#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:50:40 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/94/7039434.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_7039434
loop_
_publ_author_name
'Duan, Yu-Lai'
'He, Jia-Xuan'
'Wang, Wei'
'Zhou, Jing-Jing'
'Huang, Yong'
'Yang, Ying'
_publ_section_title
;
 Synthesis and characterization of dinuclear rare-earth complexes
 supported by amine-bridged bis(phenolate) ligands and their catalytic
 activity for the ring-opening polymerization of l-lactide.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10807
_journal_page_last               10820
_journal_paper_doi               10.1039/c6dt01486k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C80 H104 N2 O12 Sm2, C5 Cl2, 2(C Cl2), C H2 Cl2'
_chemical_formula_sum            'C88 H106 Cl8 N2 O12 Sm2'
_chemical_formula_weight         1968.05
_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
_audit_update_record
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.544(3)
_cell_angle_beta                 105.338(3)
_cell_angle_gamma                119.336(4)
_cell_formula_units_Z            1
_cell_length_a                   14.5079(6)
_cell_length_b                   14.6548(5)
_cell_length_c                   14.7086(5)
_cell_measurement_reflns_used    4501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2386
_cell_measurement_theta_min      3.4122
_cell_volume                     2560.0(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18155
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98043
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9507
_refine_ls_number_restraints     1111
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0569
_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)+(0.0200P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                7825
_reflns_number_total             9507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01486k1.cif
_cod_data_source_block           hy107
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039431--7039442.cif.
;
_cod_original_cell_volume        2560.03(16)
_cod_database_code               7039434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.41295(3) 0.10360(2) 0.57073(2) 0.02656(10) Uani 1 1 d . . .
O1 O 0.3479(3) 0.1247(3) 0.6846(3) 0.0307(9) Uani 1 1 d . . .
O2 O 0.5575(3) 0.2665(3) 0.5952(3) 0.0318(9) Uani 1 1 d . . .
O3 O 0.4555(3) -0.0341(3) 0.5761(3) 0.0308(9) Uani 1 1 d . . .
O4 O 0.6014(4) -0.0538(3) 0.5942(3) 0.0338(10) Uani 1 1 d . . .
O5 O 0.2265(4) -0.0764(3) 0.5222(3) 0.0456(12) Uani 1 1 d . . .
O6 O 0.2805(4) 0.1486(4) 0.4674(3) 0.0542(13) Uani 1 1 d . . .
N1 N 0.5628(4) 0.1306(3) 0.7313(3) 0.0251(10) Uani 1 1 d . . .
C1 C 0.3774(5) 0.1523(5) 0.7806(4) 0.0341(12) Uani 1 1 d U . .
C2 C 0.3413(6) 0.2105(5) 0.8269(4) 0.0379(13) Uani 1 1 d U . .
C3 C 0.3783(6) 0.2353(5) 0.9276(5) 0.0409(13) Uani 1 1 d U . .
H3A H 0.3537 0.2723 0.9580 0.049 Uiso 1 1 calc R . .
C4 C 0.4498(6) 0.2082(5) 0.9856(4) 0.0371(13) Uani 1 1 d U . .
C5 C 0.4867(5) 0.1546(5) 0.9396(4) 0.0354(12) Uani 1 1 d U . .
H5A H 0.5362 0.1372 0.9764 0.042 Uiso 1 1 calc R . .
C6 C 0.4511(5) 0.1259(5) 0.8389(4) 0.0302(11) Uani 1 1 d U . .
C7 C 0.4957(5) 0.0699(4) 0.7921(4) 0.0296(12) Uani 1 1 d U . .
H7A H 0.4328 0.0010 0.7517 0.036 Uiso 1 1 calc R . .
H7B H 0.5425 0.0559 0.8424 0.036 Uiso 1 1 calc R . .
C8 C 0.6428(5) 0.2456(4) 0.7833(4) 0.0285(11) Uani 1 1 d U . .
H8A H 0.6906 0.2484 0.8450 0.034 Uiso 1 1 calc R . .
H8B H 0.5999 0.2755 0.7969 0.034 Uiso 1 1 calc R . .
C9 C 0.7161(5) 0.3154(4) 0.7308(4) 0.0282(11) Uani 1 1 d U . .
C10 C 0.8326(5) 0.3753(5) 0.7782(5) 0.0360(12) Uani 1 1 d U . .
H10A H 0.8626 0.3650 0.8380 0.043 Uiso 1 1 calc R . .
C11 C 0.9040(5) 0.4497(5) 0.7374(5) 0.0396(13) Uani 1 1 d U . .
C12 C 0.8544(6) 0.4620(5) 0.6486(5) 0.0395(13) Uani 1 1 d U . .
H12A H 0.9012 0.5131 0.6214 0.047 Uiso 1 1 calc R . .
C13 C 0.7398(5) 0.4036(5) 0.5971(4) 0.0334(12) Uani 1 1 d U . .
C14 C 0.6681(5) 0.3268(4) 0.6390(4) 0.0290(11) Uani 1 1 d U . .
C15 C 0.6238(5) 0.0821(4) 0.7082(4) 0.0305(12) Uani 1 1 d U . .
H15A H 0.6479 0.0561 0.7633 0.037 Uiso 1 1 calc R . .
H15B H 0.6906 0.1370 0.6977 0.037 Uiso 1 1 calc R . .
C16 C 0.5546(5) -0.0096(4) 0.6200(4) 0.0274(12) Uani 1 1 d U . .
C17 C 0.2658(6) 0.2456(6) 0.7668(5) 0.0489(15) Uani 1 1 d U . .
C18 C 0.3241(8) 0.3190(7) 0.7064(6) 0.070(2) Uani 1 1 d U . .
H18A H 0.3937 0.3806 0.7481 0.104 Uiso 1 1 calc R . .
H18B H 0.2768 0.3419 0.6704 0.104 Uiso 1 1 calc R . .
H18C H 0.3390 0.2810 0.6624 0.104 Uiso 1 1 calc R . .
C19 C 0.1543(7) 0.1464(7) 0.7044(6) 0.071(2) Uani 1 1 d U . .
H19A H 0.1677 0.1043 0.6631 0.106 Uiso 1 1 calc R . .
H19B H 0.1073 0.1681 0.6655 0.106 Uiso 1 1 calc R . .
H19C H 0.1175 0.1042 0.7454 0.106 Uiso 1 1 calc R . .
C20 C 0.2414(8) 0.3110(7) 0.8313(6) 0.077(2) Uani 1 1 d U . .
H20A H 0.3107 0.3746 0.8706 0.115 Uiso 1 1 calc R . .
H20B H 0.2050 0.2685 0.8722 0.115 Uiso 1 1 calc R . .
H20C H 0.1932 0.3309 0.7915 0.115 Uiso 1 1 calc R . .
C21 C 0.4896(6) 0.2425(5) 1.0963(5) 0.0436(15) Uani 1 1 d U . .
C22 C 0.3902(8) 0.1978(7) 1.1309(6) 0.080(3) Uani 1 1 d U . .
H22A H 0.3415 0.2220 1.1008 0.120 Uiso 1 1 calc R . .
H22B H 0.4160 0.2221 1.1999 0.120 Uiso 1 1 calc R . .
H22C H 0.3498 0.1207 1.1140 0.120 Uiso 1 1 calc R . .
C23 C 0.5596(7) 0.3639(6) 1.1275(5) 0.063(2) Uani 1 1 d U . .
H23A H 0.5153 0.3929 1.0986 0.095 Uiso 1 1 calc R . .
H23B H 0.6240 0.3903 1.1070 0.095 Uiso 1 1 calc R . .
H23C H 0.5841 0.3854 1.1967 0.095 Uiso 1 1 calc R . .
C24 C 0.5653(8) 0.2020(6) 1.1459(5) 0.066(2) Uani 1 1 d U . .
H24A H 0.5882 0.2246 1.2149 0.099 Uiso 1 1 calc R . .
H24B H 0.6305 0.2312 1.1264 0.099 Uiso 1 1 calc R . .
H24C H 0.5245 0.1250 1.1274 0.099 Uiso 1 1 calc R . .
C25 C 1.0314(7) 0.5174(6) 0.7917(6) 0.0628(17) Uani 1 1 d U . .
C26 C 1.0733(9) 0.4415(8) 0.8093(8) 0.095(2) Uani 1 1 d U . .
H26A H 1.0588 0.4003 0.7484 0.143 Uiso 1 1 calc R B .
H26B H 1.0351 0.3939 0.8465 0.143 Uiso 1 1 calc R . .
H26C H 1.1527 0.4822 0.8443 0.143 Uiso 1 1 calc R . .
C27 C 1.0941(8) 0.5920(9) 0.7372(8) 0.112(4) Uani 1 1 d U . .
H27A H 1.0810 0.5518 0.6763 0.169 Uiso 1 1 calc R B .
H27B H 1.1730 0.6313 0.7740 0.169 Uiso 1 1 calc R . .
H27C H 1.0691 0.6413 0.7260 0.169 Uiso 1 1 calc R . .
C28 C 1.0569(8) 0.5826(8) 0.8877(7) 0.093(3) Uani 1 1 d U . .
H28A H 1.1367 0.6241 0.9206 0.140 Uiso 1 1 calc R B .
H28B H 1.0212 0.5353 0.9262 0.140 Uiso 1 1 calc R . .
H28C H 1.0292 0.6300 0.8776 0.140 Uiso 1 1 calc R . .
C29 C 0.6911(6) 0.4236(5) 0.4994(5) 0.0430(15) Uani 1 1 d U . .
C30 C 0.6119(6) 0.4616(6) 0.5080(5) 0.0555(19) Uani 1 1 d U . .
H30A H 0.5532 0.4086 0.5276 0.083 Uiso 1 1 calc R B .
H30B H 0.5796 0.4718 0.4465 0.083 Uiso 1 1 calc R . .
H30C H 0.6533 0.5284 0.5554 0.083 Uiso 1 1 calc R . .
C31 C 0.6280(7) 0.3213(6) 0.4199(5) 0.057(2) Uani 1 1 d U . .
H31A H 0.5692 0.2649 0.4370 0.086 Uiso 1 1 calc R B .
H31B H 0.6792 0.3001 0.4126 0.086 Uiso 1 1 calc R . .
H31C H 0.5959 0.3344 0.3600 0.086 Uiso 1 1 calc R . .
C32 C 0.7840(7) 0.5116(6) 0.4681(6) 0.062(2) Uani 1 1 d U . .
H32A H 0.8353 0.4901 0.4621 0.093 Uiso 1 1 calc R B .
H32B H 0.8239 0.5779 0.5159 0.093 Uiso 1 1 calc R . .
H32C H 0.7504 0.5215 0.4069 0.093 Uiso 1 1 calc R . .
C33 C 0.1899(8) -0.1703(7) 0.4506(7) 0.079(2) Uani 1 1 d U B .
H33A H 0.2315 -0.1764 0.4147 0.095 Uiso 1 1 calc R A 1
C34 C 0.1143(18) -0.2634(15) 0.5022(18) 0.080(4) Uani 0.50 1 d PU B 2
H34A H 0.0611 -0.3316 0.4559 0.096 Uiso 0.50 1 calc PR B 2
H34B H 0.1617 -0.2734 0.5557 0.096 Uiso 0.50 1 calc PR B 2
C34' C 0.0782(17) -0.2528(15) 0.4442(15) 0.077(4) Uani 0.50 1 d PU B 1
H34C H 0.0594 -0.3243 0.4171 0.093 Uiso 0.50 1 calc PR B 1
H34D H 0.0210 -0.2395 0.4088 0.093 Uiso 0.50 1 calc PR B 1
C35 C 0.0564(17) -0.2161(15) 0.5363(17) 0.075(4) Uani 0.50 1 d PU B 2
H35A H -0.0082 -0.2281 0.4841 0.091 Uiso 0.50 1 calc PR B 2
H35B H 0.0324 -0.2455 0.5888 0.091 Uiso 0.50 1 calc PR B 2
C35' C 0.1017(18) -0.2316(17) 0.5575(18) 0.082(4) Uani 0.50 1 d PU B 1
H35D H 0.0654 -0.2817 0.5911 0.098 Uiso 0.50 1 calc PR B 1
C36 C 0.1435(17) -0.1027(15) 0.5691(16) 0.075(3) Uani 0.50 1 d PU B 2
H36A H 0.1098 -0.0598 0.5546 0.090 Uiso 0.50 1 calc PR B 2
H36B H 0.1796 -0.0855 0.6387 0.090 Uiso 0.50 1 calc PR B 2
C36' C 0.1844(17) -0.1270(15) 0.5962(16) 0.078(4) Uani 0.50 1 d PU B 1
H36C H 0.2104 -0.0926 0.6608 0.093 Uiso 0.50 1 calc PR B 1
C37 C 0.291(3) 0.242(3) 0.456(3) 0.087(4) Uani 0.30 1 d PU B 1
C37' C 0.3140(13) 0.2188(12) 0.3962(11) 0.086(3) Uani 0.70 1 d PU B 1
C38 C 0.2024(19) 0.1426(18) 0.3043(16) 0.095(4) Uani 0.50 1 d PU B 1
C38' C 0.2090(19) 0.2194(17) 0.3485(15) 0.087(3) Uani 0.50 1 d PU B 1
C39 C 0.1266(11) 0.1560(11) 0.3931(9) 0.116(3) Uani 1 1 d U B 1
C40' C 0.1635(19) 0.0957(17) 0.4577(16) 0.088(3) Uani 0.50 1 d PU B 1
C40 C 0.166(2) 0.0599(18) 0.3746(17) 0.101(3) Uani 0.50 1 d PU B 1
C41 C 0.2106(7) -0.0500(7) 0.8954(6) 0.078(2) Uani 1 1 d U . .
C47 C 0.002(2) -0.1795(19) 1.0536(17) 0.108(7) Uani 0.50 1 d PU . .
H47A H -0.0537 -0.2554 1.0407 0.130 Uiso 0.50 1 calc PR . .
H47B H 0.0439 -0.1708 1.0094 0.130 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.0797(2) -0.1322(2) 0.8127(2) 0.1093(10) Uani 1 1 d . C .
Cl2 Cl 0.2545(4) -0.1095(3) 0.9803(3) 0.0926(13) Uani 0.80 1 d P C 1
Cl2' Cl 0.269(2) -0.1182(15) 0.905(3) 0.205(15) Uani 0.20 1 d P C 1
Cl5 Cl 0.0847(6) -0.1443(8) 1.1584(6) 0.166(4) Uani 0.50 1 d P . .
Cl6 Cl -0.0619(12) -0.1135(11) 1.0304(11) 0.262(7) Uani 0.50 1 d P . .
C43 C 0.361(3) 0.505(4) 1.106(3) 0.090(5) Uani 0.50 1 d PU D 1
C48 C 0.356(2) 0.4864(18) 1.2045(15) 0.086(4) Uani 0.50 1 d PU D 1
Cl3 Cl 0.317(2) 0.3843(13) 1.2136(11) 0.350(13) Uani 0.50 1 d P D 1
C45 C 0.251(2) 0.431(2) 1.1802(15) 0.088(4) Uani 0.50 1 d PU D 1
Cl4 Cl 0.3163(14) 0.5068(10) 1.0801(7) 0.176(7) Uani 0.50 1 d P D 1
C42 C 0.201(2) 0.417(2) 1.0755(16) 0.096(4) Uani 0.50 1 d PU D 1
C44 C 0.184(2) 0.336(2) 1.1156(18) 0.102(5) Uani 0.50 1 d PU D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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'
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
O2 Sm1 O1 101.27(15) . .
O2 Sm1 O3 115.06(14) . .
O1 Sm1 O3 114.15(14) . .
O2 Sm1 O4 93.46(14) . 2_656
O1 Sm1 O4 154.29(14) . 2_656
O3 Sm1 O4 77.26(13) . 2_656
O2 Sm1 O6 92.04(16) . .
O1 Sm1 O6 84.76(15) . .
O3 Sm1 O6 141.17(14) . .
O4 Sm1 O6 73.68(14) 2_656 .
O2 Sm1 O5 170.56(15) . .
O1 Sm1 O5 79.35(14) . .
O3 Sm1 O5 72.64(14) . .
O4 Sm1 O5 82.74(14) 2_656 .
O6 Sm1 O5 78.60(17) . .
O2 Sm1 N1 74.48(14) . .
O1 Sm1 N1 75.68(14) . .
O3 Sm1 N1 65.00(13) . .
O4 Sm1 N1 129.05(14) 2_656 .
O6 Sm1 N1 153.26(15) . .
O5 Sm1 N1 114.60(15) . .
C1 O1 Sm1 141.5(4) . .
C14 O2 Sm1 142.0(3) . .
C16 O3 Sm1 119.3(3) . .
C16 O4 Sm1 125.0(3) . 2_656
C36 O5 C33 108.8(9) . .
C36 O5 C36' 34.5(10) . .
C33 O5 C36' 100.4(9) . .
C36 O5 Sm1 124.2(8) . .
C33 O5 Sm1 126.8(4) . .
C36' O5 Sm1 120.2(8) . .
C37 O6 C40' 94.7(19) . .
C37 O6 C37' 45.6(16) . .
C40' O6 C37' 115.1(11) . .
C37 O6 C40 103.3(17) . .
C40' O6 C40 49.7(11) . .
C37' O6 C40 86.5(10) . .
C37 O6 Sm1 132.0(16) . .
C40' O6 Sm1 123.0(9) . .
C37' O6 Sm1 120.8(6) . .
C40 O6 Sm1 123.2(8) . .
C15 N1 C8 110.4(4) . .
C15 N1 C7 110.3(4) . .
C8 N1 C7 109.9(4) . .
C15 N1 Sm1 108.0(3) . .
C8 N1 Sm1 113.4(3) . .
C7 N1 Sm1 104.5(3) . .
O1 C1 C6 118.5(5) . .
O1 C1 C2 123.0(5) . .
C6 C1 C2 118.4(5) . .
C3 C2 C1 117.8(6) . .
C3 C2 C17 121.8(6) . .
C1 C2 C17 120.4(6) . .
C2 C3 C4 124.1(6) . .
C2 C3 H3A 118.0 . .
C4 C3 H3A 118.0 . .
C5 C4 C3 117.4(6) . .
C5 C4 C21 122.1(6) . .
C3 C4 C21 120.4(6) . .
C4 C5 C6 121.2(6) . .
C4 C5 H5A 119.4 . .
C6 C5 H5A 119.4 . .
C5 C6 C1 121.1(5) . .
C5 C6 C7 119.3(5) . .
C1 C6 C7 119.6(5) . .
C6 C7 N1 115.0(4) . .
C6 C7 H7A 108.5 . .
N1 C7 H7A 108.5 . .
C6 C7 H7B 108.5 . .
N1 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
N1 C8 C9 115.5(4) . .
N1 C8 H8A 108.4 . .
C9 C8 H8A 108.4 . .
N1 C8 H8B 108.4 . .
C9 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
C10 C9 C14 120.9(6) . .
C10 C9 C8 118.5(5) . .
C14 C9 C8 120.4(5) . .
C11 C10 C9 121.2(6) . .
C11 C10 H10A 119.4 . .
C9 C10 H10A 119.4 . .
C12 C11 C10 116.8(6) . .
C12 C11 C25 122.6(6) . .
C10 C11 C25 120.6(6) . .
C11 C12 C13 124.8(6) . .
C11 C12 H12A 117.6 . .
C13 C12 H12A 117.6 . .
C12 C13 C14 117.7(6) . .
C12 C13 C29 121.6(6) . .
C14 C13 C29 120.7(6) . .
O2 C14 C9 119.2(5) . .
O2 C14 C13 122.3(5) . .
C9 C14 C13 118.6(6) . .
N1 C15 C16 113.1(5) . .
N1 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
N1 C15 H15B 108.9 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
O4 C16 O3 124.8(5) . .
O4 C16 C15 117.1(5) . .
O3 C16 C15 118.1(5) . .
C18 C17 C19 111.9(7) . .
C18 C17 C20 105.8(7) . .
C19 C17 C20 108.1(7) . .
C18 C17 C2 110.3(6) . .
C19 C17 C2 109.2(6) . .
C20 C17 C2 111.6(6) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C23 111.0(6) . .
C22 C21 C4 110.3(6) . .
C23 C21 C4 109.4(6) . .
C22 C21 C24 107.9(7) . .
C23 C21 C24 106.5(6) . .
C4 C21 C24 111.8(6) . .
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 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C28 108.0(8) . .
C27 C25 C26 108.4(9) . .
C28 C25 C26 108.6(8) . .
C27 C25 C11 113.1(7) . .
C28 C25 C11 110.7(7) . .
C26 C25 C11 108.1(7) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C31 C29 C30 110.0(6) . .
C31 C29 C13 110.6(5) . .
C30 C29 C13 109.4(5) . .
C31 C29 C32 107.4(6) . .
C30 C29 C32 107.4(6) . .
C13 C29 C32 112.0(6) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34' C33 O5 108.5(10) . .
C34' C33 C34 34.5(10) . .
O5 C33 C34 98.2(9) . .
C34' C33 H33A 125.7 . .
O5 C33 H33A 125.7 . .
C34 C33 H33A 125.7 . .
C35 C34 C33 101.6(15) . .
C35 C34 H34A 111.4 . .
C33 C34 H34A 111.4 . .
C35 C34 H34B 111.4 . .
C33 C34 H34B 111.4 . .
H34A C34 H34B 109.3 . .
C33 C34' C35' 95.3(14) . .
C33 C34' H34C 112.7 . .
C35' C34' H34C 112.7 . .
C33 C34' H34D 112.7 . .
C35' C34' H34D 112.7 . .
H34C C34' H34D 110.2 . .
C36 C35 C34 102.3(16) . .
C36 C35 H35A 111.3 . .
C34 C35 H35A 111.3 . .
C36 C35 H35B 111.3 . .
C34 C35 H35B 111.3 . .
H35A C35 H35B 109.2 . .
C36' C35' C34' 107.5(18) . .
C36' C35' H35D 126.3 . .
C34' C35' H35D 126.3 . .
O5 C36 C35 110.7(14) . .
O5 C36 H36A 109.5 . .
C35 C36 H36A 109.5 . .
O5 C36 H36B 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
C35' C36' O5 110.4(18) . .
C35' C36' H36C 124.8 . .
O5 C36' H36C 124.8 . .
C37' C37 O6 76(2) . .
C37' C37 C38' 64(2) . .
O6 C37 C38' 106(2) . .
C37' C37 C39 98(3) . .
O6 C37 C39 84.8(19) . .
C38' C37 C39 46.9(13) . .
C37' C37 C40' 101(3) . .
O6 C37 C40' 44.8(13) . .
C38' C37 C40' 84.1(19) . .
C39 C37 C40' 44.2(10) . .
C37 C37' C38' 74(2) . .
C37 C37' O6 58.1(19) . .
C38' C37' O6 102.1(13) . .
C37 C37' C38 109(2) . .
C38' C37' C38 45.7(11) . .
O6 C37' C38 97.1(12) . .
C38' C38 C37' 62.7(15) . .
C38' C38 C40 100(2) . .
C37' C38 C40 85.1(14) . .
C38' C38 C39 47.4(14) . .
C37' C38 C39 83.2(12) . .
C40 C38 C39 58.9(12) . .
C38 C38' C39 94.9(19) . .
C38 C38' C37' 71.6(16) . .
C39 C38' C37' 107.7(14) . .
C38 C38' C37 104(2) . .
C39 C38' C37 79.6(18) . .
C37' C38' C37 41.9(14) . .
C38' C39 C40' 112.2(14) . .
C38' C39 C40 84.1(13) . .
C40' C39 C40 46.1(11) . .
C38' C39 C37 53.5(14) . .
C40' C39 C37 70.4(14) . .
C40 C39 C37 77.5(13) . .
C38' C39 C38 37.7(10) . .
C40' C39 C38 92.0(12) . .
C40 C39 C38 50.7(10) . .
C37 C39 C38 69.3(14) . .
C40 C40' O6 74.1(16) . .
C40 C40' C39 78.6(16) . .
O6 C40' C39 100.8(14) . .
C40 C40' C37 86.4(19) . .
O6 C40' C37 40.5(11) . .
C39 C40' C37 65.4(13) . .
C40' C40 C38 118(2) . .
C40' C40 O6 56.2(13) . .
C38 C40 O6 90.9(14) . .
C40' C40 C39 55.3(13) . .
C38 C40 C39 70.4(13) . .
O6 C40 C39 81.9(11) . .
Cl2' C41 Cl1 105.7(11) . .
Cl2' C41 Cl2 41.5(14) . .
Cl1 C41 Cl2 115.2(5) . .
Cl5 C47 Cl6 114.8(16) . .
Cl5 C47 H47A 108.6 . .
Cl6 C47 H47A 108.6 . .
Cl5 C47 H47B 108.6 . .
Cl6 C47 H47B 108.6 . .
H47A C47 H47B 107.5 . .
Cl2' Cl2 C41 62.7(13) . .
Cl2 Cl2' C41 75.8(15) . .
Cl4 C43 C48 111(6) . .
Cl4 C43 C42 45(4) . .
C48 C43 C42 80(2) . .
C45 C48 Cl3 67.0(18) . .
C45 C48 C43 97(2) . .
Cl3 C48 C43 115(2) . .
C45 C48 Cl4 79.9(17) . .
Cl3 C48 Cl4 116.9(16) . .
C43 C48 Cl4 19.7(16) . .
C48 Cl3 C45 53.4(13) . .
C48 Cl3 C44 91.5(16) . .
C45 Cl3 C44 46.4(14) . .
C48 C45 C44 125(2) . .
C48 C45 Cl3 59.6(15) . .
C44 C45 Cl3 82.8(17) . .
C48 C45 C42 109(2) . .
C44 C45 C42 54.8(16) . .
Cl3 C45 C42 119.5(17) . .
C48 C45 Cl4 63.1(15) . .
C44 C45 Cl4 92.0(16) . .
Cl3 C45 Cl4 102.4(14) . .
C42 C45 Cl4 47.7(13) . .
C43 Cl4 C42 117(5) . .
C43 Cl4 C48 49(4) . .
C42 Cl4 C48 82.0(12) . .
C43 Cl4 C45 82(5) . .
C42 Cl4 C45 45.8(11) . .
C48 Cl4 C45 37.0(9) . .
C44 C42 C45 57.5(16) . .
C44 C42 Cl4 124(2) . .
C45 C42 Cl4 86.5(17) . .
C44 C42 C43 106(2) . .
C45 C42 C43 73.7(19) . .
Cl4 C42 C43 18.1(12) . .
C42 C44 C45 67.7(19) . .
C42 C44 Cl3 105(2) . .
C45 C44 Cl3 50.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.194(4) .
Sm1 O1 2.203(4) .
Sm1 O3 2.382(4) .
Sm1 O4 2.414(4) 2_656
Sm1 O6 2.502(4) .
Sm1 O5 2.557(4) .
Sm1 N1 2.605(4) .
O1 C1 1.334(7) .
O2 C14 1.328(7) .
O3 C16 1.260(7) .
O4 C16 1.249(7) .
O4 Sm1 2.414(4) 2_656
O5 C36 1.446(19) .
O5 C33 1.447(9) .
O5 C36' 1.45(2) .
O6 C37 1.33(3) .
O6 C40' 1.44(2) .
O6 C37' 1.518(15) .
O6 C40 1.66(2) .
N1 C15 1.465(7) .
N1 C8 1.493(7) .
N1 C7 1.500(7) .
C1 C6 1.410(8) .
C1 C2 1.422(8) .
C2 C3 1.391(8) .
C2 C17 1.530(9) .
C3 C4 1.393(9) .
C3 H3A 0.9300 .
C4 C5 1.379(8) .
C4 C21 1.535(8) .
C5 C6 1.394(8) .
C5 H5A 0.9300 .
C6 C7 1.500(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.496(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.401(8) .
C9 C14 1.408(8) .
C10 C11 1.387(9) .
C10 H10A 0.9300 .
C11 C12 1.385(9) .
C11 C25 1.536(10) .
C12 C13 1.389(9) .
C12 H12A 0.9300 .
C13 C14 1.417(8) .
C13 C29 1.537(9) .
C15 C16 1.507(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.512(11) .
C17 C19 1.523(10) .
C17 C20 1.529(10) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.506(10) .
C21 C23 1.512(9) .
C21 C24 1.536(10) .
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 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.478(12) .
C25 C28 1.500(12) .
C25 C26 1.514(12) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C31 1.526(9) .
C29 C30 1.531(10) .
C29 C32 1.546(9) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34' 1.444(19) .
C33 C34 1.66(2) .
C33 H33A 0.9300 .
C34 C35 1.48(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34' C35' 1.59(3) .
C34' H34C 0.9700 .
C34' H34D 0.9700 .
C35 C36 1.45(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35' C36' 1.36(3) .
C35' H35D 0.9300 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36' H36C 0.9300 .
C37 C37' 1.12(4) .
C37 C38' 1.61(4) .
C37 C39 1.96(4) .
C37 C40' 2.04(4) .
C37' C38' 1.50(2) .
C37' C38 1.61(2) .
C38 C38' 1.21(3) .
C38 C40 1.62(3) .
C38 C39 1.97(3) .
C38' C39 1.46(2) .
C39 C40' 1.51(2) .
C39 C40 1.79(3) .
C40' C40 1.32(3) .
C41 Cl2' 1.58(3) .
C41 Cl1 1.701(8) .
C41 Cl2 1.727(10) .
C47 Cl5 1.55(2) .
C47 Cl6 1.64(2) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
Cl2 Cl2' 1.18(4) .
C43 Cl4 0.67(4) .
C43 C48 1.51(4) .
C43 C42 1.92(5) .
C48 C45 1.25(3) .
C48 Cl3 1.35(2) .
C48 Cl4 1.86(2) .
Cl3 C45 1.44(3) .
Cl3 C44 1.84(3) .
C45 C44 1.34(3) .
C45 C42 1.47(3) .
C45 Cl4 2.05(3) .
Cl4 C42 1.52(3) .
C42 C44 1.30(3) .
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
O2 Sm1 O1 C1 -61.1(6) .
O3 Sm1 O1 C1 63.1(6) .
O4 Sm1 O1 C1 175.1(5) 2_656
O6 Sm1 O1 C1 -152.1(6) .
O5 Sm1 O1 C1 128.5(6) .
N1 Sm1 O1 C1 9.5(6) .
O1 Sm1 O2 C14 96.5(6) .
O3 Sm1 O2 C14 -27.1(6) .
O4 Sm1 O2 C14 -104.7(6) 2_656
O6 Sm1 O2 C14 -178.4(6) .
O5 Sm1 O2 C14 -170.6(8) .
N1 Sm1 O2 C14 25.0(6) .
O2 Sm1 O3 C16 21.6(4) .
O1 Sm1 O3 C16 -94.9(4) .
O4 Sm1 O3 C16 109.5(4) 2_656
O6 Sm1 O3 C16 151.7(4) .
O5 Sm1 O3 C16 -164.2(4) .
N1 Sm1 O3 C16 -35.4(4) .
O2 Sm1 O5 C36 -89.3(15) .
O1 Sm1 O5 C36 5.4(12) .
O3 Sm1 O5 C36 125.1(12) .
O4 Sm1 O5 C36 -156.1(12) 2_656
O6 Sm1 O5 C36 -81.3(12) .
N1 Sm1 O5 C36 74.1(12) .
O2 Sm1 O5 C33 95.8(11) .
O1 Sm1 O5 C33 -169.5(6) .
O3 Sm1 O5 C33 -49.8(6) .
O4 Sm1 O5 C33 29.1(6) 2_656
O6 Sm1 O5 C33 103.8(6) .
N1 Sm1 O5 C33 -100.8(6) .
O2 Sm1 O5 C36' -130.0(13) .
O1 Sm1 O5 C36' -35.3(10) .
O3 Sm1 O5 C36' 84.3(10) .
O4 Sm1 O5 C36' 163.2(10) 2_656
O6 Sm1 O5 C36' -122.1(10) .
N1 Sm1 O5 C36' 33.4(10) .
O2 Sm1 O6 C37 -16(2) .
O1 Sm1 O6 C37 85(2) .
O3 Sm1 O6 C37 -152(2) .
O4 Sm1 O6 C37 -109(2) 2_656
O5 Sm1 O6 C37 165(2) .
N1 Sm1 O6 C37 42(2) .
O2 Sm1 O6 C40' -152.2(11) .
O1 Sm1 O6 C40' -51.1(11) .
O3 Sm1 O6 C40' 71.7(11) .
O4 Sm1 O6 C40' 114.8(11) 2_656
O5 Sm1 O6 C40' 29.1(11) .
N1 Sm1 O6 C40' -93.9(11) .
O2 Sm1 O6 C37' 39.7(8) .
O1 Sm1 O6 C37' 140.8(8) .
O3 Sm1 O6 C37' -96.4(8) .
O4 Sm1 O6 C37' -53.3(8) 2_656
O5 Sm1 O6 C37' -139.0(8) .
N1 Sm1 O6 C37' 98.1(8) .
O2 Sm1 O6 C40 147.6(11) .
O1 Sm1 O6 C40 -111.3(11) .
O3 Sm1 O6 C40 11.5(11) .
O4 Sm1 O6 C40 54.6(11) 2_656
O5 Sm1 O6 C40 -31.1(11) .
N1 Sm1 O6 C40 -154.1(11) .
O2 Sm1 N1 C15 -97.1(4) .
O1 Sm1 N1 C15 156.6(4) .
O3 Sm1 N1 C15 30.8(3) .
O4 Sm1 N1 C15 -15.4(4) 2_656
O6 Sm1 N1 C15 -159.1(4) .
O5 Sm1 N1 C15 85.7(4) .
O2 Sm1 N1 C8 25.7(3) .
O1 Sm1 N1 C8 -80.6(4) .
O3 Sm1 N1 C8 153.6(4) .
O4 Sm1 N1 C8 107.3(4) 2_656
O6 Sm1 N1 C8 -36.4(6) .
O5 Sm1 N1 C8 -151.5(3) .
O2 Sm1 N1 C7 145.4(3) .
O1 Sm1 N1 C7 39.1(3) .
O3 Sm1 N1 C7 -86.7(3) .
O4 Sm1 N1 C7 -132.9(3) 2_656
O6 Sm1 N1 C7 83.4(5) .
O5 Sm1 N1 C7 -31.8(3) .
Sm1 O1 C1 C6 -32.7(9) .
Sm1 O1 C1 C2 145.1(5) .
O1 C1 C2 C3 -179.6(6) .
C6 C1 C2 C3 -1.8(9) .
O1 C1 C2 C17 -0.6(10) .
C6 C1 C2 C17 177.1(6) .
C1 C2 C3 C4 1.1(10) .
C17 C2 C3 C4 -177.9(7) .
C2 C3 C4 C5 0.8(10) .
C2 C3 C4 C21 177.9(6) .
C3 C4 C5 C6 -1.8(10) .
C21 C4 C5 C6 -178.9(6) .
C4 C5 C6 C1 1.0(10) .
C4 C5 C6 C7 178.5(6) .
O1 C1 C6 C5 178.7(6) .
C2 C1 C6 C5 0.8(9) .
O1 C1 C6 C7 1.2(9) .
C2 C1 C6 C7 -176.6(6) .
C5 C6 C7 N1 -117.3(6) .
C1 C6 C7 N1 60.2(7) .
C15 N1 C7 C6 166.7(5) .
C8 N1 C7 C6 44.6(6) .
Sm1 N1 C7 C6 -77.4(5) .
C15 N1 C8 C9 57.5(6) .
C7 N1 C8 C9 179.5(5) .
Sm1 N1 C8 C9 -63.9(5) .
N1 C8 C9 C10 -126.2(5) .
N1 C8 C9 C14 58.7(7) .
C14 C9 C10 C11 1.8(9) .
C8 C9 C10 C11 -173.3(5) .
C9 C10 C11 C12 0.4(9) .
C9 C10 C11 C25 178.0(6) .
C10 C11 C12 C13 -1.8(9) .
C25 C11 C12 C13 -179.4(6) .
C11 C12 C13 C14 0.9(9) .
C11 C12 C13 C29 179.0(6) .
Sm1 O2 C14 C9 -38.9(8) .
Sm1 O2 C14 C13 142.0(5) .
C10 C9 C14 O2 178.2(5) .
C8 C9 C14 O2 -6.9(7) .
C10 C9 C14 C13 -2.7(8) .
C8 C9 C14 C13 172.3(5) .
C12 C13 C14 O2 -179.5(5) .
C29 C13 C14 O2 2.4(8) .
C12 C13 C14 C9 1.4(8) .
C29 C13 C14 C9 -176.7(5) .
C8 N1 C15 C16 -152.7(5) .
C7 N1 C15 C16 85.6(6) .
Sm1 N1 C15 C16 -28.1(5) .
Sm1 O4 C16 O3 41.7(8) 2_656
Sm1 O4 C16 C15 -136.2(4) 2_656
Sm1 O3 C16 O4 -144.5(5) .
Sm1 O3 C16 C15 33.3(6) .
N1 C15 C16 O4 178.5(5) .
N1 C15 C16 O3 0.4(7) .
C3 C2 C17 C18 118.6(7) .
C1 C2 C17 C18 -60.3(8) .
C3 C2 C17 C19 -118.1(7) .
C1 C2 C17 C19 63.0(9) .
C3 C2 C17 C20 1.4(10) .
C1 C2 C17 C20 -177.6(7) .
C5 C4 C21 C22 -124.4(8) .
C3 C4 C21 C22 58.6(9) .
C5 C4 C21 C23 113.2(7) .
C3 C4 C21 C23 -63.7(9) .
C5 C4 C21 C24 -4.4(9) .
C3 C4 C21 C24 178.6(6) .
C12 C11 C25 C27 -2.7(11) .
C10 C11 C25 C27 179.8(8) .
C12 C11 C25 C28 118.5(8) .
C10 C11 C25 C28 -59.0(10) .
C12 C11 C25 C26 -122.7(8) .
C10 C11 C25 C26 59.8(9) .
C12 C13 C29 C31 120.8(7) .
C14 C13 C29 C31 -61.1(8) .
C12 C13 C29 C30 -117.9(7) .
C14 C13 C29 C30 60.2(7) .
C12 C13 C29 C32 1.1(9) .
C14 C13 C29 C32 179.2(6) .
C36 O5 C33 C34' 6.1(17) .
C36' O5 C33 C34' 40.8(16) .
Sm1 O5 C33 C34' -178.4(11) .
C36 O5 C33 C34 -27.7(15) .
C36' O5 C33 C34 6.9(14) .
Sm1 O5 C33 C34 147.8(9) .
C34' C33 C34 C35 -70(2) .
O5 C33 C34 C35 41.3(17) .
O5 C33 C34' C35' -41.3(17) .
C34 C33 C34' C35' 35.8(16) .
C33 C34 C35 C36 -39(2) .
C33 C34' C35' C36' 27(2) .
C33 O5 C36 C35 5(2) .
C36' O5 C36 C35 -75(2) .
Sm1 O5 C36 C35 -170.3(13) .
C34 C35 C36 O5 23(3) .
C34' C35' C36' O5 -5(3) .
C36 O5 C36' C35' 88(3) .
C33 O5 C36' C35' -20.3(19) .
Sm1 O5 C36' C35' -164.6(14) .
C40' O6 C37 C37' -121(2) .
C40 O6 C37 C37' -71(2) .
Sm1 O6 C37 C37' 95(2) .
C40' O6 C37 C38' -64(2) .
C37' O6 C37 C38' 58(2) .
C40 O6 C37 C38' -14(3) .
Sm1 O6 C37 C38' 152.3(13) .
C40' O6 C37 C39 -21.3(15) .
C37' O6 C37 C39 100(2) .
C40 O6 C37 C39 28.3(17) .
Sm1 O6 C37 C39 -165.5(8) .
C37' O6 C37 C40' 121(2) .
C40 O6 C37 C40' 49.6(12) .
Sm1 O6 C37 C40' -144(2) .
O6 C37 C37' C38' 115.9(17) .
C39 C37 C37' C38' 33.3(13) .
C40' C37 C37' C38' 78.0(17) .
C38' C37 C37' O6 -115.9(17) .
C39 C37 C37' O6 -82.6(17) .
C40' C37 C37' O6 -37.9(11) .
O6 C37 C37' C38 86.4(17) .
C38' C37 C37' C38 -29.5(17) .
C39 C37 C37' C38 4(2) .
C40' C37 C37' C38 49(2) .
C40' O6 C37' C37 71(3) .
C40 O6 C37' C37 112(3) .
Sm1 O6 C37' C37 -120(2) .
C37 O6 C37' C38' -62(2) .
C40' O6 C37' C38' 8.5(17) .
C40 O6 C37' C38' 50.4(14) .
Sm1 O6 C37' C38' 177.5(10) .
C37 O6 C37' C38 -108(3) .
C40' O6 C37' C38 -37.7(16) .
C40 O6 C37' C38 4.2(14) .
Sm1 O6 C37' C38 131.3(10) .
C37 C37' C38 C38' 41(3) .
O6 C37' C38 C38' 100.0(17) .
C37 C37' C38 C40 -63(3) .
C38' C37' C38 C40 -104(2) .
O6 C37' C38 C40 -4.3(14) .
C37 C37' C38 C39 -4(2) .
C38' C37' C38 C39 -45.1(14) .
O6 C37' C38 C39 54.9(10) .
C37' C38 C38' C39 -107.0(14) .
C40 C38 C38' C39 -28.1(19) .
C40 C38 C38' C37' 79.0(16) .
C39 C38 C38' C37' 107.0(14) .
C37' C38 C38' C37 -26.6(18) .
C40 C38 C38' C37 52(2) .
C39 C38 C38' C37 80(2) .
C37 C37' C38' C38 -140(3) .
O6 C37' C38' C38 -88.1(17) .
C37 C37' C38' C39 -50(2) .
O6 C37' C38' C39 1.2(18) .
C38 C37' C38' C39 89.3(19) .
O6 C37' C38' C37 51(2) .
C38 C37' C38' C37 140(3) .
C37' C37 C38' C38 39(3) .
O6 C37 C38' C38 -26(3) .
C39 C37 C38' C38 -92(2) .
C40' C37 C38' C38 -65(2) .
C37' C37 C38' C39 132(2) .
O6 C37 C38' C39 66(2) .
C40' C37 C38' C39 27.1(13) .
O6 C37 C38' C37' -66(2) .
C39 C37 C38' C37' -132(2) .
C40' C37 C38' C37' -105(2) .
C38 C38' C39 C40' 62(2) .
C37' C38' C39 C40' -10(2) .
C37 C38' C39 C40' -41.4(19) .
C38 C38' C39 C40 24.9(17) .
C37' C38' C39 C40 -47.3(16) .
C37 C38' C39 C40 -78.7(16) .
C38 C38' C39 C37 104(2) .
C37' C38' C39 C37 31.4(15) .
C37' C38' C39 C38 -72.2(17) .
C37 C38' C39 C38 -104(2) .
C37' C37 C39 C38' -43(2) .
O6 C37 C39 C38' -118(2) .
C40' C37 C39 C38' -139.5(19) .
C37' C37 C39 C40' 97(2) .
O6 C37 C39 C40' 21.6(16) .
C38' C37 C39 C40' 139.5(19) .
C37' C37 C39 C40 49(2) .
O6 C37 C39 C40 -26.0(17) .
C38' C37 C39 C40 92.0(16) .
C40' C37 C39 C40 -47.5(11) .
C37' C37 C39 C38 -3.1(19) .
O6 C37 C39 C38 -78.5(18) .
C38' C37 C39 C38 39.5(12) .
C40' C37 C39 C38 -100.0(13) .
C37' C38 C39 C38' 58.9(16) .
C40 C38 C39 C38' 147(2) .
C38' C38 C39 C40' -124.9(19) .
C37' C38 C39 C40' -66.1(13) .
C40 C38 C39 C40' 22.4(14) .
C38' C38 C39 C40 -147(2) .
C37' C38 C39 C40 -88.4(14) .
C38' C38 C39 C37 -56.7(18) .
C37' C38 C39 C37 2.1(13) .
C40 C38 C39 C37 90.6(16) .
C37 O6 C40' C40 103(2) .
C37' O6 C40' C40 60.9(16) .
Sm1 O6 C40' C40 -107.8(14) .
C37 O6 C40' C39 29(2) .
C37' O6 C40' C39 -13.8(17) .
C40 O6 C40' C39 -74.7(16) .
Sm1 O6 C40' C39 177.5(7) .
C37' O6 C40' C37 -42.5(16) .
C40 O6 C40' C37 -103(2) .
Sm1 O6 C40' C37 148.8(19) .
C38' C39 C40' C40 -56.9(19) .
C37 C39 C40' C40 -91.3(19) .
C38 C39 C40' C40 -24.1(16) .
C38' C39 C40' O6 14.2(19) .
C40 C39 C40' O6 71.2(16) .
C37 C39 C40' O6 -20.1(15) .
C38 C39 C40' O6 47.1(14) .
C38' C39 C40' C37 34.3(17) .
C40 C39 C40' C37 91.3(19) .
C38 C39 C40' C37 67.2(14) .
C37' C37 C40' C40 -12(3) .
O6 C37 C40' C40 -69.6(19) .
C38' C37 C40' C40 51(2) .
C39 C37 C40' C40 79.1(16) .
C37' C37 C40' O6 58(2) .
C38' C37 C40' O6 120(2) .
C39 C37 C40' O6 149(2) .
C37' C37 C40' C39 -91(2) .
O6 C37 C40' C39 -149(2) .
C38' C37 C40' C39 -28.5(14) .
O6 C40' C40 C38 -71(2) .
C39 C40' C40 C38 34(2) .
C37 C40' C40 C38 -31(2) .
C39 C40' C40 O6 104.8(12) .
C37 C40' C40 O6 39.3(10) .
O6 C40' C40 C39 -104.8(12) .
C37 C40' C40 C39 -65.6(12) .
C38' C38 C40 C40' -6(3) .
C37' C38 C40 C40' 56(2) .
C39 C38 C40 C40' -29.4(19) .
C38' C38 C40 O6 -57.2(19) .
C37' C38 C40 O6 3.9(13) .
C39 C38 C40 O6 -81.0(11) .
C38' C38 C40 C39 23.8(17) .
C37' C38 C40 C39 84.9(12) .
C37 O6 C40 C40' -85(2) .
C37' O6 C40 C40' -127.6(15) .
Sm1 O6 C40 C40' 107.4(14) .
C37 O6 C40 C38 39(2) .
C40' O6 C40 C38 123(2) .
C37' O6 C40 C38 -4.1(14) .
Sm1 O6 C40 C38 -129.2(11) .
C37 O6 C40 C39 -31(2) .
C40' O6 C40 C39 53.4(13) .
C37' O6 C40 C39 -74.1(10) .
Sm1 O6 C40 C39 160.8(6) .
C38' C39 C40 C40' 128.7(18) .
C37 C39 C40 C40' 74.8(18) .
C38 C39 C40 C40' 148(2) .
C38' C39 C40 C38 -19.4(14) .
C40' C39 C40 C38 -148(2) .
C37 C39 C40 C38 -73.3(16) .
C38' C39 C40 O6 74.5(12) .
C40' C39 C40 O6 -54.2(14) .
C37 C39 C40 O6 20.6(13) .
C38 C39 C40 O6 93.9(13) .
Cl1 C41 Cl2 Cl2' 85.3(14) .
Cl1 C41 Cl2' Cl2 -110.5(11) .
Cl4 C43 C48 C45 32(6) .
C42 C43 C48 C45 -0.9(19) .
Cl4 C43 C48 Cl3 99(6) .
C42 C43 C48 Cl3 67(2) .
C42 C43 C48 Cl4 -33(5) .
C43 C48 Cl3 C45 -86(3) .
Cl4 C48 Cl3 C45 -64.5(18) .
C45 C48 Cl3 C44 28.5(16) .
C43 C48 Cl3 C44 -58(3) .
Cl4 C48 Cl3 C44 -36(2) .
Cl3 C48 C45 C44 -53(3) .
C43 C48 C45 C44 61(3) .
Cl4 C48 C45 C44 72(3) .
C43 C48 C45 Cl3 115(2) .
Cl4 C48 C45 Cl3 125.1(12) .
Cl3 C48 C45 C42 -113.5(18) .
C43 C48 C45 C42 1(3) .
Cl4 C48 C45 C42 11.6(18) .
Cl3 C48 C45 Cl4 -125.1(12) .
C43 C48 C45 Cl4 -10.4(18) .
C44 Cl3 C45 C48 -139(2) .
C48 Cl3 C45 C44 139(2) .
C48 Cl3 C45 C42 96(3) .
C44 Cl3 C45 C42 -42(2) .
C48 Cl3 C45 Cl4 48.3(15) .
C44 Cl3 C45 Cl4 -90.5(17) .
C48 C43 Cl4 C42 -49(6) .
C42 C43 Cl4 C48 49(6) .
C48 C43 Cl4 C45 -19(3) .
C42 C43 Cl4 C45 30(3) .
C45 C48 Cl4 C43 -148(6) .
Cl3 C48 Cl4 C43 -90(6) .
C45 C48 Cl4 C42 -10.7(16) .
Cl3 C48 Cl4 C42 47(2) .
C43 C48 Cl4 C42 137(6) .
Cl3 C48 Cl4 C45 57.6(19) .
C43 C48 Cl4 C45 148(6) .
C48 C45 Cl4 C43 24(5) .
C44 C45 Cl4 C43 -105(5) .
Cl3 C45 Cl4 C43 -22(5) .
C42 C45 Cl4 C43 -141(5) .
C48 C45 Cl4 C42 165(2) .
C44 C45 Cl4 C42 35.8(18) .
Cl3 C45 Cl4 C42 119(2) .
C44 C45 Cl4 C48 -129(2) .
Cl3 C45 Cl4 C48 -46.3(15) .
C42 C45 Cl4 C48 -165(2) .
C48 C45 C42 C44 120(3) .
Cl3 C45 C42 C44 55(3) .
Cl4 C45 C42 C44 134(2) .
C48 C45 C42 Cl4 -14(2) .
C44 C45 C42 Cl4 -134(2) .
Cl3 C45 C42 Cl4 -79(2) .
C48 C45 C42 C43 -1(2) .
C44 C45 C42 C43 -121(2) .
Cl3 C45 C42 C43 -66(3) .
Cl4 C45 C42 C43 13.1(15) .
C43 Cl4 C42 C44 -2(6) .
C48 Cl4 C42 C44 -37(2) .
C45 Cl4 C42 C44 -46(2) .
C43 Cl4 C42 C45 44(5) .
C48 Cl4 C42 C45 9.0(13) .
C48 Cl4 C42 C43 -35(5) .
C45 Cl4 C42 C43 -44(5) .
Cl4 C43 C42 C44 178(5) .
C48 C43 C42 C44 -48(2) .
Cl4 C43 C42 C45 -133(6) .
C48 C43 C42 C45 0.8(17) .
C48 C43 C42 Cl4 134(6) .
Cl4 C42 C44 C45 59(2) .
C43 C42 C44 C45 58(2) .
C45 C42 C44 Cl3 -35.2(15) .
Cl4 C42 C44 Cl3 24(3) .
C43 C42 C44 Cl3 23(2) .
C48 C45 C44 C42 -90(3) .
Cl3 C45 C44 C42 -134(2) .
Cl4 C45 C44 C42 -31.9(16) .
C48 C45 C44 Cl3 44(2) .
C42 C45 C44 Cl3 134(2) .
Cl4 C45 C44 Cl3 102.2(14) .
C48 Cl3 C44 C42 12(2) .
C45 Cl3 C44 C42 43(2) .
C48 Cl3 C44 C45 -31.9(18) .
