#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004044.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_7004044
loop_
_publ_author_name
'Willans, Charlotte E.'
'Sinenkov, Mikhail A.'
'Fukin, Georgy K.'
'Sheridan, Kristina'
'Lynam, Jason M.'
'Trifonov, Alexander A.'
'Kerton, Francesca M.'
_publ_section_title
;
 Lanthanide chloride complexes of amine-bis(phenolate) ligands and
 their reactivity in the ring-opening polymerization of ε-caprolactone
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3592
_journal_page_last               3598
_journal_paper_doi               10.1039/b802219d
_journal_year                    2008
_chemical_formula_sum            'C38 H62 Cl N2 O3 Y'
_chemical_formula_weight         719.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.9340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   48.5157(14)
_cell_length_b                   11.9131(3)
_cell_length_c                   35.9372(10)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58
_cell_measurement_theta_min      2
_cell_volume                     15691.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            46613
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.7113
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15386
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                10955
_reflns_number_total             15386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802219d.txt
_cod_data_source_block           ynoclm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        15691.5(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1A Y 0.143284(3) -0.087652(11) -0.000210(4) 0.01711(4) Uani 1 1 d . . .
O1A O 0.15554(2) 0.00439(8) -0.04562(3) 0.0224(3) Uani 1 1 d . . .
N1A N 0.07611(3) -0.12606(10) -0.05310(4) 0.0175(3) Uani 1 1 d . . .
C1A C 0.16437(3) 0.12454(12) -0.03877(5) 0.0230(4) Uani 1 1 d . . .
H1AA H 0.1764 0.1478 -0.0047 0.028 Uiso 1 1 calc R . .
H1AB H 0.1420 0.1699 -0.0620 0.028 Uiso 1 1 calc R . .
Cl1A Cl 0.211187(9) -0.08192(3) 0.077862(12) 0.02776(11) Uani 1 1 d . . .
N2A N 0.13211(3) -0.20275(10) 0.04871(4) 0.0228(3) Uani 1 1 d . . .
C2A C 0.18987(3) 0.13958(12) -0.04892(5) 0.0239(4) Uani 1 1 d . . .
H2AA H 0.2081 0.1989 -0.0277 0.029 Uiso 1 1 calc R . .
H2AB H 0.1762 0.1591 -0.0839 0.029 Uiso 1 1 calc R . .
O2A O 0.12392(2) 0.07006(8) 0.00290(3) 0.0205(3) Uani 1 1 d . . .
C3A C 0.20797(3) 0.02518(13) -0.03655(5) 0.0272(4) Uani 1 1 d . . .
H3AA H 0.2178 0.0132 -0.0532 0.033 Uiso 1 1 calc R . .
H3AB H 0.2279 0.0157 -0.0006 0.033 Uiso 1 1 calc R . .
O3A O 0.13926(2) -0.23455(8) -0.03812(3) 0.0232(3) Uani 1 1 d . . .
C4A C 0.17667(4) -0.05219(13) -0.05623(5) 0.0329(4) Uani 1 1 d . . .
H4AA H 0.1616 -0.0635 -0.0921 0.040 Uiso 1 1 calc R . .
H4AB H 0.1856 -0.1261 -0.0396 0.040 Uiso 1 1 calc R . .
C5A C 0.06522(3) -0.19115(12) -0.09681(4) 0.0206(4) Uani 1 1 d . . .
H5AA H 0.0734 -0.1488 -0.1118 0.025 Uiso 1 1 calc R . .
H5AB H 0.0383 -0.1948 -0.1215 0.025 Uiso 1 1 calc R . .
C6A C 0.07987(3) -0.30896(12) -0.08662(4) 0.0183(4) Uani 1 1 d . . .
C7A C 0.05641(3) -0.39969(12) -0.10544(4) 0.0193(4) Uani 1 1 d . . .
H7AA H 0.0313 -0.3871 -0.1229 0.023 Uiso 1 1 calc R . .
C8A C 0.06891(3) -0.50935(12) -0.09936(4) 0.0185(4) Uani 1 1 d . . .
C9A C 0.04224(3) -0.60831(12) -0.11853(5) 0.0231(4) Uani 1 1 d . . .
C10A C 0.00926(4) -0.59156(13) -0.17362(5) 0.0326(5) Uani 1 1 d . . .
H10A H -0.0025 -0.5198 -0.1784 0.049 Uiso 1 1 calc R . .
H10B H -0.0082 -0.6528 -0.1853 0.049 Uiso 1 1 calc R . .
H10C H 0.0175 -0.5914 -0.1923 0.049 Uiso 1 1 calc R . .
C11A C 0.05982(4) -0.72088(12) -0.11260(5) 0.0285(5) Uani 1 1 d . . .
H11A H 0.0686 -0.7191 -0.1305 0.043 Uiso 1 1 calc R . .
H11B H 0.0418 -0.7809 -0.1258 0.043 Uiso 1 1 calc R . .
H11C H 0.0804 -0.7348 -0.0776 0.043 Uiso 1 1 calc R . .
C12A C 0.02850(4) -0.61234(14) -0.09055(5) 0.0323(5) Uani 1 1 d . . .
H12A H 0.0172 -0.5404 -0.0942 0.048 Uiso 1 1 calc R . .
H12B H 0.0490 -0.6267 -0.0556 0.048 Uiso 1 1 calc R . .
H12C H 0.0105 -0.6726 -0.1040 0.048 Uiso 1 1 calc R . .
C13A C 0.10572(3) -0.52235(12) -0.07518(4) 0.0197(4) Uani 1 1 d . . .
H13A H 0.1145 -0.5963 -0.0717 0.024 Uiso 1 1 calc R . .
C14A C 0.13065(3) -0.43383(12) -0.05568(4) 0.0189(4) Uani 1 1 d . . .
C15A C 0.17056(3) -0.45347(13) -0.03242(5) 0.0240(4) Uani 1 1 d . . .
C16A C 0.17823(3) -0.57716(12) -0.03471(5) 0.0277(4) Uani 1 1 d . . .
H16A H 0.1741 -0.6230 -0.0161 0.041 Uiso 1 1 calc R . .
H16B H 0.2036 -0.5854 -0.0204 0.041 Uiso 1 1 calc R . .
H16C H 0.1619 -0.6020 -0.0691 0.041 Uiso 1 1 calc R . .
C17A C 0.19744(4) -0.41811(14) 0.02197(5) 0.0316(5) Uani 1 1 d . . .
H17A H 0.1934 -0.3390 0.0247 0.047 Uiso 1 1 calc R . .
H17B H 0.2225 -0.4282 0.0352 0.047 Uiso 1 1 calc R . .
H17C H 0.1935 -0.4645 0.0407 0.047 Uiso 1 1 calc R . .
C18A C 0.17773(4) -0.38606(13) -0.06191(5) 0.0329(5) Uani 1 1 d . . .
H18A H 0.1733 -0.3062 -0.0612 0.049 Uiso 1 1 calc R . .
H18B H 0.1614 -0.4124 -0.0961 0.049 Uiso 1 1 calc R . .
H18C H 0.2031 -0.3967 -0.0472 0.049 Uiso 1 1 calc R . .
C19A C 0.11744(3) -0.32444(12) -0.05959(4) 0.0182(4) Uani 1 1 d . . .
C20A C 0.05526(3) -0.01794(12) -0.07341(5) 0.0209(4) Uani 1 1 d . . .
H20A H 0.0289 -0.0359 -0.0978 0.025 Uiso 1 1 calc R . .
H20B H 0.0617 0.0204 -0.0913 0.025 Uiso 1 1 calc R . .
C21A C 0.06146(3) 0.06332(12) -0.03616(4) 0.0193(4) Uani 1 1 d . . .
C22A C 0.03260(3) 0.09538(11) -0.03907(5) 0.0196(4) Uani 1 1 d . . .
H22A H 0.0094 0.0615 -0.0631 0.023 Uiso 1 1 calc R . .
C23A C 0.03700(3) 0.17611(12) -0.00755(4) 0.0197(4) Uani 1 1 d . . .
C24A C 0.00611(3) 0.21653(12) -0.00925(5) 0.0226(4) Uani 1 1 d . . .
C25A C -0.00125(4) 0.34235(12) -0.02246(5) 0.0282(4) Uani 1 1 d . . .
H25A H -0.0084 0.3540 -0.0548 0.042 Uiso 1 1 calc R . .
H25B H 0.0209 0.3854 0.0025 0.042 Uiso 1 1 calc R . .
H25C H -0.0209 0.3676 -0.0235 0.042 Uiso 1 1 calc R . .
C26A C 0.01745(4) 0.20163(14) 0.04179(5) 0.0302(4) Uani 1 1 d . . .
H26A H 0.0223 0.1221 0.0510 0.045 Uiso 1 1 calc R . .
H26B H -0.0023 0.2277 0.0406 0.045 Uiso 1 1 calc R . .
H26C H 0.0395 0.2456 0.0662 0.045 Uiso 1 1 calc R . .
C27A C -0.02926(3) 0.15222(13) -0.04692(5) 0.0291(5) Uani 1 1 d . . .
H27A H -0.0251 0.0720 -0.0389 0.044 Uiso 1 1 calc R . .
H27B H -0.0375 0.1638 -0.0799 0.044 Uiso 1 1 calc R . .
H27C H -0.0480 0.1795 -0.0462 0.044 Uiso 1 1 calc R . .
C28A C 0.07158(3) 0.22424(12) 0.02615(4) 0.0188(4) Uani 1 1 d . . .
H28A H 0.0749 0.2806 0.0475 0.023 Uiso 1 1 calc R . .
C29A C 0.10138(3) 0.19585(12) 0.03073(4) 0.0182(4) Uani 1 1 d . . .
C30A C 0.13803(3) 0.25785(12) 0.06697(5) 0.0215(4) Uani 1 1 d . . .
C31A C 0.13596(4) 0.35261(13) 0.09389(5) 0.0290(5) Uani 1 1 d . . .
H31A H 0.1169 0.4060 0.0698 0.044 Uiso 1 1 calc R . .
H31B H 0.1595 0.3914 0.1159 0.044 Uiso 1 1 calc R . .
H31C H 0.1301 0.3211 0.1132 0.044 Uiso 1 1 calc R . .
C32A C 0.16835(4) 0.17654(13) 0.10616(5) 0.0290(5) Uani 1 1 d . . .
H32A H 0.1617 0.1428 0.1243 0.044 Uiso 1 1 calc R . .
H32B H 0.1913 0.2177 0.1291 0.044 Uiso 1 1 calc R . .
H32C H 0.1713 0.1173 0.0900 0.044 Uiso 1 1 calc R . .
C33A C 0.14838(4) 0.31131(13) 0.03868(5) 0.0263(4) Uani 1 1 d . . .
H33A H 0.1291 0.3633 0.0139 0.040 Uiso 1 1 calc R . .
H33B H 0.1512 0.2524 0.0224 0.040 Uiso 1 1 calc R . .
H33C H 0.1714 0.3524 0.0617 0.040 Uiso 1 1 calc R . .
C34A C 0.09648(3) 0.10892(12) -0.00050(4) 0.0173(4) Uani 1 1 d . . .
C35A C 0.06631(3) -0.18875(12) -0.02749(4) 0.0206(4) Uani 1 1 d . . .
H35A H 0.0446 -0.2358 -0.0517 0.025 Uiso 1 1 calc R . .
H35B H 0.0598 -0.1346 -0.0135 0.025 Uiso 1 1 calc R . .
C36A C 0.09715(3) -0.26312(12) 0.01352(5) 0.0236(4) Uani 1 1 d . . .
H36A H 0.0902 -0.2959 0.0316 0.028 Uiso 1 1 calc R . .
H36B H 0.1006 -0.3257 -0.0012 0.028 Uiso 1 1 calc R . .
C37A C 0.13051(4) -0.12488(13) 0.07933(5) 0.0281(4) Uani 1 1 d . . .
H37A H 0.1262 -0.1676 0.0984 0.042 Uiso 1 1 calc R . .
H37B H 0.1106 -0.0712 0.0580 0.042 Uiso 1 1 calc R . .
H37C H 0.1537 -0.0842 0.1018 0.042 Uiso 1 1 calc R . .
C38A C 0.16108(4) -0.28650(14) 0.08165(5) 0.0353(5) Uani 1 1 d . . .
H38A H 0.1553 -0.3279 0.0994 0.053 Uiso 1 1 calc R . .
H38B H 0.1845 -0.2480 0.1054 0.053 Uiso 1 1 calc R . .
H38C H 0.1626 -0.3390 0.0620 0.053 Uiso 1 1 calc R . .
Cl1B Cl 0.038079(9) 0.21127(4) 0.171573(13) 0.03598(13) Uani 1 1 d . . .
C1B C 0.08711(4) 0.42130(13) 0.28586(5) 0.0321(5) Uani 1 1 d . A .
H1BA H 0.0747 0.4385 0.2511 0.038 Uiso 1 1 calc R . .
H1BB H 0.1080 0.4731 0.3073 0.038 Uiso 1 1 calc R . .
Y1B Y 0.106716(3) 0.207764(12) 0.247778(4) 0.01697(4) Uani 1 1 d . A .
N1B N 0.17429(3) 0.17389(10) 0.30067(4) 0.0169(3) Uani 1 1 d . A .
O1B O 0.12370(2) 0.36356(8) 0.23944(3) 0.0205(3) Uani 1 1 d . . .
C2B C 0.06133(4) 0.43362(16) 0.29467(6) 0.0461(6) Uani 1 1 d . . .
H2BA H 0.0406 0.4828 0.2696 0.055 Uiso 1 1 calc R . .
H2BB H 0.0737 0.4650 0.3278 0.055 Uiso 1 1 calc R . .
N2B N 0.118263(6) 0.08915(2) 0.200329(10) 0.0231(4) Uani 1 1 d D . .
O2B O 0.11335(2) 0.06520(8) 0.28966(3) 0.0218(3) Uani 1 1 d . . .
C3B C 0.04862(4) 0.3142(2) 0.29053(6) 0.0640(7) Uani 1 1 d . . .
H3BA H 0.0392 0.3049 0.3079 0.077 Uiso 1 1 calc R . .
H3BB H 0.0296 0.2909 0.2557 0.077 Uiso 1 1 calc R . .
O3B O 0.09951(2) 0.30535(8) 0.29725(3) 0.0297(3) Uani 1 1 d . . .
C4B C 0.08328(4) 0.25140(15) 0.31548(6) 0.0629(5) Uani 1 1 d . A .
H4BA H 0.0994 0.2583 0.3517 0.076 Uiso 1 1 calc R . .
H4BB H 0.0785 0.1709 0.3064 0.076 Uiso 1 1 calc R . .
C5B C 0.18706(3) 0.10968(12) 0.34536(4) 0.0199(4) Uani 1 1 d . A .
H5BA H 0.1799 0.1518 0.3616 0.024 Uiso 1 1 calc R . .
H5BB H 0.2140 0.1067 0.3687 0.024 Uiso 1 1 calc R . .
C6B C 0.17276(3) -0.00857(12) 0.33612(4) 0.0181(4) Uani 1 1 d . . .
C7B C 0.19601(3) -0.09889(12) 0.35290(4) 0.0187(4) Uani 1 1 d . A .
H7BA H 0.2210 -0.0858 0.3697 0.022 Uiso 1 1 calc R . .
C8B C 0.18358(3) -0.20924(12) 0.34574(4) 0.0200(4) Uani 1 1 d . . .
C9B C 0.20980(3) -0.30786(12) 0.36302(5) 0.0216(4) Uani 1 1 d . A .
C10B C 0.22155(4) -0.31216(14) 0.33252(5) 0.0326(5) Uani 1 1 d . . .
H10D H 0.2327 -0.2404 0.3354 0.049 Uiso 1 1 calc R A .
H10E H 0.2002 -0.3262 0.2979 0.049 Uiso 1 1 calc R . .
H10F H 0.2393 -0.3727 0.3448 0.049 Uiso 1 1 calc R . .
C11B C 0.24370(4) -0.29388(13) 0.41744(5) 0.0326(5) Uani 1 1 d . . .
H11D H 0.2364 -0.2904 0.4372 0.049 Uiso 1 1 calc R A .
H11E H 0.2564 -0.2244 0.4218 0.049 Uiso 1 1 calc R . .
H11F H 0.2601 -0.3579 0.4282 0.049 Uiso 1 1 calc R . .
C12B C 0.19248(4) -0.42149(13) 0.35735(5) 0.0311(5) Uani 1 1 d . . .
H12D H 0.1846 -0.4211 0.3765 0.047 Uiso 1 1 calc R A .
H12E H 0.2104 -0.4814 0.3695 0.047 Uiso 1 1 calc R . .
H12F H 0.1713 -0.4345 0.3225 0.047 Uiso 1 1 calc R . .
C13B C 0.14701(3) -0.22253(12) 0.32281(4) 0.0195(4) Uani 1 1 d . A .
H13B H 0.1382 -0.2968 0.3186 0.023 Uiso 1 1 calc R . .
C14B C 0.12239(3) -0.13422(12) 0.30566(4) 0.0191(4) Uani 1 1 d . . .
C15B C 0.08315(3) -0.15469(12) 0.28453(5) 0.0229(4) Uani 1 1 d . A .
C16B C 0.07648(4) -0.27824(12) 0.28866(5) 0.0276(4) Uani 1 1 d . . .
H16D H 0.0803 -0.3251 0.2699 0.041 Uiso 1 1 calc R A .
H16E H 0.0514 -0.2875 0.2753 0.041 Uiso 1 1 calc R . .
H16F H 0.0935 -0.3011 0.3233 0.041 Uiso 1 1 calc R . .
C17B C 0.07628(4) -0.08563(13) 0.31402(5) 0.0300(4) Uani 1 1 d . . .
H17D H 0.0513 -0.0986 0.3006 0.045 Uiso 1 1 calc R A .
H17E H 0.0796 -0.0057 0.3115 0.045 Uiso 1 1 calc R . .
H17F H 0.0936 -0.1087 0.3487 0.045 Uiso 1 1 calc R . .
C18B C 0.05487(4) -0.12192(13) 0.22981(5) 0.0299(5) Uani 1 1 d . . .
H18D H 0.0590 -0.1662 0.2109 0.045 Uiso 1 1 calc R A .
H18E H 0.0573 -0.0419 0.2262 0.045 Uiso 1 1 calc R . .
H18F H 0.0303 -0.1368 0.2175 0.045 Uiso 1 1 calc R . .
C19B C 0.13527(3) -0.02458(12) 0.30985(4) 0.0189(4) Uani 1 1 d . A .
C20B C 0.19299(3) 0.28570(11) 0.31874(4) 0.0199(4) Uani 1 1 d . . .
H20C H 0.2196 0.2728 0.3445 0.024 Uiso 1 1 calc R . .
H20D H 0.1850 0.3251 0.3345 0.024 Uiso 1 1 calc R . .
C21B C 0.18630(3) 0.36171(12) 0.27997(4) 0.0187(4) Uani 1 1 d . . .
C22B C 0.21511(3) 0.39362(12) 0.28289(4) 0.0193(4) Uani 1 1 d . . .
H22B H 0.2388 0.3643 0.3086 0.023 Uiso 1 1 calc R . .
C23B C 0.21024(3) 0.46766(12) 0.24906(5) 0.0195(4) Uani 1 1 d . . .
C24B C 0.24163(3) 0.50267(13) 0.25094(5) 0.0219(4) Uani 1 1 d . . .
C25B C 0.24427(4) 0.63184(13) 0.25155(5) 0.0298(5) Uani 1 1 d . . .
H25D H 0.2492 0.6614 0.2808 0.045 Uiso 1 1 calc R . .
H25E H 0.2212 0.6627 0.2219 0.045 Uiso 1 1 calc R . .
H25F H 0.2641 0.6535 0.2523 0.045 Uiso 1 1 calc R . .
C26B C 0.23403(4) 0.45730(14) 0.20492(5) 0.0311(5) Uani 1 1 d . . .
H26D H 0.2323 0.3752 0.2043 0.047 Uiso 1 1 calc R . .
H26E H 0.2539 0.4793 0.2058 0.047 Uiso 1 1 calc R . .
H26F H 0.2110 0.4884 0.1753 0.047 Uiso 1 1 calc R . .
C27B C 0.27820(3) 0.45790(13) 0.29672(5) 0.0290(5) Uani 1 1 d . . .
H27D H 0.2832 0.4867 0.3262 0.043 Uiso 1 1 calc R . .
H27E H 0.2975 0.4825 0.2968 0.043 Uiso 1 1 calc R . .
H27F H 0.2775 0.3757 0.2967 0.043 Uiso 1 1 calc R . .
C28B C 0.17517(3) 0.51087(12) 0.21326(4) 0.0201(4) Uani 1 1 d . . .
H28B H 0.1714 0.5626 0.1902 0.024 Uiso 1 1 calc R . .
C29B C 0.14540(3) 0.48351(12) 0.20903(4) 0.0188(4) Uani 1 1 d . . .
C30B C 0.10799(3) 0.54104(12) 0.17067(5) 0.0221(4) Uani 1 1 d . . .
C31B C 0.09783(4) 0.60352(13) 0.19794(5) 0.0292(5) Uani 1 1 d . . .
H31D H 0.1169 0.6582 0.2208 0.044 Uiso 1 1 calc R . .
H31E H 0.0956 0.5493 0.2163 0.044 Uiso 1 1 calc R . .
H31F H 0.0746 0.6427 0.1739 0.044 Uiso 1 1 calc R . .
C32B C 0.10899(4) 0.62865(14) 0.14025(5) 0.0301(5) Uani 1 1 d . . .
H32D H 0.1278 0.6847 0.1624 0.045 Uiso 1 1 calc R . .
H32E H 0.0852 0.6657 0.1174 0.045 Uiso 1 1 calc R . .
H32F H 0.1146 0.5915 0.1216 0.045 Uiso 1 1 calc R . .
C33B C 0.07826(4) 0.45520(13) 0.13480(5) 0.0271(5) Uani 1 1 d . . .
H33D H 0.0770 0.3983 0.1533 0.041 Uiso 1 1 calc R . .
H33E H 0.0841 0.4190 0.1162 0.041 Uiso 1 1 calc R . .
H33F H 0.0547 0.4934 0.1119 0.041 Uiso 1 1 calc R . .
C34B C 0.15089(3) 0.40278(12) 0.24253(4) 0.0185(4) Uani 1 1 d . . .
C35B C 0.18396(3) 0.11268(12) 0.27436(4) 0.0213(4) Uani 1 1 d . . .
H35C H 0.1985 0.0486 0.2937 0.026 Uiso 1 1 d R A .
H35D H 0.1987 0.1611 0.2722 0.026 Uiso 1 1 d R . .
C36B C 0.153994(12) 0.03295(7) 0.23579(5) 0.0212(5) Uani 0.8188(16) 1 d PD A 1
H36C H 0.1608 -0.0012 0.2176 0.025 Uiso 0.8188(16) 1 calc PR A 1
H36D H 0.1519 -0.0282 0.2524 0.025 Uiso 0.8188(16) 1 calc PR A 1
C37B C 0.117957(17) 0.16338(7) 0.16715(2) 0.0298(6) Uani 0.8188(16) 1 d PD A 1
H37D H 0.1223 0.1187 0.1486 0.045 Uiso 0.8188(16) 1 calc PR A 1
H37E H 0.1371 0.2202 0.1867 0.045 Uiso 0.8188(16) 1 calc PR A 1
H37F H 0.0942 0.2005 0.1442 0.045 Uiso 0.8188(16) 1 calc PR A 1
C38B C 0.090390(17) 0.00089(5) 0.17064(5) 0.0320(6) Uani 0.8188(16) 1 d PD A 1
H38D H 0.0959 -0.0425 0.1530 0.048 Uiso 0.8188(16) 1 calc PR A 1
H38E H 0.0663 0.0357 0.1468 0.048 Uiso 0.8188(16) 1 calc PR A 1
H38F H 0.0905 -0.0491 0.1924 0.048 Uiso 0.8188(16) 1 calc PR A 1
C36" C 0.154320(10) 0.12772(14) 0.21905(5) 0.045(3) Uani 0.1812(16) 1 d PD A 2
H36E H 0.1527 0.2081 0.2108 0.054 Uiso 0.1812(16) 1 calc PR A 2
H36F H 0.1611 0.0852 0.2024 0.054 Uiso 0.1812(16) 1 calc PR A 2
C37" C 0.0942(2) 0.13179(11) 0.14926(2) 0.049(3) Uani 0.1812(16) 1 d PD A 2
H37G H 0.0987 0.0896 0.1303 0.074 Uiso 0.1812(16) 1 calc PR A 2
H37H H 0.0993 0.2115 0.1495 0.074 Uiso 0.1812(16) 1 calc PR A 2
H37I H 0.0687 0.1225 0.1341 0.074 Uiso 0.1812(16) 1 calc PR A 2
C38" C 0.11675(10) -0.03429(4) 0.20249(17) 0.051(3) Uani 0.1812(16) 1 d PD A 2
H38G H 0.1220 -0.0687 0.1829 0.076 Uiso 0.1812(16) 1 calc PR A 2
H38H H 0.0924 -0.0569 0.1892 0.076 Uiso 0.1812(16) 1 calc PR A 2
H38I H 0.1349 -0.0592 0.2368 0.076 Uiso 0.1812(16) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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
O2A Y1A O3A 152.88(3) . . ?
O2A Y1A O1A 86.90(4) . . ?
O3A Y1A O1A 84.17(4) . . ?
O2A Y1A N1A 78.64(4) . . ?
O3A Y1A N1A 80.69(4) . . ?
O1A Y1A N1A 110.68(3) . . ?
O2A Y1A N2A 97.89(4) . . ?
O3A Y1A N2A 91.56(4) . . ?
O1A Y1A N2A 175.21(4) . . ?
N1A Y1A N2A 70.61(4) . . ?
O2A Y1A Cl1A 102.27(2) . . ?
O3A Y1A Cl1A 103.46(2) . . ?
O1A Y1A Cl1A 91.10(2) . . ?
N1A Y1A Cl1A 158.19(3) . . ?
N2A Y1A Cl1A 87.78(2) . . ?
C1A O1A C4A 108.31(12) . . ?
C1A O1A Y1A 121.24(9) . . ?
C4A O1A Y1A 120.27(8) . . ?
C35A N1A C20A 110.26(12) . . ?
C35A N1A C5A 110.62(11) . . ?
C20A N1A C5A 105.75(9) . . ?
C35A N1A Y1A 113.93(6) . . ?
C20A N1A Y1A 109.78(8) . . ?
C5A N1A Y1A 106.11(9) . . ?
O1A C1A C2A 105.66(13) . . ?
C36A N2A C37A 110.60(13) . . ?
C36A N2A C38A 108.20(11) . . ?
C37A N2A C38A 108.22(11) . . ?
C36A N2A Y1A 108.33(9) . . ?
C37A N2A Y1A 108.29(9) . . ?
C38A N2A Y1A 113.21(11) . . ?
C1A C2A C3A 103.28(13) . . ?
C34A O2A Y1A 138.19(9) . . ?
C4A C3A C2A 101.59(12) . . ?
C19A O3A Y1A 136.59(10) . . ?
O1A C4A C3A 104.98(12) . . ?
N1A C5A C6A 116.10(10) . . ?
C7A C6A C19A 120.93(13) . . ?
C7A C6A C5A 120.23(11) . . ?
C19A C6A C5A 118.78(12) . . ?
C6A C7A C8A 121.40(12) . . ?
C13A C8A C7A 116.76(13) . . ?
C13A C8A C9A 123.56(13) . . ?
C7A C8A C9A 119.67(12) . . ?
C11A C9A C12A 108.97(14) . . ?
C11A C9A C10A 107.95(12) . . ?
C12A C9A C10A 108.43(13) . . ?
C11A C9A C8A 112.41(12) . . ?
C12A C9A C8A 109.31(13) . . ?
C10A C9A C8A 109.69(12) . . ?
C8A C13A C14A 124.33(13) . . ?
C13A C14A C19A 117.20(12) . . ?
C13A C14A C15A 121.56(13) . . ?
C19A C14A C15A 121.21(12) . . ?
C16A C15A C17A 107.34(11) . . ?
C16A C15A C18A 106.95(15) . . ?
C17A C15A C18A 110.27(12) . . ?
C16A C15A C14A 112.25(12) . . ?
C17A C15A C14A 111.44(14) . . ?
C18A C15A C14A 108.49(11) . . ?
O3A C19A C6A 118.07(13) . . ?
O3A C19A C14A 122.86(11) . . ?
C6A C19A C14A 119.06(12) . . ?
N1A C20A C21A 116.05(10) . . ?
C22A C21A C34A 121.35(14) . . ?
C22A C21A C20A 120.22(11) . . ?
C34A C21A C20A 118.35(14) . . ?
C21A C22A C23A 121.32(12) . . ?
C22A C23A C28A 116.52(15) . . ?
C22A C23A C24A 123.97(11) . . ?
C28A C23A C24A 119.48(13) . . ?
C27A C24A C23A 112.28(13) . . ?
C27A C24A C26A 108.39(14) . . ?
C23A C24A C26A 109.77(10) . . ?
C27A C24A C25A 108.45(10) . . ?
C23A C24A C25A 109.88(14) . . ?
C26A C24A C25A 107.96(13) . . ?
C29A C28A C23A 124.77(14) . . ?
C28A C29A C34A 117.41(11) . . ?
C28A C29A C30A 121.37(13) . . ?
C34A C29A C30A 121.20(14) . . ?
C31A C30A C33A 107.31(13) . . ?
C31A C30A C29A 111.74(13) . . ?
C33A C30A C29A 109.65(11) . . ?
C31A C30A C32A 107.73(11) . . ?
C33A C30A C32A 109.61(13) . . ?
C29A C30A C32A 110.71(12) . . ?
O2A C34A C21A 119.11(13) . . ?
O2A C34A C29A 122.43(11) . . ?
C21A C34A C29A 118.46(14) . . ?
N1A C35A C36A 112.53(12) . . ?
N2A C36A C35A 113.28(12) . . ?
O3B C1B C2B 106.55(15) . . ?
O1B Y1B O2B 153.24(3) . . ?
O1B Y1B O3B 86.45(4) . . ?
O2B Y1B O3B 83.60(4) . . ?
O1B Y1B N1B 79.27(4) . . ?
O2B Y1B N1B 79.71(4) . . ?
O3B Y1B N1B 105.97(3) . . ?
O1B Y1B N2B 96.56(3) . . ?
O2B Y1B N2B 91.88(3) . . ?
O3B Y1B N2B 174.82(2) . . ?
N1B Y1B N2B 70.59(3) . . ?
O1B Y1B Cl1B 100.72(2) . . ?
O2B Y1B Cl1B 104.68(2) . . ?
O3B Y1B Cl1B 93.86(2) . . ?
N1B Y1B Cl1B 160.10(3) . . ?
N2B Y1B Cl1B 89.737(13) . . ?
C35B N1B C5B 110.41(11) . . ?
C35B N1B C20B 110.88(12) . . ?
C5B N1B C20B 106.34(9) . . ?
C35B N1B Y1B 113.19(6) . . ?
C5B N1B Y1B 108.06(9) . . ?
C20B N1B Y1B 107.66(8) . . ?
C34B O1B Y1B 138.26(9) . . ?
C1B C2B C3B 103.37(16) . . ?
C37B N2B C38" 131.6(2) . . ?
C37B N2B C37" 37.7(3) . . ?
C38" N2B C37" 112.44(19) . . ?
C37B N2B C38B 108.84(7) . . ?
C38" N2B C38B 43.59(14) . . ?
C37" N2B C38B 75.13(19) . . ?
C37B N2B C36" 64.14(5) . . ?
C38" N2B C36" 111.75(18) . . ?
C37" N2B C36" 101.2(3) . . ?
C38B N2B C36" 143.23(11) . . ?
C37B N2B C36B 110.68(7) . . ?
C38" N2B C36B 64.79(14) . . ?
C37" N2B C36B 138.8(4) . . ?
C38B N2B C36B 107.58(5) . . ?
C36" N2B C36B 51.53(7) . . ?
C37B N2B Y1B 108.57(4) . . ?
C38" N2B Y1B 118.5(2) . . ?
C37" N2B Y1B 107.5(3) . . ?
C38B N2B Y1B 112.34(7) . . ?
C36" N2B Y1B 103.72(8) . . ?
C36B N2B Y1B 108.84(7) . . ?
C19B O2B Y1B 135.45(11) . . ?
C4B C3B C2B 100.72(14) . . ?
C1B O3B C4B 107.37(13) . . ?
C1B O3B Y1B 119.97(10) . . ?
C4B O3B Y1B 121.05(9) . . ?
O3B C4B C3B 103.68(15) . . ?
N1B C5B C6B 115.69(10) . . ?
C7B C6B C19B 120.94(13) . . ?
C7B C6B C5B 120.39(12) . . ?
C19B C6B C5B 118.66(12) . . ?
C6B C7B C8B 121.51(13) . . ?
C13B C8B C7B 116.40(13) . . ?
C13B C8B C9B 123.39(13) . . ?
C7B C8B C9B 120.21(12) . . ?
C11B C9B C10B 109.00(13) . . ?
C11B C9B C8B 110.26(12) . . ?
C10B C9B C8B 109.55(12) . . ?
C11B C9B C12B 107.59(12) . . ?
C10B C9B C12B 107.67(13) . . ?
C8B C9B C12B 112.68(12) . . ?
C8B C13B C14B 124.45(14) . . ?
C13B C14B C19B 117.35(13) . . ?
C13B C14B C15B 121.50(13) . . ?
C19B C14B C15B 121.12(12) . . ?
C16B C15B C14B 112.04(12) . . ?
C16B C15B C18B 107.40(11) . . ?
C14B C15B C18B 111.67(14) . . ?
C16B C15B C17B 106.95(14) . . ?
C14B C15B C17B 109.35(11) . . ?
C18B C15B C17B 109.28(12) . . ?
O2B C19B C6B 118.26(13) . . ?
O2B C19B C14B 122.86(12) . . ?
C6B C19B C14B 118.88(12) . . ?
N1B C20B C21B 115.50(10) . . ?
C22B C21B C34B 121.15(14) . . ?
C22B C21B C20B 119.96(11) . . ?
C34B C21B C20B 118.84(14) . . ?
C21B C22B C23B 121.53(11) . . ?
C22B C23B C28B 116.48(15) . . ?
C22B C23B C24B 122.52(11) . . ?
C28B C23B C24B 120.99(13) . . ?
C27B C24B C23B 111.85(13) . . ?
C27B C24B C26B 109.15(13) . . ?
C23B C24B C26B 108.96(11) . . ?
C27B C24B C25B 107.89(11) . . ?
C23B C24B C25B 109.99(13) . . ?
C26B C24B C25B 108.96(13) . . ?
C29B C28B C23B 124.54(14) . . ?
C28B C29B C34B 117.46(11) . . ?
C28B C29B C30B 121.57(13) . . ?
C34B C29B C30B 120.95(14) . . ?
C33B C30B C32B 107.80(11) . . ?
C33B C30B C29B 111.24(12) . . ?
C32B C30B C29B 111.73(13) . . ?
C33B C30B C31B 109.84(13) . . ?
C32B C30B C31B 107.23(13) . . ?
C29B C30B C31B 108.91(11) . . ?
O1B C34B C21B 118.68(13) . . ?
O1B C34B C29B 122.65(11) . . ?
C21B C34B C29B 118.67(14) . . ?
N1B C35B C36B 111.98(12) . . ?
N1B C35B C36" 110.51(11) . . ?
C36B C35B C36" 50.08(8) . . ?
N2B C36B C35B 112.66(8) . . ?
N2B C36" C35B 112.51(11) . . ?
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
Y1A O2A 2.1360(10) . ?
Y1A O3A 2.1467(10) . ?
Y1A O1A 2.3433(11) . ?
Y1A N1A 2.5153(10) . ?
Y1A N2A 2.5523(14) . ?
Y1A Cl1A 2.5725(3) . ?
O1A C1A 1.4680(17) . ?
O1A C4A 1.470(2) . ?
N1A C35A 1.484(2) . ?
N1A C20A 1.4991(17) . ?
N1A C5A 1.5034(18) . ?
C1A C2A 1.513(2) . ?
N2A C36A 1.4773(16) . ?
N2A C37A 1.480(2) . ?
N2A C38A 1.4805(17) . ?
C2A C3A 1.521(2) . ?
O2A C34A 1.3372(18) . ?
C3A C4A 1.499(2) . ?
O3A C19A 1.3389(16) . ?
C5A C6A 1.5059(19) . ?
C6A C7A 1.3829(19) . ?
C6A C19A 1.4072(18) . ?
C7A C8A 1.396(2) . ?
C8A C13A 1.3909(19) . ?
C8A C9A 1.540(2) . ?
C9A C11A 1.527(2) . ?
C9A C12A 1.529(3) . ?
C9A C10A 1.5391(17) . ?
C13A C14A 1.3984(19) . ?
C14A C19A 1.418(2) . ?
C14A C15A 1.543(2) . ?
C15A C16A 1.535(2) . ?
C15A C17A 1.5356(19) . ?
C15A C18A 1.540(3) . ?
C20A C21A 1.514(2) . ?
C21A C22A 1.388(2) . ?
C21A C34A 1.4041(16) . ?
C22A C23A 1.392(2) . ?
C23A C28A 1.3956(17) . ?
C23A C24A 1.537(2) . ?
C24A C27A 1.5232(18) . ?
C24A C26A 1.541(2) . ?
C24A C25A 1.542(2) . ?
C28A C29A 1.386(2) . ?
C29A C34A 1.428(2) . ?
C29A C30A 1.5393(17) . ?
C30A C31A 1.532(2) . ?
C30A C33A 1.536(3) . ?
C30A C32A 1.5398(18) . ?
C35A C36A 1.5186(17) . ?
Cl1B Y1B 2.5769(3) . ?
C1B O3B 1.4542(18) . ?
C1B C2B 1.485(3) . ?
Y1B O1B 2.1300(10) . ?
Y1B O2B 2.1492(10) . ?
Y1B O3B 2.3343(12) . ?
Y1B N1B 2.5216(10) . ?
Y1B N2B 2.5437(4) . ?
N1B C35B 1.492(2) . ?
N1B C5B 1.4982(18) . ?
N1B C20B 1.4990(17) . ?
O1B C34B 1.3340(19) . ?
C2B C3B 1.519(3) . ?
N2B C37B 1.4768(5) . ?
N2B C38" 1.4769(5) . ?
N2B C37" 1.4771(5) . ?
N2B C38B 1.4771(4) . ?
N2B C36" 1.4771(5) . ?
N2B C36B 1.4773(4) . ?
O2B C19B 1.3378(16) . ?
C3B C4B 1.488(3) . ?
O3B C4B 1.462(2) . ?
C5B C6B 1.508(2) . ?
C6B C7B 1.3793(19) . ?
C6B C19B 1.4092(18) . ?
C7B C8B 1.398(2) . ?
C8B C13B 1.3918(19) . ?
C8B C9B 1.532(2) . ?
C9B C11B 1.5305(17) . ?
C9B C10B 1.533(3) . ?
C9B C12B 1.535(2) . ?
C13B C14B 1.396(2) . ?
C14B C19B 1.413(2) . ?
C14B C15B 1.539(2) . ?
C15B C16B 1.535(2) . ?
C15B C18B 1.5385(18) . ?
C15B C17B 1.541(2) . ?
C20B C21B 1.508(2) . ?
C21B C22B 1.385(2) . ?
C21B C34B 1.4043(16) . ?
C22B C23B 1.391(2) . ?
C23B C28B 1.3952(17) . ?
C23B C24B 1.537(2) . ?
C24B C27B 1.5211(17) . ?
C24B C26B 1.538(2) . ?
C24B C25B 1.543(2) . ?
C28B C29B 1.389(2) . ?
C29B C34B 1.423(2) . ?
C29B C30B 1.5446(17) . ?
C30B C33B 1.5334(18) . ?
C30B C32B 1.535(2) . ?
C30B C31B 1.546(3) . ?
C35B C36B 1.5155(15) . ?
C35B C36" 1.5183(17) . ?
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
O2A Y1A O1A C1A 28.76(8) . . . . ?
O3A Y1A O1A C1A -176.88(8) . . . . ?
N1A Y1A O1A C1A 105.39(8) . . . . ?
N2A Y1A O1A C1A -149.8(3) . . . . ?
Cl1A Y1A O1A C1A -73.46(7) . . . . ?
O2A Y1A O1A C4A 169.98(8) . . . . ?
O3A Y1A O1A C4A -35.66(8) . . . . ?
N1A Y1A O1A C4A -113.40(8) . . . . ?
N2A Y1A O1A C4A -8.6(4) . . . . ?
Cl1A Y1A O1A C4A 67.76(7) . . . . ?
O2A Y1A N1A C35A -100.26(10) . . . . ?
O3A Y1A N1A C35A 97.39(10) . . . . ?
O1A Y1A N1A C35A 177.49(9) . . . . ?
N2A Y1A N1A C35A 2.40(9) . . . . ?
Cl1A Y1A N1A C35A -5.61(15) . . . . ?
O2A Y1A N1A C20A 23.95(9) . . . . ?
O3A Y1A N1A C20A -138.40(10) . . . . ?
O1A Y1A N1A C20A -58.30(10) . . . . ?
N2A Y1A N1A C20A 126.61(10) . . . . ?
Cl1A Y1A N1A C20A 118.59(10) . . . . ?
O2A Y1A N1A C5A 137.78(9) . . . . ?
O3A Y1A N1A C5A -24.56(8) . . . . ?
O1A Y1A N1A C5A 55.53(9) . . . . ?
N2A Y1A N1A C5A -119.56(9) . . . . ?
Cl1A Y1A N1A C5A -127.57(9) . . . . ?
C4A O1A C1A C2A 3.57(12) . . . . ?
Y1A O1A C1A C2A 148.84(7) . . . . ?
O2A Y1A N2A C36A 98.09(9) . . . . ?
O3A Y1A N2A C36A -56.42(9) . . . . ?
O1A Y1A N2A C36A -83.3(4) . . . . ?
N1A Y1A N2A C36A 23.14(9) . . . . ?
Cl1A Y1A N2A C36A -159.83(9) . . . . ?
O2A Y1A N2A C37A -21.91(7) . . . . ?
O3A Y1A N2A C37A -176.42(7) . . . . ?
O1A Y1A N2A C37A 156.7(3) . . . . ?
N1A Y1A N2A C37A -96.86(8) . . . . ?
Cl1A Y1A N2A C37A 80.17(7) . . . . ?
O2A Y1A N2A C38A -141.91(9) . . . . ?
O3A Y1A N2A C38A 63.58(9) . . . . ?
O1A Y1A N2A C38A 36.7(4) . . . . ?
N1A Y1A N2A C38A 143.14(10) . . . . ?
Cl1A Y1A N2A C38A -39.83(9) . . . . ?
O1A C1A C2A C3A -26.66(11) . . . . ?
O3A Y1A O2A C34A 68.72(17) . . . . ?
O1A Y1A O2A C34A 139.52(12) . . . . ?
N1A Y1A O2A C34A 27.70(12) . . . . ?
N2A Y1A O2A C34A -40.60(12) . . . . ?
Cl1A Y1A O2A C34A -130.03(11) . . . . ?
C1A C2A C3A C4A 39.02(14) . . . . ?
O2A Y1A O3A C19A -67.13(16) . . . . ?
O1A Y1A O3A C19A -138.55(11) . . . . ?
N1A Y1A O3A C19A -26.42(11) . . . . ?
N2A Y1A O3A C19A 43.63(11) . . . . ?
Cl1A Y1A O3A C19A 131.72(11) . . . . ?
C1A O1A C4A C3A 21.42(13) . . . . ?
Y1A O1A C4A C3A -124.24(10) . . . . ?
C2A C3A C4A O1A -37.24(14) . . . . ?
C35A N1A C5A C6A -54.93(15) . . . . ?
C20A N1A C5A C6A -174.30(13) . . . . ?
Y1A N1A C5A C6A 69.11(14) . . . . ?
N1A C5A C6A C7A 113.21(15) . . . . ?
N1A C5A C6A C19A -69.6(2) . . . . ?
C19A C6A C7A C8A -1.5(2) . . . . ?
C5A C6A C7A C8A 175.64(14) . . . . ?
C6A C7A C8A C13A -2.4(2) . . . . ?
C6A C7A C8A C9A 176.78(14) . . . . ?
C13A C8A C9A C11A -5.7(2) . . . . ?
C7A C8A C9A C11A 175.18(14) . . . . ?
C13A C8A C9A C12A 115.43(16) . . . . ?
C7A C8A C9A C12A -63.69(16) . . . . ?
C13A C8A C9A C10A -125.81(16) . . . . ?
C7A C8A C9A C10A 55.1(2) . . . . ?
C7A C8A C13A C14A 2.0(2) . . . . ?
C9A C8A C13A C14A -177.13(15) . . . . ?
C8A C13A C14A C19A 2.2(2) . . . . ?
C8A C13A C14A C15A -175.76(14) . . . . ?
C13A C14A C15A C16A 1.2(2) . . . . ?
C19A C14A C15A C16A -176.73(14) . . . . ?
C13A C14A C15A C17A -119.28(16) . . . . ?
C19A C14A C15A C17A 62.83(19) . . . . ?
C13A C14A C15A C18A 119.14(15) . . . . ?
C19A C14A C15A C18A -58.76(18) . . . . ?
Y1A O3A C19A C6A 38.77(19) . . . . ?
Y1A O3A C19A C14A -140.41(13) . . . . ?
C7A C6A C19A O3A -173.36(14) . . . . ?
C5A C6A C19A O3A 9.5(2) . . . . ?
C7A C6A C19A C14A 5.9(2) . . . . ?
C5A C6A C19A C14A -171.33(14) . . . . ?
C13A C14A C19A O3A 173.12(14) . . . . ?
C15A C14A C19A O3A -8.9(2) . . . . ?
C13A C14A C19A C6A -6.1(2) . . . . ?
C15A C14A C19A C6A 171.93(14) . . . . ?
C35A N1A C20A C21A 60.13(15) . . . . ?
C5A N1A C20A C21A 179.75(13) . . . . ?
Y1A N1A C20A C21A -66.18(15) . . . . ?
N1A C20A C21A C22A -119.11(14) . . . . ?
N1A C20A C21A C34A 63.94(19) . . . . ?
C34A C21A C22A C23A 1.6(2) . . . . ?
C20A C21A C22A C23A -175.22(13) . . . . ?
C21A C22A C23A C28A 1.3(2) . . . . ?
C21A C22A C23A C24A 179.15(14) . . . . ?
C22A C23A C24A C27A 4.1(2) . . . . ?
C28A C23A C24A C27A -178.09(13) . . . . ?
C22A C23A C24A C26A 124.74(15) . . . . ?
C28A C23A C24A C26A -57.45(18) . . . . ?
C22A C23A C24A C25A -116.69(15) . . . . ?
C28A C23A C24A C25A 61.13(16) . . . . ?
C22A C23A C28A C29A -1.2(2) . . . . ?
C24A C23A C28A C29A -179.18(14) . . . . ?
C23A C28A C29A C34A -1.7(2) . . . . ?
C23A C28A C29A C30A 176.53(13) . . . . ?
C28A C29A C30A C31A -2.07(19) . . . . ?
C34A C29A C30A C31A 176.12(13) . . . . ?
C28A C29A C30A C33A -120.92(15) . . . . ?
C34A C29A C30A C33A 57.27(17) . . . . ?
C28A C29A C30A C32A 118.01(16) . . . . ?
C34A C29A C30A C32A -63.80(19) . . . . ?
Y1A O2A C34A C21A -40.94(19) . . . . ?
Y1A O2A C34A C29A 139.35(11) . . . . ?
C22A C21A C34A O2A 175.68(13) . . . . ?
C20A C21A C34A O2A -7.4(2) . . . . ?
C22A C21A C34A C29A -4.6(2) . . . . ?
C20A C21A C34A C29A 172.32(13) . . . . ?
C28A C29A C34A O2A -175.75(13) . . . . ?
C30A C29A C34A O2A 6.0(2) . . . . ?
C28A C29A C34A C21A 4.5(2) . . . . ?
C30A C29A C34A C21A -173.73(13) . . . . ?
C20A N1A C35A C36A -151.64(11) . . . . ?
C5A N1A C35A C36A 91.74(12) . . . . ?
Y1A N1A C35A C36A -27.69(14) . . . . ?
C37A N2A C36A C35A 70.89(17) . . . . ?
C38A N2A C36A C35A -170.74(15) . . . . ?
Y1A N2A C36A C35A -47.65(16) . . . . ?
N1A C35A C36A N2A 52.22(18) . . . . ?
O1B Y1B N1B C35B -96.28(10) . . . . ?
O2B Y1B N1B C35B 100.37(10) . . . . ?
O3B Y1B N1B C35B -179.40(9) . . . . ?
N2B Y1B N1B C35B 4.68(8) . . . . ?
Cl1B Y1B N1B C35B -4.43(16) . . . . ?
O1B Y1B N1B C5B 141.11(9) . . . . ?
O2B Y1B N1B C5B -22.23(8) . . . . ?
O3B Y1B N1B C5B 58.00(9) . . . . ?
N2B Y1B N1B C5B -117.93(8) . . . . ?
Cl1B Y1B N1B C5B -127.03(9) . . . . ?
O1B Y1B N1B C20B 26.63(9) . . . . ?
O2B Y1B N1B C20B -136.71(10) . . . . ?
O3B Y1B N1B C20B -56.48(10) . . . . ?
N2B Y1B N1B C20B 127.59(9) . . . . ?
Cl1B Y1B N1B C20B 118.48(10) . . . . ?
O2B Y1B O1B C34B 63.47(17) . . . . ?
O3B Y1B O1B C34B 131.69(12) . . . . ?
N1B Y1B O1B C34B 24.69(12) . . . . ?
N2B Y1B O1B C34B -44.08(12) . . . . ?
Cl1B Y1B O1B C34B -135.06(12) . . . . ?
O3B C1B C2B C3B -22.50(14) . . . . ?
O1B Y1B N2B C37B -22.24(3) . . . . ?
O2B Y1B N2B C37B -176.80(3) . . . . ?
O3B Y1B N2B C37B -147.5(3) . . . . ?
N1B Y1B N2B C37B -98.40(4) . . . . ?
Cl1B Y1B N2B C37B 78.52(3) . . . . ?
O1B Y1B N2B C38" 169.24(16) . . . . ?
O2B Y1B N2B C38" 14.68(16) . . . . ?
O3B Y1B N2B C38" 43.9(3) . . . . ?
N1B Y1B N2B C38" 93.08(16) . . . . ?
Cl1B Y1B N2B C38" -90.01(16) . . . . ?
O1B Y1B N2B C37" -62.0(3) . . . . ?
O2B Y1B N2B C37" 143.5(3) . . . . ?
O3B Y1B N2B C37" 172.7(4) . . . . ?
N1B Y1B N2B C37" -138.1(3) . . . . ?
Cl1B Y1B N2B C37" 38.8(3) . . . . ?
O1B Y1B N2B C38B -142.67(5) . . . . ?
O2B Y1B N2B C38B 62.77(6) . . . . ?
O3B Y1B N2B C38B 92.0(3) . . . . ?
N1B Y1B N2B C38B 141.18(6) . . . . ?
Cl1B Y1B N2B C38B -41.91(5) . . . . ?
O1B Y1B N2B C36" 44.70(5) . . . . ?
O2B Y1B N2B C36" -109.86(5) . . . . ?
O3B Y1B N2B C36" -80.6(3) . . . . ?
N1B Y1B N2B C36" -31.45(6) . . . . ?
Cl1B Y1B N2B C36" 145.46(5) . . . . ?
O1B Y1B N2B C36B 98.31(5) . . . . ?
O2B Y1B N2B C36B -56.25(5) . . . . ?
O3B Y1B N2B C36B -27.0(3) . . . . ?
N1B Y1B N2B C36B 22.16(6) . . . . ?
Cl1B Y1B N2B C36B -160.93(5) . . . . ?
O1B Y1B O2B C19B -70.26(15) . . . . ?
O3B Y1B O2B C19B -139.10(11) . . . . ?
N1B Y1B O2B C19B -31.54(10) . . . . ?
N2B Y1B O2B C19B 38.35(10) . . . . ?
Cl1B Y1B O2B C19B 128.57(10) . . . . ?
C1B C2B C3B C4B 39.17(17) . . . . ?
C2B C1B O3B C4B -3.47(14) . . . . ?
C2B C1B O3B Y1B 140.06(10) . . . . ?
O1B Y1B O3B C1B 34.86(9) . . . . ?
O2B Y1B O3B C1B -170.02(9) . . . . ?
N1B Y1B O3B C1B 112.63(9) . . . . ?
N2B Y1B O3B C1B 160.5(2) . . . . ?
Cl1B Y1B O3B C1B -65.65(9) . . . . ?
O1B Y1B O3B C4B 173.40(9) . . . . ?
O2B Y1B O3B C4B -31.48(9) . . . . ?
N1B Y1B O3B C4B -108.83(9) . . . . ?
N2B Y1B O3B C4B -60.9(3) . . . . ?
Cl1B Y1B O3B C4B 72.88(9) . . . . ?
C1B O3B C4B C3B 28.70(15) . . . . ?
Y1B O3B C4B C3B -114.36(12) . . . . ?
C2B C3B C4B O3B -41.49(17) . . . . ?
C35B N1B C5B C6B -57.26(16) . . . . ?
C20B N1B C5B C6B -177.62(13) . . . . ?
Y1B N1B C5B C6B 67.03(14) . . . . ?
N1B C5B C6B C7B 112.15(15) . . . . ?
N1B C5B C6B C19B -67.5(2) . . . . ?
C19B C6B C7B C8B -1.7(2) . . . . ?
C5B C6B C7B C8B 178.63(14) . . . . ?
C6B C7B C8B C13B -2.8(2) . . . . ?
C6B C7B C8B C9B 177.56(14) . . . . ?
C13B C8B C9B C11B -126.34(16) . . . . ?
C7B C8B C9B C11B 53.3(2) . . . . ?
C13B C8B C9B C10B 113.71(16) . . . . ?
C7B C8B C9B C10B -66.65(16) . . . . ?
C13B C8B C9B C12B -6.1(2) . . . . ?
C7B C8B C9B C12B 173.51(14) . . . . ?
C7B C8B C13B C14B 2.0(2) . . . . ?
C9B C8B C13B C14B -178.33(14) . . . . ?
C8B C13B C14B C19B 3.2(2) . . . . ?
C8B C13B C14B C15B -174.87(14) . . . . ?
C13B C14B C15B C16B 4.2(2) . . . . ?
C19B C14B C15B C16B -173.78(14) . . . . ?
C13B C14B C15B C18B -116.32(15) . . . . ?
C19B C14B C15B C18B 65.69(18) . . . . ?
C13B C14B C15B C17B 122.60(15) . . . . ?
C19B C14B C15B C17B -55.39(18) . . . . ?
Y1B O2B C19B C6B 44.62(18) . . . . ?
Y1B O2B C19B C14B -134.96(13) . . . . ?
C7B C6B C19B O2B -172.51(14) . . . . ?
C5B C6B C19B O2B 7.1(2) . . . . ?
C7B C6B C19B C14B 7.1(2) . . . . ?
C5B C6B C19B C14B -173.27(14) . . . . ?
C13B C14B C19B O2B 171.97(14) . . . . ?
C15B C14B C19B O2B -10.0(2) . . . . ?
C13B C14B C19B C6B -7.6(2) . . . . ?
C15B C14B C19B C6B 170.46(14) . . . . ?
C35B N1B C20B C21B 55.43(15) . . . . ?
C5B N1B C20B C21B 175.48(13) . . . . ?
Y1B N1B C20B C21B -68.90(14) . . . . ?
N1B C20B C21B C22B -117.10(14) . . . . ?
N1B C20B C21B C34B 65.62(19) . . . . ?
C34B C21B C22B C23B 0.2(2) . . . . ?
C20B C21B C22B C23B -177.04(13) . . . . ?
C21B C22B C23B C28B 2.2(2) . . . . ?
C21B C22B C23B C24B -178.84(14) . . . . ?
C22B C23B C24B C27B -6.6(2) . . . . ?
C28B C23B C24B C27B 172.31(13) . . . . ?
C22B C23B C24B C26B 114.15(15) . . . . ?
C28B C23B C24B C26B -66.94(17) . . . . ?
C22B C23B C24B C25B -126.48(14) . . . . ?
C28B C23B C24B C25B 52.44(17) . . . . ?
C22B C23B C28B C29B -1.1(2) . . . . ?
C24B C23B C28B C29B 179.94(14) . . . . ?
C23B C28B C29B C34B -2.3(2) . . . . ?
C23B C28B C29B C30B 175.66(14) . . . . ?
C28B C29B C30B C33B 119.96(16) . . . . ?
C34B C29B C30B C33B -62.11(19) . . . . ?
C28B C29B C30B C32B -0.6(2) . . . . ?
C34B C29B C30B C32B 177.36(13) . . . . ?
C28B C29B C30B C31B -118.83(16) . . . . ?
C34B C29B C30B C31B 59.10(17) . . . . ?
Y1B O1B C34B C21B -39.1(2) . . . . ?
Y1B O1B C34B C29B 140.11(12) . . . . ?
C22B C21B C34B O1B 175.54(13) . . . . ?
C20B C21B C34B O1B -7.2(2) . . . . ?
C22B C21B C34B C29B -3.7(2) . . . . ?
C20B C21B C34B C29B 173.57(13) . . . . ?
C28B C29B C34B O1B -174.56(13) . . . . ?
C30B C29B C34B O1B 7.4(2) . . . . ?
C28B C29B C34B C21B 4.6(2) . . . . ?
C30B C29B C34B C21B -173.39(13) . . . . ?
C5B N1B C35B C36B 90.33(11) . . . . ?
C20B N1B C35B C36B -152.06(10) . . . . ?
Y1B N1B C35B C36B -30.95(13) . . . . ?
C5B N1B C35B C36" 144.33(11) . . . . ?
C20B N1B C35B C36" -98.06(11) . . . . ?
Y1B N1B C35B C36" 23.05(14) . . . . ?
C37B N2B C36B C35B 71.30(14) . . . . ?
C38" N2B C36B C35B -161.3(3) . . . . ?
C37" N2B C36B C35B 102.8(2) . . . . ?
C38B N2B C36B C35B -169.90(13) . . . . ?
C36" N2B C36B C35B 44.87(14) . . . . ?
Y1B N2B C36B C35B -47.94(13) . . . . ?
N1B C35B C36B N2B 54.45(16) . . . . ?
C36" C35B C36B N2B -44.47(12) . . . . ?
C37B N2B C36" C35B 162.87(17) . . . . ?
C38" N2B C36" C35B -70.2(3) . . . . ?
C37" N2B C36" C35B 170.0(2) . . . . ?
C38B N2B C36" C35B -109.93(17) . . . . ?
C36B N2B C36" C35B -44.70(12) . . . . ?
Y1B N2B C36" C35B 58.63(13) . . . . ?
N1B C35B C36" N2B -57.59(17) . . . . ?
C36B C35B C36" N2B 44.42(11) . . . . ?
