#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004377.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_7004377
loop_
_publ_author_name
'Wei, Xuehong'
'Cheng, Yanxiang'
'Hitchcock, Peter B.'
'Lappert, Michael F.'
_publ_section_title
;
 Syntheses, structures and reactions of a series of
 β-diketiminatoyttrium compounds
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              5235
_journal_page_last               5246
_journal_paper_doi               10.1039/b806451b
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C74 H114 Cl6 Li2 N4 O4 Y2, C4 H10 O'
_chemical_formula_sum            'C78 H124 Cl6 Li2 N4 O5 Y2'
_chemical_formula_weight         1602.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.054(1)
_cell_angle_beta                 99.880(1)
_cell_angle_gamma                113.161(1)
_cell_formula_units_Z            2
_cell_length_a                   12.3176(2)
_cell_length_b                   15.3330(2)
_cell_length_c                   25.3952(5)
_cell_measurement_reflns_used    69376
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4279.75(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.53485E-2
_diffrn_orient_matrix_UB_12      0.290017E-1
_diffrn_orient_matrix_UB_13      -0.337464E-1
_diffrn_orient_matrix_UB_21      -0.896483E-1
_diffrn_orient_matrix_UB_22      -0.360578E-1
_diffrn_orient_matrix_UB_23      -0.136798E-1
_diffrn_orient_matrix_UB_31      -0.121739E-1
_diffrn_orient_matrix_UB_32      0.551689E-1
_diffrn_orient_matrix_UB_33      0.17895E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28952
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.5577
_exptl_absorpt_correction_T_min  0.4868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         14282
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+9.8924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                10976
_reflns_number_total             14282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806451b.txt
_cod_data_source_block           (4a)-jul2803
_cod_original_cell_volume        4279.75(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004377
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 0.90613(4) 0.75428(3) 0.198656(18) 0.03449(14) Uani 1 1 d . . .
Y2 Y 1.21083(4) 1.00801(3) 0.278950(18) 0.03589(14) Uani 1 1 d . . .
Li1 Li 0.8678(9) 1.0032(7) 0.2326(5) 0.061(3) Uani 1 1 d . . .
Li2 Li 1.2576(11) 0.8179(9) 0.1666(5) 0.080(4) Uani 1 1 d . . .
Cl1 Cl 1.05438(13) 0.93057(9) 0.17848(5) 0.0472(3) Uani 1 1 d . . .
Cl2 Cl 1.05992(13) 0.83574(10) 0.29506(5) 0.0492(3) Uani 1 1 d . . .
Cl3 Cl 1.06550(13) 0.70004(11) 0.16777(7) 0.0607(4) Uani 1 1 d . . .
Cl4 Cl 0.75850(12) 0.83592(10) 0.20962(6) 0.0490(3) Uani 1 1 d . A .
Cl5 Cl 1.05290(13) 1.07526(11) 0.29548(6) 0.0555(4) Uani 1 1 d . A .
Cl6 Cl 1.35460(13) 0.94747(11) 0.23811(6) 0.0546(4) Uani 1 1 d . . .
O5 O 1.1852(6) 0.6053(4) 0.5166(2) 0.0959(17) Uani 1 1 d . . .
N1 N 0.7662(4) 0.6515(3) 0.12100(15) 0.0395(10) Uani 1 1 d . . .
N2 N 0.7938(4) 0.6286(3) 0.24083(16) 0.0367(9) Uani 1 1 d . . .
N3 N 1.3249(4) 1.0314(3) 0.36786(16) 0.0371(10) Uani 1 1 d . . .
N4 N 1.3501(4) 1.1662(3) 0.28214(16) 0.0387(10) Uani 1 1 d . . .
C1 C 0.6516(5) 0.5973(4) 0.1224(2) 0.0459(13) Uani 1 1 d . . .
C2 C 0.6118(5) 0.5689(4) 0.1690(2) 0.0456(13) Uani 1 1 d . . .
H2 H 0.5262 0.5409 0.1644 0.055 Uiso 1 1 calc R . .
C3 C 0.6761(5) 0.5744(4) 0.2215(2) 0.0409(12) Uani 1 1 d . . .
C4 C 0.5526(6) 0.5580(5) 0.0706(2) 0.0638(17) Uani 1 1 d . . .
H4C H 0.4984 0.5908 0.0708 0.096 Uiso 1 1 calc R . .
H4B H 0.5061 0.4887 0.0685 0.096 Uiso 1 1 calc R . .
H4A H 0.5893 0.5693 0.0392 0.096 Uiso 1 1 calc R . .
C5 C 0.6000(5) 0.5094(4) 0.2549(3) 0.0565(15) Uani 1 1 d . . .
H5C H 0.652 0.4928 0.2821 0.085 Uiso 1 1 calc R . .
H5B H 0.5389 0.4504 0.2311 0.085 Uiso 1 1 calc R . .
H5A H 0.5595 0.5426 0.2731 0.085 Uiso 1 1 calc R . .
C6 C 0.7965(5) 0.6497(4) 0.0683(2) 0.0461(13) Uani 1 1 d . . .
C7 C 0.8060(6) 0.7244(4) 0.0392(2) 0.0581(16) Uani 1 1 d . . .
C8 C 0.8302(8) 0.7168(5) -0.0123(2) 0.080(2) Uani 1 1 d . . .
H8 H 0.8361 0.7666 -0.0329 0.097 Uiso 1 1 calc R . .
C9 C 0.8458(8) 0.6376(6) -0.0336(3) 0.086(2) Uani 1 1 d . . .
H9 H 0.8608 0.6329 -0.0689 0.103 Uiso 1 1 calc R . .
C10 C 0.8399(7) 0.5660(5) -0.0043(3) 0.072(2) Uani 1 1 d . . .
H10 H 0.8523 0.5127 -0.0193 0.086 Uiso 1 1 calc R . .
C11 C 0.8160(6) 0.5701(4) 0.0470(2) 0.0525(14) Uani 1 1 d . . .
C12 C 0.7894(7) 0.8126(5) 0.0606(2) 0.072(2) Uani 1 1 d . . .
H12 H 0.8019 0.8179 0.1009 0.086 Uiso 1 1 calc R . .
C13 C 0.6600(9) 0.7999(7) 0.0386(4) 0.109(3) Uani 1 1 d . . .
H13C H 0.6499 0.8569 0.0531 0.164 Uiso 1 1 calc R . .
H13B H 0.6033 0.7429 0.0496 0.164 Uiso 1 1 calc R . .
H13A H 0.6435 0.7916 -0.0011 0.164 Uiso 1 1 calc R . .
C14 C 0.8784(8) 0.9062(5) 0.0489(3) 0.086(2) Uani 1 1 d . . .
H14C H 0.9613 0.9129 0.0622 0.128 Uiso 1 1 calc R . .
H14B H 0.8679 0.9603 0.0672 0.128 Uiso 1 1 calc R . .
H14A H 0.8636 0.9057 0.0097 0.128 Uiso 1 1 calc R . .
C15 C 0.8120(6) 0.4890(4) 0.0782(2) 0.0584(16) Uani 1 1 d . . .
H15 H 0.8117 0.5103 0.1165 0.07 Uiso 1 1 calc R . .
C16 C 0.9236(7) 0.4674(5) 0.0795(3) 0.074(2) Uani 1 1 d . . .
H16C H 0.9181 0.4156 0.1004 0.111 Uiso 1 1 calc R . .
H16B H 0.9969 0.5254 0.0966 0.111 Uiso 1 1 calc R . .
H16A H 0.9273 0.4473 0.0424 0.111 Uiso 1 1 calc R . .
C17 C 0.6978(7) 0.3970(5) 0.0558(3) 0.089(2) Uani 1 1 d . . .
H17C H 0.6988 0.3471 0.0773 0.133 Uiso 1 1 calc R . .
H17B H 0.6946 0.3749 0.0179 0.133 Uiso 1 1 calc R . .
H17A H 0.6264 0.4096 0.0578 0.133 Uiso 1 1 calc R . .
C18 C 0.8487(5) 0.6147(4) 0.2929(2) 0.0429(12) Uani 1 1 d . . .
C19 C 0.8413(5) 0.6612(4) 0.3421(2) 0.0489(14) Uani 1 1 d . . .
C20 C 0.8994(7) 0.6461(5) 0.3901(2) 0.0705(19) Uani 1 1 d . . .
H20 H 0.8955 0.6764 0.4236 0.085 Uiso 1 1 calc R . .
C21 C 0.9621(8) 0.5894(6) 0.3912(3) 0.086(2) Uani 1 1 d . . .
H21 H 1.0019 0.5817 0.4249 0.103 Uiso 1 1 calc R . .
C22 C 0.9666(7) 0.5438(5) 0.3431(3) 0.074(2) Uani 1 1 d . . .
H22 H 1.0081 0.503 0.344 0.089 Uiso 1 1 calc R . .
C23 C 0.9119(5) 0.5558(4) 0.2931(2) 0.0493(14) Uani 1 1 d . . .
C24 C 0.7722(6) 0.7238(5) 0.3450(2) 0.0594(16) Uani 1 1 d . . .
H24 H 0.7365 0.7272 0.3072 0.071 Uiso 1 1 calc R . .
C25 C 0.8511(7) 0.8252(5) 0.3749(3) 0.077(2) Uani 1 1 d . . .
H25C H 0.802 0.8623 0.3752 0.116 Uiso 1 1 calc R . .
H25B H 0.9168 0.8559 0.3566 0.116 Uiso 1 1 calc R . .
H25A H 0.8855 0.8231 0.4123 0.116 Uiso 1 1 calc R . .
C26 C 0.6677(8) 0.6790(6) 0.3742(4) 0.100(3) Uani 1 1 d . . .
H26C H 0.6229 0.7194 0.3752 0.15 Uiso 1 1 calc R . .
H26B H 0.7014 0.6751 0.4114 0.15 Uiso 1 1 calc R . .
H26A H 0.6129 0.6143 0.3546 0.15 Uiso 1 1 calc R . .
C27 C 0.9181(5) 0.5044(4) 0.2405(2) 0.0509(14) Uani 1 1 d . . .
H27 H 0.912 0.5445 0.2121 0.061 Uiso 1 1 calc R . .
C28 C 1.0375(6) 0.4941(6) 0.2434(3) 0.076(2) Uani 1 1 d . . .
H28C H 1.1054 0.5577 0.2548 0.115 Uiso 1 1 calc R . .
H28B H 1.0387 0.4654 0.2076 0.115 Uiso 1 1 calc R . .
H28A H 1.0448 0.4526 0.2698 0.115 Uiso 1 1 calc R . .
C29 C 0.8113(6) 0.4070(5) 0.2221(3) 0.0718(19) Uani 1 1 d . . .
H29C H 0.8169 0.3759 0.1879 0.108 Uiso 1 1 calc R . .
H29B H 0.7357 0.4155 0.2168 0.108 Uiso 1 1 calc R . .
H29A H 0.8124 0.3665 0.2498 0.108 Uiso 1 1 calc R . .
C30 C 1.4425(5) 1.0883(4) 0.3814(2) 0.0409(12) Uani 1 1 d . . .
C31 C 1.5059(5) 1.1530(4) 0.3501(2) 0.0441(13) Uani 1 1 d . . .
H31 H 1.5911 1.1721 0.3588 0.053 Uiso 1 1 calc R . .
C32 C 1.4658(5) 1.1943(4) 0.3084(2) 0.0425(12) Uani 1 1 d . . .
C33 C 1.5220(5) 1.0895(5) 0.4347(2) 0.0565(15) Uani 1 1 d . . .
H33C H 1.4715 1.0476 0.4561 0.085 Uiso 1 1 calc R . .
H33B H 1.5634 1.1554 0.455 0.085 Uiso 1 1 calc R . .
H33A H 1.5823 1.0662 0.4272 0.085 Uiso 1 1 calc R . .
C34 C 1.5658(5) 1.2773(4) 0.2936(3) 0.0618(17) Uani 1 1 d . . .
H34C H 1.5904 1.2537 0.2626 0.093 Uiso 1 1 calc R . .
H34B H 1.6354 1.3061 0.3246 0.093 Uiso 1 1 calc R . .
H34A H 1.5364 1.3259 0.284 0.093 Uiso 1 1 calc R . .
C35 C 1.2724(5) 0.9775(4) 0.40832(19) 0.0403(12) Uani 1 1 d . . .
C36 C 1.2174(5) 1.0171(4) 0.4415(2) 0.0458(13) Uani 1 1 d . . .
C37 C 1.1683(5) 0.9653(5) 0.4802(2) 0.0587(16) Uani 1 1 d . . .
H37 H 1.132 0.9911 0.5038 0.07 Uiso 1 1 calc R . .
C38 C 1.1710(6) 0.8778(5) 0.4854(3) 0.0653(18) Uani 1 1 d . . .
H38 H 1.1364 0.8439 0.5122 0.078 Uiso 1 1 calc R . .
C39 C 1.2233(6) 0.8390(5) 0.4521(2) 0.0609(17) Uani 1 1 d . . .
H39 H 1.2234 0.7779 0.4557 0.073 Uiso 1 1 calc R . .
C40 C 1.2762(5) 0.8879(4) 0.4131(2) 0.0503(14) Uani 1 1 d . . .
C41 C 1.2138(5) 1.1139(4) 0.4367(2) 0.0479(14) Uani 1 1 d . . .
H41 H 1.2215 1.1261 0.3992 0.058 Uiso 1 1 calc R . .
C42 C 1.0947(6) 1.1165(5) 0.4448(3) 0.0694(18) Uani 1 1 d . . .
H42C H 1.0267 1.0651 0.4186 0.104 Uiso 1 1 calc R . .
H42B H 1.0952 1.179 0.4391 0.104 Uiso 1 1 calc R . .
H42A H 1.086 1.1069 0.4817 0.104 Uiso 1 1 calc R . .
C43 C 1.3197(6) 1.1955(5) 0.4765(3) 0.0712(19) Uani 1 1 d . . .
H43C H 1.315 1.2569 0.4721 0.107 Uiso 1 1 calc R . .
H43B H 1.3963 1.1976 0.4692 0.107 Uiso 1 1 calc R . .
H43A H 1.316 1.1845 0.5137 0.107 Uiso 1 1 calc R . .
C44 C 1.3385(7) 0.8431(5) 0.3789(2) 0.0654(18) Uani 1 1 d . . .
H44 H 1.3636 0.883 0.3504 0.078 Uiso 1 1 calc R . .
C45 C 1.4520(7) 0.8411(6) 0.4142(3) 0.089(2) Uani 1 1 d . . .
H45C H 1.4904 0.8126 0.3914 0.134 Uiso 1 1 calc R . .
H45B H 1.4287 0.8024 0.4424 0.134 Uiso 1 1 calc R . .
H45A H 1.5092 0.9069 0.4311 0.134 Uiso 1 1 calc R . .
C46 C 1.2553(8) 0.7393(6) 0.3509(3) 0.100(3) Uani 1 1 d . . .
H46C H 1.299 0.7141 0.3294 0.15 Uiso 1 1 calc R . .
H46B H 1.1833 0.7383 0.327 0.15 Uiso 1 1 calc R . .
H46A H 1.2307 0.6991 0.3784 0.15 Uiso 1 1 calc R . .
C47 C 1.3202(5) 1.2328(4) 0.2520(2) 0.0440(13) Uani 1 1 d . . .
C48 C 1.2913(5) 1.3016(4) 0.2790(2) 0.0500(14) Uani 1 1 d . . .
C49 C 1.2599(6) 1.3642(4) 0.2499(3) 0.0619(17) Uani 1 1 d . . .
H49 H 1.2389 1.4103 0.2679 0.074 Uiso 1 1 calc R . .
C50 C 1.2587(6) 1.3605(4) 0.1957(3) 0.0684(19) Uani 1 1 d . . .
H50 H 1.2376 1.404 0.1765 0.082 Uiso 1 1 calc R . .
C51 C 1.2881(6) 1.2940(4) 0.1695(3) 0.0625(17) Uani 1 1 d . . .
H51 H 1.2865 1.2918 0.1319 0.075 Uiso 1 1 calc R . .
C52 C 1.3207(5) 1.2288(4) 0.1964(2) 0.0519(14) Uani 1 1 d . . .
C53 C 1.2962(6) 1.3119(4) 0.3395(2) 0.0577(16) Uani 1 1 d . . .
H53 H 1.2942 1.2508 0.3512 0.069 Uiso 1 1 calc R . .
C54 C 1.1900(7) 1.3274(5) 0.3547(3) 0.078(2) Uani 1 1 d . . .
H54C H 1.1986 1.3332 0.3941 0.117 Uiso 1 1 calc R . .
H54B H 1.114 1.2725 0.3366 0.117 Uiso 1 1 calc R . .
H54A H 1.189 1.3865 0.3433 0.117 Uiso 1 1 calc R . .
C55 C 1.4152(7) 1.3939(6) 0.3709(3) 0.086(2) Uani 1 1 d . . .
H55C H 1.4172 1.3991 0.4099 0.129 Uiso 1 1 calc R . .
H55B H 1.4213 1.4545 0.3592 0.129 Uiso 1 1 calc R . .
H55A H 1.4835 1.3806 0.3639 0.129 Uiso 1 1 calc R . .
C56 C 1.3552(6) 1.1587(5) 0.1647(2) 0.0645(17) Uani 1 1 d . . .
H56 H 1.3691 1.1141 0.1888 0.077 Uiso 1 1 calc R . .
C57 C 1.2573(7) 1.0995(5) 0.1145(2) 0.0703(19) Uani 1 1 d . . .
H57C H 1.2822 1.0542 0.0959 0.106 Uiso 1 1 calc R . .
H57B H 1.2451 1.1424 0.09 0.106 Uiso 1 1 calc R . .
H57A H 1.1814 1.0636 0.1253 0.106 Uiso 1 1 calc R . .
C58 C 1.4734(8) 1.2142(7) 0.1461(4) 0.113(3) Uani 1 1 d . . .
H58C H 1.5388 1.2512 0.1779 0.169 Uiso 1 1 calc R . .
H58B H 1.4607 1.2581 0.1225 0.169 Uiso 1 1 calc R . .
H58A H 1.4954 1.1683 0.1262 0.169 Uiso 1 1 calc R . .
O1 O 0.8672(5) 1.0702(4) 0.1716(2) 0.0939(17) Uani 1 1 d D A .
C59 C 0.9696(7) 1.1473(5) 0.1622(3) 0.085(2) Uani 1 1 d D . .
H59A H 0.9948 1.1271 0.13 0.102 Uiso 1 1 calc R A .
H59B H 1.0387 1.1691 0.194 0.102 Uiso 1 1 calc R . .
C60 C 0.9302(9) 1.2236(7) 0.1533(6) 0.160(5) Uani 1 1 d D A .
H60A H 0.9602 1.2545 0.123 0.192 Uiso 1 1 calc R . .
H60B H 0.9603 1.2732 0.1864 0.192 Uiso 1 1 calc R . .
C61 C 0.7926(10) 1.1741(7) 0.1397(7) 0.176(6) Uani 1 1 d D . .
H61A H 0.7596 1.2007 0.1668 0.211 Uiso 1 1 calc R A .
H61B H 0.7594 1.1833 0.1033 0.211 Uiso 1 1 calc R . .
C62 C 0.7612(7) 1.0715(6) 0.1409(4) 0.099(3) Uani 1 1 d D A .
H62A H 0.6922 1.0437 0.1585 0.119 Uiso 1 1 calc R . .
H62B H 0.7397 1.0347 0.1038 0.119 Uiso 1 1 calc R . .
O3 O 1.2643(6) 0.8487(5) 0.0951(2) 0.1053(19) Uani 1 1 d D . .
C67 C 1.1569(10) 0.8125(9) 0.0539(4) 0.129(4) Uani 1 1 d D . .
H67A H 1.1184 0.7413 0.0493 0.155 Uiso 1 1 calc R . .
H67B H 1.0994 0.8372 0.0647 0.155 Uiso 1 1 calc R . .
C68 C 1.1814(17) 0.8401(19) 0.0041(7) 0.287(13) Uani 1 1 d D . .
H68A H 1.1497 0.8877 -0.0062 0.344 Uiso 1 1 calc R . .
H68B H 1.1487 0.784 -0.0256 0.344 Uiso 1 1 calc R . .
C69 C 1.3204(19) 0.8847(17) 0.0198(7) 0.263(11) Uani 1 1 d D . .
H69A H 1.3491 0.8437 -0.001 0.316 Uiso 1 1 calc R . .
H69B H 1.3508 0.9485 0.0085 0.316 Uiso 1 1 calc R . .
C70 C 1.3750(11) 0.8971(9) 0.0779(6) 0.143(4) Uani 1 1 d D . .
H70A H 1.4303 0.8647 0.0843 0.171 Uiso 1 1 calc R . .
H70B H 1.4179 0.9657 0.0952 0.171 Uiso 1 1 calc R . .
O4 O 1.3674(6) 0.7540(5) 0.1726(3) 0.114(2) Uani 1 1 d D . .
C71 C 1.4190(13) 0.7405(7) 0.2251(6) 0.173(6) Uani 1 1 d D . .
H71A H 1.3908 0.7668 0.2544 0.207 Uiso 1 1 calc R . .
H71B H 1.5087 0.771 0.2331 0.207 Uiso 1 1 calc R . .
C72 C 1.3716(12) 0.6342(7) 0.2182(6) 0.159(5) Uani 1 1 d D . .
H72A H 1.313 0.6083 0.2412 0.19 Uiso 1 1 calc R . .
H72B H 1.4381 0.6135 0.2274 0.19 Uiso 1 1 calc R . .
C73 C 1.3064(10) 0.5999(8) 0.1549(6) 0.143(4) Uani 1 1 d D . .
H73A H 1.322 0.546 0.1389 0.172 Uiso 1 1 calc R . .
H73B H 1.2178 0.5798 0.1493 0.172 Uiso 1 1 calc R . .
C74 C 1.3629(14) 0.6863(8) 0.1317(5) 0.177(7) Uani 1 1 d D . .
H74A H 1.4447 0.696 0.1269 0.213 Uiso 1 1 calc R . .
H74B H 1.312 0.6854 0.0968 0.213 Uiso 1 1 calc R . .
C75 C 1.1569(8) 0.6464(6) 0.5612(3) 0.087(2) Uani 1 1 d . . .
H75B H 1.2135 0.7153 0.5719 0.104 Uiso 1 1 calc R . .
H75A H 1.1677 0.6138 0.5924 0.104 Uiso 1 1 calc R . .
C76 C 1.0323(8) 0.6379(6) 0.5485(4) 0.099(3) Uani 1 1 d . . .
H76C H 1.0152 0.6662 0.5804 0.148 Uiso 1 1 calc R . .
H76B H 0.9761 0.5698 0.538 0.148 Uiso 1 1 calc R . .
H76A H 1.0222 0.672 0.5184 0.148 Uiso 1 1 calc R . .
C77 C 1.2955(9) 0.6006(7) 0.5265(5) 0.122(4) Uani 1 1 d . . .
H77B H 1.2973 0.5604 0.5548 0.147 Uiso 1 1 calc R . .
H77A H 1.3595 0.6662 0.5411 0.147 Uiso 1 1 calc R . .
C78 C 1.3235(12) 0.5615(9) 0.4794(6) 0.174(6) Uani 1 1 d . . .
H78C H 1.4024 0.5589 0.4897 0.261 Uiso 1 1 calc R . .
H78B H 1.3262 0.6027 0.4518 0.261 Uiso 1 1 calc R . .
H78A H 1.2608 0.4965 0.4646 0.261 Uiso 1 1 calc R . .
O2 O 0.7634(6) 1.0462(5) 0.2696(3) 0.114(2) Uani 0.516(9) 1 d PD A 1
C63 C 0.6466(13) 1.0030(13) 0.2664(7) 0.104(2) Uiso 0.516(9) 1 d PD A 1
H63A H 0.6061 0.9463 0.237 0.125 Uiso 0.516(9) 1 calc PR A 1
H63B H 0.6064 1.0474 0.2618 0.125 Uiso 0.516(9) 1 calc PR A 1
C64 C 0.6522(16) 0.9748(12) 0.3220(6) 0.104(2) Uiso 0.516(9) 1 d PD A 1
H64A H 0.6717 0.9182 0.3238 0.125 Uiso 0.516(9) 1 calc PR A 1
H64B H 0.5768 0.9632 0.3347 0.125 Uiso 0.516(9) 1 calc PR A 1
C66 C 0.8194(18) 1.1325(11) 0.3131(7) 0.104(2) Uiso 0.516(9) 1 d PD A 1
H66A H 0.7902 1.1829 0.3061 0.125 Uiso 0.516(9) 1 calc PR A 1
H66B H 0.9091 1.1602 0.3226 0.125 Uiso 0.516(9) 1 calc PR A 1
C65 C 0.7605(17) 1.0708(13) 0.3531(7) 0.104(2) Uiso 0.516(9) 1 d PD A 1
H65A H 0.7308 1.1071 0.3767 0.125 Uiso 0.516(9) 1 calc PR A 1
H65B H 0.8215 1.0556 0.3765 0.125 Uiso 0.516(9) 1 calc PR A 1
O2A O 0.7634(6) 1.0462(5) 0.2696(3) 0.114(2) Uani 0.484(9) 1 d P A 2
C63A C 0.6860(17) 0.9842(14) 0.3023(7) 0.104(2) Uiso 0.484(9) 1 d PD A 2
H63C H 0.6784 0.9173 0.2948 0.125 Uiso 0.484(9) 1 calc PR A 2
H63D H 0.604 0.9834 0.2947 0.125 Uiso 0.484(9) 1 calc PR A 2
C64A C 0.7538(19) 1.0317(12) 0.3617(7) 0.104(2) Uiso 0.484(9) 1 d PD A 2
H64C H 0.8097 1.004 0.3775 0.125 Uiso 0.484(9) 1 calc PR A 2
H64D H 0.6992 1.0329 0.3859 0.125 Uiso 0.484(9) 1 calc PR A 2
C65A C 0.8204(18) 1.1317(13) 0.3439(7) 0.104(2) Uiso 0.484(9) 1 d PD A 2
H65C H 0.8111 1.1818 0.3678 0.125 Uiso 0.484(9) 1 calc PR A 2
H65D H 0.908 1.1469 0.3505 0.125 Uiso 0.484(9) 1 calc PR A 2
C66A C 0.777(2) 1.1391(11) 0.2848(7) 0.104(2) Uiso 0.484(9) 1 d PD A 2
H66C H 0.7003 1.147 0.2777 0.125 Uiso 0.484(9) 1 calc PR A 2
H66D H 0.8398 1.1879 0.2704 0.125 Uiso 0.484(9) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
Li Li -0.0003 0.0001 '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
N1 Y1 N2 81.58(15) . . ?
N1 Y1 Cl4 89.49(10) . . ?
N2 Y1 Cl4 89.66(10) . . ?
N1 Y1 Cl3 87.12(11) . . ?
N2 Y1 Cl3 104.28(10) . . ?
Cl4 Y1 Cl3 164.98(5) . . ?
N1 Y1 Cl2 167.49(11) . . ?
N2 Y1 Cl2 87.82(10) . . ?
Cl4 Y1 Cl2 97.11(5) . . ?
Cl3 Y1 Cl2 89.09(5) . . ?
N1 Y1 Cl1 113.45(11) . . ?
N2 Y1 Cl1 163.72(10) . . ?
Cl4 Y1 Cl1 84.44(5) . . ?
Cl3 Y1 Cl1 83.50(5) . . ?
Cl2 Y1 Cl1 77.91(4) . . ?
N4 Y2 N3 82.60(14) . . ?
N4 Y2 Cl5 88.44(10) . . ?
N3 Y2 Cl5 101.96(10) . . ?
N4 Y2 Cl6 88.62(11) . . ?
N3 Y2 Cl6 91.32(10) . . ?
Cl5 Y2 Cl6 165.90(5) . . ?
N4 Y2 Cl2 169.51(10) . . ?
N3 Y2 Cl2 88.01(11) . . ?
Cl5 Y2 Cl2 88.96(5) . . ?
Cl6 Y2 Cl2 96.28(5) . . ?
N4 Y2 Cl1 112.02(10) . . ?
N3 Y2 Cl1 164.89(11) . . ?
Cl5 Y2 Cl1 82.90(5) . . ?
Cl6 Y2 Cl1 85.43(5) . . ?
Cl2 Y2 Cl1 77.71(4) . . ?
O1 Li1 O2 98.7(5) . . ?
O1 Li1 Cl5 111.6(5) . . ?
O2 Li1 Cl5 101.7(5) . . ?
O1 Li1 Cl4 114.0(5) . . ?
O2 Li1 Cl4 103.9(5) . . ?
Cl5 Li1 Cl4 122.6(4) . . ?
O3 Li2 O4 99.1(6) . . ?
O3 Li2 Cl6 115.9(7) . . ?
O4 Li2 Cl6 102.4(6) . . ?
O3 Li2 Cl3 111.1(6) . . ?
O4 Li2 Cl3 106.4(6) . . ?
Cl6 Li2 Cl3 118.9(5) . . ?
Y1 Cl1 Y2 100.12(4) . . ?
Y1 Cl2 Y2 104.25(4) . . ?
Li2 Cl3 Y1 119.1(3) . . ?
Li1 Cl4 Y1 109.9(3) . . ?
Li1 Cl5 Y2 114.5(3) . . ?
Li2 Cl6 Y2 115.0(3) . . ?
C77 O5 C75 115.6(7) . . ?
C1 N1 C6 116.7(4) . . ?
C1 N1 Y1 121.3(3) . . ?
C6 N1 Y1 121.8(3) . . ?
C3 N2 C18 117.1(4) . . ?
C3 N2 Y1 122.3(3) . . ?
C18 N2 Y1 120.2(3) . . ?
C30 N3 C35 117.3(4) . . ?
C30 N3 Y2 120.9(3) . . ?
C35 N3 Y2 121.6(3) . . ?
C32 N4 C47 117.8(4) . . ?
C32 N4 Y2 119.2(3) . . ?
C47 N4 Y2 122.7(3) . . ?
N1 C1 C2 125.1(5) . . ?
N1 C1 C4 120.7(5) . . ?
C2 C1 C4 114.2(5) . . ?
C1 C2 C3 131.4(5) . . ?
N2 C3 C2 124.7(5) . . ?
N2 C3 C5 121.5(5) . . ?
C2 C3 C5 113.7(5) . . ?
C7 C6 C11 120.7(5) . . ?
C7 C6 N1 121.0(5) . . ?
C11 C6 N1 118.3(5) . . ?
C6 C7 C8 118.4(5) . . ?
C6 C7 C12 123.1(5) . . ?
C8 C7 C12 118.5(6) . . ?
C9 C8 C7 120.6(6) . . ?
C10 C9 C8 120.7(6) . . ?
C9 C10 C11 121.0(6) . . ?
C10 C11 C6 118.6(6) . . ?
C10 C11 C15 118.8(5) . . ?
C6 C11 C15 122.7(5) . . ?
C7 C12 C14 114.2(6) . . ?
C7 C12 C13 110.2(6) . . ?
C14 C12 C13 110.0(6) . . ?
C11 C15 C17 112.4(6) . . ?
C11 C15 C16 112.1(5) . . ?
C17 C15 C16 109.5(5) . . ?
C23 C18 C19 121.0(5) . . ?
C23 C18 N2 118.1(5) . . ?
C19 C18 N2 120.9(5) . . ?
C20 C19 C18 117.1(5) . . ?
C20 C19 C24 119.0(5) . . ?
C18 C19 C24 123.8(5) . . ?
C21 C20 C19 122.9(6) . . ?
C20 C21 C22 119.1(6) . . ?
C21 C22 C23 121.7(6) . . ?
C22 C23 C18 118.2(5) . . ?
C22 C23 C27 120.7(5) . . ?
C18 C23 C27 121.1(5) . . ?
C25 C24 C19 113.0(6) . . ?
C25 C24 C26 107.8(5) . . ?
C19 C24 C26 110.2(6) . . ?
C29 C27 C23 111.2(5) . . ?
C29 C27 C28 110.5(5) . . ?
C23 C27 C28 113.3(5) . . ?
N3 C30 C31 125.2(5) . . ?
N3 C30 C33 121.5(5) . . ?
C31 C30 C33 113.3(5) . . ?
C32 C31 C30 131.3(5) . . ?
N4 C32 C31 125.5(5) . . ?
N4 C32 C34 120.2(5) . . ?
C31 C32 C34 114.2(5) . . ?
C36 C35 C40 121.7(5) . . ?
C36 C35 N3 117.9(5) . . ?
C40 C35 N3 120.4(5) . . ?
C37 C36 C35 117.4(5) . . ?
C37 C36 C41 120.6(5) . . ?
C35 C36 C41 121.9(5) . . ?
C38 C37 C36 121.6(6) . . ?
C37 C38 C39 120.4(6) . . ?
C38 C39 C40 120.9(6) . . ?
C39 C40 C35 117.9(6) . . ?
C39 C40 C44 118.5(5) . . ?
C35 C40 C44 123.6(5) . . ?
C36 C41 C43 111.7(5) . . ?
C36 C41 C42 112.8(5) . . ?
C43 C41 C42 109.4(5) . . ?
C40 C44 C46 112.6(6) . . ?
C40 C44 C45 111.0(5) . . ?
C46 C44 C45 107.3(6) . . ?
C48 C47 C52 120.4(5) . . ?
C48 C47 N4 119.1(5) . . ?
C52 C47 N4 120.6(5) . . ?
C49 C48 C47 119.2(6) . . ?
C49 C48 C53 118.7(5) . . ?
C47 C48 C53 122.0(5) . . ?
C50 C49 C48 121.1(6) . . ?
C51 C50 C49 119.7(6) . . ?
C50 C51 C52 122.1(6) . . ?
C51 C52 C47 117.5(6) . . ?
C51 C52 C56 118.9(6) . . ?
C47 C52 C56 123.6(5) . . ?
C48 C53 C54 113.7(6) . . ?
C48 C53 C55 110.6(5) . . ?
C54 C53 C55 109.5(5) . . ?
C52 C56 C57 112.2(6) . . ?
C52 C56 C58 110.2(6) . . ?
C57 C56 C58 107.9(6) . . ?
C62 O1 C59 108.8(6) . . ?
C62 O1 Li1 123.1(6) . . ?
C59 O1 Li1 125.2(5) . . ?
O1 C59 C60 105.3(7) . . ?
C59 C60 C61 105.1(8) . . ?
C62 C61 C60 106.0(8) . . ?
O1 C62 C61 104.2(7) . . ?
C67 O3 C70 115.8(8) . . ?
C67 O3 Li2 119.8(7) . . ?
C70 O3 Li2 124.0(8) . . ?
C68 C67 O3 111.1(11) . . ?
C67 C68 C69 99.3(13) . . ?
C70 C69 C68 115.8(13) . . ?
O3 C70 C69 97.2(11) . . ?
C74 O4 C71 111.3(9) . . ?
C74 O4 Li2 123.3(9) . . ?
C71 O4 Li2 120.1(8) . . ?
O4 C71 C72 101.7(10) . . ?
C71 C72 C73 103.3(10) . . ?
C74 C73 C72 102.9(10) . . ?
O4 C74 C73 98.6(8) . . ?
O5 C75 C76 111.6(7) . . ?
O5 C77 C78 114.0(10) . . ?
C63 O2 C66 110.1(12) . . ?
C63 O2 Li1 129.4(10) . . ?
C66 O2 Li1 119.9(9) . . ?
O2 C63 C64 98.0(12) . . ?
C63 C64 C65 96.6(13) . . ?
O2 C66 C65 89.9(11) . . ?
C66 C65 C64 110.6(14) . . ?
C63A C64A C65A 91.4(13) . . ?
C66A C65A C64A 116.4(14) . . ?
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 N1 2.344(4) . ?
Y1 N2 2.356(4) . ?
Y1 Cl4 2.6180(14) . ?
Y1 Cl3 2.6189(15) . ?
Y1 Cl2 2.6740(13) . ?
Y1 Cl1 2.7543(14) . ?
Y2 N4 2.340(4) . ?
Y2 N3 2.361(4) . ?
Y2 Cl5 2.6088(14) . ?
Y2 Cl6 2.6129(14) . ?
Y2 Cl2 2.6811(14) . ?
Y2 Cl1 2.7590(13) . ?
Li1 O1 1.933(12) . ?
Li1 O2 1.985(12) . ?
Li1 Cl5 2.329(10) . ?
Li1 Cl4 2.342(10) . ?
Li2 O3 1.923(15) . ?
Li2 O4 1.951(14) . ?
Li2 Cl6 2.330(12) . ?
Li2 Cl3 2.353(13) . ?
O5 C77 1.370(10) . ?
O5 C75 1.410(9) . ?
N1 C1 1.336(7) . ?
N1 C6 1.450(6) . ?
N2 C3 1.330(6) . ?
N2 C18 1.452(6) . ?
N3 C30 1.326(6) . ?
N3 C35 1.454(6) . ?
N4 C32 1.343(6) . ?
N4 C47 1.449(6) . ?
C1 C2 1.397(8) . ?
C1 C4 1.521(7) . ?
C2 C3 1.406(7) . ?
C3 C5 1.509(7) . ?
C6 C7 1.394(8) . ?
C6 C11 1.413(7) . ?
C7 C8 1.396(8) . ?
C7 C12 1.515(8) . ?
C8 C9 1.380(9) . ?
C9 C10 1.365(9) . ?
C10 C11 1.385(8) . ?
C11 C15 1.522(8) . ?
C12 C14 1.515(10) . ?
C12 C13 1.523(11) . ?
C15 C17 1.522(9) . ?
C15 C16 1.531(9) . ?
C18 C23 1.406(7) . ?
C18 C19 1.418(7) . ?
C19 C20 1.390(8) . ?
C19 C24 1.517(8) . ?
C20 C21 1.371(10) . ?
C21 C22 1.374(9) . ?
C22 C23 1.395(8) . ?
C23 C27 1.520(8) . ?
C24 C25 1.513(9) . ?
C24 C26 1.550(9) . ?
C27 C29 1.516(8) . ?
C27 C28 1.530(8) . ?
C30 C31 1.403(7) . ?
C30 C33 1.523(7) . ?
C31 C32 1.396(7) . ?
C32 C34 1.512(8) . ?
C35 C36 1.402(7) . ?
C35 C40 1.407(8) . ?
C36 C37 1.390(8) . ?
C36 C41 1.516(8) . ?
C37 C38 1.372(9) . ?
C38 C39 1.373(9) . ?
C39 C40 1.391(8) . ?
C40 C44 1.534(8) . ?
C41 C43 1.526(8) . ?
C41 C42 1.531(8) . ?
C44 C46 1.535(10) . ?
C44 C45 1.539(9) . ?
C47 C48 1.400(8) . ?
C47 C52 1.408(8) . ?
C48 C49 1.392(8) . ?
C48 C53 1.520(8) . ?
C49 C50 1.368(9) . ?
C50 C51 1.367(9) . ?
C51 C52 1.403(8) . ?
C52 C56 1.519(8) . ?
C53 C54 1.524(9) . ?
C53 C55 1.530(9) . ?
C56 C57 1.521(9) . ?
C56 C58 1.548(10) . ?
O1 C62 1.410(8) . ?
O1 C59 1.423(8) . ?
C59 C60 1.452(9) . ?
C60 C61 1.519(11) . ?
C61 C62 1.470(10) . ?
O3 C67 1.413(10) . ?
O3 C70 1.438(9) . ?
C67 C68 1.411(13) . ?
C68 C69 1.534(13) . ?
C69 C70 1.474(12) . ?
O4 C74 1.380(10) . ?
O4 C71 1.443(12) . ?
C71 C72 1.482(11) . ?
C72 C73 1.607(12) . ?
C73 C74 1.463(11) . ?
C75 C76 1.463(11) . ?
C77 C78 1.446(14) . ?
O2 C63 1.311(13) . ?
O2 C66 1.488(13) . ?
C63 C64 1.511(14) . ?
C64 C65 1.568(14) . ?
C66 C65 1.529(14) . ?
C63A C64A 1.549(14) . ?
C64A C65A 1.577(14) . ?
C65A C66A 1.533(14) . ?
