#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:07:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178636 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/47/4074796.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_4074796
loop_
_publ_author_name
'Sánchez-Barba, Luis F.'
'Hughes, David L.'
'Humphrey, Simon M.'
'Bochmann, Manfred'
_publ_section_title
;
 Ligand Transfer Reactions of Mixed-Metal Lanthanide/Magnesium Allyl
 Complexes with β-Diketimines:  Synthesis, Structures, and
 Ring-Opening Polymerization Catalysis
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1012
_journal_paper_doi               10.1021/om050892h
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C62 H90 Cl4 N4 O1 Y2, ca 2.125(C7 H8)'
_chemical_formula_structural
'[Y2 Cl {CH(CMeNC6H3iPr2)2}2 (mu-Cl)3 (thf)].ca 2.125(toluene)'
_chemical_formula_sum            'C76.88 H107 Cl4 N4 O Y2'
_chemical_formula_weight         1422.78
_chemical_name_common            'Complex 8'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.842(5)
_cell_length_b                   26.615(5)
_cell_length_c                   26.493(5)
_cell_measurement_temperature    180(1)
_cell_volume                     15802(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            174240
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 SORTAV (Blessing, 1995)
;
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6002
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00056(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1578
_refine_ls_number_reflns         20591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          4.390
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0670P)²+34.7290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                12966
_reflns_number_total             20591
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om050892hsi20051017_120651.cif
_cod_data_source_block           luisf10
_cod_original_cell_volume        15803(5)
_cod_original_sg_symbol_H-M      'P 21/c  (no. 14)'
_cod_database_code               4074796
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1 Y 0.20048(3) 0.19333(2) 0.54128(2) 0.02226(14) Uani 1 1 d .
Y3 Y 0.23541(3) 0.19746(3) 0.41119(3) 0.03677(18) Uani 1 1 d .
Cl1 Cl 0.13470(9) 0.18995(9) 0.43209(8) 0.0641(6) Uani 1 1 d .
Cl2 Cl 0.26433(10) 0.13431(8) 0.49502(8) 0.0594(6) Uani 1 1 d .
Cl3 Cl 0.25461(10) 0.26187(8) 0.49310(8) 0.0617(6) Uani 1 1 d .
Cl4 Cl 0.25931(10) 0.23987(8) 0.62723(8) 0.0641(6) Uani 1 1 d .
N1 N 0.1086(3) 0.2068(2) 0.5498(2) 0.0515(17) Uani 1 1 d .
C11 C 0.0613(3) 0.2356(3) 0.5106(3) 0.054(2) Uani 1 1 d .
C12 C 0.0686(4) 0.2866(3) 0.5046(3) 0.062(2) Uani 1 1 d .
C13 C 0.0222(4) 0.3133(4) 0.4676(4) 0.070(3) Uani 1 1 d .
H13 H 0.0259 0.3478 0.4640 0.085 Uiso 1 1 calc R
C14 C -0.0282(4) 0.2894(4) 0.4368(4) 0.073(3) Uani 1 1 d .
H14 H -0.0584 0.3077 0.4119 0.088 Uiso 1 1 calc R
C15 C -0.0352(4) 0.2383(4) 0.4420(3) 0.069(3) Uani 1 1 d .
H15 H -0.0697 0.2225 0.4201 0.083 Uiso 1 1 calc R
C16 C 0.0088(3) 0.2100(3) 0.4796(3) 0.054(2) Uani 1 1 d .
C121 C 0.1241(4) 0.3158(4) 0.5386(4) 0.077(3) Uani 1 1 d .
H121 H 0.1559 0.2909 0.5526 0.093 Uiso 1 1 calc R
C122 C 0.1157(6) 0.3402(5) 0.5871(5) 0.143(6) Uani 1 1 d .
H12A H 0.1518 0.3572 0.6077 0.214 Uiso 1 1 calc R
H12B H 0.1064 0.3149 0.6089 0.214 Uiso 1 1 calc R
H12C H 0.0837 0.3640 0.5755 0.214 Uiso 1 1 calc R
C123 C 0.1458(5) 0.3524(4) 0.5057(5) 0.107(4) Uani 1 1 d .
H12D H 0.1518 0.3350 0.4763 0.161 Uiso 1 1 calc R
H12E H 0.1827 0.3671 0.5279 0.161 Uiso 1 1 calc R
H12F H 0.1165 0.3783 0.4921 0.161 Uiso 1 1 calc R
C161 C -0.0010(4) 0.1547(3) 0.4858(4) 0.068(3) Uani 1 1 d .
H161 H 0.0340 0.1415 0.5143 0.081 Uiso 1 1 calc R
C162 C -0.0083(4) 0.1253(4) 0.4340(4) 0.083(3) Uani 1 1 d .
H16A H -0.0142 0.0903 0.4396 0.125 Uiso 1 1 calc R
H16B H 0.0270 0.1292 0.4246 0.125 Uiso 1 1 calc R
H16C H -0.0421 0.1379 0.4054 0.125 Uiso 1 1 calc R
C163 C -0.0559(5) 0.1444(4) 0.5014(4) 0.093(3) Uani 1 1 d .
H16D H -0.0602 0.1089 0.5051 0.140 Uiso 1 1 calc R
H16E H -0.0908 0.1573 0.4741 0.140 Uiso 1 1 calc R
H16F H -0.0514 0.1607 0.5350 0.140 Uiso 1 1 calc R
C17 C 0.0993(4) 0.1951(3) 0.5960(3) 0.054(2) Uani 1 1 d .
C171 C 0.0498(4) 0.2196(4) 0.6113(3) 0.073(3) Uani 1 1 d .
H17A H 0.0464 0.2543 0.6009 0.109 Uiso 1 1 calc R
H17B H 0.0589 0.2172 0.6494 0.109 Uiso 1 1 calc R
H17C H 0.0127 0.2028 0.5932 0.109 Uiso 1 1 calc R
C18 C 0.1321(3) 0.1582(3) 0.6326(3) 0.055(2) Uani 1 1 d .
H18 H 0.1256 0.1580 0.6652 0.066 Uiso 1 1 calc R
C19 C 0.1719(3) 0.1225(3) 0.6282(3) 0.051(2) Uani 1 1 d .
C191 C 0.1866(4) 0.0811(4) 0.6705(3) 0.072(3) Uani 1 1 d .
H19A H 0.1795 0.0489 0.6532 0.108 Uiso 1 1 calc R
H19B H 0.1617 0.0847 0.6922 0.108 Uiso 1 1 calc R
H19C H 0.2277 0.0837 0.6929 0.108 Uiso 1 1 calc R
N2 N 0.1973(3) 0.1212(2) 0.5896(2) 0.0491(16) Uani 1 1 d .
C21 C 0.2287(3) 0.0754(3) 0.5856(3) 0.0478(19) Uani 1 1 d .
C22 C 0.1979(3) 0.0395(3) 0.5481(3) 0.053(2) Uani 1 1 d .
C23 C 0.2291(4) -0.0037(3) 0.5433(4) 0.075(3) Uani 1 1 d .
H23 H 0.2092 -0.0286 0.5193 0.090 Uiso 1 1 calc R
C24 C 0.2886(5) -0.0104(4) 0.5734(4) 0.084(3) Uani 1 1 d .
H24 H 0.3088 -0.0392 0.5694 0.101 Uiso 1 1 calc R
C25 C 0.3174(4) 0.0263(4) 0.6092(4) 0.070(3) Uani 1 1 d .
H25 H 0.3575 0.0218 0.6292 0.084 Uiso 1 1 calc R
C26 C 0.2890(4) 0.0704(3) 0.6171(3) 0.056(2) Uani 1 1 d .
C221 C 0.1335(4) 0.0455(3) 0.5134(4) 0.068(2) Uani 1 1 d .
H221 H 0.1231 0.0809 0.5152 0.081 Uiso 1 1 calc R
C222 C 0.0940(5) 0.0150(5) 0.5361(5) 0.119(5) Uani 1 1 d .
H22A H 0.0530 0.0195 0.5140 0.179 Uiso 1 1 calc R
H22B H 0.0995 0.0261 0.5719 0.179 Uiso 1 1 calc R
H22C H 0.1043 -0.0199 0.5367 0.179 Uiso 1 1 calc R
C223 C 0.1228(5) 0.0338(4) 0.4550(4) 0.092(3) Uani 1 1 d .
H22D H 0.0814 0.0387 0.4345 0.139 Uiso 1 1 calc R
H22E H 0.1336 -0.0005 0.4517 0.139 Uiso 1 1 calc R
H22F H 0.1467 0.0556 0.4418 0.139 Uiso 1 1 calc R
C261 C 0.3241(3) 0.1104(3) 0.6562(3) 0.061(2) Uani 1 1 d .
H261 H 0.2960 0.1359 0.6596 0.073 Uiso 1 1 calc R
C262 C 0.3695(4) 0.1359(4) 0.6356(4) 0.076(3) Uani 1 1 d .
H26A H 0.3912 0.1608 0.6611 0.114 Uiso 1 1 calc R
H26B H 0.3490 0.1518 0.6018 0.114 Uiso 1 1 calc R
H26C H 0.3967 0.1113 0.6311 0.114 Uiso 1 1 calc R
C263 C 0.3568(4) 0.0878(4) 0.7127(4) 0.094(4) Uani 1 1 d .
H26D H 0.3790 0.1138 0.7363 0.142 Uiso 1 1 calc R
H26E H 0.3835 0.0619 0.7099 0.142 Uiso 1 1 calc R
H26F H 0.3280 0.0739 0.7267 0.142 Uiso 1 1 calc R
N3 N 0.2201(3) 0.1443(2) 0.3379(2) 0.0467(15) Uani 1 1 d .
C31 C 0.1986(4) 0.0935(3) 0.3409(3) 0.052(2) Uani 1 1 d .
C32 C 0.1369(4) 0.0833(3) 0.3148(3) 0.060(2) Uani 1 1 d .
C33 C 0.1173(5) 0.0351(4) 0.3161(4) 0.075(3) Uani 1 1 d .
H33 H 0.0771 0.0278 0.2990 0.090 Uiso 1 1 calc R
C34 C 0.1559(5) -0.0032(4) 0.3423(4) 0.079(3) Uani 1 1 d .
H34 H 0.1419 -0.0358 0.3421 0.095 Uiso 1 1 calc R
C35 C 0.2156(5) 0.0077(3) 0.3687(4) 0.072(3) Uani 1 1 d .
H35 H 0.2414 -0.0178 0.3866 0.087 Uiso 1 1 calc R
C36 C 0.2377(4) 0.0561(3) 0.3690(3) 0.058(2) Uani 1 1 d .
C321 C 0.0923(4) 0.1222(4) 0.2846(4) 0.077(3) Uani 1 1 d .
H321 H 0.1130 0.1545 0.2888 0.093 Uiso 1 1 calc R
C322 C 0.0404(4) 0.1282(4) 0.3053(4) 0.092(3) Uani 1 1 d .
H32A H 0.0138 0.1538 0.2850 0.138 Uiso 1 1 calc R
H32B H 0.0554 0.1377 0.3425 0.138 Uiso 1 1 calc R
H32C H 0.0192 0.0970 0.3015 0.138 Uiso 1 1 calc R
C323 C 0.0663(6) 0.1104(6) 0.2240(4) 0.137(6) Uani 1 1 d .
H32D H 0.0388 0.1364 0.2060 0.205 Uiso 1 1 calc R
H32E H 0.0458 0.0787 0.2187 0.205 Uiso 1 1 calc R
H32F H 0.0981 0.1088 0.2095 0.205 Uiso 1 1 calc R
C361 C 0.3040(4) 0.0653(3) 0.3972(3) 0.056(2) Uani 1 1 d .
H361 H 0.3088 0.1010 0.4066 0.068 Uiso 1 1 calc R
C362 C 0.3309(4) 0.0357(4) 0.4493(4) 0.076(3) Uani 1 1 d .
H36A H 0.3726 0.0437 0.4651 0.114 Uiso 1 1 calc R
H36B H 0.3264 0.0004 0.4418 0.114 Uiso 1 1 calc R
H36C H 0.3108 0.0445 0.4739 0.114 Uiso 1 1 calc R
C363 C 0.3388(4) 0.0554(4) 0.3600(4) 0.082(3) Uani 1 1 d .
H36D H 0.3804 0.0616 0.3788 0.122 Uiso 1 1 calc R
H36E H 0.3248 0.0773 0.3295 0.122 Uiso 1 1 calc R
H36F H 0.3334 0.0211 0.3482 0.122 Uiso 1 1 calc R
C37 C 0.2281(3) 0.1559(3) 0.2912(3) 0.051(2) Uani 1 1 d .
C371 C 0.2260(4) 0.1156(4) 0.2508(3) 0.075(3) Uani 1 1 d .
H37A H 0.2354 0.0838 0.2686 0.112 Uiso 1 1 calc R
H37B H 0.2546 0.1231 0.2336 0.112 Uiso 1 1 calc R
H37C H 0.1868 0.1143 0.2243 0.112 Uiso 1 1 calc R
C38 C 0.2369(4) 0.2047(3) 0.2758(3) 0.055(2) Uani 1 1 d .
H38 H 0.2502 0.2061 0.2467 0.065 Uiso 1 1 calc R
C39 C 0.2294(3) 0.2518(3) 0.2962(3) 0.049(2) Uani 1 1 d .
C391 C 0.2296(4) 0.2961(3) 0.2622(3) 0.067(3) Uani 1 1 d .
H39A H 0.2028 0.3211 0.2668 0.101 Uiso 1 1 calc R
H39B H 0.2169 0.2859 0.2252 0.101 Uiso 1 1 calc R
H39C H 0.2692 0.3097 0.2725 0.101 Uiso 1 1 calc R
N4 N 0.2207(3) 0.2574(2) 0.3439(2) 0.0459(15) Uani 1 1 d .
C41 C 0.2029(4) 0.3065(3) 0.3557(3) 0.052(2) Uani 1 1 d .
C42 C 0.2445(4) 0.3442(3) 0.3786(3) 0.062(2) Uani 1 1 d .
C43 C 0.2238(5) 0.3895(4) 0.3915(5) 0.093(4) Uani 1 1 d .
H43 H 0.2509 0.4150 0.4068 0.112 Uiso 1 1 calc R
C44 C 0.1640(5) 0.3974(4) 0.3824(5) 0.112(4) Uani 1 1 d .
H44 H 0.1510 0.4280 0.3914 0.134 Uiso 1 1 calc R
C45 C 0.1240(5) 0.3602(4) 0.3600(5) 0.102(4) Uani 1 1 d .
H45 H 0.0838 0.3658 0.3543 0.123 Uiso 1 1 calc R
C46 C 0.1414(3) 0.3143(3) 0.3455(3) 0.055(2) Uani 1 1 d .
C421 C 0.3106(4) 0.3382(3) 0.3882(3) 0.065(2) Uani 1 1 d .
H421 H 0.3177 0.3046 0.3764 0.079 Uiso 1 1 calc R
C422 C 0.3473(4) 0.3441(4) 0.4473(3) 0.072(3) Uani 1 1 d .
H42A H 0.3888 0.3395 0.4524 0.108 Uiso 1 1 calc R
H42B H 0.3350 0.3193 0.4678 0.108 Uiso 1 1 calc R
H42C H 0.3412 0.3771 0.4592 0.108 Uiso 1 1 calc R
C423 C 0.3338(5) 0.3780(4) 0.3575(4) 0.093(3) Uani 1 1 d .
H42D H 0.3756 0.3728 0.3643 0.139 Uiso 1 1 calc R
H42E H 0.3278 0.4110 0.3694 0.139 Uiso 1 1 calc R
H42F H 0.3123 0.3750 0.3197 0.139 Uiso 1 1 calc R
C461 C 0.0954(4) 0.2746(4) 0.3186(3) 0.066(2) Uani 1 1 d .
H461 H 0.1140 0.2417 0.3295 0.079 Uiso 1 1 calc R
C462 C 0.0769(5) 0.2781(4) 0.2568(4) 0.094(3) Uani 1 1 d .
H46A H 0.0485 0.2521 0.2405 0.141 Uiso 1 1 calc R
H46B H 0.1115 0.2740 0.2464 0.141 Uiso 1 1 calc R
H46C H 0.0591 0.3103 0.2450 0.141 Uiso 1 1 calc R
C463 C 0.0385(4) 0.2768(4) 0.3347(4) 0.085(3) Uani 1 1 d .
H46D H 0.0117 0.2504 0.3168 0.128 Uiso 1 1 calc R
H46E H 0.0192 0.3087 0.3243 0.128 Uiso 1 1 calc R
H46F H 0.0495 0.2728 0.3728 0.128 Uiso 1 1 calc R
O5 O 0.3379(2) 0.1996(2) 0.4290(2) 0.0532(14) Uani 1 1 d .
C51 C 0.3681(3) 0.1996(3) 0.3900(3) 0.053(2) Uani 1 1 d .
H51A H 0.3606 0.2309 0.3700 0.064 Uiso 1 1 calc R
H51B H 0.3536 0.1721 0.3648 0.064 Uiso 1 1 calc R
C52 C 0.4326(4) 0.1937(5) 0.4195(4) 0.112(5) Uani 1 1 d .
H52A H 0.4560 0.2142 0.4037 0.134 Uiso 1 1 calc R
H52B H 0.4448 0.1589 0.4198 0.134 Uiso 1 1 calc R
C53 C 0.4392(4) 0.2115(5) 0.4753(4) 0.095(4) Uani 1 1 d .
H53A H 0.4735 0.1961 0.5019 0.114 Uiso 1 1 calc R
H53B H 0.4435 0.2478 0.4781 0.114 Uiso 1 1 calc R
C54 C 0.3838(4) 0.1954(4) 0.4822(3) 0.082(3) Uani 1 1 d .
H54A H 0.3743 0.2168 0.5078 0.099 Uiso 1 1 calc R
H54B H 0.3870 0.1610 0.4949 0.099 Uiso 1 1 calc R
Y6 Y 0.68301(3) 0.20423(2) 0.03761(2) 0.02187(14) Uani 1 1 d .
Y8 Y 0.64638(3) 0.20567(3) 0.16693(3) 0.03818(18) Uani 1 1 d .
Cl6 Cl 0.74791(9) 0.19708(9) 0.14707(8) 0.0645(6) Uani 1 1 d .
Cl7 Cl 0.61685(11) 0.14496(8) 0.08088(8) 0.0647(6) Uani 1 1 d .
Cl8 Cl 0.63096(11) 0.27230(8) 0.08717(8) 0.0612(6) Uani 1 1 d .
Cl9 Cl 0.62400(9) 0.25021(7) -0.04850(7) 0.0558(5) Uani 1 1 d .
N6 N 0.7760(3) 0.2185(2) 0.0297(2) 0.0444(15) Uani 1 1 d .
C61 C 0.8222(3) 0.2472(3) 0.0693(3) 0.048(2) Uani 1 1 d .
C62 C 0.8149(4) 0.2983(3) 0.0765(3) 0.051(2) Uani 1 1 d .
C63 C 0.8603(4) 0.3240(4) 0.1143(4) 0.069(3) Uani 1 1 d .
H63 H 0.8561 0.3581 0.1198 0.083 Uiso 1 1 calc R
C64 C 0.9122(4) 0.2990(4) 0.1443(3) 0.072(3) Uani 1 1 d .
H64 H 0.9431 0.3169 0.1688 0.086 Uiso 1 1 calc R
C65 C 0.9185(4) 0.2488(4) 0.1382(3) 0.066(3) Uani 1 1 d .
H65 H 0.9532 0.2327 0.1593 0.079 Uiso 1 1 calc R
C66 C 0.8737(4) 0.2210(3) 0.1007(3) 0.059(2) Uani 1 1 d .
C621 C 0.7588(4) 0.3275(3) 0.0429(3) 0.063(2) Uani 1 1 d .
H621 H 0.7262 0.3031 0.0307 0.076 Uiso 1 1 calc R
C622 C 0.7400(4) 0.3664(4) 0.0744(5) 0.100(4) Uani 1 1 d .
H62A H 0.7338 0.3510 0.1048 0.150 Uiso 1 1 calc R
H62B H 0.7035 0.3818 0.0520 0.150 Uiso 1 1 calc R
H62C H 0.7705 0.3916 0.0866 0.150 Uiso 1 1 calc R
C623 C 0.7669(6) 0.3497(5) -0.0071(5) 0.125(5) Uani 1 1 d .
H62D H 0.7783 0.3236 -0.0267 0.187 Uiso 1 1 calc R
H62E H 0.7975 0.3750 0.0032 0.187 Uiso 1 1 calc R
H62F H 0.7301 0.3645 -0.0293 0.187 Uiso 1 1 calc R
C661 C 0.8838(4) 0.1661(4) 0.0951(4) 0.072(3) Uani 1 1 d .
H661 H 0.8487 0.1528 0.0668 0.086 Uiso 1 1 calc R
C662 C 0.8907(5) 0.1372(4) 0.1463(4) 0.100(4) Uani 1 1 d .
H66A H 0.8962 0.1022 0.1407 0.150 Uiso 1 1 calc R
H66B H 0.8555 0.1415 0.1557 0.150 Uiso 1 1 calc R
H66C H 0.9247 0.1497 0.1748 0.150 Uiso 1 1 calc R
C663 C 0.9387(5) 0.1560(4) 0.0784(4) 0.103(4) Uani 1 1 d .
H66D H 0.9432 0.1205 0.0748 0.154 Uiso 1 1 calc R
H66E H 0.9738 0.1691 0.1052 0.154 Uiso 1 1 calc R
H66F H 0.9333 0.1721 0.0446 0.154 Uiso 1 1 calc R
C67 C 0.7850(3) 0.2073(3) -0.0166(3) 0.048(2) Uani 1 1 d .
C671 C 0.8342(4) 0.2325(4) -0.0299(3) 0.068(3) Uani 1 1 d .
H67A H 0.8174 0.2546 -0.0599 0.103 Uiso 1 1 calc R
H67B H 0.8584 0.2077 -0.0387 0.103 Uiso 1 1 calc R
H67C H 0.8582 0.2516 0.0006 0.103 Uiso 1 1 calc R
C68 C 0.7530(3) 0.1709(3) -0.0525(3) 0.048(2) Uani 1 1 d .
H68 H 0.7599 0.1712 -0.0850 0.057 Uiso 1 1 calc R
C69 C 0.7132(3) 0.1347(3) -0.0498(3) 0.0427(18) Uani 1 1 d .
C691 C 0.6994(4) 0.0934(3) -0.0917(3) 0.054(2) Uani 1 1 d .
H69A H 0.7073 0.0613 -0.0742 0.080 Uiso 1 1 calc R
H69B H 0.7239 0.0975 -0.1136 0.080 Uiso 1 1 calc R
H69C H 0.6581 0.0952 -0.1139 0.080 Uiso 1 1 calc R
N7 N 0.6873(3) 0.1331(2) -0.0124(2) 0.0421(15) Uani 1 1 d .
C71 C 0.6544(3) 0.0873(3) -0.0080(3) 0.0442(18) Uani 1 1 d .
C72 C 0.5940(3) 0.0818(3) -0.0372(3) 0.0404(17) Uani 1 1 d .
C73 C 0.5654(4) 0.0391(3) -0.0287(3) 0.058(2) Uani 1 1 d .
H73 H 0.5249 0.0350 -0.0477 0.070 Uiso 1 1 calc R
C74 C 0.5951(4) 0.0023(3) 0.0071(4) 0.067(2) Uani 1 1 d .
H74 H 0.5754 -0.0266 0.0114 0.080 Uiso 1 1 calc R
C75 C 0.6547(4) 0.0093(3) 0.0364(4) 0.068(3) Uani 1 1 d .
H75 H 0.6747 -0.0150 0.0613 0.081 Uiso 1 1 calc R
C76 C 0.6856(4) 0.0514(3) 0.0297(3) 0.057(2) Uani 1 1 d .
C721 C 0.5593(4) 0.1209(3) -0.0781(3) 0.053(2) Uani 1 1 d .
H721 H 0.5873 0.1467 -0.0813 0.063 Uiso 1 1 calc R
C722 C 0.5290(4) 0.0971(3) -0.1338(3) 0.076(3) Uani 1 1 d .
H72A H 0.5083 0.1226 -0.1588 0.114 Uiso 1 1 calc R
H72B H 0.5011 0.0719 -0.1314 0.114 Uiso 1 1 calc R
H72C H 0.5587 0.0819 -0.1458 0.114 Uiso 1 1 calc R
C723 C 0.5114(4) 0.1464(4) -0.0596(4) 0.078(3) Uani 1 1 d .
H72D H 0.4903 0.1710 -0.0857 0.116 Uiso 1 1 calc R
H72E H 0.5303 0.1625 -0.0256 0.116 Uiso 1 1 calc R
H72F H 0.4838 0.1215 -0.0560 0.116 Uiso 1 1 calc R
C761 C 0.7519(4) 0.0569(4) 0.0625(4) 0.076(3) Uani 1 1 d .
H761 H 0.7619 0.0925 0.0609 0.091 Uiso 1 1 calc R
C762 C 0.7654(4) 0.0444(4) 0.1206(4) 0.083(3) Uani 1 1 d .
H76A H 0.7416 0.0651 0.1351 0.125 Uiso 1 1 calc R
H76B H 0.8069 0.0504 0.1400 0.125 Uiso 1 1 calc R
H76C H 0.7563 0.0097 0.1240 0.125 Uiso 1 1 calc R
C763 C 0.7908(5) 0.0276(6) 0.0381(5) 0.131(6) Uani 1 1 d .
H76D H 0.7814 0.0371 0.0012 0.197 Uiso 1 1 calc R
H76E H 0.7835 -0.0077 0.0402 0.197 Uiso 1 1 calc R
H76F H 0.8320 0.0347 0.0575 0.197 Uiso 1 1 calc R
N8 N 0.6623(3) 0.1518(2) 0.2402(2) 0.0483(16) Uani 1 1 d .
C81 C 0.6845(4) 0.1020(3) 0.2354(3) 0.053(2) Uani 1 1 d .
C82 C 0.6450(4) 0.0645(3) 0.2051(3) 0.055(2) Uani 1 1 d .
C83 C 0.6690(5) 0.0173(3) 0.2015(4) 0.073(3) Uani 1 1 d .
H83 H 0.6440 -0.0079 0.1818 0.088 Uiso 1 1 calc R
C84 C 0.7289(6) 0.0072(4) 0.2264(4) 0.086(3) Uani 1 1 d .
H84 H 0.7440 -0.0243 0.2228 0.104 Uiso 1 1 calc R
C85 C 0.7660(4) 0.0438(4) 0.2563(4) 0.074(3) Uani 1 1 d .
H85 H 0.8061 0.0362 0.2735 0.089 Uiso 1 1 calc R
C86 C 0.7458(4) 0.0920(3) 0.2621(3) 0.061(2) Uani 1 1 d .
C821 C 0.5790(4) 0.0732(3) 0.1788(3) 0.065(2) Uani 1 1 d .
H821 H 0.5732 0.1093 0.1720 0.078 Uiso 1 1 calc R
C822 C 0.5511(5) 0.0465(4) 0.1251(4) 0.081(3) Uani 1 1 d .
H82A H 0.5094 0.0544 0.1105 0.121 Uiso 1 1 calc R
H82B H 0.5560 0.0108 0.1302 0.121 Uiso 1 1 calc R
H82C H 0.5705 0.0574 0.1006 0.121 Uiso 1 1 calc R
C823 C 0.5457(5) 0.0586(5) 0.2179(4) 0.106(4) Uani 1 1 d .
H82D H 0.5037 0.0647 0.2009 0.159 Uiso 1 1 calc R
H82E H 0.5605 0.0786 0.2499 0.159 Uiso 1 1 calc R
H82F H 0.5522 0.0237 0.2270 0.159 Uiso 1 1 calc R
C861 C 0.7880(4) 0.1304(4) 0.2960(4) 0.083(3) Uani 1 1 d .
H861 H 0.7663 0.1620 0.2943 0.099 Uiso 1 1 calc R
C862 C 0.8411(5) 0.1402(4) 0.2781(4) 0.096(3) Uani 1 1 d .
H86A H 0.8665 0.1650 0.3010 0.144 Uiso 1 1 calc R
H86B H 0.8272 0.1523 0.2417 0.144 Uiso 1 1 calc R
H86C H 0.8631 0.1096 0.2801 0.144 Uiso 1 1 calc R
C863 C 0.8131(6) 0.1133(7) 0.3548(4) 0.170(8) Uani 1 1 d .
H86D H 0.8396 0.1386 0.3759 0.255 Uiso 1 1 calc R
H86E H 0.8346 0.0824 0.3570 0.255 Uiso 1 1 calc R
H86F H 0.7809 0.1082 0.3682 0.255 Uiso 1 1 calc R
C87 C 0.6529(4) 0.1633(3) 0.2865(3) 0.054(2) Uani 1 1 d .
C871 C 0.6543(5) 0.1215(3) 0.3264(3) 0.077(3) Uani 1 1 d .
H87A H 0.6148 0.1162 0.3273 0.116 Uiso 1 1 calc R
H87B H 0.6805 0.1309 0.3615 0.116 Uiso 1 1 calc R
H87C H 0.6685 0.0910 0.3155 0.116 Uiso 1 1 calc R
C88 C 0.6424(4) 0.2110(3) 0.3019(3) 0.051(2) Uani 1 1 d .
H88 H 0.6275 0.2119 0.3301 0.061 Uiso 1 1 calc R
C89 C 0.6505(3) 0.2578(3) 0.2820(3) 0.049(2) Uani 1 1 d .
C891 C 0.6482(4) 0.3016(3) 0.3169(3) 0.060(2) Uani 1 1 d .
H89A H 0.6751 0.3272 0.3139 0.090 Uiso 1 1 calc R
H89B H 0.6595 0.2907 0.3536 0.090 Uiso 1 1 calc R
H89C H 0.6083 0.3148 0.3056 0.090 Uiso 1 1 calc R
N9 N 0.6602(3) 0.2648(2) 0.2353(2) 0.0436(15) Uani 1 1 d .
C91 C 0.6778(4) 0.3146(3) 0.2238(3) 0.048(2) Uani 1 1 d .
C92 C 0.6352(4) 0.3523(3) 0.2017(3) 0.054(2) Uani 1 1 d .
C93 C 0.6552(5) 0.3989(3) 0.1911(4) 0.074(3) Uani 1 1 d .
H93 H 0.6278 0.4243 0.1760 0.089 Uiso 1 1 calc R
C94 C 0.7159(5) 0.4081(4) 0.2028(4) 0.084(3) Uani 1 1 d .
H94 H 0.7287 0.4395 0.1959 0.101 Uiso 1 1 calc R
C95 C 0.7570(4) 0.3705(4) 0.2246(4) 0.070(3) Uani 1 1 d .
H95 H 0.7973 0.3770 0.2320 0.084 Uiso 1 1 calc R
C96 C 0.7396(4) 0.3237(3) 0.2357(3) 0.059(2) Uani 1 1 d .
C921 C 0.5684(4) 0.3454(3) 0.1900(3) 0.058(2) Uani 1 1 d .
H921 H 0.5620 0.3114 0.2012 0.069 Uiso 1 1 calc R
C922 C 0.5429(4) 0.3832(4) 0.2212(3) 0.078(3) Uani 1 1 d .
H92A H 0.5010 0.3772 0.2127 0.116 Uiso 1 1 calc R
H92B H 0.5490 0.4169 0.2111 0.116 Uiso 1 1 calc R
H92C H 0.5630 0.3789 0.2591 0.116 Uiso 1 1 calc R
C923 C 0.5330(4) 0.3506(4) 0.1308(3) 0.083(3) Uani 1 1 d .
H92D H 0.4914 0.3455 0.1250 0.124 Uiso 1 1 calc R
H92E H 0.5463 0.3259 0.1110 0.124 Uiso 1 1 calc R
H92F H 0.5388 0.3836 0.1188 0.124 Uiso 1 1 calc R
C961 C 0.7854(4) 0.2838(3) 0.2612(3) 0.059(2) Uani 1 1 d .
H961 H 0.7664 0.2512 0.2492 0.071 Uiso 1 1 calc R
C962 C 0.8040(4) 0.2846(4) 0.3221(3) 0.078(3) Uani 1 1 d .
H96A H 0.8329 0.2586 0.3369 0.116 Uiso 1 1 calc R
H96B H 0.7697 0.2791 0.3325 0.116 Uiso 1 1 calc R
H96C H 0.8213 0.3167 0.3353 0.116 Uiso 1 1 calc R
C963 C 0.8420(4) 0.2863(4) 0.2448(4) 0.086(3) Uani 1 1 d .
H96D H 0.8688 0.2597 0.2624 0.129 Uiso 1 1 calc R
H96E H 0.8613 0.3181 0.2554 0.129 Uiso 1 1 calc R
H96F H 0.8307 0.2825 0.2066 0.129 Uiso 1 1 calc R
O10 O 0.5436(2) 0.2074(2) 0.14798(19) 0.0564(15) Uani 1 1 d .
C101 C 0.4979(7) 0.2191(7) 0.0932(7) 0.047(4) Uiso 0.50 1 d P
C102 C 0.4401(7) 0.2190(6) 0.1013(6) 0.048(4) Uiso 0.50 1 d P
C103 C 0.4518(8) 0.1785(7) 0.1520(7) 0.050(4) Uiso 0.50 1 d P
C104 C 0.5121(4) 0.2037(3) 0.1878(4) 0.063(2) Uiso 1 1 d .
C105 C 0.5005(7) 0.1964(6) 0.0931(6) 0.038(4) Uiso 0.50 1 d P
C106 C 0.4435(11) 0.1896(10) 0.0935(10) 0.096(7) Uiso 0.50 1 d P
C107 C 0.4432(10) 0.2016(9) 0.1557(9) 0.077(6) Uiso 0.50 1 d P
C291 C 0.4405(6) 0.3216(5) 0.7881(5) 0.088(3) Uani 1 1 d .
C292 C 0.3900(5) 0.2951(5) 0.7584(4) 0.083(3) Uani 1 1 d .
H292 H 0.3554 0.3122 0.7388 0.100 Uiso 1 1 calc R
C293 C 0.3910(5) 0.2432(5) 0.7580(4) 0.101(4) Uani 1 1 d .
H293 H 0.3572 0.2256 0.7373 0.121 Uiso 1 1 calc R
C294 C 0.4400(5) 0.2179(5) 0.7869(4) 0.096(3) Uani 1 1 d .
H294 H 0.4389 0.1830 0.7874 0.115 Uiso 1 1 calc R
C295 C 0.4917(5) 0.2421(5) 0.8159(4) 0.082(3) Uani 1 1 d .
H295 H 0.5261 0.2244 0.8346 0.098 Uiso 1 1 calc R
C296 C 0.4904(5) 0.2952(5) 0.8161(4) 0.093(3) Uani 1 1 d .
H296 H 0.5246 0.3127 0.8359 0.112 Uiso 1 1 calc R
C297 C 0.4406(7) 0.3755(5) 0.7874(6) 0.143(5) Uani 1 1 d .
H29A H 0.4138 0.3879 0.8045 0.215 Uiso 1 1 calc R
H29B H 0.4278 0.3870 0.7509 0.215 Uiso 1 1 calc R
H29C H 0.4801 0.3876 0.8062 0.215 Uiso 1 1 calc R
C491 C 0.4744(4) 0.9581(3) 0.5858(4) 0.069(3) Uani 1 1 d .
C492 C 0.4337(5) 0.9243(4) 0.5905(5) 0.087(3) Uani 1 1 d .
H492 H 0.4188 0.9272 0.6186 0.105 Uiso 1 1 calc R
C493 C 0.4146(4) 0.8860(4) 0.5542(6) 0.094(4) Uani 1 1 d .
H493 H 0.3875 0.8626 0.5584 0.113 Uiso 1 1 calc R
C494 C 0.4347(6) 0.8818(5) 0.5122(5) 0.104(4) Uani 1 1 d .
H494 H 0.4207 0.8563 0.4870 0.125 Uiso 1 1 calc R
C495 C 0.4763(6) 0.9159(6) 0.5074(5) 0.117(4) Uani 1 1 d .
H495 H 0.4904 0.9135 0.4788 0.141 Uiso 1 1 calc R
C496 C 0.4970(5) 0.9536(4) 0.5451(5) 0.089(3) Uani 1 1 d .
H496 H 0.5261 0.9758 0.5427 0.106 Uiso 1 1 calc R
C497 C 0.4980(6) 1.0008(4) 0.6266(5) 0.122(4) Uani 1 1 d .
H49A H 0.4667 1.0246 0.6231 0.182 Uiso 1 1 calc R
H49B H 0.5306 1.0172 0.6198 0.182 Uiso 1 1 calc R
H49C H 0.5116 0.9871 0.6623 0.182 Uiso 1 1 calc R
C591 C 0.3560(6) 0.4595(4) 0.6595(5) 0.104(4) Uani 1 1 d .
C592 C 0.3656(7) 0.4596(5) 0.6156(6) 0.117(5) Uani 1 1 d .
H592 H 0.3884 0.4855 0.6091 0.141 Uiso 1 1 calc R
C593 C 0.3428(7) 0.4215(5) 0.5751(5) 0.124(5) Uani 1 1 d .
H593 H 0.3488 0.4224 0.5422 0.148 Uiso 1 1 calc R
C594 C 0.3114(6) 0.3835(5) 0.5894(9) 0.172(9) Uani 1 1 d .
H594 H 0.2948 0.3559 0.5679 0.206 Uiso 1 1 calc R
C595 C 0.3075(11) 0.3931(15) 0.6461(14) 0.37(3) Uani 1 1 d .
H595 H 0.3039 0.3666 0.6677 0.443 Uiso 1 1 calc R
C596 C 0.3090(19) 0.4285(14) 0.658(2) 0.57(5) Uani 1 1 d .
H596 H 0.2784 0.4409 0.6690 0.679 Uiso 1 1 calc R
C597 C 0.3711(8) 0.4992(4) 0.7012(5) 0.158(7) Uani 1 1 d .
H59A H 0.4050 0.4888 0.7312 0.238 Uiso 1 1 calc R
H59B H 0.3377 0.5048 0.7129 0.238 Uiso 1 1 calc R
H59C H 0.3804 0.5298 0.6865 0.238 Uiso 1 1 calc R
C791 C 0.1328(8) 0.5670(7) 0.6033(8) 0.066(5) Uiso 0.50 1 d P
C792 C 0.1096(11) 0.5749(10) 0.6387(10) 0.108(8) Uiso 0.50 1 d P
H792 H 0.0828 0.6016 0.6312 0.129 Uiso 0.50 1 calc PR
C793 C 0.1167(14) 0.5520(11) 0.6846(12) 0.135(10) Uiso 0.50 1 d P
H793 H 0.0961 0.5599 0.7077 0.162 Uiso 0.50 1 calc PR
C794 C 0.1564(13) 0.5170(11) 0.6929(12) 0.124(9) Uiso 0.50 1 d P
H794 H 0.1632 0.4999 0.7251 0.149 Uiso 0.50 1 calc PR
C795 C 0.1893(13) 0.5004(11) 0.6649(11) 0.122(9) Uiso 0.50 1 d P
H795 H 0.2187 0.4757 0.6750 0.147 Uiso 0.50 1 calc PR
C796 C 0.1716(13) 0.5261(11) 0.6200(12) 0.137(10) Uiso 0.50 1 d P
H796 H 0.1879 0.5152 0.5947 0.164 Uiso 0.50 1 calc PR
C797 C 0.1143(13) 0.5849(11) 0.5613(12) 0.143(11) Uiso 0.50 1 d P
H79A H 0.0930 0.6152 0.5630 0.214 Uiso 0.50 1 calc PR
H79B H 0.0877 0.5618 0.5368 0.214 Uiso 0.50 1 calc PR
H79C H 0.1467 0.5928 0.5489 0.214 Uiso 0.50 1 calc PR
C991 C 0.0150(12) 0.0554(11) 0.6856(12) 0.124(9) Uiso 0.50 1 d P
C992 C 0.0507(9) 0.0027(7) 0.6930(8) 0.077(5) Uiso 0.50 1 d P
H992 H 0.0582 -0.0184 0.6680 0.092 Uiso 0.50 1 calc PR
C993 C 0.0656(11) -0.0007(9) 0.7447(10) 0.104(7) Uiso 0.50 1 d P
H993 H 0.0995 -0.0209 0.7562 0.125 Uiso 0.50 1 calc PR
C994 C 0.0541(13) 0.0116(11) 0.7876(13) 0.130(10) Uiso 0.50 1 d P
H994 H 0.0703 -0.0024 0.8217 0.156 Uiso 0.50 1 calc PR
C995 C 0.0167(18) 0.0463(15) 0.7735(16) 0.183(14) Uiso 0.50 1 d P
H995 H 0.0002 0.0573 0.7986 0.219 Uiso 0.50 1 calc PR
C996 C -0.0016(9) 0.0687(8) 0.7264(9) 0.085(6) Uiso 0.50 1 d P
H996 H -0.0278 0.0956 0.7216 0.102 Uiso 0.50 1 calc PR
C997 C 0.0024(12) 0.0622(10) 0.6358(11) 0.122(9) Uiso 0.50 1 d P
H99A H -0.0316 0.0839 0.6226 0.183 Uiso 0.50 1 calc PR
H99B H -0.0064 0.0304 0.6176 0.183 Uiso 0.50 1 calc PR
H99C H 0.0359 0.0773 0.6292 0.183 Uiso 0.50 1 calc PR
C981 C 0.0443(16) 0.4882(12) 0.4514(14) 0.148(11) Uiso 0.50 1 d P
C982 C -0.004(2) 0.5146(18) 0.4224(19) 0.223(19) Uiso 0.50 1 d P
C983 C 0.0381(14) 0.4781(12) 0.5170(13) 0.155(12) Uiso 0.50 1 d P
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'
Cl Cl 0.1484 0.1585 '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_3
N1 Y1 N2 82.2(2) .
N1 Y1 Cl4 95.07(16) .
N2 Y1 Cl4 91.16(16) .
N1 Y1 Cl2 145.26(16) .
N2 Y1 Cl2 84.34(16) .
Cl4 Y1 Cl2 117.12(8) .
N1 Y1 Cl1 83.65(16) .
N2 Y1 Cl1 115.71(16) .
Cl4 Y1 Cl1 152.51(8) .
Cl2 Y1 Cl1 73.71(7) .
N1 Y1 Cl3 123.18(17) .
N2 Y1 Cl3 154.42(16) .
Cl4 Y1 Cl3 83.77(7) .
Cl2 Y1 Cl3 75.89(7) .
Cl1 Y1 Cl3 74.31(7) .
N1 Y1 Y3 126.27(15) .
N2 Y1 Y3 125.50(16) .
Cl4 Y1 Y3 124.73(6) .
Cl2 Y1 Y3 44.67(4) .
Cl1 Y1 Y3 44.00(5) .
Cl3 Y1 Y3 44.62(4) .
O5 Y3 N3 92.3(2) .
O5 Y3 N4 90.7(2) .
N3 Y3 N4 80.7(2) .
O5 Y3 Cl1 157.48(13) .
N3 Y3 Cl1 103.45(16) .
N4 Y3 Cl1 107.53(16) .
O5 Y3 Cl3 86.69(14) .
N3 Y3 Cl3 177.44(16) .
N4 Y3 Cl3 97.00(15) .
Cl1 Y3 Cl3 78.21(7) .
O5 Y3 Cl2 83.80(14) .
N3 Y3 Cl2 103.43(16) .
N4 Y3 Cl2 173.22(16) .
Cl1 Y3 Cl2 77.00(7) .
Cl3 Y3 Cl2 78.79(7) .
O5 Y3 Y1 110.83(13) .
N3 Y3 Y1 135.67(15) .
N4 Y3 Y1 133.62(15) .
Cl1 Y3 Y1 46.85(5) .
Cl3 Y3 Y1 46.86(5) .
Cl2 Y3 Y1 46.14(5) .
Y3 Cl1 Y1 89.15(7) .
Y3 Cl2 Y1 89.20(6) .
Y3 Cl3 Y1 88.52(6) .
C17 N1 C11 116.0(7) .
C17 N1 Y1 120.4(5) .
C11 N1 Y1 122.7(5) .
C12 C11 C16 121.8(8) .
C12 C11 N1 119.9(7) .
C16 C11 N1 118.3(8) .
C11 C12 C13 118.6(8) .
C11 C12 C121 123.1(8) .
C13 C12 C121 118.2(9) .
C14 C13 C12 120.7(9) .
C14 C13 H13 119.6 .
C12 C13 H13 119.6 .
C13 C14 C15 120.7(9) .
C13 C14 H14 119.6 .
C15 C14 H14 119.6 .
C14 C15 C16 121.0(9) .
C14 C15 H15 119.5 .
C16 C15 H15 119.5 .
C15 C16 C11 117.0(9) .
C15 C16 C161 119.9(8) .
C11 C16 C161 123.1(7) .
C122 C121 C123 112.5(10) .
C122 C121 C12 112.2(9) .
C123 C121 C12 112.6(9) .
C122 C121 H121 106.3 .
C123 C121 H121 106.3 .
C12 C121 H121 106.3 .
C121 C122 H12A 109.5 .
C121 C122 H12B 109.5 .
H12A C122 H12B 109.5 .
C121 C122 H12C 109.5 .
H12A C122 H12C 109.5 .
H12B C122 H12C 109.5 .
C121 C123 H12D 109.5 .
C121 C123 H12E 109.5 .
H12D C123 H12E 109.5 .
C121 C123 H12F 109.5 .
H12D C123 H12F 109.5 .
H12E C123 H12F 109.5 .
C16 C161 C163 112.4(8) .
C16 C161 C162 112.0(8) .
C163 C161 C162 107.8(7) .
C16 C161 H161 108.1 .
C163 C161 H161 108.1 .
C162 C161 H161 108.1 .
C161 C162 H16A 109.5 .
C161 C162 H16B 109.5 .
H16A C162 H16B 109.5 .
C161 C162 H16C 109.5 .
H16A C162 H16C 109.5 .
H16B C162 H16C 109.5 .
C161 C163 H16D 109.5 .
C161 C163 H16E 109.5 .
H16D C163 H16E 109.5 .
C161 C163 H16F 109.5 .
H16D C163 H16F 109.5 .
H16E C163 H16F 109.5 .
N1 C17 C18 123.9(7) .
N1 C17 C171 121.6(7) .
C18 C17 C171 114.4(7) .
C17 C171 H17A 109.5 .
C17 C171 H17B 109.5 .
H17A C171 H17B 109.5 .
C17 C171 H17C 109.5 .
H17A C171 H17C 109.5 .
H17B C171 H17C 109.5 .
C19 C18 C17 131.2(7) .
C19 C18 H18 114.4 .
C17 C18 H18 114.4 .
N2 C19 C18 125.4(7) .
N2 C19 C191 119.2(7) .
C18 C19 C191 115.4(7) .
C19 C191 H19A 109.5 .
C19 C191 H19B 109.5 .
H19A C191 H19B 109.5 .
C19 C191 H19C 109.5 .
H19A C191 H19C 109.5 .
H19B C191 H19C 109.5 .
C19 N2 C21 116.8(6) .
C19 N2 Y1 120.2(5) .
C21 N2 Y1 122.4(4) .
C22 C21 C26 122.9(7) .
C22 C21 N2 118.0(7) .
C26 C21 N2 119.1(7) .
C23 C22 C21 117.5(8) .
C23 C22 C221 119.7(8) .
C21 C22 C221 122.8(7) .
C24 C23 C22 121.8(9) .
C24 C23 H23 119.1 .
C22 C23 H23 119.1 .
C25 C24 C23 118.6(9) .
C25 C24 H24 120.7 .
C23 C24 H24 120.7 .
C24 C25 C26 123.1(8) .
C24 C25 H25 118.5 .
C26 C25 H25 118.5 .
C21 C26 C25 116.1(8) .
C21 C26 C261 123.6(8) .
C25 C26 C261 120.2(8) .
C22 C221 C223 112.6(8) .
C22 C221 C222 110.1(8) .
C223 C221 C222 112.7(8) .
C22 C221 H221 107.1 .
C223 C221 H221 107.1 .
C222 C221 H221 107.1 .
C221 C222 H22A 109.5 .
C221 C222 H22B 109.5 .
H22A C222 H22B 109.5 .
C221 C222 H22C 109.5 .
H22A C222 H22C 109.5 .
H22B C222 H22C 109.5 .
C221 C223 H22D 109.5 .
C221 C223 H22E 109.5 .
H22D C223 H22E 109.5 .
C221 C223 H22F 109.5 .
H22D C223 H22F 109.5 .
H22E C223 H22F 109.5 .
C26 C261 C262 111.2(7) .
C26 C261 C263 111.3(7) .
C262 C261 C263 109.4(7) .
C26 C261 H261 108.2 .
C262 C261 H261 108.2 .
C263 C261 H261 108.2 .
C261 C262 H26A 109.5 .
C261 C262 H26B 109.5 .
H26A C262 H26B 109.5 .
C261 C262 H26C 109.5 .
H26A C262 H26C 109.5 .
H26B C262 H26C 109.5 .
C261 C263 H26D 109.5 .
C261 C263 H26E 109.5 .
H26D C263 H26E 109.5 .
C261 C263 H26F 109.5 .
H26D C263 H26F 109.5 .
H26E C263 H26F 109.5 .
C37 N3 C31 115.0(6) .
C37 N3 Y3 126.4(5) .
C31 N3 Y3 118.5(4) .
C36 C31 C32 121.2(8) .
C36 C31 N3 120.6(7) .
C32 C31 N3 118.3(7) .
C33 C32 C31 118.1(8) .
C33 C32 C321 118.1(8) .
C31 C32 C321 123.8(8) .
C32 C33 C34 121.6(9) .
C32 C33 H33 119.2 .
C34 C33 H33 119.2 .
C35 C34 C33 119.4(9) .
C35 C34 H34 120.3 .
C33 C34 H34 120.3 .
C34 C35 C36 121.2(9) .
C34 C35 H35 119.4 .
C36 C35 H35 119.4 .
C35 C36 C31 118.4(8) .
C35 C36 C361 118.8(8) .
C31 C36 C361 122.8(7) .
C32 C321 C322 113.3(9) .
C32 C321 C323 112.0(9) .
C322 C321 C323 108.0(8) .
C32 C321 H321 107.8 .
C322 C321 H321 107.8 .
C323 C321 H321 107.8 .
C321 C322 H32A 109.5 .
C321 C322 H32B 109.5 .
H32A C322 H32B 109.5 .
C321 C322 H32C 109.5 .
H32A C322 H32C 109.5 .
H32B C322 H32C 109.5 .
C321 C323 H32D 109.5 .
C321 C323 H32E 109.5 .
H32D C323 H32E 109.5 .
C321 C323 H32F 109.5 .
H32D C323 H32F 109.5 .
H32E C323 H32F 109.5 .
C363 C361 C36 111.2(7) .
C363 C361 C362 110.1(7) .
C36 C361 C362 114.0(7) .
C363 C361 H361 107.0 .
C36 C361 H361 107.0 .
C362 C361 H361 107.0 .
C361 C362 H36A 109.5 .
C361 C362 H36B 109.5 .
H36A C362 H36B 109.5 .
C361 C362 H36C 109.5 .
H36A C362 H36C 109.5 .
H36B C362 H36C 109.5 .
C361 C363 H36D 109.5 .
C361 C363 H36E 109.5 .
H36D C363 H36E 109.5 .
C361 C363 H36F 109.5 .
H36D C363 H36F 109.5 .
H36E C363 H36F 109.5 .
N3 C37 C38 124.1(7) .
N3 C37 C371 120.6(8) .
C38 C37 C371 115.3(7) .
C37 C371 H37A 109.5 .
C37 C371 H37B 109.5 .
H37A C371 H37B 109.5 .
C37 C371 H37C 109.5 .
H37A C371 H37C 109.5 .
H37B C371 H37C 109.5 .
C37 C38 C39 131.9(8) .
C37 C38 H38 114.0 .
C39 C38 H38 114.0 .
N4 C39 C38 122.4(7) .
N4 C39 C391 120.9(8) .
C38 C39 C391 116.7(7) .
C39 C391 H39A 109.5 .
C39 C391 H39B 109.5 .
H39A C391 H39B 109.5 .
C39 C391 H39C 109.5 .
H39A C391 H39C 109.5 .
H39B C391 H39C 109.5 .
C39 N4 C41 116.8(6) .
C39 N4 Y3 127.5(5) .
C41 N4 Y3 115.7(5) .
C42 C41 C46 120.9(8) .
C42 C41 N4 121.8(7) .
C46 C41 N4 117.2(7) .
C43 C42 C41 118.1(9) .
C43 C42 C421 119.2(8) .
C41 C42 C421 122.7(8) .
C44 C43 C42 121.6(10) .
C44 C43 H43 119.2 .
C42 C43 H43 119.2 .
C45 C44 C43 119.5(10) .
C45 C44 H44 120.2 .
C43 C44 H44 120.2 .
C44 C45 C46 122.0(10) .
C44 C45 H45 119.0 .
C46 C45 H45 119.0 .
C45 C46 C41 117.9(8) .
C45 C46 C461 120.5(8) .
C41 C46 C461 121.6(8) .
C42 C421 C422 111.2(8) .
C42 C421 C423 112.0(7) .
C422 C421 C423 106.8(7) .
C42 C421 H421 108.9 .
C422 C421 H421 108.9 .
C423 C421 H421 108.9 .
C421 C422 H42A 109.5 .
C421 C422 H42B 109.5 .
H42A C422 H42B 109.5 .
C421 C422 H42C 109.5 .
H42A C422 H42C 109.5 .
H42B C422 H42C 109.5 .
C421 C423 H42D 109.5 .
C421 C423 H42E 109.5 .
H42D C423 H42E 109.5 .
C421 C423 H42F 109.5 .
H42D C423 H42F 109.5 .
H42E C423 H42F 109.5 .
C46 C461 C462 110.8(8) .
C46 C461 C463 113.9(8) .
C462 C461 C463 109.1(7) .
C46 C461 H461 107.6 .
C462 C461 H461 107.6 .
C463 C461 H461 107.6 .
C461 C462 H46A 109.5 .
C461 C462 H46B 109.5 .
H46A C462 H46B 109.5 .
C461 C462 H46C 109.5 .
H46A C462 H46C 109.5 .
H46B C462 H46C 109.5 .
C461 C463 H46D 109.5 .
C461 C463 H46E 109.5 .
H46D C463 H46E 109.5 .
C461 C463 H46F 109.5 .
H46D C463 H46F 109.5 .
H46E C463 H46F 109.5 .
C51 O5 C54 107.3(6) .
C51 O5 Y3 126.8(4) .
C54 O5 Y3 125.6(5) .
O5 C51 C52 107.7(6) .
O5 C51 H51A 110.2 .
C52 C51 H51A 110.2 .
O5 C51 H51B 110.2 .
C52 C51 H51B 110.2 .
H51A C51 H51B 108.5 .
C51 C52 C53 103.1(8) .
C51 C52 H52A 111.1 .
C53 C52 H52A 111.1 .
C51 C52 H52B 111.1 .
C53 C52 H52B 111.1 .
H52A C52 H52B 109.1 .
C54 C53 C52 103.5(8) .
C54 C53 H53A 111.1 .
C52 C53 H53A 111.1 .
C54 C53 H53B 111.1 .
C52 C53 H53B 111.1 .
H53A C53 H53B 109.0 .
C53 C54 O5 105.6(8) .
C53 C54 H54A 110.6 .
O5 C54 H54A 110.6 .
C53 C54 H54B 110.6 .
O5 C54 H54B 110.6 .
H54A C54 H54B 108.8 .
N6 Y6 N7 81.6(2) .
N6 Y6 Cl9 95.33(15) .
N7 Y6 Cl9 89.95(14) .
N6 Y6 Cl7 146.36(16) .
N7 Y6 Cl7 85.05(15) .
Cl9 Y6 Cl7 115.45(8) .
N6 Y6 Cl8 122.06(16) .
N7 Y6 Cl8 156.14(15) .
Cl9 Y6 Cl8 84.86(7) .
Cl7 Y6 Cl8 76.32(7) .
N6 Y6 Cl6 84.10(15) .
N7 Y6 Cl6 114.75(15) .
Cl9 Y6 Cl6 154.80(7) .
Cl7 Y6 Cl6 73.77(7) .
Cl8 Y6 Cl6 74.39(7) .
N6 Y6 Y8 126.60(14) .
N7 Y6 Y8 125.89(14) .
Cl9 Y6 Y8 125.02(6) .
Cl7 Y6 Y8 44.75(4) .
Cl8 Y6 Y8 44.76(4) .
Cl6 Y6 Y8 44.15(5) .
O10 Y8 N9 90.8(2) .
O10 Y8 N8 92.9(2) .
N9 Y8 N8 80.2(2) .
O10 Y8 Cl6 157.25(13) .
N9 Y8 Cl6 108.34(16) .
N8 Y8 Cl6 102.20(17) .
O10 Y8 Cl7 82.93(14) .
N9 Y8 Cl7 172.06(16) .
N8 Y8 Cl7 104.90(16) .
Cl6 Y8 Cl7 76.86(7) .
O10 Y8 Cl8 88.05(14) .
N9 Y8 Cl8 96.34(15) .
N8 Y8 Cl8 176.38(16) .
Cl6 Y8 Cl8 77.90(7) .
Cl7 Y8 Cl8 78.67(7) .
O10 Y8 Y6 110.69(12) .
N9 Y8 Y6 133.50(15) .
N8 Y8 Y6 135.88(16) .
Cl6 Y8 Y6 46.98(5) .
Cl7 Y8 Y6 45.99(4) .
Cl8 Y8 Y6 46.51(5) .
Y8 Cl6 Y6 88.87(7) .
Y8 Cl7 Y6 89.26(6) .
Y8 Cl8 Y6 88.73(6) .
C67 N6 C61 117.1(6) .
C67 N6 Y6 119.9(4) .
C61 N6 Y6 122.2(5) .
C62 C61 C66 121.7(7) .
C62 C61 N6 120.8(7) .
C66 C61 N6 117.5(7) .
C63 C62 C61 118.6(8) .
C63 C62 C621 118.8(8) .
C61 C62 C621 122.6(7) .
C62 C63 C64 120.3(9) .
C62 C63 H63 119.9 .
C64 C63 H63 119.9 .
C65 C64 C63 120.9(8) .
C65 C64 H64 119.6 .
C63 C64 H64 119.6 .
C64 C65 C66 121.1(9) .
C64 C65 H65 119.4 .
C66 C65 H65 119.4 .
C65 C66 C61 117.3(8) .
C65 C66 C661 118.6(8) .
C61 C66 C661 124.1(7) .
C622 C621 C623 111.6(9) .
C622 C621 C62 113.3(7) .
C623 C621 C62 110.9(8) .
C622 C621 H621 106.9 .
C623 C621 H621 106.9 .
C62 C621 H621 106.9 .
C621 C622 H62A 109.5 .
C621 C622 H62B 109.5 .
H62A C622 H62B 109.5 .
C621 C622 H62C 109.5 .
H62A C622 H62C 109.5 .
H62B C622 H62C 109.5 .
C621 C623 H62D 109.5 .
C621 C623 H62E 109.5 .
H62D C623 H62E 109.5 .
C621 C623 H62F 109.5 .
H62D C623 H62F 109.5 .
H62E C623 H62F 109.5 .
C66 C661 C662 112.2(9) .
C66 C661 C663 112.3(8) .
C662 C661 C663 109.0(8) .
C66 C661 H661 107.7 .
C662 C661 H661 107.7 .
C663 C661 H661 107.7 .
C661 C662 H66A 109.5 .
C661 C662 H66B 109.5 .
H66A C662 H66B 109.5 .
C661 C662 H66C 109.5 .
H66A C662 H66C 109.5 .
H66B C662 H66C 109.5 .
C661 C663 H66D 109.5 .
C661 C663 H66E 109.5 .
H66D C663 H66E 109.5 .
C661 C663 H66F 109.5 .
H66D C663 H66F 109.5 .
H66E C663 H66F 109.5 .
N6 C67 C68 123.7(7) .
N6 C67 C671 119.7(7) .
C68 C67 C671 116.5(7) .
C67 C671 H67A 109.5 .
C67 C671 H67B 109.5 .
H67A C671 H67B 109.5 .
C67 C671 H67C 109.5 .
H67A C671 H67C 109.5 .
H67B C671 H67C 109.5 .
C69 C68 C67 133.2(7) .
C69 C68 H68 113.4 .
C67 C68 H68 113.4 .
N7 C69 C68 124.3(7) .
N7 C69 C691 118.7(7) .
C68 C69 C691 117.0(7) .
C69 C691 H69A 109.5 .
C69 C691 H69B 109.5 .
H69A C691 H69B 109.5 .
C69 C691 H69C 109.5 .
H69A C691 H69C 109.5 .
H69B C691 H69C 109.5 .
C69 N7 C71 118.6(6) .
C69 N7 Y6 121.1(5) .
C71 N7 Y6 119.9(4) .
C72 C71 C76 121.5(7) .
C72 C71 N7 121.4(6) .
C76 C71 N7 116.9(6) .
C73 C72 C71 118.1(7) .
C73 C72 C721 119.9(7) .
C71 C72 C721 122.0(6) .
C74 C73 C72 121.9(8) .
C74 C73 H73 119.0 .
C72 C73 H73 119.0 .
C73 C74 C75 118.8(8) .
C73 C74 H74 120.6 .
C75 C74 H74 120.6 .
C74 C75 C76 121.8(8) .
C74 C75 H75 119.1 .
C76 C75 H75 119.1 .
C75 C76 C71 117.9(8) .
C75 C76 C761 119.8(7) .
C71 C76 C761 122.3(7) .
C72 C721 C722 111.3(7) .
C72 C721 C723 110.7(7) .
C722 C721 C723 109.2(7) .
C72 C721 H721 108.5 .
C722 C721 H721 108.5 .
C723 C721 H721 108.5 .
C721 C722 H72A 109.5 .
C721 C722 H72B 109.5 .
H72A C722 H72B 109.5 .
C721 C722 H72C 109.5 .
H72A C722 H72C 109.5 .
H72B C722 H72C 109.5 .
C721 C723 H72D 109.5 .
C721 C723 H72E 109.5 .
H72D C723 H72E 109.5 .
C721 C723 H72F 109.5 .
H72D C723 H72F 109.5 .
H72E C723 H72F 109.5 .
C762 C761 C763 112.0(8) .
C762 C761 C76 112.3(8) .
C763 C761 C76 111.9(9) .
C762 C761 H761 106.7 .
C763 C761 H761 106.7 .
C76 C761 H761 106.7 .
C761 C762 H76A 109.5 .
C761 C762 H76B 109.5 .
H76A C762 H76B 109.5 .
C761 C762 H76C 109.5 .
H76A C762 H76C 109.5 .
H76B C762 H76C 109.5 .
C761 C763 H76D 109.5 .
C761 C763 H76E 109.5 .
H76D C763 H76E 109.5 .
C761 C763 H76F 109.5 .
H76D C763 H76F 109.5 .
H76E C763 H76F 109.5 .
C87 N8 C81 117.8(6) .
C87 N8 Y8 125.6(5) .
C81 N8 Y8 116.6(4) .
C86 C81 C82 121.7(8) .
C86 C81 N8 118.3(7) .
C82 C81 N8 120.0(7) .
C83 C82 C81 117.5(8) .
C83 C82 C821 119.6(8) .
C81 C82 C821 122.9(8) .
C84 C83 C82 121.7(9) .
C84 C83 H83 119.2 .
C82 C83 H83 119.2 .
C85 C84 C83 119.7(10) .
C85 C84 H84 120.2 .
C83 C84 H84 120.2 .
C84 C85 C86 122.4(10) .
C84 C85 H85 118.8 .
C86 C85 H85 118.8 .
C85 C86 C81 117.0(8) .
C85 C86 C861 120.3(9) .
C81 C86 C861 122.7(8) .
C82 C821 C822 114.4(8) .
C82 C821 C823 110.2(7) .
C822 C821 C823 110.3(8) .
C82 C821 H821 107.2 .
C822 C821 H821 107.2 .
C823 C821 H821 107.2 .
C821 C822 H82A 109.5 .
C821 C822 H82B 109.5 .
H82A C822 H82B 109.5 .
C821 C822 H82C 109.5 .
H82A C822 H82C 109.5 .
H82B C822 H82C 109.5 .
C821 C823 H82D 109.5 .
C821 C823 H82E 109.5 .
H82D C823 H82E 109.5 .
C821 C823 H82F 109.5 .
H82D C823 H82F 109.5 .
H82E C823 H82F 109.5 .
C86 C861 C862 112.9(9) .
C86 C861 C863 110.9(10) .
C862 C861 C863 106.9(9) .
C86 C861 H861 108.7 .
C862 C861 H861 108.7 .
C863 C861 H861 108.7 .
C861 C862 H86A 109.5 .
C861 C862 H86B 109.5 .
H86A C862 H86B 109.5 .
C861 C862 H86C 109.5 .
H86A C862 H86C 109.5 .
H86B C862 H86C 109.5 .
C861 C863 H86D 109.5 .
C861 C863 H86E 109.5 .
H86D C863 H86E 109.5 .
C861 C863 H86F 109.5 .
H86D C863 H86F 109.5 .
H86E C863 H86F 109.5 .
N8 C87 C88 125.3(7) .
N8 C87 C871 119.3(8) .
C88 C87 C871 115.4(7) .
C87 C871 H87A 109.5 .
C87 C871 H87B 109.5 .
H87A C871 H87B 109.5 .
C87 C871 H87C 109.5 .
H87A C871 H87C 109.5 .
H87B C871 H87C 109.5 .
C87 C88 C89 130.4(7) .
C87 C88 H88 114.8 .
C89 C88 H88 114.8 .
N9 C89 C88 124.1(7) .
N9 C89 C891 120.9(7) .
C88 C89 C891 115.0(7) .
C89 C891 H89A 109.5 .
C89 C891 H89B 109.5 .
H89A C891 H89B 109.5 .
C89 C891 H89C 109.5 .
H89A C891 H89C 109.5 .
H89B C891 H89C 109.5 .
C89 N9 C91 118.0(6) .
C89 N9 Y8 126.6(5) .
C91 N9 Y8 115.3(4) .
C92 C91 C96 121.3(7) .
C92 C91 N9 121.2(7) .
C96 C91 N9 117.5(7) .
C93 C92 C91 118.1(8) .
C93 C92 C921 118.1(8) .
C91 C92 C921 123.8(7) .
C92 C93 C94 120.9(9) .
C92 C93 H93 119.6 .
C94 C93 H93 119.6 .
C95 C94 C93 120.0(9) .
C95 C94 H94 120.0 .
C93 C94 H94 120.0 .
C96 C95 C94 121.6(9) .
C96 C95 H95 119.2 .
C94 C95 H95 119.2 .
C95 C96 C91 118.2(8) .
C95 C96 C961 120.7(8) .
C91 C96 C961 121.1(7) .
C923 C921 C92 112.0(7) .
C923 C921 C922 108.2(7) .
C92 C921 C922 112.7(7) .
C923 C921 H921 107.9 .
C92 C921 H921 107.9 .
C922 C921 H921 107.9 .
C921 C922 H92A 109.5 .
C921 C922 H92B 109.5 .
H92A C922 H92B 109.5 .
C921 C922 H92C 109.5 .
H92A C922 H92C 109.5 .
H92B C922 H92C 109.5 .
C921 C923 H92D 109.5 .
C921 C923 H92E 109.5 .
H92D C923 H92E 109.5 .
C921 C923 H92F 109.5 .
H92D C923 H92F 109.5 .
H92E C923 H92F 109.5 .
C96 C961 C962 111.8(7) .
C96 C961 C963 114.1(8) .
C962 C961 C963 109.2(7) .
C96 C961 H961 107.1 .
C962 C961 H961 107.1 .
C963 C961 H961 107.1 .
C961 C962 H96A 109.5 .
C961 C962 H96B 109.5 .
H96A C962 H96B 109.5 .
C961 C962 H96C 109.5 .
H96A C962 H96C 109.5 .
H96B C962 H96C 109.5 .
C961 C963 H96D 109.5 .
C961 C963 H96E 109.5 .
H96D C963 H96E 109.5 .
C961 C963 H96F 109.5 .
H96D C963 H96F 109.5 .
H96E C963 H96F 109.5 .
C104 O10 C105 109.3(8) .
C104 O10 C101 108.6(8) .
C105 O10 C101 23.3(7) .
C104 O10 Y8 126.4(4) .
C105 O10 Y8 122.0(7) .
C101 O10 Y8 124.6(7) .
C105 C101 C102 96(3) .
C105 C101 C106 65(2) .
C102 C101 C106 31.8(10) .
C105 C101 O10 76(2) .
C102 C101 O10 105.3(12) .
C106 C101 O10 102.9(14) .
C106 C102 C101 78(2) .
C106 C102 C107 88(2) .
C101 C102 C107 113.7(15) .
C106 C102 C105 57(2) .
C101 C102 C105 21.6(8) .
C107 C102 C105 104.9(14) .
C106 C102 C103 65(2) .
C101 C102 C103 102.2(13) .
C107 C102 C103 23.4(10) .
C105 C102 C103 87.5(11) .
C107 C103 C106 92(3) .
C107 C103 C104 78(3) .
C106 C103 C104 107.8(14) .
C107 C103 C102 63(3) .
C106 C103 C102 29.3(10) .
C104 C103 C102 94.5(11) .
O10 C104 C107 107.8(10) .
O10 C104 C103 100.3(8) .
C107 C104 C103 24.4(9) .
C101 C105 C106 92(3) .
C101 C105 O10 81(2) .
C106 C105 O10 111.8(15) .
C101 C105 C102 63(2) .
C106 C105 C102 29.9(11) .
O10 C105 C102 98.2(11) .
C102 C106 C105 93(3) .
C102 C106 C101 70(2) .
C105 C106 C101 23.6(9) .
C102 C106 C103 85(2) .
C105 C106 C103 104.3(18) .
C101 C106 C103 106.9(17) .
C102 C106 C107 63(2) .
C105 C106 C107 108.5(18) .
C101 C106 C107 101.3(17) .
C103 C106 C107 23.3(9) .
C103 C107 C102 93(3) .
C103 C107 C104 78(3) .
C102 C107 C104 102.1(15) .
C103 C107 C106 65(3) .
C102 C107 C106 29.2(10) .
C104 C107 C106 100.6(16) .
C296 C291 C292 118.3(12) .
C296 C291 C297 121.2(13) .
C292 C291 C297 120.4(13) .
C293 C292 C291 120.0(11) .
C293 C292 H292 120.0 .
C291 C292 H292 120.0 .
C294 C293 C292 120.8(11) .
C294 C293 H293 119.6 .
C292 C293 H293 119.6 .
C293 C294 C295 121.8(12) .
C293 C294 H294 119.1 .
C295 C294 H294 119.1 .
C294 C295 C296 117.0(11) .
C294 C295 H295 121.5 .
C296 C295 H295 121.5 .
C291 C296 C295 122.0(11) .
C291 C296 H296 119.0 .
C295 C296 H296 119.0 .
C291 C297 H29A 109.5 .
C291 C297 H29B 109.5 .
H29A C297 H29B 109.5 .
C291 C297 H29C 109.5 .
H29A C297 H29C 109.5 .
H29B C297 H29C 109.5 .
C492 C491 C496 120.1(10) .
C492 C491 C497 121.7(10) .
C496 C491 C497 118.1(10) .
C491 C492 C493 120.3(11) .
C491 C492 H492 119.9 .
C493 C492 H492 119.9 .
C494 C493 C492 120.7(11) .
C494 C493 H493 119.6 .
C492 C493 H493 119.6 .
C493 C494 C495 119.1(11) .
C493 C494 H494 120.4 .
C495 C494 H494 120.5 .
C496 C495 C494 120.0(12) .
C496 C495 H495 120.0 .
C494 C495 H495 120.0 .
C491 C496 C495 119.7(10) .
C491 C496 H496 120.2 .
C495 C496 H496 120.2 .
C491 C497 H49A 109.5 .
C491 C497 H49B 109.5 .
H49A C497 H49B 109.5 .
C491 C497 H49C 109.5 .
H49A C497 H49C 109.5 .
H49B C497 H49C 109.5 .
C592 C591 C596 112(2) .
C592 C591 C597 127.7(14) .
C596 C591 C597 115.7(19) .
C591 C592 C593 123.1(14) .
C591 C592 H592 118.4 .
C593 C592 H592 118.5 .
C594 C593 C592 114.2(13) .
C594 C593 H593 123.0 .
C592 C593 H593 122.8 .
C593 C594 C595 111.1(17) .
C593 C594 H594 124.3 .
C595 C594 H594 124.6 .
C596 C595 C594 118(3) .
C596 C595 H595 121.5 .
C594 C595 H595 121.0 .
C595 C596 C591 121(4) .
C595 C596 H596 119.5 .
C591 C596 H596 119.6 .
C591 C597 H59A 109.5 .
C591 C597 H59B 109.5 .
H59A C597 H59B 109.5 .
C591 C597 H59C 109.5 .
H59A C597 H59C 109.5 .
H59B C597 H59C 109.5 .
C797 C791 C792 122(3) .
C797 C791 C796 128(3) .
C792 C791 C796 108(2) .
C791 C792 C793 131(3) .
C791 C792 H792 114.4 .
C793 C792 H792 114.5 .
C794 C793 C792 110(3) .
C794 C793 H793 124.9 .
C792 C793 H793 124.8 .
C793 C794 C795 133(3) .
C793 C794 H794 113.4 .
C795 C794 H794 113.4 .
C796 C795 C794 105(3) .
C796 C795 H795 127.4 .
C794 C795 H795 127.3 .
C795 C796 C791 132(3) .
C795 C796 H796 114.1 .
C791 C796 H796 114.1 .
C791 C797 H79A 109.5 .
C791 C797 H79B 109.4 .
H79A C797 H79B 109.5 .
C791 C797 H79C 109.5 .
H79A C797 H79C 109.5 .
H79B C797 H79C 109.5 .
C997 C991 C996 142(3) .
C997 C991 C992 100(2) .
C996 C991 C992 115(2) .
C993 C992 C991 98(2) .
C993 C992 H992 131.2 .
C991 C992 H992 131.2 .
C992 C993 C994 147(3) .
C992 C993 C995 112(2) .
C994 C993 C995 36.4(18) .
C992 C993 H993 106.3 .
C994 C993 H993 106.3 .
C995 C993 H993 141.4 .
C995 C994 C993 105(3) .
C995 C994 H994 127.3 .
C993 C994 H994 127.2 .
C994 C995 C996 126(4) .
C994 C995 C993 38(2) .
C996 C995 C993 88(3) .
C994 C995 H995 116.8 .
C996 C995 H995 116.9 .
C993 C995 H995 154.5 .
C991 C996 C995 124(3) .
C991 C996 H996 118.0 .
C995 C996 H996 118.0 .
C991 C997 H99A 112.7 .
C991 C997 H99B 111.1 .
H99A C997 H99B 107.5 .
C991 C997 H99C 111.2 .
H99A C997 H99C 106.8 .
H99B C997 H99C 107.2 .
C982 C981 C983 107(3) .
C981 C982 C983 95(3) 3_566
C981 C983 C982 158(2) 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N1 2.305(7) .
Y1 N2 2.323(6) .
Y1 Cl4 2.551(2) .
Y1 Cl2 2.750(2) .
Y1 Cl1 2.782(2) .
Y1 Cl3 2.783(2) .
Y1 Y3 3.8133(12) .
Y3 O5 2.326(5) .
Y3 N3 2.328(6) .
Y3 N4 2.328(6) .
Y3 Cl1 2.649(2) .
Y3 Cl3 2.679(2) .
Y3 Cl2 2.681(2) .
N1 C17 1.352(10) .
N1 C11 1.463(9) .
C11 C12 1.384(12) .
C11 C16 1.416(11) .
C12 C13 1.396(11) .
C12 C121 1.535(12) .
C13 C14 1.358(13) .
C13 H13 0.9300 .
C14 C15 1.384(13) .
C14 H14 0.9300 .
C15 C16 1.395(11) .
C15 H15 0.9300 .
C16 C161 1.508(12) .
C121 C122 1.511(14) .
C121 C123 1.511(14) .
C121 H121 0.9800 .
C122 H12A 0.9600 .
C122 H12B 0.9600 .
C122 H12C 0.9600 .
C123 H12D 0.9600 .
C123 H12E 0.9600 .
C123 H12F 0.9600 .
C161 C163 1.528(13) .
C161 C162 1.538(12) .
C161 H161 0.9800 .
C162 H16A 0.9600 .
C162 H16B 0.9600 .
C162 H16C 0.9600 .
C163 H16D 0.9600 .
C163 H16E 0.9600 .
C163 H16F 0.9600 .
C17 C18 1.414(11) .
C17 C171 1.521(11) .
C171 H17A 0.9600 .
C171 H17B 0.9600 .
C171 H17C 0.9600 .
C18 C19 1.375(11) .
C18 H18 0.9300 .
C19 N2 1.354(9) .
C19 C191 1.525(11) .
C191 H19A 0.9600 .
C191 H19B 0.9600 .
C191 H19C 0.9600 .
N2 C21 1.454(9) .
C21 C22 1.394(11) .
C21 C26 1.401(11) .
C22 C23 1.398(12) .
C22 C221 1.506(11) .
C23 C24 1.382(12) .
C23 H23 0.9300 .
C24 C25 1.373(13) .
C24 H24 0.9300 .
C25 C26 1.405(12) .
C25 H25 0.9300 .
C26 C261 1.521(11) .
C221 C223 1.511(12) .
C221 C222 1.515(13) .
C221 H221 0.9800 .
C222 H22A 0.9600 .
C222 H22B 0.9600 .
C222 H22C 0.9600 .
C223 H22D 0.9600 .
C223 H22E 0.9600 .
C223 H22F 0.9600 .
C261 C262 1.526(11) .
C261 C263 1.553(11) .
C261 H261 0.9800 .
C262 H26A 0.9600 .
C262 H26B 0.9600 .
C262 H26C 0.9600 .
C263 H26D 0.9600 .
C263 H26E 0.9600 .
C263 H26F 0.9600 .
N3 C37 1.352(9) .
N3 C31 1.458(10) .
C31 C36 1.393(11) .
C31 C32 1.422(11) .
C32 C33 1.370(12) .
C32 C321 1.503(12) .
C33 C34 1.391(13) .
C33 H33 0.9300 .
C34 C35 1.385(13) .
C34 H34 0.9300 .
C35 C36 1.390(11) .
C35 H35 0.9300 .
C36 C361 1.520(11) .
C321 C322 1.525(13) .
C321 C323 1.544(13) .
C321 H321 0.9800 .
C322 H32A 0.9600 .
C322 H32B 0.9600 .
C322 H32C 0.9600 .
C323 H32D 0.9600 .
C323 H32E 0.9600 .
C323 H32F 0.9600 .
C361 C363 1.512(11) .
C361 C362 1.528(11) .
C361 H361 0.9800 .
C362 H36A 0.9600 .
C362 H36B 0.9600 .
C362 H36C 0.9600 .
C363 H36D 0.9600 .
C363 H36E 0.9600 .
C363 H36F 0.9600 .
C37 C38 1.398(11) .
C37 C371 1.504(11) .
C371 H37A 0.9600 .
C371 H37B 0.9600 .
C371 H37C 0.9600 .
C38 C39 1.402(11) .
C38 H38 0.9300 .
C39 N4 1.355(9) .
C39 C391 1.484(10) .
C391 H39A 0.9600 .
C391 H39B 0.9600 .
C391 H39C 0.9600 .
N4 C41 1.442(9) .
C41 C42 1.398(11) .
C41 C46 1.412(11) .
C42 C43 1.388(12) .
C42 C421 1.517(12) .
C43 C44 1.379(14) .
C43 H43 0.9300 .
C44 C45 1.362(14) .
C44 H44 0.9300 .
C45 C46 1.385(12) .
C45 H45 0.9300 .
C46 C461 1.516(12) .
C421 C422 1.518(11) .
C421 C423 1.549(12) .
C421 H421 0.9800 .
C422 H42A 0.9600 .
C422 H42B 0.9600 .
C422 H42C 0.9600 .
C423 H42D 0.9600 .
C423 H42E 0.9600 .
C423 H42F 0.9600 .
C461 C462 1.548(12) .
C461 C463 1.554(12) .
C461 H461 0.9800 .
C462 H46A 0.9600 .
C462 H46B 0.9600 .
C462 H46C 0.9600 .
C463 H46D 0.9600 .
C463 H46E 0.9600 .
C463 H46F 0.9600 .
O5 C51 1.448(9) .
O5 C54 1.463(9) .
C51 C52 1.477(11) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.510(13) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.459(13) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
Y6 N6 2.328(6) .
Y6 N7 2.333(6) .
Y6 Cl9 2.548(2) .
Y6 Cl7 2.743(2) .
Y6 Cl8 2.767(2) .
Y6 Cl6 2.789(2) .
Y6 Y8 3.8135(12) .
Y8 O10 2.329(5) .
Y8 N9 2.335(6) .
Y8 N8 2.339(6) .
Y8 Cl6 2.657(2) .
Y8 Cl7 2.685(2) .
Y8 Cl8 2.686(2) .
N6 C67 1.350(9) .
N6 C61 1.452(9) .
C61 C62 1.395(11) .
C61 C66 1.410(11) .
C62 C63 1.378(11) .
C62 C621 1.539(12) .
C63 C64 1.391(13) .
C63 H63 0.9300 .
C64 C65 1.361(12) .
C64 H64 0.9300 .
C65 C66 1.396(11) .
C65 H65 0.9300 .
C66 C661 1.498(12) .
C621 C622 1.492(12) .
C621 C623 1.522(12) .
C621 H621 0.9800 .
C622 H62A 0.9600 .
C622 H62B 0.9600 .
C622 H62C 0.9600 .
C623 H62D 0.9600 .
C623 H62E 0.9600 .
C623 H62F 0.9600 .
C661 C662 1.517(12) .
C661 C663 1.542(13) .
C661 H661 0.9800 .
C662 H66A 0.9600 .
C662 H66B 0.9600 .
C662 H66C 0.9600 .
C663 H66D 0.9600 .
C663 H66E 0.9600 .
C663 H66F 0.9600 .
C67 C68 1.388(10) .
C67 C671 1.493(10) .
C671 H67A 0.9600 .
C671 H67B 0.9600 .
C671 H67C 0.9600 .
C68 C69 1.370(10) .
C68 H68 0.9300 .
C69 N7 1.335(9) .
C69 C691 1.517(10) .
C691 H69A 0.9600 .
C691 H69B 0.9600 .
C691 H69C 0.9600 .
N7 C71 1.475(9) .
C71 C72 1.391(10) .
C71 C76 1.399(10) .
C72 C73 1.384(10) .
C72 C721 1.527(10) .
C73 C74 1.378(11) .
C73 H73 0.9300 .
C74 C75 1.379(12) .
C74 H74 0.9300 .
C75 C76 1.386(11) .
C75 H75 0.9300 .
C76 C761 1.529(12) .
C721 C722 1.539(10) .
C721 C723 1.546(11) .
C721 H721 0.9800 .
C722 H72A 0.9600 .
C722 H72B 0.9600 .
C722 H72C 0.9600 .
C723 H72D 0.9600 .
C723 H72E 0.9600 .
C723 H72F 0.9600 .
C761 C762 1.500(12) .
C761 C763 1.514(15) .
C761 H761 0.9800 .
C762 H76A 0.9600 .
C762 H76B 0.9600 .
C762 H76C 0.9600 .
C763 H76D 0.9600 .
C763 H76E 0.9600 .
C763 H76F 0.9600 .
N8 C87 1.354(9) .
N8 C81 1.451(10) .
C81 C86 1.414(11) .
C81 C82 1.417(11) .
C82 C83 1.397(12) .
C82 C821 1.505(12) .
C83 C84 1.380(13) .
C83 H83 0.9300 .
C84 C85 1.373(14) .
C84 H84 0.9300 .
C85 C86 1.398(12) .
C85 H85 0.9300 .
C86 C861 1.500(13) .
C821 C822 1.526(11) .
C821 C823 1.552(13) .
C821 H821 0.9800 .
C822 H82A 0.9600 .
C822 H82B 0.9600 .
C822 H82C 0.9600 .
C823 H82D 0.9600 .
C823 H82E 0.9600 .
C823 H82F 0.9600 .
C861 C862 1.519(13) .
C861 C863 1.533(14) .
C861 H861 0.9800 .
C862 H86A 0.9600 .
C862 H86B 0.9600 .
C862 H86C 0.9600 .
C863 H86D 0.9600 .
C863 H86E 0.9600 .
C863 H86F 0.9600 .
C87 C88 1.380(11) .
C87 C871 1.529(11) .
C871 H87A 0.9600 .
C871 H87B 0.9600 .
C871 H87C 0.9600 .
C88 C89 1.392(10) .
C88 H88 0.9300 .
C89 N9 1.347(9) .
C89 C891 1.500(10) .
C891 H89A 0.9600 .
C891 H89B 0.9600 .
C891 H89C 0.9600 .
N9 C91 1.454(9) .
C91 C92 1.405(11) .
C91 C96 1.420(11) .
C92 C93 1.394(12) .
C92 C921 1.525(11) .
C93 C94 1.394(13) .
C93 H93 0.9300 .
C94 C95 1.380(13) .
C94 H94 0.9300 .
C95 C96 1.376(11) .
C95 H95 0.9300 .
C96 C961 1.507(12) .
C921 C923 1.513(11) .
C921 C922 1.551(11) .
C921 H921 0.9800 .
C922 H92A 0.9600 .
C922 H92B 0.9600 .
C922 H92C 0.9600 .
C923 H92D 0.9600 .
C923 H92E 0.9600 .
C923 H92F 0.9600 .
C961 C962 1.518(11) .
C961 C963 1.554(12) .
C961 H961 0.9800 .
C962 H96A 0.9600 .
C962 H96B 0.9600 .
C962 H96C 0.9600 .
C963 H96D 0.9600 .
C963 H96E 0.9600 .
C963 H96F 0.9600 .
O10 C104 1.492(10) .
O10 C105 1.495(16) .
O10 C101 1.520(17) .
C101 C105 0.608(19) .
C101 C102 1.47(2) .
C101 C106 1.52(3) .
C102 C106 0.82(2) .
C102 C107 1.49(3) .
C102 C105 1.64(2) .
C102 C103 1.67(2) .
C103 C107 0.67(2) .
C103 C106 1.52(3) .
C103 C104 1.575(19) .
C104 C107 1.57(2) .
C105 C106 1.37(3) .
C106 C107 1.68(3) .
C291 C296 1.361(15) .
C291 C292 1.387(15) .
C291 C297 1.433(15) .
C292 C293 1.380(15) .
C292 H292 0.9300 .
C293 C294 1.340(14) .
C293 H293 0.9300 .
C294 C295 1.370(14) .
C294 H294 0.9300 .
C295 C296 1.415(14) .
C295 H295 0.9300 .
C296 H296 0.9300 .
C297 H29A 0.9600 .
C297 H29B 0.9600 .
C297 H29C 0.9600 .
C491 C492 1.361(13) .
C491 C496 1.364(13) .
C491 C497 1.537(14) .
C492 C493 1.367(14) .
C492 H492 0.9300 .
C493 C494 1.360(16) .
C493 H493 0.9300 .
C494 C495 1.381(17) .
C494 H494 0.9300 .
C495 C496 1.383(15) .
C495 H495 0.9300 .
C496 H496 0.9300 .
C497 H49A 0.9600 .
C497 H49B 0.9600 .
C497 H49C 0.9600 .
C591 C592 1.259(15) .
C591 C596 1.38(3) .
C591 C597 1.481(15) .
C592 C593 1.441(17) .
C592 H592 0.9300 .
C593 C594 1.39(2) .
C593 H593 0.9300 .
C594 C595 1.56(3) .
C594 H594 0.9300 .
C595 C596 0.99(5) .
C595 H595 0.9300 .
C596 H596 0.9300 .
C597 H59A 0.9600 .
C597 H59B 0.9600 .
C597 H59C 0.9600 .
C791 C797 1.15(3) .
C791 C792 1.26(3) .
C791 C796 1.40(3) .
C792 C793 1.32(3) .
C792 H792 0.9300 .
C793 C794 1.29(3) .
C793 H793 0.9300 .
C794 C795 1.33(3) .
C794 H794 0.9300 .
C795 C796 1.31(3) .
C795 H795 0.9300 .
C796 H796 0.9300 .
C797 H79A 0.9600 .
C797 H79B 0.9600 .
C797 H79C 0.9600 .
C991 C997 1.26(3) .
C991 C996 1.32(3) .
C991 C992 1.62(3) .
C992 C993 1.30(3) .
C992 H992 0.9300 .
C993 C994 1.30(3) .
C993 C995 2.03(5) .
C993 H993 0.9300 .
C994 C995 1.25(4) .
C994 H994 0.9300 .
C995 C996 1.32(4) .
C995 H995 0.9300 .
C996 H996 0.9300 .
C997 H99A 0.9798 .
C997 H99B 0.9769 .
C997 H99C 0.9772 .
C981 C982 1.35(5) .
C981 C983 1.81(4) .
C982 C983 2.03(5) 3_566
C983 C982 2.03(5) 3_566
