#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:02:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179167 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312882.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_4312882
loop_
_publ_author_name
'Xiao-Ping Yang'
'Bei-Sheng Kang'
'Wai-Kwok Wong'
'Cheng-Yong Su'
'Han-Qin Liu'
_publ_section_title
;
 Syntheses, Crystal Structures, and Luminescent Properties of Lanthanide
 Complexes with Tripodal Ligands Bearing Benzimidazole and Pyridine Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              169
_journal_page_last               179
_journal_paper_doi               10.1021/ic025799p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C55 H56 Cl3 N12 O15 Y'
_chemical_formula_weight         1320.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.36
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.487(2)
_cell_length_b                   41.337(6)
_cell_length_c                   13.729(2)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     6403.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruck CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2892
_diffrn_reflns_av_sigmaI/netI    0.5187
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35313
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         9.75
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.8341
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.141(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.3119
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          9.833
_refine_ls_shift/su_mean         0.234
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1038P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2639
_reflns_number_gt                3027
_reflns_number_total             10653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025799p-4_s1_3.cif
_cod_data_source_block           Y3+A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 -0.90205(8) 0.38373(2) -0.66722(7) 0.0635(5) Uani 1 1 d . . .
O1 O -0.7821(7) 0.41411(17) -0.7076(5) 0.080(2) Uani 1 1 d . . .
O2 O -1.0522(6) 0.41400(17) -0.7718(5) 0.0741(18) Uani 1 1 d . . .
O3 O -0.8660(6) 0.41451(19) -0.5274(6) 0.0787(19) Uani 1 1 d . . .
N1 N -0.9239(7) 0.3562(3) -0.8319(7) 0.075(2) Uani 1 1 d . . .
N2 N -0.9465(8) 0.3143(3) -0.9363(8) 0.093(3) Uani 1 1 d . . .
H2A H -0.9511 0.2943 -0.9558 0.111 Uiso 1 1 calc R . .
N3 N -0.7287(7) 0.3548(2) -0.5369(6) 0.071(2) Uani 1 1 d . . .
N4 N -0.6325(9) 0.3119(2) -0.4440(7) 0.089(3) Uani 1 1 d . . .
H4A H -0.6194 0.2926 -0.4184 0.107 Uiso 1 1 calc R . .
N6 N -0.9268(7) 0.31948(19) -0.6624(7) 0.071(2) Uani 1 1 d . . .
N7 N -0.6158(7) 0.4214(2) -0.7318(7) 0.077(2) Uani 1 1 d . . .
N8 N -0.5387(8) 0.4472(3) -0.7192(8) 0.086(3) Uani 1 1 d . . .
N9 N -1.1986(7) 0.4195(2) -0.9453(6) 0.068(2) Uani 1 1 d . . .
N10 N -1.2293(7) 0.4413(2) -1.0272(7) 0.071(2) Uani 1 1 d . . .
N11 N -0.8195(6) 0.4268(2) -0.3515(6) 0.064(2) Uani 1 1 d . . .
N12 N -0.8031(7) 0.4547(3) -0.2928(7) 0.070(2) Uani 1 1 d . . .
C1 C -0.8888(10) 0.3055(3) -0.7383(9) 0.088(3) Uani 1 1 d . . .
H1A H -0.9244 0.2842 -0.7589 0.105 Uiso 1 1 calc R . .
H1B H -0.8035 0.3026 -0.7034 0.105 Uiso 1 1 calc R . .
C2 C -0.9196(10) 0.3248(3) -0.8342(10) 0.082(3) Uani 1 1 d . . .
C3 C -0.9644(10) 0.3395(3) -1.0008(10) 0.083(3) Uani 1 1 d . . .
C4 C -0.9959(12) 0.3437(5) -1.1109(12) 0.112(4) Uani 1 1 d . . .
H4B H -1.0071 0.3259 -1.1556 0.134 Uiso 1 1 calc R . .
C5 C -1.0096(12) 0.3736(5) -1.1506(13) 0.107(4) Uani 1 1 d . . .
H5A H -1.0324 0.3765 -1.2240 0.128 Uiso 1 1 calc R . .
C6 C -0.9904(10) 0.4006(4) -1.0836(11) 0.089(3) Uani 1 1 d . . .
H6A H -1.0006 0.4211 -1.1138 0.107 Uiso 1 1 calc R . .
C7 C -0.9572(9) 0.3977(3) -0.9752(9) 0.072(3) Uani 1 1 d . . .
H7A H -0.9420 0.4159 -0.9313 0.087 Uiso 1 1 calc R . .
C8 C -0.9474(9) 0.3675(4) -0.9343(9) 0.076(3) Uani 1 1 d . . .
C9 C -0.8529(10) 0.3072(3) -0.5550(9) 0.087(3) Uani 1 1 d . . .
H9A H -0.8399 0.2842 -0.5580 0.104 Uiso 1 1 calc R . .
H9B H -0.8916 0.3108 -0.5079 0.104 Uiso 1 1 calc R . .
C10 C -0.7391(9) 0.3245(3) -0.5134(8) 0.069(3) Uani 1 1 d . . .
C11 C -0.5503(11) 0.3361(4) -0.4230(9) 0.086(3) Uani 1 1 d . . .
C12 C -0.4262(13) 0.3365(5) -0.3543(10) 0.114(5) Uani 1 1 d . . .
H12A H -0.3851 0.3182 -0.3178 0.136 Uiso 1 1 calc R . .
C13 C -0.3712(13) 0.3663(6) -0.3458(13) 0.108(4) Uani 1 1 d . . .
H13A H -0.2904 0.3679 -0.3019 0.130 Uiso 1 1 calc R . .
C14 C -0.4287(13) 0.3928(5) -0.3978(11) 0.100(4) Uani 1 1 d . . .
H14A H -0.3872 0.4121 -0.3898 0.120 Uiso 1 1 calc R . .
C15 C -0.5506(10) 0.3921(3) -0.4641(8) 0.077(3) Uani 1 1 d . . .
H15A H -0.5913 0.4106 -0.4983 0.093 Uiso 1 1 calc R . .
C16 C -0.6067(9) 0.3636(3) -0.4766(7) 0.064(3) Uani 1 1 d . . .
C17 C -1.0537(10) 0.3132(3) -0.6954(10) 0.089(3) Uani 1 1 d . . .
H17A H -1.0642 0.2906 -0.6826 0.107 Uiso 1 1 calc R . .
H17B H -1.0965 0.3172 -0.7722 0.107 Uiso 1 1 calc R . .
N5 N -1.0663(8) 0.3637(3) -0.6175(7) 0.086(3) Uani 1 1 d . . .
C18 C -1.1063(12) 0.3340(4) -0.6360(10) 0.093(4) Uani 1 1 d . . .
C19 C -1.1941(16) 0.3223(5) -0.6155(13) 0.123(5) Uani 1 1 d . . .
H19A H -1.2190 0.3010 -0.6329 0.147 Uiso 1 1 calc R . .
C20 C -1.2485(16) 0.3424(6) -0.5672(15) 0.137(6) Uani 1 1 d . . .
H20A H -1.3094 0.3349 -0.5512 0.165 Uiso 1 1 calc R . .
C21 C -1.2066(15) 0.3746(5) -0.5441(11) 0.113(4) Uani 1 1 d . . .
H21A H -1.2381 0.3890 -0.5113 0.136 Uiso 1 1 calc R . .
C22 C -1.1202(12) 0.3836(4) -0.5712(11) 0.093(3) Uani 1 1 d . . .
H22A H -1.0945 0.4050 -0.5578 0.112 Uiso 1 1 calc R . .
C23 C -0.6532(11) 0.3997(4) -0.9058(12) 0.104(4) Uani 1 1 d . . .
H23A H -0.6625 0.4204 -0.9345 0.125 Uiso 1 1 calc R . .
C24 C -0.6685(14) 0.3736(8) -0.9681(16) 0.136(6) Uani 1 1 d . . .
H24A H -0.6903 0.3766 -1.0412 0.163 Uiso 1 1 calc R . .
C25 C -0.6540(16) 0.3433(7) -0.930(2) 0.129(5) Uani 1 1 d . . .
H25A H -0.6635 0.3258 -0.9753 0.155 Uiso 1 1 calc R . .
C26 C -0.6259(15) 0.3386(4) -0.827(2) 0.129(5) Uani 1 1 d . . .
H26A H -0.6182 0.3176 -0.7997 0.155 Uiso 1 1 calc R . .
C27 C -0.6076(13) 0.3653(5) -0.7576(14) 0.107(4) Uani 1 1 d . . .
H27A H -0.5848 0.3621 -0.6843 0.129 Uiso 1 1 calc R . .
C28 C -0.6230(9) 0.3949(4) -0.7976(10) 0.075(3) Uani 1 1 d . . .
C29 C -0.6974(10) 0.4325(3) -0.6977(8) 0.065(3) Uani 1 1 d . . .
C30 C -0.6687(10) 0.4639(3) -0.6611(8) 0.076(3) Uani 1 1 d . . .
H30A H -0.7092 0.4770 -0.6329 0.091 Uiso 1 1 calc R . .
C31 C -0.5681(10) 0.4721(3) -0.6744(9) 0.081(3) Uani 1 1 d . . .
C32 C -0.4251(11) 0.4425(4) -0.7231(12) 0.123(5) Uani 1 1 d . . .
H32A H -0.3824 0.4625 -0.7078 0.185 Uiso 1 1 calc R . .
H32B H -0.4382 0.4351 -0.7937 0.185 Uiso 1 1 calc R . .
H32C H -0.3799 0.4266 -0.6706 0.185 Uiso 1 1 calc R . .
C33 C -0.4959(12) 0.5030(3) -0.6435(12) 0.112(4) Uani 1 1 d . . .
H33A H -0.4281 0.5008 -0.6587 0.168 Uiso 1 1 calc R . .
H33B H -0.4702 0.5071 -0.5679 0.168 Uiso 1 1 calc R . .
H33C H -0.5438 0.5208 -0.6842 0.168 Uiso 1 1 calc R . .
C34 C -1.2997(11) 0.3813(4) -0.8896(12) 0.106(4) Uani 1 1 d . . .
H34A H -1.3033 0.3964 -0.8410 0.127 Uiso 1 1 calc R . .
C35 C -1.3490(15) 0.3493(9) -0.898(2) 0.138(7) Uani 1 1 d . . .
H35A H -1.3863 0.3434 -0.8545 0.165 Uiso 1 1 calc R . .
C36 C -1.3412(18) 0.3288(7) -0.966(3) 0.146(9) Uani 1 1 d . . .
H36A H -1.3726 0.3082 -0.9691 0.175 Uiso 1 1 calc R . .
C37 C -1.2902(17) 0.3358(4) -1.0304(19) 0.139(8) Uani 1 1 d . . .
H37A H -1.2878 0.3202 -1.0782 0.167 Uiso 1 1 calc R . .
C38 C -1.2409(9) 0.3658(3) -1.0283(11) 0.087(3) Uani 1 1 d . . .
H38A H -1.2047 0.3708 -1.0733 0.104 Uiso 1 1 calc R . .
C39 C -1.2479(9) 0.3883(3) -0.9558(9) 0.072(3) Uani 1 1 d . . .
C40 C -1.1025(8) 0.4316(3) -0.8562(8) 0.066(3) Uani 1 1 d . . .
C41 C -1.0799(9) 0.4617(3) -0.8856(8) 0.069(3) Uani 1 1 d . . .
H41A H -1.0205 0.4757 -0.8419 0.083 Uiso 1 1 calc R . .
C42 C -1.1592(10) 0.4677(3) -0.9898(9) 0.068(3) Uani 1 1 d . . .
C43 C -1.3371(11) 0.4375(3) -1.1235(9) 0.106(4) Uani 1 1 d . . .
H43A H -1.3444 0.4548 -1.1724 0.159 Uiso 1 1 calc R . .
H43B H -1.4034 0.4379 -1.1055 0.159 Uiso 1 1 calc R . .
H43C H -1.3356 0.4172 -1.1569 0.159 Uiso 1 1 calc R . .
C44 C -1.1758(12) 0.4968(3) -1.0543(10) 0.103(4) Uani 1 1 d . . .
H44A H -1.2406 0.4936 -1.1238 0.155 Uiso 1 1 calc R . .
H44B H -1.1048 0.5012 -1.0628 0.155 Uiso 1 1 calc R . .
H44C H -1.1929 0.5147 -1.0188 0.155 Uiso 1 1 calc R . .
C45 C -0.8432(16) 0.3717(4) -0.3191(10) 0.106(4) Uani 1 1 d . . .
H45A H -0.9252 0.3733 -0.3565 0.127 Uiso 1 1 calc R . .
C46 C -0.782(2) 0.3412(4) -0.2697(14) 0.152(6) Uani 1 1 d . . .
H46A H -0.8222 0.3220 -0.2718 0.182 Uiso 1 1 calc R . .
C47 C -0.649(3) 0.3445(8) -0.2154(13) 0.151(9) Uani 1 1 d . . .
H47A H -0.6047 0.3257 -0.1907 0.181 Uiso 1 1 calc R . .
C48 C -0.593(2) 0.3709(9) -0.2011(19) 0.149(7) Uani 1 1 d . . .
H48A H -0.5123 0.3721 -0.1566 0.179 Uiso 1 1 calc R . .
C49 C -0.6483(14) 0.3945(5) -0.2472(11) 0.115(5) Uani 1 1 d . . .
H49A H -0.6042 0.4130 -0.2432 0.138 Uiso 1 1 calc R . .
C50 C -0.7693(10) 0.3971(3) -0.3052(8) 0.072(3) Uani 1 1 d . . .
C51 C -0.8514(8) 0.4361(3) -0.4571(9) 0.066(3) Uani 1 1 d . . .
C52 C -0.8605(8) 0.4690(3) -0.4633(8) 0.069(3) Uani 1 1 d . . .
H52A H -0.8805 0.4815 -0.5248 0.083 Uiso 1 1 calc R . .
C53 C -0.8342(8) 0.4801(3) -0.3600(10) 0.067(3) Uani 1 1 d . . .
C54 C -0.8011(10) 0.4527(4) -0.1859(8) 0.093(3) Uani 1 1 d . . .
H54A H -0.7894 0.4738 -0.1544 0.140 Uiso 1 1 calc R . .
H54B H -0.7376 0.4387 -0.1411 0.140 Uiso 1 1 calc R . .
H54C H -0.8751 0.4440 -0.1920 0.140 Uiso 1 1 calc R . .
C55 C -0.8403(11) 0.5126(3) -0.3246(11) 0.103(4) Uani 1 1 d . . .
H55A H -0.8156 0.5126 -0.2480 0.154 Uiso 1 1 calc R . .
H55B H -0.9203 0.5203 -0.3602 0.154 Uiso 1 1 calc R . .
H55C H -0.7891 0.5264 -0.3418 0.154 Uiso 1 1 calc R . .
Cl1 Cl 0.8407(2) 0.04412(7) 0.6451(2) 0.0794(9) Uani 1 1 d DU . .
O11 O 0.9158(11) 0.0692(3) 0.6428(13) 0.207(7) Uani 1 1 d DU . .
O12 O 0.7971(11) 0.0566(4) 0.7164(8) 0.195(6) Uani 1 1 d DU . .
O13 O 0.7371(8) 0.0375(3) 0.5508(8) 0.163(5) Uani 1 1 d DU . .
O14 O 0.9055(8) 0.01560(18) 0.6896(9) 0.141(4) Uani 1 1 d DU . .
Cl2 Cl 0.5000 0.0000 0.0000 0.1170(17) Uani 1 2 d SDU . .
O21 O 0.583(2) -0.0116(8) -0.036(2) 0.155(9) Uani 0.50 1 d PDU . .
O22 O 0.539(2) -0.0092(7) 0.1093(8) 0.156(8) Uani 0.50 1 d PDU . .
O23 O 0.3907(12) -0.0166(5) -0.0514(16) 0.137(7) Uani 0.50 1 d PDU . .
O24 O 0.488(3) 0.03402(15) -0.001(3) 0.196(13) Uani 0.50 1 d PDU . .
Cl5 Cl -0.9966(15) 0.2500 -0.4035(19) 0.173(5) Uani 0.50 2 d SPDU . .
O51 O -1.014(4) 0.2814(6) -0.372(4) 0.256(18) Uani 0.50 1 d PDU . .
O52 O -0.878(3) 0.2500 -0.324(6) 0.300 Uiso 0.50 2 d SPD . .
O53 O -1.024(3) 0.2500 -0.515(2) 0.154(11) Uani 0.50 2 d SPDU . .
Cl3 Cl -0.5904(10) 0.2500 -0.6322(8) 0.231(3) Uani 1 2 d SDU . .
O31 O -0.661(4) 0.2500 -0.7448(13) 0.247(19) Uiso 0.50 2 d SPD . .
O31' O -0.499(6) 0.2500 -0.526(3) 0.300 Uiso 0.50 2 d SPD . .
O32 O -0.569(3) 0.28369(18) -0.620(3) 0.300 Uiso 1 1 d D . .
O33 O -0.675(2) 0.2500 -0.590(3) 0.247(11) Uani 1 2 d SDU . .
Cl4 Cl -0.5902(19) 0.2500 -0.3324(15) 0.239(6) Uani 0.50 2 d SPDU . .
O41 O -0.520(3) 0.2500 -0.2198(16) 0.300 Uiso 1 2 d SD . .
O42 O -0.714(2) 0.2500 -0.366(4) 0.246(17) Uiso 0.50 2 d SPDU . .
O42W O -0.661(7) 0.2500 -0.445(2) 0.300 Uiso 0.50 2 d SPDU . .
Cl4' Cl 0.061(3) 0.2500 -0.023(2) 0.256(9) Uani 0.50 2 d SPDU . .
O41' O 0.155(3) 0.2500 0.082(3) 0.300 Uiso 1 2 d SD . .
O42' O -0.058(3) 0.2500 -0.036(4) 0.300 Uiso 1 2 d SD . .
Cl5' Cl -0.184(4) 0.2500 -0.156(4) 0.300 Uiso 0.50 2 d SPD . .
O51' O -0.145(4) 0.2500 -0.043(4) 0.160(13) Uani 0.50 2 d SPDU . .
O52' O -0.152(3) 0.2240(9) -0.082(4) 0.247(14) Uani 0.50 1 d PDU . .
O53' O -0.222(6) 0.2500 -0.074(5) 0.209(16) Uani 0.50 2 d SPDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O2 92.3(2) . . ?
O3 Y1 O1 89.0(2) . . ?
O2 Y1 O1 89.6(2) . . ?
O3 Y1 N1 170.3(3) . . ?
O2 Y1 N1 86.3(3) . . ?
O1 Y1 N1 81.4(3) . . ?
O3 Y1 N3 81.8(3) . . ?
O2 Y1 N3 173.9(3) . . ?
O1 Y1 N3 88.8(3) . . ?
N1 Y1 N3 99.3(3) . . ?
O3 Y1 N5 80.8(3) . . ?
O2 Y1 N5 78.6(3) . . ?
O1 Y1 N5 164.0(3) . . ?
N1 Y1 N5 108.2(3) . . ?
N3 Y1 N5 101.9(3) . . ?
O3 Y1 N6 122.6(3) . . ?
O2 Y1 N6 120.3(2) . . ?
O1 Y1 N6 132.1(3) . . ?
N1 Y1 N6 65.9(3) . . ?
N3 Y1 N6 64.7(3) . . ?
N5 Y1 N6 63.8(3) . . ?
C29 O1 Y1 161.2(6) . . ?
C40 O2 Y1 149.8(6) . . ?
C51 O3 Y1 170.7(7) . . ?
C2 N1 C8 107.8(10) . . ?
C2 N1 Y1 119.9(8) . . ?
C8 N1 Y1 132.3(9) . . ?
C3 N2 C2 109.4(11) . . ?
C10 N3 C16 107.0(8) . . ?
C10 N3 Y1 119.7(7) . . ?
C16 N3 Y1 133.3(7) . . ?
C10 N4 C11 106.7(10) . . ?
C1 N6 C9 109.3(9) . . ?
C1 N6 C17 110.6(8) . . ?
C9 N6 C17 112.5(9) . . ?
C1 N6 Y1 107.7(7) . . ?
C9 N6 Y1 109.9(6) . . ?
C17 N6 Y1 106.7(6) . . ?
C29 N7 C28 129.2(9) . . ?
C29 N7 N8 106.1(10) . . ?
C28 N7 N8 121.9(10) . . ?
C31 N8 N7 109.6(10) . . ?
C31 N8 C32 126.1(12) . . ?
N7 N8 C32 121.5(12) . . ?
N10 N9 C40 108.6(9) . . ?
N10 N9 C39 124.4(8) . . ?
C40 N9 C39 126.5(9) . . ?
C42 N10 N9 108.3(8) . . ?
C42 N10 C43 129.4(10) . . ?
N9 N10 C43 120.6(10) . . ?
N12 N11 C51 106.6(9) . . ?
N12 N11 C50 123.0(8) . . ?
C51 N11 C50 126.2(9) . . ?
C53 N12 N11 109.1(8) . . ?
C53 N12 C54 127.9(10) . . ?
N11 N12 C54 118.4(10) . . ?
N6 C1 C2 113.3(11) . . ?
N1 C2 N2 110.3(12) . . ?
N1 C2 C1 121.8(11) . . ?
N2 C2 C1 127.8(12) . . ?
N2 C3 C4 135.1(13) . . ?
N2 C3 C8 105.9(11) . . ?
C4 C3 C8 119.0(14) . . ?
C5 C4 C3 119.0(15) . . ?
C4 C5 C6 121.0(14) . . ?
C7 C6 C5 122.2(13) . . ?
C8 C7 C6 117.6(12) . . ?
C7 C8 N1 132.4(12) . . ?
C7 C8 C3 121.2(11) . . ?
N1 C8 C3 106.4(12) . . ?
N6 C9 C10 108.2(9) . . ?
N3 C10 N4 111.4(10) . . ?
N3 C10 C9 123.3(9) . . ?
N4 C10 C9 125.2(11) . . ?
C16 C11 N4 109.0(10) . . ?
C16 C11 C12 120.3(14) . . ?
N4 C11 C12 130.6(14) . . ?
C13 C12 C11 115.1(14) . . ?
C14 C13 C12 123.2(13) . . ?
C13 C14 C15 121.0(13) . . ?
C16 C15 C14 117.8(12) . . ?
C15 C16 C11 122.5(10) . . ?
C15 C16 N3 131.6(10) . . ?
C11 C16 N3 105.8(10) . . ?
N6 C17 C18 113.1(10) . . ?
C18 N5 C22 115.4(12) . . ?
C18 N5 Y1 122.3(10) . . ?
C22 N5 Y1 122.3(9) . . ?
N5 C18 C19 125.5(16) . . ?
N5 C18 C17 114.8(13) . . ?
C19 C18 C17 119.4(15) . . ?
C18 C19 C20 119.4(18) . . ?
C19 C20 C21 117.0(16) . . ?
C22 C21 C20 117.7(16) . . ?
C21 C22 N5 125.0(14) . . ?
C24 C23 C28 118.0(18) . . ?
C23 C24 C25 123.0(19) . . ?
C26 C25 C24 119.2(18) . . ?
C25 C26 C27 120.0(19) . . ?
C28 C27 C26 119.5(16) . . ?
C27 C28 C23 120.3(14) . . ?
C27 C28 N7 120.0(12) . . ?
C23 C28 N7 119.6(14) . . ?
O1 C29 N7 118.3(11) . . ?
O1 C29 C30 132.8(11) . . ?
N7 C29 C30 108.8(10) . . ?
C29 C30 C31 107.0(11) . . ?
N8 C31 C30 108.4(11) . . ?
N8 C31 C33 122.3(13) . . ?
C30 C31 C33 129.3(15) . . ?
C39 C34 C35 117.0(17) . . ?
C36 C35 C34 119.7(19) . . ?
C35 C36 C37 123(2) . . ?
C36 C37 C38 121(2) . . ?
C37 C38 C39 116.8(18) . . ?
C34 C39 C38 122.2(13) . . ?
C34 C39 N9 116.1(13) . . ?
C38 C39 N9 121.6(11) . . ?
O2 C40 C41 134.2(10) . . ?
O2 C40 N9 119.6(10) . . ?
C41 C40 N9 106.1(9) . . ?
C42 C41 C40 108.9(10) . . ?
N10 C42 C41 108.0(10) . . ?
N10 C42 C44 122.3(10) . . ?
C41 C42 C44 129.6(12) . . ?
C50 C45 C46 114.3(16) . . ?
C45 C46 C47 113.1(16) . . ?
C48 C47 C46 124.8(19) . . ?
C49 C48 C47 118(3) . . ?
C48 C49 C50 127(2) . . ?
C45 C50 C49 122.1(15) . . ?
C45 C50 N11 118.0(11) . . ?
C49 C50 N11 119.9(14) . . ?
O3 C51 C52 132.3(11) . . ?
O3 C51 N11 119.0(11) . . ?
C52 C51 N11 108.7(10) . . ?
C51 C52 C53 106.9(10) . . ?
N12 C53 C52 108.4(10) . . ?
N12 C53 C55 122.5(11) . . ?
C52 C53 C55 129.1(12) . . ?
O12 Cl1 O11 101.8(13) . . ?
O12 Cl1 O13 103.5(8) . . ?
O11 Cl1 O13 118.7(8) . . ?
O12 Cl1 O14 109.1(9) . . ?
O11 Cl1 O14 111.2(8) . . ?
O13 Cl1 O14 111.5(7) . . ?
O24 Cl2 O24 180(3) . 3_655 ?
O24 Cl2 O21 65(2) . 3_655 ?
O24 Cl2 O21 115(2) 3_655 3_655 ?
O24 Cl2 O21 115(2) . . ?
O24 Cl2 O21 65(2) 3_655 . ?
O21 Cl2 O21 180(3) 3_655 . ?
O24 Cl2 O22 105(2) . . ?
O24 Cl2 O22 75(2) 3_655 . ?
O21 Cl2 O22 71.6(15) 3_655 . ?
O21 Cl2 O22 108.4(15) . . ?
O24 Cl2 O22 75(2) . 3_655 ?
O24 Cl2 O22 105(2) 3_655 3_655 ?
O21 Cl2 O22 108.4(15) 3_655 3_655 ?
O21 Cl2 O22 71.6(15) . 3_655 ?
O22 Cl2 O22 180(2) . 3_655 ?
O24 Cl2 O23 66.3(17) . 3_655 ?
O24 Cl2 O23 113.7(17) 3_655 3_655 ?
O21 Cl2 O23 110.8(17) 3_655 3_655 ?
O21 Cl2 O23 69.2(17) . 3_655 ?
O22 Cl2 O23 77.5(14) . 3_655 ?
O22 Cl2 O23 102.5(14) 3_655 3_655 ?
O24 Cl2 O23 113.7(17) . . ?
O24 Cl2 O23 66.3(17) 3_655 . ?
O21 Cl2 O23 69.2(17) 3_655 . ?
O21 Cl2 O23 110.8(17) . . ?
O22 Cl2 O23 102.5(14) . . ?
O22 Cl2 O23 77.5(14) 3_655 . ?
O23 Cl2 O23 180.0(10) 3_655 . ?
Cl2 O21 O24 57.6(11) . 3_655 ?
Cl2 O21 O23 55.5(9) . 3_655 ?
O24 O21 O23 98.7(15) 3_655 3_655 ?
Cl2 O21 O22 54.3(8) . 3_655 ?
O24 O21 O22 90.1(15) 3_655 3_655 ?
O23 O21 O22 85.2(14) 3_655 3_655 ?
Cl2 O22 O21 54.1(8) . 3_655 ?
Cl2 O22 O24 52.5(11) . 3_655 ?
O21 O22 O24 90.0(13) 3_655 3_655 ?
Cl2 O22 O23 51.2(7) . 3_655 ?
O21 O22 O23 85.5(13) 3_655 3_655 ?
O24 O22 O23 85.4(15) 3_655 3_655 ?
Cl2 O23 O24 56.7(9) . 3_655 ?
Cl2 O23 O21 55.3(9) . 3_655 ?
O24 O23 O21 98.3(13) 3_655 3_655 ?
Cl2 O23 O22 51.2(7) . 3_655 ?
O24 O23 O22 84.8(17) 3_655 3_655 ?
O21 O23 O22 85.4(14) 3_655 3_655 ?
Cl2 O24 O21 57.6(11) . 3_655 ?
Cl2 O24 O23 57.0(9) . 3_655 ?
O21 O24 O23 99.1(15) 3_655 3_655 ?
Cl2 O24 O22 52.6(12) . 3_655 ?
O21 O24 O22 90.2(15) 3_655 3_655 ?
O23 O24 O22 84.9(18) 3_655 3_655 ?
O53 Cl5 O52 121(5) . . ?
O53 Cl5 O51 109(3) . . ?
O52 Cl5 O51 91(3) . . ?
O53 Cl5 O51 109(3) . 4_565 ?
O52 Cl5 O51 91(3) . 4_565 ?
O51 Cl5 O51 133(5) . 4_565 ?
O33 Cl3 O32 95.0(14) . . ?
O33 Cl3 O32 95.0(14) . 4_565 ?
O32 Cl3 O32 160(3) . 4_565 ?
O33 Cl3 O31 103(3) . . ?
O32 Cl3 O31 97.2(14) . . ?
O32 Cl3 O31 97.2(14) 4_565 . ?
O33 Cl3 O31' 90(5) . . ?
O32 Cl3 O31' 81.5(14) . . ?
O32 Cl3 O31' 81.5(14) 4_565 . ?
O31 Cl3 O31' 167(5) . . ?
O42 Cl4 O42W 64(4) . . ?
O42 Cl4 O41 116(2) . . ?
O42W Cl4 O41 180(4) . . ?
Cl4 O42 O42W 58.1(18) . . ?
Cl4 O42W O42 58(2) . . ?
O42' Cl4' O41' 121(2) . . ?
O51' O42' Cl4' 178(5) . . ?
O51' O42' O52' 51(2) . 4_565 ?
Cl4' O42' O52' 130(2) . 4_565 ?
O51' O42' O52' 51(2) . . ?
Cl4' O42' O52' 130(2) . . ?
O52' O42' O52' 90(3) 4_565 . ?
O51' O42' Cl5' 55(3) . . ?
Cl4' O42' Cl5' 127(3) . . ?
O52' O42' Cl5' 51.2(16) 4_565 . ?
O52' O42' Cl5' 51.2(16) . . ?
O53' Cl5' O52' 61(3) . 4_565 ?
O53' Cl5' O52' 61(3) . . ?
O52' Cl5' O52' 99(5) 4_565 . ?
O53' Cl5' O51' 36(2) . . ?
O52' Cl5' O51' 50(2) 4_565 . ?
O52' Cl5' O51' 50(2) . . ?
O53' Cl5' O42' 73(3) . . ?
O52' Cl5' O42' 57(2) 4_565 . ?
O52' Cl5' O42' 57(2) . . ?
O51' Cl5' O42' 37(2) . . ?
O53' O51' O42' 159(5) . . ?
O53' O51' O52' 86(2) . 4_565 ?
O42' O51' O52' 85(3) . 4_565 ?
O53' O51' O52' 86(2) . . ?
O42' O51' O52' 85(3) . . ?
O52' O51' O52' 130(3) 4_565 . ?
O53' O51' Cl5' 71.9(12) . . ?
O42' O51' Cl5' 88(4) . . ?
O52' O51' Cl5' 65.2(13) 4_565 . ?
O52' O51' Cl5' 65.2(13) . . ?
O51' O52' O53' 38(3) . . ?
O51' O52' Cl5' 65.1(12) . . ?
O53' O52' Cl5' 59.7(13) . . ?
O51' O52' O42' 44(3) . . ?
O53' O52' O42' 80(4) . . ?
Cl5' O52' O42' 72(3) . . ?
O51' O53' O52' 56(2) . 4_565 ?
O51' O53' O52' 56(2) . . ?
O52' O53' O52' 98(4) 4_565 . ?
O51' O53' Cl5' 72.0(12) . . ?
O52' O53' Cl5' 59.8(13) 4_565 . ?
O52' O53' Cl5' 59.8(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O3 2.183(9) . ?
Y1 O2 2.199(7) . ?
Y1 O1 2.200(8) . ?
Y1 N1 2.440(9) . ?
Y1 N3 2.449(8) . ?
Y1 N5 2.561(11) . ?
Y1 N6 2.678(8) . ?
O1 C29 1.262(12) . ?
O2 C40 1.283(12) . ?
O3 C51 1.268(12) . ?
N1 C2 1.303(14) . ?
N1 C8 1.387(15) . ?
N2 C3 1.325(14) . ?
N2 C2 1.365(15) . ?
N3 C10 1.313(12) . ?
N3 C16 1.435(13) . ?
N4 C10 1.366(13) . ?
N4 C11 1.370(15) . ?
N6 C1 1.438(14) . ?
N6 C9 1.455(13) . ?
N6 C17 1.472(14) . ?
N7 C29 1.369(14) . ?
N7 C28 1.400(15) . ?
N7 N8 1.398(13) . ?
N8 C31 1.328(15) . ?
N8 C32 1.455(17) . ?
N9 N10 1.361(11) . ?
N9 C40 1.390(13) . ?
N9 C39 1.409(15) . ?
N10 C42 1.357(13) . ?
N10 C43 1.435(14) . ?
N11 N12 1.372(11) . ?
N11 C51 1.384(13) . ?
N11 C50 1.401(14) . ?
N12 C53 1.340(13) . ?
N12 C54 1.460(14) . ?
C1 C2 1.444(18) . ?
C3 C4 1.40(2) . ?
C3 C8 1.433(17) . ?
C4 C5 1.33(2) . ?
C5 C6 1.40(2) . ?
C6 C7 1.368(16) . ?
C7 C8 1.353(16) . ?
C9 C10 1.469(16) . ?
C11 C16 1.375(15) . ?
C11 C12 1.429(19) . ?
C12 C13 1.39(2) . ?
C13 C14 1.34(2) . ?
C14 C15 1.400(18) . ?
C15 C16 1.342(14) . ?
C17 C18 1.516(19) . ?
N5 C18 1.307(16) . ?
N5 C22 1.379(16) . ?
C18 C19 1.33(2) . ?
C19 C20 1.41(3) . ?
C20 C21 1.42(2) . ?
C21 C22 1.33(2) . ?
C23 C24 1.34(3) . ?
C23 C28 1.381(19) . ?
C24 C25 1.34(3) . ?
C25 C26 1.32(3) . ?
C26 C27 1.41(2) . ?
C27 C28 1.323(18) . ?
C29 C30 1.381(16) . ?
C30 C31 1.388(16) . ?
C31 C33 1.516(18) . ?
C34 C39 1.353(19) . ?
C34 C35 1.44(3) . ?
C35 C36 1.29(3) . ?
C36 C37 1.33(4) . ?
C37 C38 1.38(3) . ?
C38 C39 1.391(17) . ?
C40 C41 1.374(15) . ?
C41 C42 1.369(14) . ?
C42 C44 1.452(16) . ?
C45 C50 1.357(19) . ?
C45 C46 1.48(3) . ?
C46 C47 1.51(4) . ?
C47 C48 1.27(3) . ?
C48 C49 1.20(3) . ?
C49 C50 1.379(19) . ?
C51 C52 1.363(15) . ?
C52 C53 1.390(14) . ?
C53 C55 1.440(17) . ?
Cl1 O12 1.407(5) . ?
Cl1 O11 1.409(5) . ?
Cl1 O13 1.411(5) . ?
Cl1 O14 1.412(5) . ?
Cl2 O24 1.414(5) . ?
Cl2 O24 1.414(5) 3_655 ?
Cl2 O21 1.414(5) 3_655 ?
Cl2 O21 1.414(5) . ?
Cl2 O22 1.417(5) . ?
Cl2 O22 1.417(5) 3_655 ?
Cl2 O23 1.417(5) 3_655 ?
Cl2 O23 1.417(5) . ?
O21 O24 1.52(4) 3_655 ?
O21 O23 1.61(3) 3_655 ?
O21 O22 1.66(3) 3_655 ?
O22 O21 1.66(3) 3_655 ?
O22 O24 1.72(5) 3_655 ?
O22 O23 1.77(3) 3_655 ?
O23 O24 1.55(4) 3_655 ?
O23 O21 1.61(3) 3_655 ?
O23 O22 1.77(3) 3_655 ?
O24 O21 1.52(4) 3_655 ?
O24 O23 1.55(4) 3_655 ?
O24 O22 1.72(5) 3_655 ?
Cl5 O53 1.414(5) . ?
Cl5 O52 1.414(5) . ?
Cl5 O51 1.415(5) . ?
Cl5 O51 1.415(5) 4_565 ?
Cl3 O33 1.413(5) . ?
Cl3 O32 1.414(5) . ?
Cl3 O32 1.414(5) 4_565 ?
Cl3 O31 1.415(5) . ?
Cl3 O31' 1.414(5) . ?
Cl4 O42 1.411(5) . ?
Cl4 O42W 1.417(8) . ?
Cl4 O41 1.414(5) . ?
O42 O42W 1.50(8) . ?
Cl4' O42' 1.411(5) . ?
Cl4' O41' 1.412(5) . ?
O42' O51' 1.05(5) . ?
O42' O52' 1.52(4) 4_565 ?
O42' O52' 1.52(4) . ?
O42' Cl5' 1.72(6) . ?
Cl5' O53' 1.413(5) . ?
Cl5' O52' 1.414(5) 4_565 ?
Cl5' O52' 1.414(5) . ?
Cl5' O51' 1.413(5) . ?
O51' O53' 0.88(5) . ?
O51' O52' 1.19(5) 4_565 ?
O51' O52' 1.19(5) . ?
O52' O53' 1.43(5) . ?
O53' O52' 1.43(5) 4_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Y1 O1 C29 31(2) . . . . ?
O2 Y1 O1 C29 123(2) . . . . ?
N1 Y1 O1 C29 -151(2) . . . . ?
N3 Y1 O1 C29 -51(2) . . . . ?
N5 Y1 O1 C29 81(3) . . . . ?
N6 Y1 O1 C29 -105(2) . . . . ?
O3 Y1 O2 C40 121.9(13) . . . . ?
O1 Y1 O2 C40 32.9(13) . . . . ?
N1 Y1 O2 C40 -48.5(13) . . . . ?
N3 Y1 O2 C40 107(3) . . . . ?
N5 Y1 O2 C40 -158.0(13) . . . . ?
N6 Y1 O2 C40 -107.7(13) . . . . ?
O2 Y1 O3 C51 -31(4) . . . . ?
O1 Y1 O3 C51 58(4) . . . . ?
N1 Y1 O3 C51 50(4) . . . . ?
N3 Y1 O3 C51 147(4) . . . . ?
N5 Y1 O3 C51 -109(4) . . . . ?
N6 Y1 O3 C51 -160(4) . . . . ?
O3 Y1 N1 C2 143.1(15) . . . . ?
O2 Y1 N1 C2 -135.5(8) . . . . ?
O1 Y1 N1 C2 134.3(8) . . . . ?
N3 Y1 N1 C2 47.0(8) . . . . ?
N5 Y1 N1 C2 -58.8(8) . . . . ?
N6 Y1 N1 C2 -9.8(7) . . . . ?
O3 Y1 N1 C8 -41(2) . . . . ?
O2 Y1 N1 C8 40.6(8) . . . . ?
O1 Y1 N1 C8 -49.5(8) . . . . ?
N3 Y1 N1 C8 -136.8(8) . . . . ?
N5 Y1 N1 C8 117.3(8) . . . . ?
N6 Y1 N1 C8 166.4(9) . . . . ?
O3 Y1 N3 C10 118.8(7) . . . . ?
O2 Y1 N3 C10 133(3) . . . . ?
O1 Y1 N3 C10 -152.0(7) . . . . ?
N1 Y1 N3 C10 -70.9(8) . . . . ?
N5 Y1 N3 C10 40.1(8) . . . . ?
N6 Y1 N3 C10 -13.2(7) . . . . ?
O3 Y1 N3 C16 -63.1(8) . . . . ?
O2 Y1 N3 C16 -49(3) . . . . ?
O1 Y1 N3 C16 26.1(8) . . . . ?
N1 Y1 N3 C16 107.1(8) . . . . ?
N5 Y1 N3 C16 -141.9(8) . . . . ?
N6 Y1 N3 C16 164.8(9) . . . . ?
O3 Y1 N6 C1 -150.7(6) . . . . ?
O2 Y1 N6 C1 93.9(7) . . . . ?
O1 Y1 N6 C1 -27.3(7) . . . . ?
N1 Y1 N6 C1 24.1(6) . . . . ?
N3 Y1 N6 C1 -90.0(7) . . . . ?
N5 Y1 N6 C1 151.0(7) . . . . ?
O3 Y1 N6 C9 -31.7(8) . . . . ?
O2 Y1 N6 C9 -147.1(7) . . . . ?
O1 Y1 N6 C9 91.7(8) . . . . ?
N1 Y1 N6 C9 143.1(8) . . . . ?
N3 Y1 N6 C9 29.0(7) . . . . ?
N5 Y1 N6 C9 -90.0(8) . . . . ?
O3 Y1 N6 C17 90.5(7) . . . . ?
O2 Y1 N6 C17 -24.8(7) . . . . ?
O1 Y1 N6 C17 -146.1(6) . . . . ?
N1 Y1 N6 C17 -94.7(7) . . . . ?
N3 Y1 N6 C17 151.3(7) . . . . ?
N5 Y1 N6 C17 32.2(6) . . . . ?
C29 N7 N8 C31 3.1(10) . . . . ?
C28 N7 N8 C31 165.5(10) . . . . ?
C29 N7 N8 C32 165.4(10) . . . . ?
C28 N7 N8 C32 -32.1(14) . . . . ?
C40 N9 N10 C42 -3.4(9) . . . . ?
C39 N9 N10 C42 -176.2(9) . . . . ?
C40 N9 N10 C43 -170.1(9) . . . . ?
C39 N9 N10 C43 17.1(14) . . . . ?
C51 N11 N12 C53 5.6(9) . . . . ?
C50 N11 N12 C53 163.9(9) . . . . ?
C51 N11 N12 C54 163.3(8) . . . . ?
C50 N11 N12 C54 -38.3(12) . . . . ?
C9 N6 C1 C2 -155.9(9) . . . . ?
C17 N6 C1 C2 79.7(11) . . . . ?
Y1 N6 C1 C2 -36.5(10) . . . . ?
C8 N1 C2 N2 -3.6(11) . . . . ?
Y1 N1 C2 N2 173.4(7) . . . . ?
C8 N1 C2 C1 175.8(10) . . . . ?
Y1 N1 C2 C1 -7.2(14) . . . . ?
C3 N2 C2 N1 2.3(12) . . . . ?
C3 N2 C2 C1 -177.1(11) . . . . ?
N6 C1 C2 N1 32.5(14) . . . . ?
N6 C1 C2 N2 -148.2(11) . . . . ?
C2 N2 C3 C4 -178.5(14) . . . . ?
C2 N2 C3 C8 0.0(12) . . . . ?
N2 C3 C4 C5 178.1(13) . . . . ?
C8 C3 C4 C5 -0.3(17) . . . . ?
C3 C4 C5 C6 1.5(19) . . . . ?
C4 C5 C6 C7 -0.2(18) . . . . ?
C5 C6 C7 C8 -2.4(15) . . . . ?
C6 C7 C8 N1 -175.2(10) . . . . ?
C6 C7 C8 C3 3.5(14) . . . . ?
C2 N1 C8 C7 -177.6(11) . . . . ?
Y1 N1 C8 C7 5.9(16) . . . . ?
C2 N1 C8 C3 3.5(11) . . . . ?
Y1 N1 C8 C3 -172.9(7) . . . . ?
N2 C3 C8 C7 178.9(9) . . . . ?
C4 C3 C8 C7 -2.3(15) . . . . ?
N2 C3 C8 N1 -2.1(11) . . . . ?
C4 C3 C8 N1 176.7(10) . . . . ?
C1 N6 C9 C10 77.8(11) . . . . ?
C17 N6 C9 C10 -159.0(9) . . . . ?
Y1 N6 C9 C10 -40.3(10) . . . . ?
C16 N3 C10 N4 -1.8(11) . . . . ?
Y1 N3 C10 N4 176.8(6) . . . . ?
C16 N3 C10 C9 176.5(10) . . . . ?
Y1 N3 C10 C9 -5.0(13) . . . . ?
C11 N4 C10 N3 0.0(11) . . . . ?
C11 N4 C10 C9 -178.2(11) . . . . ?
N6 C9 C10 N3 33.0(14) . . . . ?
N6 C9 C10 N4 -149.0(10) . . . . ?
C10 N4 C11 C16 1.8(12) . . . . ?
C10 N4 C11 C12 178.3(12) . . . . ?
C16 C11 C12 C13 1.0(17) . . . . ?
N4 C11 C12 C13 -175.1(13) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 -2.3(17) . . . . ?
C14 C15 C16 C11 3.2(15) . . . . ?
C14 C15 C16 N3 179.4(10) . . . . ?
N4 C11 C16 C15 174.2(10) . . . . ?
C12 C11 C16 C15 -2.7(16) . . . . ?
N4 C11 C16 N3 -2.8(11) . . . . ?
C12 C11 C16 N3 -179.7(10) . . . . ?
C10 N3 C16 C15 -173.8(11) . . . . ?
Y1 N3 C16 C15 7.9(15) . . . . ?
C10 N3 C16 C11 2.8(10) . . . . ?
Y1 N3 C16 C11 -175.4(7) . . . . ?
C1 N6 C17 C18 -165.6(10) . . . . ?
C9 N6 C17 C18 71.8(12) . . . . ?
Y1 N6 C17 C18 -48.7(11) . . . . ?
O3 Y1 N5 C18 -149.7(8) . . . . ?
O2 Y1 N5 C18 116.1(8) . . . . ?
O1 Y1 N5 C18 159.1(9) . . . . ?
N1 Y1 N5 C18 34.0(9) . . . . ?
N3 Y1 N5 C18 -70.1(8) . . . . ?
N6 Y1 N5 C18 -16.3(8) . . . . ?
O3 Y1 N5 C22 31.6(8) . . . . ?
O2 Y1 N5 C22 -62.6(8) . . . . ?
O1 Y1 N5 C22 -19.6(14) . . . . ?
N1 Y1 N5 C22 -144.7(8) . . . . ?
N3 Y1 N5 C22 111.2(8) . . . . ?
N6 Y1 N5 C22 165.0(8) . . . . ?
C22 N5 C18 C19 1.1(17) . . . . ?
Y1 N5 C18 C19 -177.7(11) . . . . ?
C22 N5 C18 C17 175.0(10) . . . . ?
Y1 N5 C18 C17 -3.8(13) . . . . ?
N6 C17 C18 N5 37.7(14) . . . . ?
N6 C17 C18 C19 -148.0(12) . . . . ?
N5 C18 C19 C20 -2(2) . . . . ?
C17 C18 C19 C20 -175.5(13) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 N5 -2(2) . . . . ?
C18 N5 C22 C21 0.8(17) . . . . ?
Y1 N5 C22 C21 179.6(10) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C26 C27 C28 C23 -2.0(18) . . . . ?
C26 C27 C28 N7 174.0(11) . . . . ?
C24 C23 C28 C27 1.4(17) . . . . ?
C24 C23 C28 N7 -174.7(11) . . . . ?
C29 N7 C28 C27 -77.0(15) . . . . ?
N8 N7 C28 C27 125.0(12) . . . . ?
C29 N7 C28 C23 99.1(13) . . . . ?
N8 N7 C28 C23 -58.9(13) . . . . ?
Y1 O1 C29 N7 118(2) . . . . ?
Y1 O1 C29 C30 -65(3) . . . . ?
C28 N7 C29 O1 14.9(16) . . . . ?
N8 N7 C29 O1 175.6(8) . . . . ?
C28 N7 C29 C30 -162.9(11) . . . . ?
N8 N7 C29 C30 -2.2(10) . . . . ?
O1 C29 C30 C31 -176.7(10) . . . . ?
N7 C29 C30 C31 0.7(10) . . . . ?
N7 N8 C31 C30 -2.7(11) . . . . ?
C32 N8 C31 C30 -164.1(11) . . . . ?
N7 N8 C31 C33 175.8(9) . . . . ?
C32 N8 C31 C33 14.5(16) . . . . ?
C29 C30 C31 N8 1.3(11) . . . . ?
C29 C30 C31 C33 -177.1(10) . . . . ?
C39 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C36 C37 C38 C39 -0.4(19) . . . . ?
C35 C34 C39 C38 -0.5(17) . . . . ?
C35 C34 C39 N9 -179.0(11) . . . . ?
C37 C38 C39 C34 0.4(15) . . . . ?
C37 C38 C39 N9 178.8(9) . . . . ?
N10 N9 C39 C34 -122.7(10) . . . . ?
C40 N9 C39 C34 65.8(13) . . . . ?
N10 N9 C39 C38 58.8(12) . . . . ?
C40 N9 C39 C38 -112.8(11) . . . . ?
Y1 O2 C40 C41 -70.4(17) . . . . ?
Y1 O2 C40 N9 105.2(13) . . . . ?
N10 N9 C40 O2 -174.5(8) . . . . ?
C39 N9 C40 O2 -1.8(14) . . . . ?
N10 N9 C40 C41 2.3(9) . . . . ?
C39 N9 C40 C41 175.0(10) . . . . ?
O2 C40 C41 C42 175.7(10) . . . . ?
N9 C40 C41 C42 -0.4(10) . . . . ?
N9 N10 C42 C41 3.1(10) . . . . ?
C43 N10 C42 C41 168.3(11) . . . . ?
N9 N10 C42 C44 -174.5(9) . . . . ?
C43 N10 C42 C44 -9.4(16) . . . . ?
C40 C41 C42 N10 -1.7(11) . . . . ?
C40 C41 C42 C44 175.8(10) . . . . ?
C50 C45 C46 C47 -1.3(16) . . . . ?
C45 C46 C47 C48 8(2) . . . . ?
C46 C47 C48 C49 -11(3) . . . . ?
C47 C48 C49 C50 8(3) . . . . ?
C46 C45 C50 C49 -1.6(17) . . . . ?
C46 C45 C50 N11 178.6(9) . . . . ?
C48 C49 C50 C45 -2(2) . . . . ?
C48 C49 C50 N11 178.2(17) . . . . ?
N12 N11 C50 C45 122.7(11) . . . . ?
C51 N11 C50 C45 -83.2(12) . . . . ?
N12 N11 C50 C49 -57.1(13) . . . . ?
C51 N11 C50 C49 97.0(13) . . . . ?
Y1 O3 C51 C52 -8(4) . . . . ?
Y1 O3 C51 N11 172(3) . . . . ?
N12 N11 C51 O3 176.5(7) . . . . ?
C50 N11 C51 O3 19.0(13) . . . . ?
N12 N11 C51 C52 -3.2(9) . . . . ?
C50 N11 C51 C52 -160.7(10) . . . . ?
O3 C51 C52 C53 -179.9(9) . . . . ?
N11 C51 C52 C53 -0.2(10) . . . . ?
N11 N12 C53 C52 -5.8(9) . . . . ?
C54 N12 C53 C52 -160.8(9) . . . . ?
N11 N12 C53 C55 172.5(8) . . . . ?
C54 N12 C53 C55 17.5(14) . . . . ?
C51 C52 C53 N12 3.6(10) . . . . ?
C51 C52 C53 C55 -174.5(10) . . . . ?
O24 Cl2 O21 O24 180.0 . . . 3_655 ?
O21 Cl2 O21 O24 -11(12) 3_655 . . 3_655 ?
O22 Cl2 O21 O24 63(2) . . . 3_655 ?
O22 Cl2 O21 O24 -117(2) 3_655 . . 3_655 ?
O23 Cl2 O21 O24 130.9(19) 3_655 . . 3_655 ?
O23 Cl2 O21 O24 -49.1(19) . . . 3_655 ?
O24 Cl2 O21 O23 49.1(19) . . . 3_655 ?
O24 Cl2 O21 O23 -130.9(19) 3_655 . . 3_655 ?
O21 Cl2 O21 O23 -142(12) 3_655 . . 3_655 ?
O22 Cl2 O21 O23 -68.3(17) . . . 3_655 ?
O22 Cl2 O21 O23 111.7(17) 3_655 . . 3_655 ?
O23 Cl2 O21 O23 180.0 . . . 3_655 ?
O24 Cl2 O21 O22 -63(2) . . . 3_655 ?
O24 Cl2 O21 O22 117(2) 3_655 . . 3_655 ?
O21 Cl2 O21 O22 106(12) 3_655 . . 3_655 ?
O22 Cl2 O21 O22 180.000(2) . . . 3_655 ?
O23 Cl2 O21 O22 -111.7(17) 3_655 . . 3_655 ?
O23 Cl2 O21 O22 68.3(17) . . . 3_655 ?
O24 Cl2 O22 O21 56(2) . . . 3_655 ?
O24 Cl2 O22 O21 -124(2) 3_655 . . 3_655 ?
O21 Cl2 O22 O21 180.0 . . . 3_655 ?
O22 Cl2 O22 O21 -159(15) 3_655 . . 3_655 ?
O23 Cl2 O22 O21 117.2(19) 3_655 . . 3_655 ?
O23 Cl2 O22 O21 -62.8(19) . . . 3_655 ?
O24 Cl2 O22 O24 180.000(1) . . . 3_655 ?
O21 Cl2 O22 O24 124(2) 3_655 . . 3_655 ?
O21 Cl2 O22 O24 -56(2) . . . 3_655 ?
O22 Cl2 O22 O24 -36(15) 3_655 . . 3_655 ?
O23 Cl2 O22 O24 -119(2) 3_655 . . 3_655 ?
O23 Cl2 O22 O24 61(2) . . . 3_655 ?
O24 Cl2 O22 O23 -61(2) . . . 3_655 ?
O24 Cl2 O22 O23 119(2) 3_655 . . 3_655 ?
O21 Cl2 O22 O23 -117.2(19) 3_655 . . 3_655 ?
O21 Cl2 O22 O23 62.8(19) . . . 3_655 ?
O22 Cl2 O22 O23 84(8) 3_655 . . 3_655 ?
O23 Cl2 O22 O23 180.0 . . . 3_655 ?
O24 Cl2 O23 O24 180.0 . . . 3_655 ?
O21 Cl2 O23 O24 -132(2) 3_655 . . 3_655 ?
O21 Cl2 O23 O24 48(2) . . . 3_655 ?
O22 Cl2 O23 O24 -67(3) . . . 3_655 ?
O22 Cl2 O23 O24 113(3) 3_655 . . 3_655 ?
O23 Cl2 O23 O24 -13(76) 3_655 . . 3_655 ?
O24 Cl2 O23 O21 -48(2) . . . 3_655 ?
O24 Cl2 O23 O21 132(2) 3_655 . . 3_655 ?
O21 Cl2 O23 O21 180.0 . . . 3_655 ?
O22 Cl2 O23 O21 64.5(17) . . . 3_655 ?
O22 Cl2 O23 O21 -115.5(17) 3_655 . . 3_655 ?
O23 Cl2 O23 O21 119(68) 3_655 . . 3_655 ?
O24 Cl2 O23 O22 67(3) . . . 3_655 ?
O24 Cl2 O23 O22 -113(3) 3_655 . . 3_655 ?
O21 Cl2 O23 O22 115.5(17) 3_655 . . 3_655 ?
O21 Cl2 O23 O22 -64.5(17) . . . 3_655 ?
O22 Cl2 O23 O22 180.0 . . . 3_655 ?
O23 Cl2 O23 O22 -126(56) 3_655 . . 3_655 ?
O24 Cl2 O24 O21 -37(15) 3_655 . . 3_655 ?
O21 Cl2 O24 O21 180.0 . . . 3_655 ?
O22 Cl2 O24 O21 -60.8(17) . . . 3_655 ?
O22 Cl2 O24 O21 119.2(17) 3_655 . . 3_655 ?
O23 Cl2 O24 O21 -129.5(19) 3_655 . . 3_655 ?
O23 Cl2 O24 O21 50.5(19) . . . 3_655 ?
O24 Cl2 O24 O23 92(15) 3_655 . . 3_655 ?
O21 Cl2 O24 O23 129.5(19) 3_655 . . 3_655 ?
O21 Cl2 O24 O23 -50.5(19) . . . 3_655 ?
O22 Cl2 O24 O23 68.7(17) . . . 3_655 ?
O22 Cl2 O24 O23 -111.3(17) 3_655 . . 3_655 ?
O23 Cl2 O24 O23 180.0 . . . 3_655 ?
O24 Cl2 O24 O22 -157(15) 3_655 . . 3_655 ?
O21 Cl2 O24 O22 -119.2(17) 3_655 . . 3_655 ?
O21 Cl2 O24 O22 60.8(17) . . . 3_655 ?
O22 Cl2 O24 O22 180.000(2) . . . 3_655 ?
O23 Cl2 O24 O22 111.3(17) 3_655 . . 3_655 ?
O23 Cl2 O24 O22 -68.7(17) . . . 3_655 ?
O41 Cl4 O42 O42W 180.000(7) . . . . ?
O41 Cl4 O42W O42 180(100) . . . . ?
O41' Cl4' O42' O51' 0.0 . . . . ?
O41' Cl4' O42' O52' 113(4) . . . 4_565 ?
O41' Cl4' O42' O52' -113(4) . . . . ?
O41' Cl4' O42' Cl5' 180.000(2) . . . . ?
O51' O42' Cl5' O53' 0.000(1) . . . . ?
Cl4' O42' Cl5' O53' 180.0 . . . . ?
O52' O42' Cl5' O53' -65(3) 4_565 . . . ?
O52' O42' Cl5' O53' 65(3) . . . . ?
O51' O42' Cl5' O52' 65(3) . . . 4_565 ?
Cl4' O42' Cl5' O52' -115(3) . . . 4_565 ?
O52' O42' Cl5' O52' 131(6) . . . 4_565 ?
O51' O42' Cl5' O52' -65(3) . . . . ?
Cl4' O42' Cl5' O52' 115(3) . . . . ?
O52' O42' Cl5' O52' -131(6) 4_565 . . . ?
Cl4' O42' Cl5' O51' 180.0 . . . . ?
O52' O42' Cl5' O51' -65(3) 4_565 . . . ?
O52' O42' Cl5' O51' 65(3) . . . . ?
Cl4' O42' O51' O53' 180.00(2) . . . . ?
O52' O42' O51' O53' 65.3(12) 4_565 . . . ?
O52' O42' O51' O53' -65.3(12) . . . . ?
Cl5' O42' O51' O53' 0.000(6) . . . . ?
Cl4' O42' O51' O52' 114.7(13) . . . 4_565 ?
O52' O42' O51' O52' -131(2) . . . 4_565 ?
Cl5' O42' O51' O52' -65.3(12) . . . 4_565 ?
Cl4' O42' O51' O52' -114.7(12) . . . . ?
O52' O42' O51' O52' 131(2) 4_565 . . . ?
Cl5' O42' O51' O52' 65.3(12) . . . . ?
Cl4' O42' O51' Cl5' 180.00(4) . . . . ?
O52' O42' O51' Cl5' 65.3(12) 4_565 . . . ?
O52' O42' O51' Cl5' -65.3(12) . . . . ?
O52' Cl5' O51' O53' 94(3) 4_565 . . . ?
O52' Cl5' O51' O53' -94(3) . . . . ?
O42' Cl5' O51' O53' 180.000(7) . . . . ?
O53' Cl5' O51' O42' 180.000(3) . . . . ?
O52' Cl5' O51' O42' -86(3) 4_565 . . . ?
O52' Cl5' O51' O42' 86(3) . . . . ?
O53' Cl5' O51' O52' -94(3) . . . 4_565 ?
O52' Cl5' O51' O52' 172(5) . . . 4_565 ?
O42' Cl5' O51' O52' 86(3) . . . 4_565 ?
O53' Cl5' O51' O52' 94(3) . . . . ?
O52' Cl5' O51' O52' -172(5) 4_565 . . . ?
O42' Cl5' O51' O52' -86(3) . . . . ?
O42' O51' O52' O53' -161(4) . . . . ?
O52' O51' O52' O53' -82(5) 4_565 . . . ?
Cl5' O51' O52' O53' -71.9(15) . . . . ?
O53' O51' O52' Cl5' 71.9(15) . . . . ?
O42' O51' O52' Cl5' -90(4) . . . . ?
O52' O51' O52' Cl5' -10(6) 4_565 . . . ?
O53' O51' O52' O42' 161(4) . . . . ?
O52' O51' O52' O42' 80(6) 4_565 . . . ?
Cl5' O51' O52' O42' 90(4) . . . . ?
O53' Cl5' O52' O51' -42(3) . . . . ?
O52' Cl5' O52' O51' 6(4) 4_565 . . . ?
O42' Cl5' O52' O51' 46(3) . . . . ?
O52' Cl5' O52' O53' 49(4) 4_565 . . . ?
O51' Cl5' O52' O53' 42(3) . . . . ?
O42' Cl5' O52' O53' 89(4) . . . . ?
O53' Cl5' O52' O42' -89(4) . . . . ?
O52' Cl5' O52' O42' -40(4) 4_565 . . . ?
O51' Cl5' O52' O42' -46(3) . . . . ?
Cl4' O42' O52' O51' 178(6) . . . . ?
O52' O42' O52' O51' -36(3) 4_565 . . . ?
Cl5' O42' O52' O51' -73(2) . . . . ?
O51' O42' O52' O53' 11(3) . . . . ?
Cl4' O42' O52' O53' -171(4) . . . . ?
O52' O42' O52' O53' -25(4) 4_565 . . . ?
Cl5' O42' O52' O53' -61.2(15) . . . . ?
O51' O42' O52' Cl5' 73(2) . . . . ?
Cl4' O42' O52' Cl5' -110(4) . . . . ?
O52' O42' O52' Cl5' 36(4) 4_565 . . . ?
O42' O51' O53' O52' -65.2(16) . . . 4_565 ?
O52' O51' O53' O52' -130(3) . . . 4_565 ?
Cl5' O51' O53' O52' -65.2(16) . . . 4_565 ?
O42' O51' O53' O52' 65.2(16) . . . . ?
O52' O51' O53' O52' 130(3) 4_565 . . . ?
Cl5' O51' O53' O52' 65.2(16) . . . . ?
O42' O51' O53' Cl5' 0.000(4) . . . . ?
O52' O51' O53' Cl5' 65.2(16) 4_565 . . . ?
O52' O51' O53' Cl5' -65.2(16) . . . . ?
Cl5' O52' O53' O51' -87.7(13) . . . . ?
O42' O52' O53' O51' -13(3) . . . . ?
O51' O52' O53' O52' 40(3) . . . 4_565 ?
Cl5' O52' O53' O52' -48(3) . . . 4_565 ?
O42' O52' O53' O52' 27(4) . . . 4_565 ?
O51' O52' O53' Cl5' 87.7(13) . . . . ?
O42' O52' O53' Cl5' 75(3) . . . . ?
O52' Cl5' O53' O51' -61(3) 4_565 . . . ?
O52' Cl5' O53' O51' 61(3) . . . . ?
O42' Cl5' O53' O51' 0.0 . . . . ?
O52' Cl5' O53' O52' 122(5) . . . 4_565 ?
O51' Cl5' O53' O52' 61(3) . . . 4_565 ?
O42' Cl5' O53' O52' 61(3) . . . 4_565 ?
O52' Cl5' O53' O52' -122(5) 4_565 . . . ?
O51' Cl5' O53' O52' -61(3) . . . . ?
O42' Cl5' O53' O52' -61(3) . . . . ?
