#------------------------------------------------------------------------------
#$Date: 2021-11-23 10:34:50 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/61/4066143.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_4066143
loop_
_publ_author_name
'Panda, Tarun K.'
'Kaneko, Hiroshi'
'Pal, Kuntal'
'Tsurugi, Hayato'
'Mashima, Kazushi'
_publ_section_title
;
 Salt Metathesis and Direct Reduction Reactions Leading to Group 3 Metal
 Complexes with
 aN,N′-Bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene Ligand
 and Their Solid-State Structures
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2610
_journal_paper_doi               10.1021/om1003144
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C68 H104 Cl2 N4 O4 Y2, 2/3(C4 H8 O)'
_chemical_formula_sum            'C70.66667 H109.33333 Cl2 N4 O4.66667 Y2'
_chemical_formula_weight         1338.34
_chemical_name_common            3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.635(5)
_cell_angle_beta                 81.052(5)
_cell_angle_gamma                88.202(5)
_cell_formula_units_Z            3
_cell_length_a                   17.055(5)
_cell_length_b                   19.159(5)
_cell_length_c                   19.855(5)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6369(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            146855
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2132.0
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         29034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1449P)²+9.2827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                22354
_reflns_number_total             29034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1003144_si_002.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C212 H328 Cl6 N12 O14 Y6'
_cod_original_formula_weight         4015.02
_cod_original_formula_moiety         '3(C68 H104 Cl2 N4 O4 Y2), 2(C4 H8 O)'
_cod_original_formula_units_Z            1
_cod_database_code               4066143
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
Y1 Y 0.552203(19) 0.045224(16) 0.577710(15) 0.03250(8) Uani 1 1 d .
Y2 Y 0.562763(17) 0.529455(14) 0.077112(15) 0.02847(8) Uani 1 1 d .
Y3 Y 0.961982(16) 0.056859(15) 0.087565(15) 0.02862(8) Uani 1 1 d .
Cl1 Cl 0.41739(6) 0.05004(5) 0.51543(5) 0.0466(2) Uani 1 1 d .
Cl2 Cl 0.42587(4) 0.55783(4) 0.02581(4) 0.03337(16) Uani 1 1 d .
Cl3 Cl 1.05198(5) -0.05706(4) 0.04757(4) 0.03816(18) Uani 1 1 d .
O1 O 0.50500(16) -0.05125(13) 0.65940(13) 0.0448(6) Uani 1 1 d .
O2 O 0.47095(15) 0.11052(13) 0.65696(12) 0.0413(5) Uani 1 1 d .
O3 O 0.66756(13) 0.45794(11) 0.10918(12) 0.0361(5) Uani 1 1 d .
O4 O 0.48445(14) 0.45256(12) 0.16306(12) 0.0392(5) Uani 1 1 d .
O5 O 1.07232(13) 0.13109(12) 0.04775(12) 0.0347(5) Uani 1 1 d .
O6 O 1.01836(14) 0.03315(13) 0.18919(12) 0.0409(5) Uani 1 1 d .
O7 O 0.1338(8) 0.3811(5) 0.8048(8) 0.330(9) Uani 1 1 d .
N1 N 0.66433(17) 0.03741(15) 0.62525(14) 0.0373(6) Uani 1 1 d .
N2 N 0.61946(18) 0.13939(15) 0.52584(14) 0.0387(6) Uani 1 1 d .
N3 N 0.64095(16) 0.61766(13) 0.02496(14) 0.0319(5) Uani 1 1 d .
N4 N 0.56347(16) 0.60023(13) 0.15985(14) 0.0332(6) Uani 1 1 d .
N5 N 0.89599(15) 0.15522(14) 0.11786(14) 0.0333(6) Uani 1 1 d .
N6 N 0.84358(15) 0.01736(14) 0.14174(14) 0.0331(6) Uani 1 1 d .
C1 C 0.7014(2) 0.10365(19) 0.61239(18) 0.0423(8) Uani 1 1 d .
H1 H 0.7409 0.1134 0.6373 0.051 Uiso 1 1 calc R
C2 C 0.6799(2) 0.15282(19) 0.56414(18) 0.0436(8) Uani 1 1 d .
H2 H 0.7051 0.1960 0.5560 0.052 Uiso 1 1 calc R
C3 C 0.6280(2) 0.1763(2) 0.45878(18) 0.0456(9) Uani 1 1 d .
C4 C 0.6921(3) 0.1605(2) 0.4090(2) 0.0562(10) Uani 1 1 d .
C5 C 0.6986(3) 0.1975(3) 0.3435(2) 0.0737(14) Uani 1 1 d .
H5 H 0.7399 0.1863 0.3098 0.088 Uiso 1 1 calc R
C6 C 0.6451(3) 0.2503(3) 0.3278(2) 0.0725(14) Uani 1 1 d .
H6 H 0.6513 0.2749 0.2843 0.087 Uiso 1 1 calc R
C7 C 0.5832(3) 0.2660(2) 0.3765(2) 0.0569(11) Uani 1 1 d .
H7 H 0.5474 0.3016 0.3657 0.068 Uiso 1 1 calc R
C8 C 0.5726(3) 0.22971(19) 0.44221(18) 0.0466(9) Uani 1 1 d .
C9 C 0.5036(3) 0.2514(2) 0.4941(2) 0.0522(10) Uani 1 1 d .
H9 H 0.4986 0.2154 0.5335 0.063 Uiso 1 1 calc R
C10 C 0.4247(3) 0.2576(3) 0.4685(3) 0.0767(15) Uani 1 1 d .
H10A H 0.4273 0.2934 0.4304 0.115 Uiso 1 1 calc R
H10B H 0.3841 0.2698 0.5047 0.115 Uiso 1 1 calc R
H10C H 0.4123 0.2135 0.4542 0.115 Uiso 1 1 calc R
C11 C 0.5210(4) 0.3206(4) 0.5196(3) 0.102(2) Uani 1 1 d .
H11A H 0.5662 0.3145 0.5432 0.153 Uiso 1 1 calc R
H11B H 0.4757 0.3349 0.5504 0.153 Uiso 1 1 calc R
H11C H 0.5319 0.3559 0.4813 0.153 Uiso 1 1 calc R
C12 C 0.7529(3) 0.1039(3) 0.4241(2) 0.0632(12) Uani 1 1 d .
H12 H 0.7367 0.0821 0.4711 0.076 Uiso 1 1 calc R
C13 C 0.7583(4) 0.0461(3) 0.3763(2) 0.0817(16) Uani 1 1 d .
H13A H 0.7063 0.0284 0.3762 0.123 Uiso 1 1 calc R
H13B H 0.7920 0.0086 0.3919 0.123 Uiso 1 1 calc R
H13C H 0.7802 0.0649 0.3306 0.123 Uiso 1 1 calc R
C14 C 0.8354(3) 0.1351(3) 0.4204(3) 0.0870(17) Uani 1 1 d .
H14A H 0.8710 0.0994 0.4361 0.130 Uiso 1 1 calc R
H14B H 0.8318 0.1728 0.4488 0.130 Uiso 1 1 calc R
H14C H 0.8550 0.1527 0.3738 0.130 Uiso 1 1 calc R
C15 C 0.70098(19) -0.01485(18) 0.66752(18) 0.0362(7) Uani 1 1 d .
C16 C 0.7479(2) -0.06887(19) 0.6367(2) 0.0436(8) Uani 1 1 d .
C17 C 0.7783(2) -0.1232(2) 0.6791(2) 0.0503(9) Uani 1 1 d .
H17 H 0.8077 -0.1594 0.6593 0.060 Uiso 1 1 calc R
C18 C 0.7654(2) -0.12392(19) 0.7498(2) 0.0476(9) Uani 1 1 d .
H18 H 0.7852 -0.1607 0.7772 0.057 Uiso 1 1 calc R
C19 C 0.7230(2) -0.06960(19) 0.7790(2) 0.0430(8) Uani 1 1 d .
H19 H 0.7159 -0.0696 0.8264 0.052 Uiso 1 1 calc R
C20 C 0.69026(19) -0.01455(18) 0.73958(18) 0.0375(7) Uani 1 1 d .
C21 C 0.6484(2) 0.04567(19) 0.77434(18) 0.0415(8) Uani 1 1 d .
H21 H 0.6232 0.0753 0.7401 0.050 Uiso 1 1 calc R
C22 C 0.7089(2) 0.0907(2) 0.7992(2) 0.0482(9) Uani 1 1 d .
H22A H 0.7365 0.0622 0.8311 0.072 Uiso 1 1 calc R
H22B H 0.6817 0.1285 0.8213 0.072 Uiso 1 1 calc R
H22C H 0.7463 0.1094 0.7607 0.072 Uiso 1 1 calc R
C23 C 0.5836(3) 0.0212(3) 0.8335(2) 0.0576(10) Uani 1 1 d .
H23A H 0.5451 -0.0052 0.8168 0.086 Uiso 1 1 calc R
H23B H 0.5580 0.0614 0.8529 0.086 Uiso 1 1 calc R
H23C H 0.6067 -0.0078 0.8680 0.086 Uiso 1 1 calc R
C24 C 0.7709(2) -0.0657(2) 0.5598(2) 0.0535(10) Uani 1 1 d .
H24 H 0.7326 -0.0345 0.5389 0.064 Uiso 1 1 calc R
C25 C 0.7698(3) -0.1362(3) 0.5311(3) 0.0804(16) Uani 1 1 d .
H25A H 0.8117 -0.1659 0.5459 0.121 Uiso 1 1 calc R
H25B H 0.7775 -0.1290 0.4820 0.121 Uiso 1 1 calc R
H25C H 0.7196 -0.1582 0.5476 0.121 Uiso 1 1 calc R
C26 C 0.8529(3) -0.0324(3) 0.5391(2) 0.0669(12) Uani 1 1 d .
H26A H 0.8512 0.0139 0.5534 0.100 Uiso 1 1 calc R
H26B H 0.8675 -0.0296 0.4902 0.100 Uiso 1 1 calc R
H26C H 0.8913 -0.0607 0.5607 0.100 Uiso 1 1 calc R
C27 C 0.5396(3) -0.12162(19) 0.6527(2) 0.0543(10) Uani 1 1 d .
H27A H 0.5939 -0.1187 0.6293 0.065 Uiso 1 1 calc R
H27B H 0.5090 -0.1481 0.6272 0.065 Uiso 1 1 calc R
C28 C 0.5368(4) -0.1551(3) 0.7238(3) 0.0858(19) Uani 1 1 d .
H28A H 0.5823 -0.1424 0.7434 0.103 Uiso 1 1 calc R
H28B H 0.5351 -0.2059 0.7256 0.103 Uiso 1 1 calc R
C29 C 0.4620(5) -0.1264(3) 0.7600(3) 0.095(2) Uani 1 1 d .
H29A H 0.4683 -0.1187 0.8063 0.114 Uiso 1 1 calc R
H29B H 0.4191 -0.1590 0.7624 0.114 Uiso 1 1 calc R
C30 C 0.4436(3) -0.0559(3) 0.7185(2) 0.0719(14) Uani 1 1 d .
H30A H 0.3915 -0.0565 0.7048 0.086 Uiso 1 1 calc R
H30B H 0.4460 -0.0168 0.7451 0.086 Uiso 1 1 calc R
C31 C 0.5053(2) 0.1674(2) 0.6856(2) 0.0490(9) Uani 1 1 d .
H31A H 0.5506 0.1866 0.6542 0.059 Uiso 1 1 calc R
H31B H 0.5227 0.1501 0.7288 0.059 Uiso 1 1 calc R
C32 C 0.4412(2) 0.2230(2) 0.6967(2) 0.0520(9) Uani 1 1 d .
H32A H 0.4269 0.2283 0.7452 0.062 Uiso 1 1 calc R
H32B H 0.4588 0.2680 0.6726 0.062 Uiso 1 1 calc R
C33 C 0.3711(2) 0.1967(2) 0.6681(2) 0.0529(10) Uani 1 1 d .
H33A H 0.3714 0.2158 0.6207 0.064 Uiso 1 1 calc R
H33B H 0.3211 0.2089 0.6950 0.064 Uiso 1 1 calc R
C34 C 0.3850(2) 0.1181(2) 0.6740(2) 0.0527(10) Uani 1 1 d .
H34A H 0.3664 0.0969 0.7201 0.063 Uiso 1 1 calc R
H34B H 0.3582 0.0966 0.6420 0.063 Uiso 1 1 calc R
C35 C 0.65877(19) 0.66058(16) 0.07367(17) 0.0336(7) Uani 1 1 d .
H35 H 0.6971 0.6950 0.0607 0.040 Uiso 1 1 calc R
C36 C 0.62131(19) 0.65248(16) 0.13837(17) 0.0342(7) Uani 1 1 d .
H36 H 0.6335 0.6817 0.1696 0.041 Uiso 1 1 calc R
C37 C 0.5084(2) 0.61310(17) 0.21905(17) 0.0346(7) Uani 1 1 d .
C38 C 0.4440(2) 0.6602(2) 0.21216(19) 0.0438(8) Uani 1 1 d .
C39 C 0.3890(3) 0.6716(3) 0.2704(2) 0.0603(11) Uani 1 1 d .
H39 H 0.3471 0.7033 0.2663 0.072 Uiso 1 1 calc R
C40 C 0.3962(3) 0.6366(3) 0.3335(2) 0.0601(11) Uani 1 1 d .
H40 H 0.3586 0.6438 0.3715 0.072 Uiso 1 1 calc R
C41 C 0.4594(2) 0.5906(2) 0.34058(19) 0.0487(9) Uani 1 1 d .
H41 H 0.4640 0.5673 0.3835 0.058 Uiso 1 1 calc R
C42 C 0.5162(2) 0.57856(18) 0.28449(18) 0.0389(7) Uani 1 1 d .
C43 C 0.5872(2) 0.5319(2) 0.29463(19) 0.0464(9) Uani 1 1 d .
H43 H 0.6034 0.5101 0.2522 0.056 Uiso 1 1 calc R
C44 C 0.6571(3) 0.5754(2) 0.3055(2) 0.0570(10) Uani 1 1 d .
H44A H 0.6703 0.6097 0.2666 0.085 Uiso 1 1 calc R
H44B H 0.7021 0.5450 0.3105 0.085 Uiso 1 1 calc R
H44C H 0.6427 0.5987 0.3461 0.085 Uiso 1 1 calc R
C45 C 0.5715(3) 0.4724(2) 0.3532(2) 0.0596(11) Uani 1 1 d .
H45A H 0.5646 0.4917 0.3964 0.089 Uiso 1 1 calc R
H45B H 0.6157 0.4400 0.3507 0.089 Uiso 1 1 calc R
H45C H 0.5243 0.4482 0.3491 0.089 Uiso 1 1 calc R
C46 C 0.4335(2) 0.6998(2) 0.1434(2) 0.0503(10) Uani 1 1 d .
H46 H 0.4673 0.6765 0.1077 0.060 Uiso 1 1 calc R
C47 C 0.3482(3) 0.6982(3) 0.1288(3) 0.0676(13) Uani 1 1 d .
H47A H 0.3306 0.6505 0.1346 0.101 Uiso 1 1 calc R
H47B H 0.3461 0.7183 0.0827 0.101 Uiso 1 1 calc R
H47C H 0.3144 0.7249 0.1602 0.101 Uiso 1 1 calc R
C48 C 0.4610(3) 0.7751(2) 0.1379(2) 0.0582(11) Uani 1 1 d .
H48A H 0.4327 0.7980 0.1752 0.087 Uiso 1 1 calc R
H48B H 0.4507 0.7996 0.0952 0.087 Uiso 1 1 calc R
H48C H 0.5169 0.7754 0.1397 0.087 Uiso 1 1 calc R
C49 C 0.66957(18) 0.64369(16) -0.04451(17) 0.0323(6) Uani 1 1 d .
C50 C 0.7317(2) 0.60774(17) -0.08306(18) 0.0371(7) Uani 1 1 d .
C51 C 0.7599(2) 0.63446(18) -0.15028(19) 0.0416(8) Uani 1 1 d .
H51 H 0.8013 0.6112 -0.1754 0.050 Uiso 1 1 calc R
C52 C 0.7274(2) 0.69518(19) -0.18064(19) 0.0440(8) Uani 1 1 d .
H52 H 0.7468 0.7123 -0.2256 0.053 Uiso 1 1 calc R
C53 C 0.6660(2) 0.72981(19) -0.14338(19) 0.0424(8) Uani 1 1 d .
H53 H 0.6442 0.7703 -0.1640 0.051 Uiso 1 1 calc R
C54 C 0.6357(2) 0.70567(17) -0.07572(17) 0.0358(7) Uani 1 1 d .
C55 C 0.5669(2) 0.74524(18) -0.03815(19) 0.0407(8) Uani 1 1 d .
H55 H 0.5583 0.7253 0.0100 0.049 Uiso 1 1 calc R
C56 C 0.4911(2) 0.7365(2) -0.0677(2) 0.0515(9) Uani 1 1 d .
H56A H 0.4976 0.7572 -0.1145 0.077 Uiso 1 1 calc R
H56B H 0.4478 0.7594 -0.0414 0.077 Uiso 1 1 calc R
H56C H 0.4802 0.6874 -0.0658 0.077 Uiso 1 1 calc R
C57 C 0.5848(2) 0.8237(2) -0.0407(3) 0.0558(10) Uani 1 1 d .
H57A H 0.6335 0.8289 -0.0233 0.084 Uiso 1 1 calc R
H57B H 0.5423 0.8463 -0.0131 0.084 Uiso 1 1 calc R
H57C H 0.5898 0.8450 -0.0872 0.084 Uiso 1 1 calc R
C58 C 0.8450(2) 0.5665(2) -0.0234(3) 0.0580(11) Uani 1 1 d .
H58A H 0.8803 0.5910 -0.0602 0.087 Uiso 1 1 calc R
H58B H 0.8717 0.5258 -0.0046 0.087 Uiso 1 1 calc R
H58C H 0.8288 0.5970 0.0116 0.087 Uiso 1 1 calc R
C59 C 0.7719(2) 0.54368(17) -0.05067(19) 0.0382(7) Uani 1 1 d .
H59 H 0.7347 0.5233 -0.0113 0.046 Uiso 1 1 calc R
C60 C 0.7932(3) 0.4867(2) -0.0993(2) 0.0551(10) Uani 1 1 d .
H60A H 0.7470 0.4760 -0.1182 0.083 Uiso 1 1 calc R
H60B H 0.8114 0.4451 -0.0743 0.083 Uiso 1 1 calc R
H60C H 0.8343 0.5033 -0.1357 0.083 Uiso 1 1 calc R
C61 C 0.7303(2) 0.48336(19) 0.1422(2) 0.0423(8) Uani 1 1 d .
H61A H 0.7113 0.5219 0.1684 0.051 Uiso 1 1 calc R
H61B H 0.7756 0.4988 0.1086 0.051 Uiso 1 1 calc R
C62 C 0.7517(3) 0.4194(2) 0.1889(2) 0.0507(9) Uani 1 1 d .
H62A H 0.8067 0.4208 0.1959 0.061 Uiso 1 1 calc R
H62B H 0.7179 0.4168 0.2331 0.061 Uiso 1 1 calc R
C63 C 0.7378(2) 0.35727(19) 0.15008(18) 0.0434(8) Uani 1 1 d .
H63A H 0.7056 0.3221 0.1799 0.052 Uiso 1 1 calc R
H63B H 0.7879 0.3357 0.1323 0.052 Uiso 1 1 calc R
C64 C 0.6947(2) 0.38843(17) 0.09172(19) 0.0405(8) Uani 1 1 d .
H64A H 0.7303 0.3918 0.0484 0.049 Uiso 1 1 calc R
H64B H 0.6501 0.3596 0.0882 0.049 Uiso 1 1 calc R
C65 C 0.4007(2) 0.4690(2) 0.1853(2) 0.0454(8) Uani 1 1 d .
H65A H 0.3675 0.4500 0.1565 0.054 Uiso 1 1 calc R
H65B H 0.3918 0.5194 0.1835 0.054 Uiso 1 1 calc R
C66 C 0.3832(2) 0.4348(2) 0.2581(2) 0.0525(10) Uani 1 1 d .
H66A H 0.3274 0.4236 0.2707 0.063 Uiso 1 1 calc R
H66B H 0.3981 0.4648 0.2902 0.063 Uiso 1 1 calc R
C67 C 0.4343(3) 0.3689(2) 0.2559(2) 0.0568(11) Uani 1 1 d .
H67A H 0.4471 0.3526 0.3010 0.068 Uiso 1 1 calc R
H67B H 0.4078 0.3318 0.2392 0.068 Uiso 1 1 calc R
C68 C 0.5081(3) 0.3915(2) 0.2069(2) 0.0490(9) Uani 1 1 d .
H68A H 0.5493 0.4039 0.2319 0.059 Uiso 1 1 calc R
H68B H 0.5280 0.3539 0.1796 0.059 Uiso 1 1 calc R
C69 C 0.1400(5) 0.4505(4) 0.7818(5) 0.125(3) Uani 1 1 d .
H69A H 0.1639 0.4559 0.7339 0.150 Uiso 1 1 calc R
H69B H 0.1740 0.4728 0.8076 0.150 Uiso 1 1 calc R
C70 C 0.0628(5) 0.4842(5) 0.7891(7) 0.174(5) Uani 1 1 d .
H70A H 0.0655 0.5333 0.7963 0.209 Uiso 1 1 calc R
H70B H 0.0357 0.4800 0.7503 0.209 Uiso 1 1 calc R
C71 C 0.0277(7) 0.4430(8) 0.8487(7) 0.255(9) Uani 1 1 d .
H71A H 0.0343 0.4655 0.8888 0.306 Uiso 1 1 calc R
H71B H -0.0287 0.4392 0.8479 0.306 Uiso 1 1 calc R
C72 C 0.0632(5) 0.3746(6) 0.8529(5) 0.144(3) Uani 1 1 d .
H72A H 0.0284 0.3403 0.8411 0.173 Uiso 1 1 calc R
H72B H 0.0750 0.3605 0.8987 0.173 Uiso 1 1 calc R
C73 C 0.82493(19) 0.13824(18) 0.16210(17) 0.0367(7) Uani 1 1 d .
H73 H 0.7953 0.1734 0.1835 0.044 Uiso 1 1 calc R
C74 C 0.79944(19) 0.07156(17) 0.17369(16) 0.0340(7) Uani 1 1 d .
H74 H 0.7523 0.0611 0.2030 0.041 Uiso 1 1 calc R
C75 C 0.9070(2) 0.22754(17) 0.09374(18) 0.0386(7) Uani 1 1 d .
C76 C 0.8814(3) 0.2546(2) 0.0313(2) 0.0583(12) Uani 1 1 d .
C77 C 0.8985(4) 0.3245(3) 0.0058(3) 0.0812(19) Uani 1 1 d .
H77 H 0.8840 0.3420 -0.0361 0.097 Uiso 1 1 calc R
C78 C 0.9360(3) 0.3683(3) 0.0408(3) 0.0801(18) Uani 1 1 d .
H78 H 0.9464 0.4146 0.0229 0.096 Uiso 1 1 calc R
C79 C 0.9574(2) 0.3426(2) 0.1018(3) 0.0678(14) Uani 1 1 d .
H79 H 0.9818 0.3723 0.1260 0.081 Uiso 1 1 calc R
C80 C 0.9439(2) 0.27284(18) 0.1298(2) 0.0484(9) Uani 1 1 d .
C81 C 0.9670(3) 0.2486(2) 0.1988(3) 0.0749(17) Uani 1 1 d .
H81 H 0.9675 0.1971 0.2047 0.090 Uiso 1 1 calc R
C82 C 0.9075(4) 0.2743(4) 0.2556(3) 0.109(3) Uani 1 1 d .
H82A H 0.9075 0.3247 0.2515 0.164 Uiso 1 1 calc R
H82B H 0.9217 0.2561 0.2991 0.164 Uiso 1 1 calc R
H82C H 0.8556 0.2585 0.2522 0.164 Uiso 1 1 calc R
C83 C 1.0502(3) 0.2740(4) 0.2074(5) 0.123(3) Uani 1 1 d .
H83A H 1.0885 0.2627 0.1692 0.185 Uiso 1 1 calc R
H83B H 1.0651 0.2512 0.2492 0.185 Uiso 1 1 calc R
H83C H 1.0484 0.3240 0.2091 0.185 Uiso 1 1 calc R
C84 C 0.8327(3) 0.2103(3) -0.0058(2) 0.0681(14) Uani 1 1 d .
H84 H 0.8468 0.1610 0.0063 0.082 Uiso 1 1 calc R
C85 C 0.8487(4) 0.2242(4) -0.0839(3) 0.109(3) Uani 1 1 d .
H85A H 0.8275 0.2696 -0.0980 0.164 Uiso 1 1 calc R
H85B H 0.8238 0.1888 -0.1036 0.164 Uiso 1 1 calc R
H85C H 0.9049 0.2231 -0.0994 0.164 Uiso 1 1 calc R
C86 C 0.7450(3) 0.2195(2) 0.0208(2) 0.0669(13) Uani 1 1 d .
H86A H 0.7357 0.2079 0.0696 0.100 Uiso 1 1 calc R
H86B H 0.7147 0.1890 -0.0002 0.100 Uiso 1 1 calc R
H86C H 0.7290 0.2673 0.0098 0.100 Uiso 1 1 calc R
C87 C 0.7997(2) -0.04455(18) 0.14082(17) 0.0369(7) Uani 1 1 d .
C88 C 0.8195(2) -0.10850(19) 0.1771(2) 0.0453(8) Uani 1 1 d .
C89 C 0.7752(3) -0.1684(2) 0.1738(2) 0.0566(11) Uani 1 1 d .
H89 H 0.7884 -0.2110 0.1969 0.068 Uiso 1 1 calc R
C90 C 0.7131(3) -0.1654(3) 0.1374(2) 0.0660(14) Uani 1 1 d .
H90 H 0.6843 -0.2056 0.1363 0.079 Uiso 1 1 calc R
C91 C 0.6935(3) -0.1032(3) 0.1028(2) 0.0653(14) Uani 1 1 d .
H91 H 0.6507 -0.1018 0.0787 0.078 Uiso 1 1 calc R
C92 C 0.7354(2) -0.0422(2) 0.10236(19) 0.0483(9) Uani 1 1 d .
C93 C 0.7132(2) 0.0235(3) 0.0595(2) 0.0569(11) Uani 1 1 d .
H93 H 0.7473 0.0612 0.0670 0.068 Uiso 1 1 calc R
C94 C 0.6275(3) 0.0462(4) 0.0816(4) 0.114(3) Uani 1 1 d .
H94A H 0.5924 0.0107 0.0739 0.170 Uiso 1 1 calc R
H94B H 0.6165 0.0896 0.0554 0.170 Uiso 1 1 calc R
H94C H 0.6196 0.0526 0.1295 0.170 Uiso 1 1 calc R
C95 C 0.7280(4) 0.0151(4) -0.0163(2) 0.0865(19) Uani 1 1 d .
H95A H 0.7827 0.0023 -0.0297 0.130 Uiso 1 1 calc R
H95B H 0.7162 0.0586 -0.0419 0.130 Uiso 1 1 calc R
H95C H 0.6946 -0.0211 -0.0255 0.130 Uiso 1 1 calc R
C96 C 0.8835(2) -0.1130(2) 0.2223(2) 0.0506(9) Uani 1 1 d .
H96 H 0.9122 -0.0686 0.2128 0.061 Uiso 1 1 calc R
C97 C 0.8469(3) -0.1201(3) 0.2980(2) 0.0700(13) Uani 1 1 d .
H97A H 0.8120 -0.0807 0.3069 0.105 Uiso 1 1 calc R
H97B H 0.8883 -0.1212 0.3258 0.105 Uiso 1 1 calc R
H97C H 0.8173 -0.1627 0.3089 0.105 Uiso 1 1 calc R
C98 C 0.9442(3) -0.1721(3) 0.2080(3) 0.0706(13) Uani 1 1 d .
H98A H 0.9183 -0.2166 0.2190 0.106 Uiso 1 1 calc R
H98B H 0.9852 -0.1701 0.2357 0.106 Uiso 1 1 calc R
H98C H 0.9670 -0.1667 0.1604 0.106 Uiso 1 1 calc R
C99 C 1.0811(2) 0.17722(18) -0.01645(19) 0.0401(7) Uani 1 1 d .
H99A H 1.0297 0.1919 -0.0284 0.048 Uiso 1 1 calc R
H99B H 1.1105 0.1537 -0.0535 0.048 Uiso 1 1 calc R
C100 C 1.1262(2) 0.2391(2) -0.0028(2) 0.0493(9) Uani 1 1 d .
H10D H 1.0910 0.2726 0.0204 0.059 Uiso 1 1 calc R
H10E H 1.1545 0.2625 -0.0450 0.059 Uiso 1 1 calc R
C101 C 1.1831(3) 0.2047(3) 0.0430(2) 0.0617(12) Uani 1 1 d .
H10F H 1.1980 0.2375 0.0726 0.074 Uiso 1 1 calc R
H10G H 1.2307 0.1877 0.0160 0.074 Uiso 1 1 calc R
C102 C 1.1365(3) 0.1444(3) 0.0846(2) 0.0604(11) Uani 1 1 d .
H10H H 1.1702 0.1030 0.0892 0.073 Uiso 1 1 calc R
H10I H 1.1154 0.1568 0.1301 0.073 Uiso 1 1 calc R
C103 C 0.9742(3) 0.0549(2) 0.2534(2) 0.0549(10) Uani 1 1 d .
H10J H 0.9681 0.1056 0.2499 0.066 Uiso 1 1 calc R
H10K H 0.9218 0.0343 0.2625 0.066 Uiso 1 1 calc R
C104 C 1.0170(4) 0.0319(8) 0.3054(3) 0.209(7) Uani 1 1 d .
H10L H 0.9819 0.0076 0.3433 0.250 Uiso 1 1 calc R
H10M H 1.0383 0.0720 0.3219 0.250 Uiso 1 1 calc R
C105 C 1.0823(3) -0.0154(3) 0.2822(3) 0.0740(15) Uani 1 1 d .
H10N H 1.0722 -0.0630 0.3036 0.089 Uiso 1 1 calc R
H10O H 1.1319 -0.0001 0.2933 0.089 Uiso 1 1 calc R
C106 C 1.0853(2) -0.0120(2) 0.2052(2) 0.0575(11) Uani 1 1 d .
H10P H 1.1350 0.0078 0.1816 0.069 Uiso 1 1 calc R
H10Q H 1.0802 -0.0585 0.1916 0.069 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 '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
N2 Y1 N1 77.12(10) . .
N2 Y1 O2 93.38(10) . .
N1 Y1 O2 99.72(10) . .
N2 Y1 O1 162.39(10) . .
N1 Y1 O1 86.76(10) . .
O2 Y1 O1 82.29(9) . .
N2 Y1 Cl1 103.36(8) . 2_656
N1 Y1 Cl1 101.53(8) . 2_656
O2 Y1 Cl1 155.36(6) . 2_656
O1 Y1 Cl1 86.60(7) . 2_656
N2 Y1 Cl1 103.42(8) . .
N1 Y1 Cl1 177.31(8) . .
O2 Y1 Cl1 82.91(6) . .
O1 Y1 Cl1 93.02(7) . .
Cl1 Y1 Cl1 75.78(3) 2_656 .
N3 Y2 N4 76.74(10) . .
N3 Y2 O3 94.73(9) . .
N4 Y2 O3 94.48(9) . .
N3 Y2 O4 162.32(9) . .
N4 Y2 O4 85.92(9) . .
O3 Y2 O4 83.11(8) . .
N3 Y2 Cl2 102.65(7) . .
N4 Y2 Cl2 106.41(7) . .
O3 Y2 Cl2 155.30(6) . .
O4 Y2 Cl2 85.35(6) . .
N3 Y2 Cl2 100.77(7) . 2_665
N4 Y2 Cl2 175.71(7) . 2_665
O3 Y2 Cl2 82.20(6) . 2_665
O4 Y2 Cl2 96.33(6) . 2_665
Cl2 Y2 Cl2 77.46(3) . 2_665
N6 Y3 N5 76.33(10) . .
N6 Y3 O6 91.27(9) . .
N5 Y3 O6 95.65(9) . .
N6 Y3 O5 161.52(9) . .
N5 Y3 O5 85.80(9) . .
O6 Y3 O5 85.76(8) . .
N6 Y3 Cl3 102.95(7) . 2_755
N5 Y3 Cl3 103.77(7) . 2_755
O6 Y3 Cl3 158.11(6) . 2_755
O5 Y3 Cl3 85.68(6) . 2_755
N6 Y3 Cl3 107.81(7) . .
N5 Y3 Cl3 175.83(7) . .
O6 Y3 Cl3 83.87(7) . .
O5 Y3 Cl3 90.03(6) . .
Cl3 Y3 Cl3 76.02(3) 2_755 .
Y1 Cl1 Y1 104.22(3) 2_656 .
Y2 Cl2 Y2 102.54(3) . 2_665
Y3 Cl3 Y3 103.98(3) 2_755 .
C30 O1 C27 108.0(3) . .
C30 O1 Y1 132.0(3) . .
C27 O1 Y1 120.0(2) . .
C31 O2 C34 106.5(3) . .
C31 O2 Y1 119.7(2) . .
C34 O2 Y1 132.2(2) . .
C64 O3 C61 104.8(2) . .
C64 O3 Y2 131.15(19) . .
C61 O3 Y2 123.08(19) . .
C68 O4 C65 108.9(3) . .
C68 O4 Y2 130.3(2) . .
C65 O4 Y2 120.3(2) . .
C102 O5 C99 108.6(3) . .
C102 O5 Y3 127.1(2) . .
C99 O5 Y3 123.96(18) . .
C106 O6 C103 108.9(3) . .
C106 O6 Y3 131.5(2) . .
C103 O6 Y3 118.6(2) . .
C69 O7 C72 106.0(10) . .
C1 N1 C15 115.8(3) . .
C1 N1 Y1 108.4(2) . .
C15 N1 Y1 135.6(2) . .
C2 N2 C3 114.3(3) . .
C2 N2 Y1 108.9(2) . .
C3 N2 Y1 134.8(2) . .
C35 N3 C49 114.1(3) . .
C35 N3 Y2 110.0(2) . .
C49 N3 Y2 135.6(2) . .
C36 N4 C37 114.7(3) . .
C36 N4 Y2 109.9(2) . .
C37 N4 Y2 133.4(2) . .
C73 N5 C75 116.3(3) . .
C73 N5 Y3 110.6(2) . .
C75 N5 Y3 132.5(2) . .
C74 N6 C87 114.4(3) . .
C74 N6 Y3 110.55(19) . .
C87 N6 Y3 134.0(2) . .
C2 C1 N1 120.5(3) . .
C2 C1 H1 119.7 . .
N1 C1 H1 119.7 . .
C1 C2 N2 120.8(3) . .
C1 C2 H2 119.6 . .
N2 C2 H2 119.6 . .
C4 C3 C8 119.7(3) . .
C4 C3 N2 120.0(4) . .
C8 C3 N2 120.3(3) . .
C5 C4 C3 118.6(4) . .
C5 C4 C12 119.7(4) . .
C3 C4 C12 121.7(4) . .
C6 C5 C4 121.6(5) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C7 C6 C5 119.7(4) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 121.3(4) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C3 119.1(4) . .
C7 C8 C9 118.3(4) . .
C3 C8 C9 122.6(3) . .
C10 C9 C11 109.1(4) . .
C10 C9 C8 114.7(4) . .
C11 C9 C8 110.5(4) . .
C10 C9 H9 107.4 . .
C11 C9 H9 107.4 . .
C8 C9 H9 107.4 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C12 C13 112.9(4) . .
C4 C12 C14 111.2(4) . .
C13 C12 C14 109.2(4) . .
C4 C12 H12 107.8 . .
C13 C12 H12 107.8 . .
C14 C12 H12 107.8 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 119.5(3) . .
C20 C15 N1 121.1(3) . .
C16 C15 N1 119.3(3) . .
C17 C16 C15 118.8(4) . .
C17 C16 C24 119.6(4) . .
C15 C16 C24 121.3(3) . .
C18 C17 C16 121.4(4) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C19 C18 C17 119.3(3) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 122.0(4) . .
C18 C19 H19 119.0 . .
C20 C19 H19 119.0 . .
C19 C20 C15 118.8(3) . .
C19 C20 C21 119.4(3) . .
C15 C20 C21 121.7(3) . .
C20 C21 C23 112.8(3) . .
C20 C21 C22 110.2(3) . .
C23 C21 C22 110.5(3) . .
C20 C21 H21 107.7 . .
C23 C21 H21 107.7 . .
C22 C21 H21 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C16 C24 C25 114.6(4) . .
C16 C24 C26 109.0(3) . .
C25 C24 C26 110.4(4) . .
C16 C24 H24 107.5 . .
C25 C24 H24 107.5 . .
C26 C24 H24 107.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 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 . .
O1 C27 C28 105.3(4) . .
O1 C27 H27A 110.7 . .
C28 C27 H27A 110.7 . .
O1 C27 H27B 110.7 . .
C28 C27 H27B 110.7 . .
H27A C27 H27B 108.8 . .
C27 C28 C29 103.1(4) . .
C27 C28 H28A 111.1 . .
C29 C28 H28A 111.1 . .
C27 C28 H28B 111.1 . .
C29 C28 H28B 111.1 . .
H28A C28 H28B 109.1 . .
C28 C29 C30 107.1(4) . .
C28 C29 H29A 110.3 . .
C30 C29 H29A 110.3 . .
C28 C29 H29B 110.3 . .
C30 C29 H29B 110.3 . .
H29A C29 H29B 108.5 . .
O1 C30 C29 104.0(5) . .
O1 C30 H30A 111.0 . .
C29 C30 H30A 111.0 . .
O1 C30 H30B 111.0 . .
C29 C30 H30B 111.0 . .
H30A C30 H30B 109.0 . .
O2 C31 C32 107.0(3) . .
O2 C31 H31A 110.3 . .
C32 C31 H31A 110.3 . .
O2 C31 H31B 110.3 . .
C32 C31 H31B 110.3 . .
H31A C31 H31B 108.6 . .
C33 C32 C31 105.0(3) . .
C33 C32 H32A 110.7 . .
C31 C32 H32A 110.7 . .
C33 C32 H32B 110.7 . .
C31 C32 H32B 110.7 . .
H32A C32 H32B 108.8 . .
C32 C33 C34 102.8(3) . .
C32 C33 H33A 111.2 . .
C34 C33 H33A 111.2 . .
C32 C33 H33B 111.2 . .
C34 C33 H33B 111.2 . .
H33A C33 H33B 109.1 . .
O2 C34 C33 103.7(3) . .
O2 C34 H34A 111.0 . .
C33 C34 H34A 111.0 . .
O2 C34 H34B 111.0 . .
C33 C34 H34B 111.0 . .
H34A C34 H34B 109.0 . .
C36 C35 N3 120.9(3) . .
C36 C35 H35 119.6 . .
N3 C35 H35 119.6 . .
C35 C36 N4 120.9(3) . .
C35 C36 H36 119.6 . .
N4 C36 H36 119.6 . .
C42 C37 C38 119.4(3) . .
C42 C37 N4 121.1(3) . .
C38 C37 N4 119.5(3) . .
C39 C38 C37 119.2(4) . .
C39 C38 C46 119.1(3) . .
C37 C38 C46 121.6(3) . .
C40 C39 C38 120.9(4) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C39 C40 C41 120.1(4) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 121.1(4) . .
C40 C41 H41 119.5 . .
C42 C41 H41 119.5 . .
C41 C42 C37 119.4(3) . .
C41 C42 C43 119.8(3) . .
C37 C42 C43 120.8(3) . .
C42 C43 C45 114.6(4) . .
C42 C43 C44 110.7(3) . .
C45 C43 C44 109.5(3) . .
C42 C43 H43 107.2 . .
C45 C43 H43 107.2 . .
C44 C43 H43 107.2 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C38 C46 C48 111.3(3) . .
C38 C46 C47 112.7(4) . .
C48 C46 C47 110.2(3) . .
C38 C46 H46 107.5 . .
C48 C46 H46 107.5 . .
C47 C46 H46 107.5 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 C54 119.4(3) . .
C50 C49 N3 120.1(3) . .
C54 C49 N3 120.5(3) . .
C51 C50 C49 119.4(3) . .
C51 C50 C59 119.5(3) . .
C49 C50 C59 121.0(3) . .
C52 C51 C50 121.3(4) . .
C52 C51 H51 119.3 . .
C50 C51 H51 119.3 . .
C53 C52 C51 119.4(3) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C52 C53 C54 121.8(3) . .
C52 C53 H53 119.1 . .
C54 C53 H53 119.1 . .
C53 C54 C49 118.7(3) . .
C53 C54 C55 119.2(3) . .
C49 C54 C55 122.1(3) . .
C54 C55 C56 110.8(3) . .
C54 C55 C57 111.6(3) . .
C56 C55 C57 109.9(3) . .
C54 C55 H55 108.1 . .
C56 C55 H55 108.1 . .
C57 C55 H55 108.1 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C50 C59 C58 109.3(3) . .
C50 C59 C60 113.2(3) . .
C58 C59 C60 111.4(3) . .
C50 C59 H59 107.6 . .
C58 C59 H59 107.6 . .
C60 C59 H59 107.6 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O3 C61 C62 103.5(3) . .
O3 C61 H61A 111.1 . .
C62 C61 H61A 111.1 . .
O3 C61 H61B 111.1 . .
C62 C61 H61B 111.1 . .
H61A C61 H61B 109.0 . .
C63 C62 C61 103.8(3) . .
C63 C62 H62A 111.0 . .
C61 C62 H62A 111.0 . .
C63 C62 H62B 111.0 . .
C61 C62 H62B 111.0 . .
H62A C62 H62B 109.0 . .
C62 C63 C64 105.2(3) . .
C62 C63 H63A 110.7 . .
C64 C63 H63A 110.7 . .
C62 C63 H63B 110.7 . .
C64 C63 H63B 110.7 . .
H63A C63 H63B 108.8 . .
O3 C64 C63 105.4(3) . .
O3 C64 H64A 110.7 . .
C63 C64 H64A 110.7 . .
O3 C64 H64B 110.7 . .
C63 C64 H64B 110.7 . .
H64A C64 H64B 108.8 . .
O4 C65 C66 104.7(3) . .
O4 C65 H65A 110.8 . .
C66 C65 H65A 110.8 . .
O4 C65 H65B 110.8 . .
C66 C65 H65B 110.8 . .
H65A C65 H65B 108.9 . .
C65 C66 C67 102.6(3) . .
C65 C66 H66A 111.3 . .
C67 C66 H66A 111.3 . .
C65 C66 H66B 111.3 . .
C67 C66 H66B 111.3 . .
H66A C66 H66B 109.2 . .
C68 C67 C66 103.9(3) . .
C68 C67 H67A 111.0 . .
C66 C67 H67A 111.0 . .
C68 C67 H67B 111.0 . .
C66 C67 H67B 111.0 . .
H67A C67 H67B 109.0 . .
O4 C68 C67 106.0(3) . .
O4 C68 H68A 110.5 . .
C67 C68 H68A 110.5 . .
O4 C68 H68B 110.5 . .
C67 C68 H68B 110.5 . .
H68A C68 H68B 108.7 . .
O7 C69 C70 110.5(8) . .
O7 C69 H69A 109.6 . .
C70 C69 H69A 109.6 . .
O7 C69 H69B 109.6 . .
C70 C69 H69B 109.6 . .
H69A C69 H69B 108.1 . .
C71 C70 C69 98.2(8) . .
C71 C70 H70A 112.1 . .
C69 C70 H70A 112.1 . .
C71 C70 H70B 112.1 . .
C69 C70 H70B 112.1 . .
H70A C70 H70B 109.8 . .
C72 C71 C70 110.5(10) . .
C72 C71 H71A 109.5 . .
C70 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 108.1 . .
C71 C72 O7 104.5(9) . .
C71 C72 H72A 110.8 . .
O7 C72 H72A 110.8 . .
C71 C72 H72B 110.8 . .
O7 C72 H72B 110.8 . .
H72A C72 H72B 108.9 . .
C74 C73 N5 120.6(3) . .
C74 C73 H73 119.7 . .
N5 C73 H73 119.7 . .
C73 C74 N6 120.7(3) . .
C73 C74 H74 119.7 . .
N6 C74 H74 119.7 . .
C80 C75 N5 121.7(3) . .
C80 C75 C76 118.9(3) . .
N5 C75 C76 119.5(4) . .
C77 C76 C75 118.4(5) . .
C77 C76 C84 120.4(4) . .
C75 C76 C84 121.1(4) . .
C78 C77 C76 122.3(5) . .
C78 C77 H77 118.8 . .
C76 C77 H77 118.8 . .
C79 C78 C77 118.7(4) . .
C79 C78 H78 120.6 . .
C77 C78 H78 120.6 . .
C78 C79 C80 122.2(5) . .
C78 C79 H79 118.9 . .
C80 C79 H79 118.9 . .
C79 C80 C75 119.4(4) . .
C79 C80 C81 119.3(4) . .
C75 C80 C81 121.3(3) . .
C80 C81 C82 110.8(4) . .
C80 C81 C83 113.4(5) . .
C82 C81 C83 107.6(5) . .
C80 C81 H81 108.3 . .
C82 C81 H81 108.3 . .
C83 C81 H81 108.3 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C86 C84 C76 109.7(3) . .
C86 C84 C85 110.7(4) . .
C76 C84 C85 114.6(5) . .
C86 C84 H84 107.2 . .
C76 C84 H84 107.2 . .
C85 C84 H84 107.2 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C84 C86 H86A 109.5 . .
C84 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C84 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C88 C87 N6 120.7(3) . .
C88 C87 C92 119.4(3) . .
N6 C87 C92 119.9(3) . .
C89 C88 C87 118.6(4) . .
C89 C88 C96 119.6(4) . .
C87 C88 C96 121.7(3) . .
C90 C89 C88 121.5(4) . .
C90 C89 H89 119.2 . .
C88 C89 H89 119.2 . .
C91 C90 C89 119.8(4) . .
C91 C90 H90 120.1 . .
C89 C90 H90 120.1 . .
C90 C91 C92 122.0(4) . .
C90 C91 H91 119.0 . .
C92 C91 H91 119.0 . .
C91 C92 C87 118.6(4) . .
C91 C92 C93 118.9(4) . .
C87 C92 C93 122.5(3) . .
C92 C93 C95 112.0(4) . .
C92 C93 C94 111.7(4) . .
C95 C93 C94 110.6(5) . .
C92 C93 H93 107.4 . .
C95 C93 H93 107.4 . .
C94 C93 H93 107.4 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C93 C95 H95A 109.5 . .
C93 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C93 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C88 C96 C97 110.7(4) . .
C88 C96 C98 113.4(4) . .
C97 C96 C98 110.5(4) . .
C88 C96 H96 107.3 . .
C97 C96 H96 107.3 . .
C98 C96 H96 107.3 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C96 C98 H98A 109.5 . .
C96 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C96 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
O5 C99 C100 104.7(3) . .
O5 C99 H99A 110.8 . .
C100 C99 H99A 110.8 . .
O5 C99 H99B 110.8 . .
C100 C99 H99B 110.8 . .
H99A C99 H99B 108.9 . .
C99 C100 C101 102.2(3) . .
C99 C100 H10D 111.3 . .
C101 C100 H10D 111.3 . .
C99 C100 H10E 111.3 . .
C101 C100 H10E 111.3 . .
H10D C100 H10E 109.2 . .
C100 C101 C102 104.0(3) . .
C100 C101 H10F 111.0 . .
C102 C101 H10F 111.0 . .
C100 C101 H10G 111.0 . .
C102 C101 H10G 111.0 . .
H10F C101 H10G 109.0 . .
O5 C102 C101 106.6(3) . .
O5 C102 H10H 110.4 . .
C101 C102 H10H 110.4 . .
O5 C102 H10I 110.4 . .
C101 C102 H10I 110.4 . .
H10H C102 H10I 108.6 . .
C104 C103 O6 107.5(4) . .
C104 C103 H10J 110.2 . .
O6 C103 H10J 110.2 . .
C104 C103 H10K 110.2 . .
O6 C103 H10K 110.2 . .
H10J C103 H10K 108.5 . .
C103 C104 C105 111.6(6) . .
C103 C104 H10L 109.3 . .
C105 C104 H10L 109.3 . .
C103 C104 H10M 109.3 . .
C105 C104 H10M 109.3 . .
H10L C104 H10M 108.0 . .
C104 C105 C106 105.3(4) . .
C104 C105 H10N 110.7 . .
C106 C105 H10N 110.7 . .
C104 C105 H10O 110.7 . .
C106 C105 H10O 110.7 . .
H10N C105 H10O 108.8 . .
O6 C106 C105 105.8(4) . .
O6 C106 H10P 110.6 . .
C105 C106 H10P 110.6 . .
O6 C106 H10Q 110.6 . .
C105 C106 H10Q 110.6 . .
H10P C106 H10Q 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N2 2.232(3) .
Y1 N1 2.254(3) .
Y1 O2 2.369(2) .
Y1 O1 2.391(3) .
Y1 Cl1 2.7222(10) 2_656
Y1 Cl1 2.7695(11) .
Y2 N3 2.243(3) .
Y2 N4 2.245(3) .
Y2 O3 2.342(2) .
Y2 O4 2.392(2) .
Y2 Cl2 2.7058(10) .
Y2 Cl2 2.7612(9) 2_665
Y3 N6 2.247(3) .
Y3 N5 2.255(3) .
Y3 O6 2.361(2) .
Y3 O5 2.376(2) .
Y3 Cl3 2.7298(11) 2_755
Y3 Cl3 2.7468(9) .
Cl1 Y1 2.7222(10) 2_656
Cl2 Y2 2.7612(9) 2_665
Cl3 Y3 2.7298(11) 2_755
O1 C30 1.442(5) .
O1 C27 1.466(5) .
O2 C31 1.461(4) .
O2 C34 1.459(5) .
O3 C64 1.457(4) .
O3 C61 1.461(4) .
O4 C68 1.464(4) .
O4 C65 1.463(4) .
O5 C102 1.451(4) .
O5 C99 1.459(4) .
O6 C106 1.463(4) .
O6 C103 1.471(5) .
O7 C69 1.360(11) .
O7 C72 1.414(12) .
N1 C1 1.416(4) .
N1 C15 1.427(4) .
N2 C2 1.419(5) .
N2 C3 1.425(4) .
N3 C35 1.410(4) .
N3 C49 1.429(4) .
N4 C36 1.412(4) .
N4 C37 1.426(4) .
N5 C73 1.406(4) .
N5 C75 1.423(4) .
N6 C74 1.413(4) .
N6 C87 1.426(4) .
C1 C2 1.352(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.406(6) .
C3 C8 1.418(6) .
C4 C5 1.399(6) .
C4 C12 1.515(7) .
C5 C6 1.384(8) .
C5 H5 0.9300 .
C6 C7 1.367(7) .
C6 H6 0.9300 .
C7 C8 1.396(5) .
C7 H7 0.9300 .
C8 C9 1.518(6) .
C9 C10 1.507(6) .
C9 C11 1.524(6) .
C9 H9 0.9800 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.529(7) .
C12 C14 1.535(7) .
C12 H12 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C20 1.414(5) .
C15 C16 1.422(5) .
C16 C17 1.402(5) .
C16 C24 1.512(6) .
C17 C18 1.385(6) .
C17 H17 0.9300 .
C18 C19 1.378(5) .
C18 H18 0.9300 .
C19 C20 1.397(5) .
C19 H19 0.9300 .
C20 C21 1.513(5) .
C21 C23 1.525(5) .
C21 C22 1.536(5) .
C21 H21 0.9800 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.524(6) .
C24 C26 1.534(6) .
C24 H24 0.9800 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.479(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.483(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.553(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.511(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.523(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.513(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.338(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C42 1.415(5) .
C37 C38 1.413(5) .
C38 C39 1.403(6) .
C38 C46 1.520(5) .
C39 C40 1.376(7) .
C39 H39 0.9300 .
C40 C41 1.385(6) .
C40 H40 0.9300 .
C41 C42 1.392(5) .
C41 H41 0.9300 .
C42 C43 1.508(5) .
C43 C45 1.534(5) .
C43 C44 1.530(6) .
C43 H43 0.9800 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C48 1.519(6) .
C46 C47 1.528(6) .
C46 H46 0.9800 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.415(5) .
C49 C54 1.426(4) .
C50 C51 1.392(5) .
C50 C59 1.516(5) .
C51 C52 1.390(5) .
C51 H51 0.9300 .
C52 C53 1.382(6) .
C52 H52 0.9300 .
C53 C54 1.395(5) .
C53 H53 0.9300 .
C54 C55 1.518(5) .
C55 C56 1.520(5) .
C55 C57 1.538(5) .
C55 H55 0.9800 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 C59 1.526(5) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C60 1.534(5) .
C59 H59 0.9800 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.524(5) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.532(6) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.525(5) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.509(5) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.512(6) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.508(6) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.441(11) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.408(13) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.426(14) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C74 1.346(5) .
C73 H73 0.9300 .
C74 H74 0.9300 .
C75 C80 1.404(5) .
C75 C76 1.418(5) .
C76 C77 1.402(7) .
C76 C84 1.524(7) .
C77 C78 1.376(9) .
C77 H77 0.9300 .
C78 C79 1.356(8) .
C78 H78 0.9300 .
C79 C80 1.401(5) .
C79 H79 0.9300 .
C80 C81 1.505(7) .
C81 C82 1.509(9) .
C81 C83 1.555(7) .
C81 H81 0.9800 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 C86 1.519(7) .
C84 C85 1.528(6) .
C84 H84 0.9800 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C87 C88 1.410(5) .
C87 C92 1.426(5) .
C88 C89 1.407(5) .
C88 C96 1.512(6) .
C89 C90 1.368(7) .
C89 H89 0.9300 .
C90 C91 1.368(8) .
C90 H90 0.9300 .
C91 C92 1.388(6) .
C91 H91 0.9300 .
C92 C93 1.512(6) .
C93 C95 1.513(6) .
C93 C94 1.523(7) .
C93 H93 0.9800 .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 C97 1.528(6) .
C96 C98 1.529(6) .
C96 H96 0.9800 .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 C100 1.503(5) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 C101 1.519(6) .
C100 H10D 0.9700 .
C100 H10E 0.9700 .
C101 C102 1.513(6) .
C101 H10F 0.9700 .
C101 H10G 0.9700 .
C102 H10H 0.9700 .
C102 H10I 0.9700 .
C103 C104 1.382(7) .
C103 H10J 0.9700 .
C103 H10K 0.9700 .
C104 C105 1.464(10) .
C104 H10L 0.9700 .
C104 H10M 0.9700 .
C105 C106 1.515(7) .
C105 H10N 0.9700 .
C105 H10O 0.9700 .
C106 H10P 0.9700 .
C106 H10Q 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 1432.8 8.0
2 0.488 0.958 0.021 6.7 0.2
3 0.513 0.046 0.977 6.5 0.3
