6) Uani 1 1 d . . .
H58A H 0.5841 0.2138 0.3997 0.076 Uiso 1 1 calc R . .
H58B H 0.6555 0.2418 0.3266 0.076 Uiso 1 1 calc R . .
H58C H 0.5322 0.1707 0.3086 0.076 Uiso 1 1 calc R . .
C61 C 0.7535(14) 0.2027(13) 0.5746(8) 0.033(4) Uani 1 1 d . . .
C62 C 0.6392(14) 0.1500(13) 0.5784(9) 0.047(5) Uani 1 1 d . . .
C63 C 0.6115(15) 0.0534(14) 0.5947(9) 0.052(5) Uani 1 1 d . . .
H63 H 0.5365 0.0173 0.5939 0.062 Uiso 1 1 calc R . .
C64 C 0.6917(16) 0.0094(15) 0.6121(10) 0.063(5) Uani 1 1 d . . .
H64 H 0.6723 -0.0562 0.6223 0.076 Uiso 1 1 calc R . .
C65 C 0.8053(14) 0.0667(14) 0.6140(9) 0.052(5) Uani 1 1 d . . .
H65 H 0.8607 0.0398 0.6292 0.062 Uiso 1 1 calc R . .
C66 C 0.8352(14) 0.1589(14) 0.5945(9) 0.047(5) Uani 1 1 d . . .
C67 C 0.5545(12) 0.2025(12) 0.5621(9) 0.053(5) Uani 1 1 d . . .
H67A H 0.4835 0.1522 0.5451 0.063 Uiso 1 1 calc R . .
H67B H 0.5780 0.2384 0.5194 0.063 Uiso 1 1 calc R . .
H67C H 0.5476 0.2507 0.6116 0.063 Uiso 1 1 calc R . .
C68 C 0.9568(11) 0.2159(12) 0.5977(9) 0.051(5) Uani 1 1 d . . .
H68A H 0.9730 0.2774 0.6409 0.061 Uiso 1 1 calc R . .
H68B H 0.9740 0.2337 0.5459 0.061 Uiso 1 1 calc R . .
H68C H 1.0011 0.1730 0.6083 0.061 Uiso 1 1 calc R . .
Cl1 Cl 0.8791(7) -0.0197(9) 0.3941(8) 0.300(8) Uani 1 1 d . . .
Cl2 Cl 0.7164(10) 0.0353(8) 0.3302(5) 0.233(6) Uani 1 1 d . . .
Cl3 Cl 1.7896(5) 0.7224(6) 0.2700(5) 0.159(3) Uani 1 1 d . . .
Cl4 Cl 1.5752(5) 0.6841(6) 0.1940(4) 0.139(3) Uani 1 1 d . . .
Cl5 Cl 1.4948(5) 0.7820(5) -0.0987(3) 0.111(2) Uani 1 1 d . . .
Cl6 Cl 1.4504(6) 0.5879(6) -0.0588(4) 0.138(3) Uani 1 1 d . . .
Cl7 Cl 0.4225(5) -0.0052(5) 0.1823(3) 0.0993(19) Uani 1 1 d . . .
Cl8 Cl 0.3906(4) -0.2175(4) 0.1072(3) 0.0952(18) Uani 1 1 d . . .
C71 C 0.7459(14) -0.028(2) 0.3985(12) 0.127(10) Uani 1 1 d . . .
H71A H 0.7303 0.0034 0.4536 0.152 Uiso 1 1 calc R . .
H71B H 0.7013 -0.0993 0.3842 0.152 Uiso 1 1 calc R . .
C72 C 1.6732(14) 0.6344(19) 0.2323(12) 0.115(9) Uani 1 1 d . . .
H72A H 1.6411 0.6005 0.2751 0.138 Uiso 1 1 calc R . .
H72B H 1.6898 0.5831 0.1882 0.138 Uiso 1 1 calc R . .
C73 C 1.4261(18) 0.6525(16) -0.1269(12) 0.100(7) Uani 1 1 d . . .
H73A H 1.3463 0.6436 -0.1330 0.120 Uiso 1 1 calc R . .
H73B H 1.4494 0.6235 -0.1801 0.120 Uiso 1 1 calc R . .
C74 C 0.3760(19) -0.1272(15) 0.1923(12) 0.120(9) Uani 1 1 d . . .
H74A H 0.2976 -0.1415 0.2034 0.143 Uiso 1 1 calc R . .
H74B H 0.4163 -0.1340 0.2396 0.143 Uiso 1 1 calc R . .
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'
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'
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
O3 Y1 O1 92.6(3) . . ?
O3 Y1 O2 71.6(3) . . ?
O1 Y1 O2 72.7(3) . . ?
O3 Y1 N3 86.2(3) . . ?
O1 Y1 N3 84.6(4) . . ?
O2 Y1 N3 147.0(4) . . ?
O3 Y1 N1 81.6(3) . . ?
O1 Y1 N1 153.3(4) . . ?
O2 Y1 N1 128.5(3) . . ?
N3 Y1 N1 69.1(4) . . ?
O3 Y1 C24 153.9(4) . . ?
O1 Y1 C24 83.1(5) . . ?
O2 Y1 C24 82.6(4) . . ?
N3 Y1 C24 118.8(4) . . ?
N1 Y1 C24 113.0(4) . . ?
O3 Y1 C25 173.4(4) . . ?
O1 Y1 C25 82.0(4) . . ?
O2 Y1 C25 110.0(4) . . ?
N3 Y1 C25 89.6(4) . . ?
N1 Y1 C25 101.5(4) . . ?
C24 Y1 C25 29.3(4) . . ?
O3 Y1 C23 137.0(4) . . ?
O1 Y1 C23 112.6(4) . . ?
O2 Y1 C23 83.0(4) . . ?
N3 Y1 C23 128.6(4) . . ?
N1 Y1 C23 88.3(4) . . ?
C24 Y1 C23 31.1(4) . . ?
C25 Y1 C23 49.3(5) . . ?
O3 Y1 C21 152.4(4) . . ?
O1 Y1 C21 109.0(4) . . ?
O2 Y1 C21 130.5(3) . . ?
N3 Y1 C21 79.1(4) . . ?
N1 Y1 C21 71.3(4) . . ?
C24 Y1 C21 50.0(4) . . ?
C25 Y1 C21 30.2(4) . . ?
C23 Y1 C21 49.7(4) . . ?
O3 Y1 C22 136.6(4) . . ?
O1 Y1 C22 130.3(4) . . ?
O2 Y1 C22 110.5(4) . . ?
N3 Y1 C22 102.4(4) . . ?
N1 Y1 C22 63.0(4) . . ?
C24 Y1 C22 50.1(4) . . ?
C25 Y1 C22 49.4(4) . . ?
C23 Y1 C22 29.5(4) . . ?
C21 Y1 C22 30.4(4) . . ?
O3 Y1 Y2 86.0(2) . . ?
O1 Y1 Y2 34.3(2) . . ?
O2 Y1 Y2 39.1(2) . . ?
N3 Y1 Y2 117.6(3) . . ?
N1 Y1 Y2 165.6(2) . . ?
C24 Y1 Y2 75.9(3) . . ?
C25 Y1 Y2 91.5(3) . . ?
C23 Y1 Y2 95.8(3) . . ?
C21 Y1 Y2 121.5(3) . . ?
C22 Y1 Y2 124.0(3) . . ?
O3 Y1 Y2 33.3(2) . 2_766 ?
O1 Y1 Y2 83.9(2) . 2_766 ?
O2 Y1 Y2 38.46(19) . 2_766 ?
N3 Y1 Y2 117.1(3) . 2_766 ?
N1 Y1 Y2 103.8(2) . 2_766 ?
C24 Y1 Y2 120.7(3) . 2_766 ?
C25 Y1 Y2 148.3(3) . 2_766 ?
C23 Y1 Y2 112.8(3) . 2_766 ?
C21 Y1 Y2 160.9(3) . 2_766 ?
C22 Y1 Y2 130.7(3) . 2_766 ?
Y2 Y1 Y2 61.93(4) . 2_766 ?
O4 Y2 O5 102.0(4) . . ?
O4 Y2 O3 90.6(3) . 2_766 ?
O5 Y2 O3 96.5(4) . 2_766 ?
O4 Y2 O1 102.9(3) . . ?
O5 Y2 O1 91.2(4) . . ?
O3 Y2 O1 162.7(3) 2_766 . ?
O4 Y2 O2 155.9(3) . 2_766 ?
O5 Y2 O2 94.5(3) . 2_766 ?
O3 Y2 O2 70.0(3) 2_766 2_766 ?
O1 Y2 O2 94.1(3) . 2_766 ?
O4 Y2 O2 95.7(3) . . ?
O5 Y2 O2 157.6(3) . . ?
O3 Y2 O2 97.0(3) 2_766 . ?
O1 Y2 O2 71.3(3) . . ?
O2 Y2 O2 73.6(3) 2_766 . ?
O4 Y2 Y1 96.7(2) . . ?
O5 Y2 Y1 124.4(3) . . ?
O3 Y2 Y1 135.4(2) 2_766 . ?
O1 Y2 Y1 33.3(2) . . ?
O2 Y2 Y1 88.13(19) 2_766 . ?
O2 Y2 Y1 38.60(19) . . ?
O4 Y2 Y1 122.1(2) . 2_766 ?
O5 Y2 Y1 94.7(2) . 2_766 ?
O3 Y2 Y1 32.1(2) 2_766 2_766 ?
O1 Y2 Y1 132.0(2) . 2_766 ?
O2 Y2 Y1 37.99(19) 2_766 2_766 ?
O2 Y2 Y1 87.38(19) . 2_766 ?
Y1 Y2 Y1 118.07(4) . 2_766 ?
O4 Y2 Y2 129.2(3) . 2_766 ?
O5 Y2 Y2 128.8(3) . 2_766 ?
O3 Y2 Y2 82.1(2) 2_766 2_766 ?
O1 Y2 Y2 81.0(2) . 2_766 ?
O2 Y2 Y2 36.8(2) 2_766 2_766 ?
O2 Y2 Y2 36.79(19) . 2_766 ?
Y1 Y2 Y2 59.44(4) . 2_766 ?
Y1 Y2 Y2 58.63(4) 2_766 2_766 ?
Y1 O1 Y2 112.4(4) . . ?
Y1 O2 Y2 103.5(3) . 2_766 ?
Y1 O2 Y2 102.3(3) . . ?
Y2 O2 Y2 106.4(3) 2_766 . ?
Y1 O3 Y2 114.6(4) . 2_766 ?
C51 O4 Y2 172.3(10) . . ?
C61 O5 Y2 165.3(9) . . ?
C3 N1 N2 102.4(11) . . ?
C3 N1 Y1 131.3(9) . . ?
N2 N1 Y1 123.2(8) . . ?
C5 N2 N1 114.6(11) . . ?
C5 N2 C2 127.6(12) . . ?
N1 N2 C2 117.4(10) . . ?
C8 N3 N4 103.2(11) . . ?
C8 N3 Y1 131.1(10) . . ?
N4 N3 Y1 123.3(10) . . ?
C10 N4 N3 111.5(12) . . ?
C10 N4 C2 126.0(12) . . ?
N3 N4 C2 122.4(12) . . ?
C21 C1 C31 107.9(11) . . ?
C21 C1 C41 112.0(12) . . ?
C31 C1 C41 106.0(11) . . ?
C21 C1 C2 112.4(10) . . ?
C31 C1 C2 115.3(12) . . ?
C41 C1 C2 103.1(11) . . ?
N4 C2 N2 109.9(10) . . ?
N4 C2 C1 117.5(11) . . ?
N2 C2 C1 112.4(11) . . ?
N1 C3 C4 112.4(13) . . ?
N1 C3 C6 121.1(13) . . ?
C4 C3 C6 126.5(15) . . ?
C3 C4 C5 107.2(14) . . ?
N2 C5 C4 103.4(13) . . ?
N2 C5 C7 125.4(14) . . ?
C4 C5 C7 131.3(14) . . ?
N3 C8 C9 110.6(12) . . ?
N3 C8 C11 121.2(14) . . ?
C9 C8 C11 128.1(15) . . ?
C10 C9 C8 108.0(14) . . ?
C9 C10 N4 106.7(13) . . ?
C9 C10 C12 130.7(16) . . ?
N4 C10 C12 122.6(15) . . ?
C25 C21 C22 105.5(12) . . ?
C25 C21 C1 127.3(14) . . ?
C22 C21 C1 127.2(13) . . ?
C25 C21 Y1 72.5(7) . . ?
C22 C21 Y1 75.1(8) . . ?
C1 C21 Y1 117.0(8) . . ?
C23 C22 C21 108.2(13) . . ?
C23 C22 Y1 73.8(8) . . ?
C21 C22 Y1 74.6(8) . . ?
C22 C23 C24 108.0(13) . . ?
C22 C23 Y1 76.6(8) . . ?
C24 C23 Y1 72.8(8) . . ?
C25 C24 C23 106.9(14) . . ?
C25 C24 Y1 75.8(8) . . ?
C23 C24 Y1 76.1(8) . . ?
C24 C25 C21 111.4(15) . . ?
C24 C25 Y1 74.8(8) . . ?
C21 C25 Y1 77.3(7) . . ?
C36 C31 C32 117.3(14) . . ?
C36 C31 C1 115.5(14) . . ?
C32 C31 C1 127.2(13) . . ?
C33 C32 C31 120.1(14) . . ?
C34 C33 C32 121.5(16) . . ?
C33 C34 C35 119.8(16) . . ?
C34 C35 C36 119.7(15) . . ?
C35 C36 C31 121.5(16) . . ?
C46 C41 C42 118.3(14) . . ?
C46 C41 C1 117.0(15) . . ?
C42 C41 C1 124.4(14) . . ?
C43 C42 C41 119.4(16) . . ?
C42 C43 C44 121.9(17) . . ?
C45 C44 C43 117.8(15) . . ?
C44 C45 C46 121.1(17) . . ?
C41 C46 C45 121.4(16) . . ?
O4 C51 C52 119.1(15) . . ?
O4 C51 C56 118.9(16) . . ?
C52 C51 C56 122.1(16) . . ?
C53 C52 C51 119.5(17) . . ?
C53 C52 C57 119.1(19) . . ?
C51 C52 C57 121.4(16) . . ?
C52 C53 C54 117(2) . . ?
C55 C54 C53 123.0(18) . . ?
C54 C55 C56 123(2) . . ?
C55 C56 C51 115.3(18) . . ?
C55 C56 C58 124.2(18) . . ?
C51 C56 C58 120.5(15) . . ?
O5 C61 C66 119.2(15) . . ?
O5 C61 C62 122.0(15) . . ?
C66 C61 C62 118.8(16) . . ?
C63 C62 C61 119.4(16) . . ?
C63 C62 C67 123.4(16) . . ?
C61 C62 C67 117.2(16) . . ?
C64 C63 C62 121.6(16) . . ?
C63 C64 C65 118.0(18) . . ?
C66 C65 C64 121.8(17) . . ?
C65 C66 C61 120.2(16) . . ?
C65 C66 C68 119.3(16) . . ?
C61 C66 C68 120.4(17) . . ?
Cl1 C71 Cl2 106.3(14) . . ?
Cl3 C72 Cl4 113.0(15) . . ?
Cl6 C73 Cl5 113.1(11) . . ?
Cl7 C74 Cl8 114.1(13) . . ?
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 O3 2.197(8) . ?
Y1 O1 2.215(9) . ?
Y1 O2 2.379(8) . ?
Y1 N3 2.478(12) . ?
Y1 N1 2.570(11) . ?
Y1 C24 2.656(14) . ?
Y1 C25 2.668(12) . ?
Y1 C23 2.700(14) . ?
Y1 C21 2.729(13) . ?
Y1 C22 2.736(14) . ?
Y1 Y2 3.726(2) . ?
Y1 Y2 3.7577(19) 2_766 ?
Y2 O4 2.118(9) . ?
Y2 O5 2.120(11) . ?
Y2 O3 2.268(8) 2_766 ?
Y2 O1 2.269(8) . ?
Y2 O2 2.404(8) 2_766 ?
Y2 O2 2.405(9) . ?
Y2 Y1 3.7577(19) 2_766 ?
Y2 Y2 3.851(3) 2_766 ?
O2 Y2 2.404(8) 2_766 ?
O3 Y2 2.268(8) 2_766 ?
O4 C51 1.343(16) . ?
O5 C61 1.313(16) . ?
N1 C3 1.325(17) . ?
N1 N2 1.378(13) . ?
N2 C5 1.345(16) . ?
N2 C2 1.493(16) . ?
N3 C8 1.347(16) . ?
N3 N4 1.386(14) . ?
N4 C10 1.342(17) . ?
N4 C2 1.419(17) . ?
C1 C21 1.531(18) . ?
C1 C31 1.56(2) . ?
C1 C41 1.565(19) . ?
C1 C2 1.611(17) . ?
C3 C4 1.372(18) . ?
C3 C6 1.502(18) . ?
C4 C5 1.390(19) . ?
C5 C7 1.447(18) . ?
C8 C9 1.370(17) . ?
C8 C11 1.506(18) . ?
C9 C10 1.333(19) . ?
C10 C12 1.490(18) . ?
C21 C25 1.407(18) . ?
C21 C22 1.431(18) . ?
C22 C23 1.386(17) . ?
C23 C24 1.44(2) . ?
C24 C25 1.349(19) . ?
C31 C36 1.383(17) . ?
C31 C32 1.41(2) . ?
C32 C33 1.376(19) . ?
C33 C34 1.341(18) . ?
C34 C35 1.38(2) . ?
C35 C36 1.38(2) . ?
C41 C46 1.378(19) . ?
C41 C42 1.39(2) . ?
C42 C43 1.37(2) . ?
C43 C44 1.41(2) . ?
C44 C45 1.33(2) . ?
C45 C46 1.40(2) . ?
C51 C52 1.39(2) . ?
C51 C56 1.42(2) . ?
C52 C53 1.38(2) . ?
C52 C57 1.49(2) . ?
C53 C54 1.40(3) . ?
C54 C55 1.31(3) . ?
C55 C56 1.36(2) . ?
C56 C58 1.48(2) . ?
C61 C66 1.40(2) . ?
C61 C62 1.42(2) . ?
C62 C63 1.38(2) . ?
C62 C67 1.50(2) . ?
C63 C64 1.37(2) . ?
C64 C65 1.42(2) . ?
C65 C66 1.35(2) . ?
C66 C68 1.500(19) . ?
Cl1 C71 1.637(18) . ?
Cl2 C71 1.68(2) . ?
Cl3 C72 1.634(19) . ?
Cl4 C72 1.74(2) . ?
Cl5 C73 1.72(2) . ?
Cl6 C73 1.67(2) . ?
Cl7 C74 1.68(2) . ?
Cl8 C74 1.720(17) . ?
