#------------------------------------------------------------------------------
#$Date: 2021-09-08 11:40:31 +0300 (Wed, 08 Sep 2021) $
#$Revision: 269049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564591.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_1564591
loop_
_publ_author_name
'Skvortsov, Grigorii G.'
'Fukin, Georgy K.'
'Cherkasov, Anton V.'
'Kovylina, Tatyana A.'
'Trifonov, Alexander A.'
_publ_section_title
;
 Monoanionic triketiminate ligands: Peculiarity of coordination mode to
 lithium and rare earth ions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119623
_journal_paper_doi               10.1016/j.ica.2020.119623
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C42 H58 Cl2 N3 O2 Y, 0.5(C7 H8)'
_chemical_formula_sum            'C45.5 H62 Cl2 N3 O2 Y'
_chemical_formula_weight         842.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.882(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9044(18)
_cell_length_b                   10.4131(17)
_cell_length_c                   37.838(5)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.71
_cell_volume                     4295.9(11)
_computing_cell_refinement       'Saint 8.34a'
_computing_data_collection       'Saint 8.34a'
_computing_data_reduction        'Saint 8.34a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            58444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.872
_diffrn_reflns_theta_min         2.705
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         12261
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+2.5704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9534
_reflns_number_total             12261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-119623.cif
_cod_data_source_block           07-ycl2nn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C45.50 H62 Cl2 N3 O2 Y'
_cod_database_code               1564591
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.472
_shelx_estimated_absorpt_t_max   0.815
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.21701(2) 0.45346(2) 0.66686(2) 0.01202(5) Uani 1 1 d . . . . .
Cl1 Cl 0.00829(4) 0.35988(5) 0.68399(2) 0.02038(11) Uani 1 1 d . . . . .
Cl2 Cl 0.40140(4) 0.60566(5) 0.65994(2) 0.01822(10) Uani 1 1 d . . . . .
N1 N 0.23638(14) 0.34960(16) 0.61286(4) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.33420(14) 0.27190(15) 0.67922(4) 0.0125(3) Uani 1 1 d . . . . .
N3 N 0.59445(15) 0.18427(16) 0.58479(4) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.31752(17) 0.26745(18) 0.60047(5) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.41002(17) 0.20753(18) 0.62154(5) 0.0115(4) Uani 1 1 d . . . . .
C3 C 0.41073(17) 0.20532(18) 0.65893(5) 0.0116(4) Uani 1 1 d . . . . .
C4 C 0.30544(19) 0.2301(2) 0.56202(5) 0.0186(4) Uani 1 1 d . . . . .
H4A H 0.306674 0.307586 0.547316 0.028 Uiso 1 1 calc R U . . .
H4B H 0.227875 0.184391 0.558093 0.028 Uiso 1 1 calc R U . . .
H4C H 0.373942 0.174172 0.555679 0.028 Uiso 1 1 calc R U . . .
C5 C 0.50833(17) 0.13266(19) 0.60218(5) 0.0134(4) Uani 1 1 d . . . . .
C6 C 0.50313(19) -0.01618(19) 0.59883(5) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.4963(2) -0.0519(2) 0.55937(6) 0.0263(5) Uani 1 1 d . . . . .
H7A H 0.499744 -0.145503 0.556856 0.039 Uiso 1 1 calc R U . . .
H7B H 0.565527 -0.013053 0.547104 0.039 Uiso 1 1 calc R U . . .
H7C H 0.419171 -0.019933 0.549043 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3913(2) -0.0747(2) 0.61609(7) 0.0282(5) Uani 1 1 d . . . . .
H8A H 0.389944 -0.167502 0.611718 0.042 Uiso 1 1 calc R U . . .
H8B H 0.316783 -0.035678 0.606077 0.042 Uiso 1 1 calc R U . . .
H8C H 0.395165 -0.058835 0.641611 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6216(2) -0.0783(2) 0.61365(6) 0.0267(5) Uani 1 1 d . . . . .
H9A H 0.622614 -0.169708 0.607509 0.040 Uiso 1 1 calc R U . . .
H9B H 0.624513 -0.068805 0.639415 0.040 Uiso 1 1 calc R U . . .
H9C H 0.693013 -0.035801 0.603432 0.040 Uiso 1 1 calc R U . . .
C10 C 0.60737(17) 0.31837(19) 0.57944(5) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.64089(18) 0.4050(2) 0.60626(5) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.65543(19) 0.5337(2) 0.59751(6) 0.0194(4) Uani 1 1 d . . . . .
H12A H 0.675248 0.593647 0.615638 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6419(2) 0.5764(2) 0.56332(6) 0.0219(4) Uani 1 1 d . . . . .
H13A H 0.649555 0.665177 0.558064 0.026 Uiso 1 1 calc R U . . .
C14 C 0.61704(19) 0.4894(2) 0.53668(6) 0.0206(4) Uani 1 1 d . . . . .
H14A H 0.610762 0.518515 0.512927 0.025 Uiso 1 1 calc R U . . .
C15 C 0.60109(18) 0.3600(2) 0.54399(5) 0.0175(4) Uani 1 1 d . . . . .
C16 C 0.66788(19) 0.3626(2) 0.64343(5) 0.0201(4) Uani 1 1 d . . . . .
H16A H 0.736358 0.412933 0.653198 0.030 Uiso 1 1 calc R U . . .
H16B H 0.689799 0.271311 0.643516 0.030 Uiso 1 1 calc R U . . .
H16C H 0.595140 0.375749 0.657886 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5833(2) 0.2660(2) 0.51420(5) 0.0237(5) Uani 1 1 d . . . . .
H17A H 0.580609 0.312388 0.491664 0.036 Uiso 1 1 calc R U . . .
H17B H 0.506019 0.219534 0.517292 0.036 Uiso 1 1 calc R U . . .
H17C H 0.651549 0.204811 0.514215 0.036 Uiso 1 1 calc R U . . .
C18 C 0.50370(18) 0.12105(19) 0.67778(5) 0.0161(4) Uani 1 1 d . . . . .
H18A H 0.543148 0.169719 0.696982 0.024 Uiso 1 1 calc R U . . .
H18B H 0.565903 0.093059 0.661017 0.024 Uiso 1 1 calc R U . . .
H18C H 0.462325 0.045744 0.687548 0.024 Uiso 1 1 calc R U . . .
C19 C 0.14211(18) 0.3955(2) 0.58882(5) 0.0152(4) Uani 1 1 d . . . . .
C20 C 0.16374(19) 0.5080(2) 0.56960(5) 0.0186(4) Uani 1 1 d . . . . .
C21 C 0.0691(2) 0.5566(2) 0.54832(6) 0.0271(5) Uani 1 1 d . . . . .
H21A H 0.082198 0.632915 0.535169 0.033 Uiso 1 1 calc R U . . .
C22 C -0.0427(2) 0.4960(3) 0.54602(6) 0.0302(5) Uani 1 1 d . . . . .
H22A H -0.106420 0.531051 0.531597 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0622(2) 0.3841(2) 0.56471(6) 0.0262(5) Uani 1 1 d . . . . .
H23A H -0.139766 0.342873 0.563039 0.031 Uiso 1 1 calc R U . . .
C24 C 0.02984(19) 0.3306(2) 0.58596(5) 0.0193(4) Uani 1 1 d . . . . .
C25 C 0.2867(2) 0.5735(2) 0.57068(6) 0.0265(5) Uani 1 1 d . . . . .
H25A H 0.281848 0.654077 0.557371 0.040 Uiso 1 1 calc R U . . .
H25B H 0.348148 0.517251 0.560103 0.040 Uiso 1 1 calc R U . . .
H25C H 0.310144 0.591688 0.595280 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0090(2) 0.2041(2) 0.60372(6) 0.0252(5) Uani 1 1 d . . . . .
H26A H -0.078813 0.192754 0.607889 0.038 Uiso 1 1 calc R U . . .
H26B H 0.053915 0.202092 0.626351 0.038 Uiso 1 1 calc R U . . .
H26C H 0.038279 0.134604 0.588551 0.038 Uiso 1 1 calc R U . . .
C27 C 0.32934(17) 0.23627(19) 0.71604(5) 0.0135(4) Uani 1 1 d . . . . .
C28 C 0.24853(18) 0.1373(2) 0.72576(5) 0.0166(4) Uani 1 1 d . . . . .
C29 C 0.2375(2) 0.1063(2) 0.76129(5) 0.0208(4) Uani 1 1 d . . . . .
H29A H 0.181794 0.040987 0.768066 0.025 Uiso 1 1 calc R U . . .
C30 C 0.3064(2) 0.1691(2) 0.78690(6) 0.0232(5) Uani 1 1 d . . . . .
H30A H 0.297923 0.147115 0.811105 0.028 Uiso 1 1 calc R U . . .
C31 C 0.38747(19) 0.2639(2) 0.77718(5) 0.0198(4) Uani 1 1 d . . . . .
H31A H 0.435636 0.305578 0.794899 0.024 Uiso 1 1 calc R U . . .
C32 C 0.40040(18) 0.3001(2) 0.74194(5) 0.0157(4) Uani 1 1 d . . . . .
C33 C 0.1775(2) 0.0639(2) 0.69814(6) 0.0207(4) Uani 1 1 d . . . . .
H33A H 0.128344 -0.002585 0.709541 0.031 Uiso 1 1 calc R U . . .
H33B H 0.234548 0.023668 0.681727 0.031 Uiso 1 1 calc R U . . .
H33C H 0.123192 0.122796 0.685105 0.031 Uiso 1 1 calc R U . . .
C34 C 0.49272(19) 0.4009(2) 0.73292(5) 0.0185(4) Uani 1 1 d . . . . .
H34A H 0.504658 0.458603 0.753151 0.028 Uiso 1 1 calc R U . . .
H34B H 0.463075 0.450335 0.712469 0.028 Uiso 1 1 calc R U . . .
H34C H 0.570827 0.359833 0.727245 0.028 Uiso 1 1 calc R U . . .
O1 O 0.09161(13) 0.63150(13) 0.64779(4) 0.0182(3) Uani 1 1 d . . . . .
C35 C -0.0396(2) 0.6240(2) 0.63917(7) 0.0270(5) Uani 1 1 d . . . . .
H35A H -0.087211 0.605615 0.660667 0.032 Uiso 1 1 calc R U . . .
H35B H -0.055698 0.555082 0.621675 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0752(3) 0.7534(3) 0.62398(9) 0.0460(8) Uani 1 1 d . . . . .
H36A H -0.132257 0.798814 0.639781 0.055 Uiso 0.557(16) 1 calc R U P A 1
H36B H -0.114729 0.743591 0.600412 0.055 Uiso 0.557(16) 1 calc R U P A 1
H36C H -0.072578 0.752467 0.597841 0.055 Uiso 0.443(16) 1 calc R U P A 2
H36D H -0.158404 0.778701 0.631406 0.055 Uiso 0.443(16) 1 calc R U P A 2
C37 C 0.0468(7) 0.8267(7) 0.6212(3) 0.043(2) Uani 0.557(16) 1 d . . P A 1
H37A H 0.085782 0.812114 0.598139 0.051 Uiso 0.557(16) 1 calc R U P A 1
H37B H 0.035331 0.920042 0.624915 0.051 Uiso 0.557(16) 1 calc R U P A 1
C38 C 0.1203(8) 0.7670(7) 0.6511(3) 0.0329(18) Uani 0.557(16) 1 d . . P A 1
H38A H 0.209162 0.782602 0.648217 0.039 Uiso 0.557(16) 1 calc R U P A 1
H38B H 0.094713 0.801057 0.674235 0.039 Uiso 0.557(16) 1 calc R U P A 1
C37* C 0.0191(9) 0.8413(8) 0.6391(4) 0.042(3) Uani 0.443(16) 1 d . . P A 2
H37C H 0.001917 0.863789 0.663909 0.050 Uiso 0.443(16) 1 calc R U P A 2
H37D H 0.026661 0.920785 0.624912 0.050 Uiso 0.443(16) 1 calc R U P A 2
C38* C 0.1342(9) 0.7555(9) 0.6361(3) 0.0243(18) Uani 0.443(16) 1 d . . P A 2
H38C H 0.163024 0.751663 0.611481 0.029 Uiso 0.443(16) 1 calc R U P A 2
H38D H 0.201663 0.787463 0.651594 0.029 Uiso 0.443(16) 1 calc R U P A 2
O2 O 0.21196(13) 0.53909(15) 0.72499(4) 0.0210(3) Uani 1 1 d . . . . .
C39 C 0.1409(2) 0.4869(2) 0.75421(5) 0.0248(5) Uani 1 1 d . . . . .
H39A H 0.161188 0.395352 0.758302 0.030 Uiso 1 1 calc R U . . .
H39B H 0.051796 0.494570 0.749250 0.030 Uiso 1 1 calc R U . . .
C40 C 0.1782(2) 0.5677(3) 0.78576(6) 0.0330(6) Uani 1 1 d . . . . .
H40A H 0.112042 0.571657 0.803356 0.040 Uiso 1 1 calc R U . . .
H40B H 0.253851 0.534361 0.797272 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1997(2) 0.6971(3) 0.76906(6) 0.0349(6) Uani 1 1 d . . . . .
H41A H 0.121227 0.741710 0.763892 0.042 Uiso 1 1 calc R U . . .
H41B H 0.251518 0.752302 0.784484 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2644(2) 0.6627(2) 0.73573(6) 0.0295(5) Uani 1 1 d . . . . .
H42A H 0.249637 0.728585 0.717280 0.035 Uiso 1 1 calc R U . . .
H42B H 0.353842 0.655031 0.740104 0.035 Uiso 1 1 calc R U . . .
C1S C 0.0498(4) 0.0360(4) 0.49259(11) 0.0374(12) Uani 0.5 1 d DG . P B -1
C2S C -0.0366(4) 0.1018(3) 0.51226(10) 0.045(6) Uani 0.5 1 d DG . P B -1
H2SA H -0.028780 0.191827 0.515721 0.054 Uiso 0.5 1 calc R U P B -1
C3S C -0.1344(3) 0.0359(4) 0.52686(10) 0.0373(12) Uani 0.5 1 d G . P B -1
H3SA H -0.193460 0.080890 0.540300 0.045 Uiso 0.5 1 calc R U P B -1
C4S C -0.1459(4) -0.0958(4) 0.52179(12) 0.041(3) Uani 0.5 1 d G . P B -1
H4SA H -0.212724 -0.140804 0.531767 0.049 Uiso 0.5 1 calc R U P B -1
C5S C -0.0595(4) -0.1616(3) 0.50212(11) 0.0409(14) Uani 0.5 1 d G . P B -1
H5SA H -0.067306 -0.251563 0.498655 0.049 Uiso 0.5 1 calc R U P B -1
C6S C 0.0383(4) -0.0957(4) 0.48752(10) 0.030(5) Uani 0.5 1 d DG . P B -1
H6SA H 0.097376 -0.140629 0.474075 0.036 Uiso 0.5 1 calc R U P B -1
C7S C 0.1588(7) 0.1076(7) 0.4769(2) 0.056(4) Uani 0.5 1 d D . P B -1
H7SA H 0.145698 0.200398 0.479030 0.084 Uiso 0.5 1 calc R U P B -1
H7SB H 0.166407 0.084743 0.451916 0.084 Uiso 0.5 1 calc R U P B -1
H7SC H 0.234099 0.083587 0.489743 0.084 Uiso 0.5 1 calc R U P B -1
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
N1 Y1 N2 75.01(5) . .
N1 Y1 O2 173.03(5) . .
N2 Y1 O2 98.02(5) . .
N1 Y1 O1 98.85(5) . .
N2 Y1 O1 173.76(5) . .
O2 Y1 O1 88.12(5) . .
N1 Y1 Cl1 97.94(4) . .
N2 Y1 Cl1 97.30(4) . .
O2 Y1 Cl1 82.84(4) . .
O1 Y1 Cl1 82.32(4) . .
N1 Y1 Cl2 96.62(4) . .
N2 Y1 Cl2 95.35(4) . .
O2 Y1 Cl2 83.83(4) . .
O1 Y1 Cl2 86.35(4) . .
Cl1 Y1 Cl2 162.752(19) . .
C1 N1 C19 117.70(16) . .
C1 N1 Y1 133.11(13) . .
C19 N1 Y1 109.04(11) . .
C3 N2 C27 116.98(16) . .
C3 N2 Y1 130.71(12) . .
C27 N2 Y1 112.01(11) . .
C5 N3 C10 124.39(17) . .
N1 C1 C2 123.95(17) . .
N1 C1 C4 117.36(17) . .
C2 C1 C4 118.59(17) . .
C3 C2 C1 124.15(17) . .
C3 C2 C5 118.67(16) . .
C1 C2 C5 117.00(16) . .
N2 C3 C2 124.90(17) . .
N2 C3 C18 116.76(16) . .
C2 C3 C18 118.33(17) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C2 124.24(18) . .
N3 C5 C6 113.85(17) . .
C2 C5 C6 121.62(17) . .
C8 C6 C7 107.01(18) . .
C8 C6 C9 110.39(19) . .
C7 C6 C9 106.21(17) . .
C8 C6 C5 113.15(17) . .
C7 C6 C5 108.73(17) . .
C9 C6 C5 111.02(17) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 119.91(19) . .
C11 C10 N3 123.75(18) . .
C15 C10 N3 115.79(18) . .
C12 C11 C10 118.52(19) . .
C12 C11 C16 119.10(18) . .
C10 C11 C16 122.30(19) . .
C13 C12 C11 121.7(2) . .
C13 C12 H12A 119.2 . .
C11 C12 H12A 119.2 . .
C12 C13 C14 119.5(2) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C13 C14 C15 121.1(2) . .
C13 C14 H14A 119.5 . .
C15 C14 H14A 119.5 . .
C14 C15 C10 118.95(19) . .
C14 C15 C17 119.86(19) . .
C10 C15 C17 121.13(19) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C3 C18 H18A 109.5 . .
C3 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C3 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 121.16(18) . .
C20 C19 N1 118.71(18) . .
C24 C19 N1 120.09(18) . .
C21 C20 C19 118.3(2) . .
C21 C20 C25 120.2(2) . .
C19 C20 C25 121.46(18) . .
C22 C21 C20 121.2(2) . .
C22 C21 H21A 119.4 . .
C20 C21 H21A 119.4 . .
C21 C22 C23 119.9(2) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C22 C23 C24 121.2(2) . .
C22 C23 H23A 119.4 . .
C24 C23 H23A 119.4 . .
C23 C24 C19 118.2(2) . .
C23 C24 C26 119.9(2) . .
C19 C24 C26 121.89(18) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 120.26(18) . .
C32 C27 N2 121.53(17) . .
C28 C27 N2 118.19(17) . .
C29 C28 C27 119.11(19) . .
C29 C28 C33 120.26(19) . .
C27 C28 C33 120.61(18) . .
C30 C29 C28 121.0(2) . .
C30 C29 H29A 119.5 . .
C28 C29 H29A 119.5 . .
C31 C30 C29 119.72(19) . .
C31 C30 H30A 120.1 . .
C29 C30 H30A 120.1 . .
C30 C31 C32 121.5(2) . .
C30 C31 H31A 119.2 . .
C32 C31 H31A 119.2 . .
C31 C32 C27 118.40(19) . .
C31 C32 C34 119.04(18) . .
C27 C32 C34 122.51(17) . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C38 O1 C35 106.2(3) . .
C38* O1 C35 107.3(4) . .
C38 O1 Y1 127.1(3) . .
C38* O1 Y1 126.6(4) . .
C35 O1 Y1 125.02(12) . .
O1 C35 C36 106.29(19) . .
O1 C35 H35A 110.5 . .
C36 C35 H35A 110.5 . .
O1 C35 H35B 110.5 . .
C36 C35 H35B 110.5 . .
H35A C35 H35B 108.7 . .
C37* C36 C35 103.4(4) . .
C35 C36 C37 104.5(3) . .
C35 C36 H36A 110.8 . .
C37 C36 H36A 110.8 . .
C35 C36 H36B 110.8 . .
C37 C36 H36B 110.8 . .
H36A C36 H36B 108.9 . .
C37* C36 H36C 111.1 . .
C35 C36 H36C 111.1 . .
C37* C36 H36D 111.1 . .
C35 C36 H36D 111.1 . .
H36C C36 H36D 109.1 . .
C38 C37 C36 101.3(6) . .
C38 C37 H37A 111.5 . .
C36 C37 H37A 111.5 . .
C38 C37 H37B 111.5 . .
C36 C37 H37B 111.5 . .
H37A C37 H37B 109.3 . .
O1 C38 C37 103.1(7) . .
O1 C38 H38A 111.2 . .
C37 C38 H38A 111.2 . .
O1 C38 H38B 111.2 . .
C37 C38 H38B 111.2 . .
H38A C38 H38B 109.1 . .
C36 C37* C38* 100.1(7) . .
C36 C37* H37C 111.8 . .
C38* C37* H37C 111.8 . .
C36 C37* H37D 111.8 . .
C38* C37* H37D 111.8 . .
H37C C37* H37D 109.5 . .
O1 C38* C37* 103.3(8) . .
O1 C38* H38C 111.1 . .
C37* C38* H38C 111.1 . .
O1 C38* H38D 111.1 . .
C37* C38* H38D 111.1 . .
H38C C38* H38D 109.1 . .
C42 O2 C39 109.01(16) . .
C42 O2 Y1 124.96(13) . .
C39 O2 Y1 125.44(12) . .
O2 C39 C40 104.50(18) . .
O2 C39 H39A 110.9 . .
C40 C39 H39A 110.9 . .
O2 C39 H39B 110.9 . .
C40 C39 H39B 110.9 . .
H39A C39 H39B 108.9 . .
C41 C40 C39 102.03(19) . .
C41 C40 H40A 111.4 . .
C39 C40 H40A 111.4 . .
C41 C40 H40B 111.4 . .
C39 C40 H40B 111.4 . .
H40A C40 H40B 109.2 . .
C42 C41 C40 102.5(2) . .
C42 C41 H41A 111.3 . .
C40 C41 H41A 111.3 . .
C42 C41 H41B 111.3 . .
C40 C41 H41B 111.3 . .
H41A C41 H41B 109.2 . .
O2 C42 C41 104.9(2) . .
O2 C42 H42A 110.8 . .
C41 C42 H42A 110.8 . .
O2 C42 H42B 110.8 . .
C41 C42 H42B 110.8 . .
H42A C42 H42B 108.8 . .
C2S C1S C6S 120.0 . .
C2S C1S C7S 120.3(3) . .
C6S C1S C7S 119.7(3) . .
C3S C2S C1S 120.0 . .
C3S C2S H2SA 120.0 . .
C1S C2S H2SA 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3SA 120.0 . .
C4S C3S H3SA 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4SA 120.0 . .
C3S C4S H4SA 120.0 . .
C4S C5S C6S 120.0 . .
C4S C5S H5SA 120.0 . .
C6S C5S H5SA 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6SA 120.0 . .
C1S C6S H6SA 120.0 . .
C1S C7S H7SA 109.5 . .
C1S C7S H7SB 109.5 . .
H7SA C7S H7SB 109.5 . .
C1S C7S H7SC 109.5 . .
H7SA C7S H7SC 109.5 . .
H7SB C7S H7SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N1 2.3242(16) .
Y1 N2 2.3255(16) .
Y1 O2 2.3746(14) .
Y1 O1 2.4077(14) .
Y1 Cl1 2.5682(6) .
Y1 Cl2 2.5767(6) .
N1 C1 1.322(2) .
N1 C19 1.444(2) .
N2 C3 1.336(2) .
N2 C27 1.444(2) .
N3 C5 1.274(3) .
N3 C10 1.418(3) .
C1 C2 1.420(3) .
C1 C4 1.510(3) .
C2 C3 1.415(3) .
C2 C5 1.522(3) .
C3 C18 1.511(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.556(3) .
C6 C8 1.520(3) .
C6 C7 1.539(3) .
C6 C9 1.543(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.402(3) .
C10 C15 1.410(3) .
C11 C12 1.389(3) .
C11 C16 1.499(3) .
C12 C13 1.374(3) .
C12 H12A 0.9500 .
C13 C14 1.379(3) .
C13 H13A 0.9500 .
C14 C15 1.387(3) .
C14 H14A 0.9500 .
C15 C17 1.503(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.401(3) .
C19 C24 1.401(3) .
C20 C21 1.393(3) .
C20 C25 1.504(3) .
C21 C22 1.374(4) .
C21 H21A 0.9500 .
C22 C23 1.382(4) .
C22 H22A 0.9500 .
C23 C24 1.392(3) .
C23 H23A 0.9500 .
C24 C26 1.498(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C32 1.407(3) .
C27 C28 1.408(3) .
C28 C29 1.390(3) .
C28 C33 1.501(3) .
C29 C30 1.382(3) .
C29 H29A 0.9500 .
C30 C31 1.379(3) .
C30 H30A 0.9500 .
C31 C32 1.395(3) .
C31 H31A 0.9500 .
C32 C34 1.498(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O1 C38 1.450(8) .
O1 C38* 1.443(10) .
O1 C35 1.465(3) .
C35 C36 1.513(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37* 1.484(9) .
C36 C37 1.538(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 H36C 0.9900 .
C36 H36D 0.9900 .
C37 C38 1.508(13) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C37* C38* 1.546(15) .
C37* H37C 0.9900 .
C37* H37D 0.9900 .
C38* H38C 0.9900 .
C38* H38D 0.9900 .
O2 C42 1.464(3) .
O2 C39 1.465(3) .
C39 C40 1.511(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.508(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.498(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.531(5) .
C2S C3S 1.3900 .
C2S H2SA 0.9500 .
C3S C4S 1.3900 .
C3S H3SA 0.9500 .
C4S C5S 1.3900 .
C4S H4SA 0.9500 .
C5S C6S 1.3900 .
C5S H5SA 0.9500 .
C6S H6SA 0.9500 .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
