# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global
_publ_contact_author_email       JL@WCHUWR.CHEM.UNI.WROC.PL
_publ_contact_author_name        'Prof J Legendziewicz'
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_coden_Cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
J.Legendziewicz
V.Amirkhanov
G.Oczko
V.Trush

data_SmL3*1,10-Phen
_database_code_CSD               201037

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
Samarium(III) Tris-(Dimethyl-N-trichloroacetylamidophosphate)
Complex with 1,10-Phenanthroline
;
_chemical_name_common            
;
Samarium(iii) Tris-(Dimethyl-N-trichloroacetylamidophosphate)
Complex with 1,10-Phenanthroline
;
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C24 H26 Cl9 N5 O12 P3 Sm'
_chemical_formula_weight         1138.81
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
P P 0.1023 0.0942 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.480(2)
_cell_length_b                   21.875(2)
_cell_length_c                   21.415(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.459(8)
_cell_angle_gamma                90.00
_cell_volume                     8604.0(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4488
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
Crystals were grown from the 2-propanol - acetone (5:1) mixture
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45528
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         27.36
_reflns_number_total             17509
_reflns_number_observed          9831
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'SMART CCD Stoe'
_computing_cell_refinement       'SMART CCD Stoe'
_computing_data_reduction        'saint Stoe'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-92

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 2718 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+20.6002P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'rigid model'
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         14791
_refine_ls_number_parameters     1142
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_obs          0.0611
_refine_ls_wR_factor_all         0.1241
_refine_ls_wR_factor_obs         0.0979
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.190
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sm1 Sm 0.47685(2) 0.633028(15) 0.78321(2) 0.04615(12) Uani 1 d . .
Sm2 Sm 0.00262(2) 0.53553(2) 0.28363(2) 0.04935(13) Uani 1 d . .
Cl1 Cl 0.7686(3) 0.5385(3) 0.9458(3) 0.097(2) Uani 0.725(14) d PD .
Cl2 Cl 0.6734(5) 0.4358(3) 0.9085(5) 0.142(4) Uani 0.725(14) d PD .
Cl3 Cl 0.7024(3) 0.5071(3) 0.8105(2) 0.106(2) Uani 0.725(14) d PD .
Cl1A Cl 0.6847(14) 0.4480(7) 0.9366(11) 0.114(7) Uani 0.275(14) d PD .
Cl2A Cl 0.6686(15) 0.4862(14) 0.8051(5) 0.296(22) Uani 0.275(14) d PD .
Cl3A Cl 0.7681(8) 0.5491(9) 0.9162(16) 0.244(17) Uani 0.275(14) d PD .
Cl4 Cl 0.3449(6) 0.7478(3) 0.5077(2) 0.163(3) Uani 0.796(14) d PD .
Cl5 Cl 0.4181(3) 0.8018(2) 0.6317(4) 0.153(3) Uani 0.796(14) d PD .
Cl6 Cl 0.2733(3) 0.7595(3) 0.6032(4) 0.152(4) Uani 0.796(14) d PD .
Cl4A Cl 0.2676(9) 0.7230(12) 0.5501(20) 0.251(22) Uani 0.204(14) d PD .
Cl5A Cl 0.3614(26) 0.8024(10) 0.6484(9) 0.301(36) Uani 0.204(14) d PD .
Cl6A Cl 0.4016(18) 0.7643(13) 0.5371(18) 0.244(19) Uani 0.204(14) d PD .
Cl7 Cl 0.5841(6) 0.8801(6) 0.8954(7) 0.274(7) Uani 0.75(2) d PD .
Cl8 Cl 0.4451(8) 0.8875(4) 0.7926(4) 0.245(6) Uani 0.75(2) d PD .
Cl9 Cl 0.4624(5) 0.8215(3) 0.9106(4) 0.103(2) Uani 0.75(2) d PD .
Cl7A Cl 0.5598(9) 0.9031(5) 0.8667(13) 0.168(11) Uani 0.25(2) d PD .
Cl8A Cl 0.4892(15) 0.8145(12) 0.9226(9) 0.130(10) Uani 0.25(2) d PD .
Cl9A Cl 0.4155(9) 0.8634(9) 0.7932(10) 0.172(11) Uani 0.25(2) d PD .
Cl10 Cl 0.2338(12) 0.4235(13) 0.2966(11) 0.090(6) Uani 0.28(3) d PD .
Cl11 Cl 0.2664(10) 0.3783(17) 0.4284(7) 0.125(9) Uani 0.28(3) d PD .
Cl12 Cl 0.1513(16) 0.3242(10) 0.3226(20) 0.184(15) Uani 0.28(3) d PD .
Cl1B Cl 0.2555(7) 0.3568(7) 0.4247(4) 0.168(5) Uani 0.72(3) d PD .
Cl2B Cl 0.2480(6) 0.4366(5) 0.3172(7) 0.136(4) Uani 0.72(3) d PD .
Cl3B Cl 0.1516(5) 0.3349(4) 0.2972(5) 0.110(3) Uani 0.72(3) d PD .
Cl13 Cl -0.0400(8) 0.7357(7) 0.3817(12) 0.149(6) Uani 0.49(3) d PD .
Cl14 Cl 0.0425(8) 0.8056(5) 0.3207(7) 0.098(4) Uani 0.49(3) d PD .
Cl15 Cl 0.1128(10) 0.7507(7) 0.4467(7) 0.184(7) Uani 0.49(3) d PD .
Cl4B Cl -0.0253(7) 0.7291(9) 0.4018(9) 0.141(5) Uani 0.51(3) d PD .
Cl5B Cl 0.0240(10) 0.8037(5) 0.3157(5) 0.117(5) Uani 0.51(3) d PD .
Cl6B Cl 0.1253(5) 0.7582(6) 0.4358(5) 0.100(4) Uani 0.51(3) d PD .
Cl16 Cl -0.1800(2) 0.6674(3) 0.0900(5) 0.138(3) Uani 0.73(2) d PD .
Cl17 Cl -0.0907(7) 0.6657(4) 0.0105(3) 0.164(4) Uani 0.73(2) d PD .
Cl18 Cl -0.0417(3) 0.7225(3) 0.1387(4) 0.126(3) Uani 0.73(2) d PD .
Cl7B Cl -0.0390(19) 0.6798(9) 0.0394(14) 0.180(13) Uani 0.27(2) d PD .
Cl8B Cl -0.0784(20) 0.7222(8) 0.1477(10) 0.205(14) Uani 0.27(2) d PD .
Cl9B Cl -0.1788(9) 0.6486(13) 0.0475(19) 0.292(22) Uani 0.27(2) d PD .
P1 P 0.56269(12) 0.61008(11) 0.95696(11) 0.0713(6) Uani 1 d . .
P2 P 0.44397(11) 0.57976(10) 0.61961(11) 0.0620(5) Uani 1 d . .
P3 P 0.60657(13) 0.73848(10) 0.76063(14) 0.0796(7) Uani 1 d . .
P4 P 0.0978(2) 0.49476(14) 0.44972(15) 0.1034(9) Uani 1 d . .
P5 P 0.14424(11) 0.63601(10) 0.27757(12) 0.0704(6) Uani 1 d . .
P6 P -0.02975(11) 0.48835(9) 0.11971(11) 0.0588(5) Uani 1 d . .
O1 O 0.5098(3) 0.6396(2) 0.8986(2) 0.0691(14) Uani 1 d . .
O2 O 0.5811(3) 0.5666(2) 0.8305(3) 0.0637(13) Uani 1 d . .
O3 O 0.5259(3) 0.5704(3) 0.9970(3) 0.102(2) Uani 1 d . .
O4 O 0.6044(4) 0.6581(4) 1.0092(3) 0.098(2) Uani 1 d . .
O5 O 0.4671(3) 0.5691(2) 0.6913(2) 0.0618(13) Uani 1 d . .
O6 O 0.3929(3) 0.6809(2) 0.6858(3) 0.0722(15) Uani 1 d . .
O7 O 0.3884(3) 0.5289(2) 0.5867(3) 0.081(2) Uani 1 d . .
O8 O 0.5056(4) 0.5729(4) 0.5916(4) 0.130(3) Uani 1 d . .
O9 O 0.5695(3) 0.6785(2) 0.7509(3) 0.076(2) Uani 1 d . .
O10 O 0.4814(3) 0.7406(2) 0.8107(3) 0.076(2) Uani 1 d . .
O11 O 0.6889(4) 0.7326(3) 0.7924(6) 0.165(4) Uani 1 d . .
O12 O 0.6022(5) 0.7687(3) 0.6940(4) 0.135(3) Uani 1 d . .
O13 O 0.0377(3) 0.5250(2) 0.3994(3) 0.0720(15) Uani 1 d . .
O14 O 0.0887(3) 0.4509(2) 0.3141(3) 0.0673(14) Uani 1 d . .
O15 O 0.1460(8) 0.5376(7) 0.4990(6) 0.238(9) Uani 1 d . .
O16 O 0.0670(11) 0.4557(6) 0.4938(8) 0.278(11) Uani 1 d . .
O17 O 0.1108(3) 0.5746(2) 0.2734(3) 0.075(2) Uani 1 d . .
O18 O 0.0182(3) 0.6394(2) 0.3294(2) 0.0627(13) Uani 1 d . .
O19 O 0.1371(4) 0.6643(3) 0.2080(3) 0.100(2) Uani 1 d . .
O20 O 0.2282(3) 0.6332(3) 0.3091(4) 0.110(2) Uani 1 d . .
O21 O -0.0275(3) 0.4752(2) 0.1879(2) 0.0591(12) Uani 1 d . .
O22 O -0.0447(3) 0.6023(2) 0.1897(3) 0.080(2) Uani 1 d . .
O23 O 0.0458(3) 0.4800(3) 0.1101(3) 0.080(2) Uani 1 d . .
O24 O -0.0828(3) 0.4408(2) 0.0740(3) 0.0730(15) Uani 1 d . .
N1 N 0.6224(3) 0.5659(3) 0.9445(3) 0.079(2) Uani 1 d . .
N2 N 0.4093(4) 0.6440(3) 0.5907(3) 0.077(2) Uani 1 d . .
N3 N 0.5799(4) 0.7909(3) 0.7995(4) 0.080(2) Uani 1 d . .
N4 N 0.1532(4) 0.4535(4) 0.4268(4) 0.088(2) Uani 1 d . .
N5 N 0.1157(4) 0.6892(3) 0.3146(4) 0.077(2) Uani 1 d . .
N6 N -0.0543(4) 0.5555(3) 0.0903(3) 0.076(2) Uani 1 d . .
N7 N -0.0822(3) 0.4493(3) 0.2998(3) 0.058(2) Uani 1 d . .
N8 N -0.1238(3) 0.5684(3) 0.2861(3) 0.064(2) Uani 1 d . .
N9 N 0.3568(3) 0.6423(3) 0.8097(3) 0.057(2) Uani 1 d . .
N10 N 0.4197(3) 0.5332(2) 0.8063(3) 0.0499(14) Uani 1 d . .
C1 C 0.6222(4) 0.5521(3) 0.8857(5) 0.057(2) Uani 1 d . .
C2 C 0.6878(3) 0.5098(3) 0.8865(3) 0.072(2) Uani 1 d D .
C3 C 0.4611(5) 0.5867(5) 1.0080(5) 0.108(3) Uani 1 d . .
H3A H 0.4487(5) 0.5553(5) 1.0338(5) 0.080 Uiso 1 d R .
H3B H 0.4679(5) 0.6247(5) 1.0317(5) 0.080 Uiso 1 d R .
H3C H 0.4225(5) 0.5910(5) 0.9665(5) 0.080 Uiso 1 d R .
C4 C 0.6391(7) 0.7068(6) 0.9871(6) 0.138(5) Uani 1 d . .
H4A H 0.6630(7) 0.7339(6) 1.0230(6) 0.080 Uiso 1 d R .
H4B H 0.6744(7) 0.6896(6) 0.9697(6) 0.080 Uiso 1 d R .
H4C H 0.6033(7) 0.7291(6) 0.9528(6) 0.080 Uiso 1 d R .
C7 C -0.0653(5) 0.3907(4) 0.3028(4) 0.077(2) Uani 1 d . .
H7A H -0.0205(5) 0.3788(4) 0.2967(4) 0.080 Uiso 1 d R .
C8 C -0.1100(6) 0.3447(4) 0.3141(5) 0.091(3) Uani 1 d . .
H8A H -0.0972(6) 0.3022(4) 0.3150(5) 0.080 Uiso 1 d R .
C9 C -0.1722(5) 0.3616(5) 0.3247(5) 0.091(3) Uani 1 d . .
H9A H -0.2033(5) 0.3310(5) 0.3330(5) 0.080 Uiso 1 d R .
C10 C -0.1930(4) 0.4225(5) 0.3234(4) 0.070(2) Uani 1 d . .
C11 C -0.1462(4) 0.4652(4) 0.3095(3) 0.058(2) Uani 1 d . .
C12 C -0.2565(4) 0.4426(6) 0.3349(4) 0.085(3) Uani 1 d . .
H12A H -0.2869(4) 0.4131(6) 0.3462(4) 0.080 Uiso 1 d R .
C13 C -0.2755(4) 0.5009(6) 0.3313(4) 0.088(3) Uani 1 d . .
H13A H -0.3194(4) 0.5128(6) 0.3391(4) 0.080 Uiso 1 d R .
C14 C -0.2315(4) 0.5471(5) 0.3148(4) 0.076(2) Uani 1 d . .
C15 C -0.1667(4) 0.5280(4) 0.3041(4) 0.061(2) Uani 1 d . .
C16 C -0.2495(5) 0.6091(6) 0.3061(5) 0.098(3) Uani 1 d . .
H16A H -0.2922(5) 0.6238(6) 0.3142(5) 0.080 Uiso 1 d R .
C17 C -0.2073(5) 0.6476(5) 0.2871(6) 0.106(4) Uani 1 d . .
H17A H -0.2215(5) 0.6896(5) 0.2782(6) 0.080 Uiso 1 d R .
C18 C -0.1451(4) 0.6267(4) 0.2770(5) 0.084(3) Uani 1 d . .
H18A H -0.1144(4) 0.6549(4) 0.2643(5) 0.080 Uiso 1 d R .
C19 C 0.4475(4) 0.4786(3) 0.8006(4) 0.066(2) Uani 1 d . .
H19A H 0.4863(4) 0.4769(3) 0.7824(4) 0.080 Uiso 1 d R .
C20 C 0.4227(5) 0.4240(4) 0.8187(5) 0.081(3) Uani 1 d . .
H20A H 0.4438(5) 0.3857(4) 0.8128(5) 0.080 Uiso 1 d R .
C21 C 0.3900(4) 0.6833(4) 0.6260(5) 0.071(2) Uani 1 d . .
C22 C 0.3565(4) 0.7446(3) 0.5916(3) 0.094(3) Uani 1 d D .
C23 C 0.3517(8) 0.5250(6) 0.5189(6) 0.164(6) Uani 1 d . .
H23A H 0.3199(8) 0.4902(6) 0.5104(6) 0.080 Uiso 1 d R .
H23B H 0.3236(8) 0.5613(6) 0.5030(6) 0.080 Uiso 1 d R .
H23C H 0.3866(8) 0.5199(6) 0.4965(6) 0.080 Uiso 1 d R .
C24 C 0.5637(8) 0.5481(10) 0.6131(10) 0.271(13) Uani 1 d . .
H24A H 0.5954(8) 0.5490(10) 0.5871(10) 0.080 Uiso 1 d R .
H24B H 0.5883(8) 0.5654(10) 0.6559(10) 0.080 Uiso 1 d R .
H24C H 0.5505(8) 0.5066(10) 0.6181(10) 0.080 Uiso 1 d R .
C25 C 0.3700(6) 0.4255(4) 0.8449(4) 0.083(3) Uani 1 d . .
H25A H 0.3543(6) 0.3883(4) 0.8598(4) 0.080 Uiso 1 d R .
C26 C 0.3370(5) 0.4816(4) 0.8513(4) 0.072(2) Uani 1 d . .
C27 C 0.3638(4) 0.5351(3) 0.8303(3) 0.054(2) Uani 1 d . .
C28 C 0.2795(6) 0.4864(6) 0.8768(5) 0.104(3) Uani 1 d . .
H28A H 0.2638(6) 0.4500(6) 0.8931(5) 0.080 Uiso 1 d R .
C29 C 0.2484(5) 0.5396(7) 0.8791(5) 0.098(3) Uani 1 d . .
H29A H 0.2089(5) 0.5408(7) 0.8965(5) 0.080 Uiso 1 d R .
C30 C 0.3308(4) 0.5922(4) 0.8328(4) 0.057(2) Uani 1 d . .
C31 C 0.5229(5) 0.7845(3) 0.8172(4) 0.067(2) Uani 1 d . .
C32 C 0.5016(4) 0.8417(3) 0.8518(3) 0.105(4) Uani 1 d D .
C33 C 0.7258(8) 0.6924(7) 0.8341(8) 0.186(7) Uani 1 d . .
H33A H 0.7771(8) 0.6999(7) 0.8456(8) 0.080 Uiso 1 d R .
H33B H 0.7125(8) 0.6937(7) 0.8733(8) 0.080 Uiso 1 d R .
H33C H 0.7145(8) 0.6528(7) 0.8138(8) 0.080 Uiso 1 d R .
C34 C 0.6092(9) 0.7370(6) 0.6416(7) 0.181(7) Uani 1 d . .
H34A H 0.6053(9) 0.7648(6) 0.6059(7) 0.080 Uiso 1 d R .
H34B H 0.6544(9) 0.7152(6) 0.6528(7) 0.080 Uiso 1 d R .
H34C H 0.5694(9) 0.7085(6) 0.6284(7) 0.080 Uiso 1 d R .
C35 C 0.2716(4) 0.5954(5) 0.8571(4) 0.077(2) Uani 1 d . .
C36 C 0.2414(5) 0.6535(7) 0.8581(5) 0.108(4) Uani 1 d . .
H36A H 0.2027(5) 0.6581(7) 0.8760(5) 0.080 Uiso 1 d R .
C37 C 0.2664(5) 0.7023(6) 0.8347(5) 0.098(3) Uani 1 d . .
H37A H 0.2440(5) 0.7415(6) 0.8342(5) 0.080 Uiso 1 d R .
C38 C 0.3249(4) 0.6953(4) 0.8112(4) 0.078(2) Uani 1 d . .
H38A H 0.3429(4) 0.7309(4) 0.7954(4) 0.080 Uiso 1 d R .
C41 C 0.1392(5) 0.4364(4) 0.3659(6) 0.067(2) Uani 1 d . .
C42 C 0.1968(3) 0.3919(3) 0.3533(3) 0.087(3) Uani 1 d D .
C43 C 0.1438(10) 0.5940(10) 0.5013(9) 0.231(10) Uani 1 d . .
H43A H 0.1832(10) 0.6112(10) 0.5370(9) 0.080 Uiso 1 d R .
H43B H 0.1423(10) 0.6128(10) 0.4604(9) 0.080 Uiso 1 d R .
H43C H 0.0987(10) 0.6014(10) 0.5090(9) 0.080 Uiso 1 d R .
C44 C 0.0714(9) 0.4104(8) 0.5164(9) 0.187(7) Uani 1 d . .
H44A H 0.0345(9) 0.4053(8) 0.5365(9) 0.080 Uiso 1 d R .
H44B H 0.0684(9) 0.3775(8) 0.4859(9) 0.080 Uiso 1 d R .
H44C H 0.1185(9) 0.4102(8) 0.5501(9) 0.080 Uiso 1 d R .
C51 C 0.0594(4) 0.6828(3) 0.3333(4) 0.057(2) Uani 1 d . .
C52 C 0.0447(3) 0.7419(3) 0.3701(3) 0.075(2) Uani 1 d D .
C53 C 0.1510(7) 0.6300(5) 0.1591(6) 0.132(4) Uani 1 d . .
H53A H 0.1441(7) 0.6547(5) 0.1205(6) 0.080 Uiso 1 d R .
H53B H 0.2002(7) 0.6152(5) 0.1751(6) 0.080 Uiso 1 d R .
H53C H 0.1180(7) 0.5959(5) 0.1480(6) 0.080 Uiso 1 d R .
C54 C 0.2610(7) 0.6059(7) 0.3646(8) 0.179(7) Uani 1 d . .
H54A H 0.3129(7) 0.6085(7) 0.3755(8) 0.080 Uiso 1 d R .
H54B H 0.2468(7) 0.6266(7) 0.3979(8) 0.080 Uiso 1 d R .
H54C H 0.2468(7) 0.5637(7) 0.3627(8) 0.080 Uiso 1 d R .
C61 C -0.0590(4) 0.6002(4) 0.1284(5) 0.070(2) Uani 1 d . .
C62 C -0.0892(4) 0.6621(3) 0.0920(3) 0.085(3) Uani 1 d D .
C63 C 0.0892(5) 0.4287(5) 0.1380(6) 0.115(4) Uani 1 d . .
H63A H 0.1335(5) 0.4295(5) 0.1276(6) 0.080 Uiso 1 d R .
H63B H 0.1005(5) 0.4306(5) 0.1851(6) 0.080 Uiso 1 d R .
H63C H 0.0631(5) 0.3917(5) 0.1213(6) 0.080 Uiso 1 d R .
C64 C -0.0873(5) 0.4306(4) 0.0066(4) 0.096(3) Uani 1 d . .
H64A H -0.1231(5) 0.3995(4) -0.0122(4) 0.080 Uiso 1 d R .
H64B H -0.1015(5) 0.4678(4) -0.0180(4) 0.080 Uiso 1 d R .
H64C H -0.0409(5) 0.4175(4) 0.0050(4) 0.080 Uiso 1 d R .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sm1 0.0473(2) 0.0361(2) 0.0566(2) 0.0011(2) 0.0195(2) -0.0021(2)
Sm2 0.0443(2) 0.0475(2) 0.0600(3) -0.0030(2) 0.0224(2) 0.0020(2)
Cl1 0.047(2) 0.132(5) 0.107(4) -0.010(3) 0.018(2) 0.000(2)
Cl2 0.156(6) 0.048(3) 0.280(10) 0.001(4) 0.151(7) 0.010(3)
Cl3 0.076(3) 0.167(5) 0.087(3) 0.000(3) 0.044(2) 0.045(3)
Cl1A 0.161(12) 0.048(8) 0.152(14) 0.017(9) 0.078(11) 0.030(8)
Cl2A 0.182(24) 0.562(55) 0.139(15) -0.016(21) 0.047(13) 0.266(29)
Cl3A 0.082(11) 0.136(13) 0.544(49) 0.126(23) 0.146(21) 0.013(8)
Cl4 0.253(8) 0.140(4) 0.082(3) 0.057(3) 0.038(4) 0.066(5)
Cl5 0.157(4) 0.063(3) 0.190(6) 0.036(3) -0.008(4) -0.021(3)
Cl6 0.111(4) 0.136(5) 0.223(8) 0.102(5) 0.073(4) 0.057(3)
Cl4A 0.146(19) 0.140(21) 0.357(50) 0.068(26) -0.062(25) 0.046(15)
Cl5A 0.519(93) 0.103(19) 0.170(24) 0.025(16) -0.031(36) 0.149(37)
Cl6A 0.220(29) 0.228(28) 0.249(36) 0.214(29) 0.029(26) -0.010(23)
Cl7 0.358(11) 0.206(8) 0.370(12) -0.230(9) 0.270(10) -0.209(9)
Cl8 0.500(18) 0.099(6) 0.225(8) 0.074(5) 0.239(11) 0.147(8)
Cl9 0.129(5) 0.085(3) 0.117(4) -0.013(3) 0.072(3) 0.002(4)
Cl7A 0.208(18) 0.030(7) 0.356(31) -0.037(10) 0.216(21) -0.022(9)
Cl8A 0.160(21) 0.148(16) 0.117(15) 0.007(10) 0.092(14) 0.060(13)
Cl9A 0.136(13) 0.079(11) 0.213(21) -0.041(11) -0.059(14) 0.062(9)
Cl10 0.058(8) 0.119(12) 0.096(10) 0.005(8) 0.032(7) 0.016(7)
Cl11 0.077(9) 0.139(18) 0.150(16) 0.029(10) 0.028(9) 0.063(9)
Cl12 0.120(14) 0.051(8) 0.384(42) 0.002(16) 0.088(23) -0.009(8)
Cl1B 0.178(8) 0.185(10) 0.119(6) 0.036(4) 0.020(5) 0.122(6)
Cl2B 0.090(5) 0.150(6) 0.198(8) -0.004(6) 0.088(6) -0.023(4)
Cl3B 0.107(4) 0.069(4) 0.158(7) -0.008(3) 0.051(3) 0.018(3)
Cl13 0.217(12) 0.060(5) 0.260(16) -0.047(7) 0.198(12) -0.031(7)
Cl14 0.077(5) 0.061(5) 0.159(9) 0.024(5) 0.044(4) -0.004(4)
Cl15 0.284(16) 0.137(11) 0.080(7) -0.033(6) -0.007(8) 0.081(11)
Cl4B 0.164(9) 0.135(11) 0.174(9) -0.077(7) 0.121(7) -0.052(7)
Cl5B 0.176(11) 0.085(7) 0.102(7) 0.021(5) 0.062(6) 0.065(7)
Cl6B 0.118(7) 0.104(6) 0.072(5) -0.028(4) 0.025(4) -0.045(5)
Cl16 0.079(3) 0.102(4) 0.215(7) 0.050(4) 0.027(3) 0.025(2)
Cl17 0.279(10) 0.115(4) 0.104(4) 0.048(3) 0.070(5) 0.061(6)
Cl18 0.126(4) 0.062(3) 0.153(6) 0.006(3) -0.002(3) -0.020(3)
Cl7B 0.364(35) 0.104(13) 0.156(19) 0.082(13) 0.197(24) 0.111(18)
Cl8B 0.418(41) 0.084(12) 0.173(17) 0.015(9) 0.178(24) 0.077(18)
Cl9B 0.232(28) 0.228(27) 0.275(39) 0.031(25) -0.103(25) 0.078(21)
P1 0.0678(14) 0.086(2) 0.0583(15) -0.0055(12) 0.0189(12) 0.0161(12)
P2 0.0684(14) 0.0637(13) 0.0580(14) 0.0061(10) 0.0263(11) 0.0003(10)
P3 0.081(2) 0.0491(13) 0.131(2) 0.0030(13) 0.064(2) -0.0098(11)
P4 0.143(3) 0.098(2) 0.071(2) 0.017(2) 0.037(2) 0.042(2)
P5 0.0579(13) 0.0674(14) 0.093(2) -0.0075(12) 0.0352(12) -0.0114(11)
P6 0.0686(13) 0.0534(12) 0.0616(14) -0.0017(10) 0.0313(11) 0.0005(10)
O1 0.065(3) 0.080(4) 0.056(3) -0.013(3) 0.012(3) 0.021(3)
O2 0.052(3) 0.073(4) 0.064(4) 0.005(3) 0.018(3) 0.016(3)
O3 0.096(5) 0.126(5) 0.099(5) 0.031(4) 0.051(4) 0.034(4)
O4 0.098(5) 0.118(6) 0.066(4) -0.022(4) 0.011(4) 0.001(4)
O5 0.079(3) 0.047(3) 0.057(3) -0.002(2) 0.019(3) 0.004(2)
O6 0.081(4) 0.063(3) 0.070(4) 0.017(3) 0.023(3) 0.020(3)
O7 0.089(4) 0.073(4) 0.066(4) -0.011(3) 0.006(3) -0.001(3)
O8 0.095(5) 0.195(8) 0.129(6) 0.046(5) 0.077(5) 0.031(5)
O9 0.091(4) 0.047(3) 0.118(5) -0.008(3) 0.070(4) -0.015(3)
O10 0.094(4) 0.040(3) 0.115(5) -0.009(3) 0.062(4) -0.006(3)
O11 0.080(5) 0.071(5) 0.340(14) 0.039(7) 0.065(7) -0.004(4)
O12 0.223(8) 0.066(4) 0.190(8) 0.011(5) 0.167(7) -0.003(5)
O13 0.087(4) 0.075(4) 0.062(4) 0.002(3) 0.034(3) 0.011(3)
O14 0.055(3) 0.074(4) 0.072(4) 0.009(3) 0.020(3) 0.018(3)
O15 0.272(14) 0.206(13) 0.124(9) -0.066(10) -0.082(9) 0.146(13)
O16 0.502(25) 0.178(12) 0.298(16) 0.166(13) 0.325(18) 0.199(15)
O17 0.070(3) 0.059(3) 0.113(5) -0.016(3) 0.054(3) -0.007(3)
O18 0.064(3) 0.054(3) 0.076(4) -0.012(3) 0.032(3) -0.007(3)
O19 0.127(5) 0.095(5) 0.102(5) -0.001(4) 0.070(4) -0.009(4)
O20 0.065(4) 0.106(5) 0.155(7) 0.005(5) 0.031(4) -0.008(4)
O21 0.073(3) 0.049(3) 0.061(3) -0.005(2) 0.030(3) -0.002(2)
O22 0.112(5) 0.055(3) 0.067(4) -0.001(3) 0.021(4) 0.019(3)
O23 0.079(4) 0.083(4) 0.093(4) 0.011(3) 0.049(3) 0.003(3)
O24 0.084(4) 0.072(4) 0.068(4) -0.014(3) 0.032(3) -0.004(3)
N1 0.068(4) 0.112(6) 0.053(5) 0.002(4) 0.016(4) 0.027(4)
N2 0.108(6) 0.061(5) 0.065(5) 0.012(4) 0.032(4) 0.008(4)
N3 0.084(5) 0.061(4) 0.110(6) -0.016(4) 0.052(5) -0.028(4)
N4 0.084(5) 0.104(6) 0.071(6) 0.013(4) 0.018(4) 0.027(4)
N5 0.087(5) 0.057(4) 0.101(6) -0.017(4) 0.050(4) -0.020(4)
N6 0.120(6) 0.050(4) 0.067(5) 0.004(3) 0.040(4) 0.005(4)
N7 0.055(4) 0.061(4) 0.063(4) -0.006(3) 0.025(3) -0.007(3)
N8 0.042(3) 0.078(5) 0.072(5) 0.002(4) 0.018(3) 0.004(3)
N9 0.047(3) 0.057(4) 0.064(4) -0.004(3) 0.014(3) 0.011(3)
N10 0.046(3) 0.044(3) 0.058(4) -0.002(3) 0.014(3) -0.002(3)
C1 0.043(4) 0.049(5) 0.079(6) 0.002(4) 0.020(4) -0.004(3)
C2 0.057(5) 0.072(5) 0.095(7) 0.016(5) 0.033(5) 0.015(4)
C3 0.106(8) 0.143(10) 0.083(8) -0.002(6) 0.044(6) 0.015(7)
C4 0.134(10) 0.149(12) 0.111(10) -0.045(9) 0.012(8) -0.004(9)
C7 0.072(6) 0.061(6) 0.104(7) -0.003(5) 0.038(5) -0.004(4)
C8 0.112(8) 0.057(5) 0.107(8) 0.000(5) 0.042(7) -0.018(5)
C9 0.075(6) 0.117(9) 0.088(7) -0.009(6) 0.038(5) -0.040(6)
C10 0.059(5) 0.091(7) 0.053(5) -0.004(4) 0.010(4) -0.012(5)
C11 0.047(4) 0.079(6) 0.051(5) -0.006(4) 0.021(4) -0.008(4)
C12 0.041(5) 0.146(10) 0.069(6) 0.003(6) 0.021(4) -0.025(5)
C13 0.035(5) 0.153(10) 0.077(7) -0.010(6) 0.019(4) 0.007(6)
C14 0.044(5) 0.118(8) 0.068(6) -0.016(5) 0.021(4) 0.003(5)
C15 0.044(4) 0.089(6) 0.051(5) -0.011(4) 0.016(4) 0.001(4)
C16 0.057(6) 0.125(9) 0.109(8) -0.028(7) 0.025(6) 0.031(6)
C17 0.060(6) 0.100(8) 0.152(11) -0.020(7) 0.026(7) 0.021(6)
C18 0.054(5) 0.079(6) 0.115(8) 0.003(5) 0.024(5) 0.022(5)
C19 0.071(5) 0.041(5) 0.084(6) -0.006(4) 0.023(4) -0.008(4)
C20 0.091(7) 0.043(5) 0.101(7) -0.001(4) 0.021(6) -0.009(4)
C21 0.069(6) 0.067(6) 0.071(7) 0.027(5) 0.013(5) 0.000(4)
C22 0.107(7) 0.061(6) 0.103(8) 0.026(5) 0.022(6) 0.007(5)
C23 0.194(14) 0.130(11) 0.113(11) -0.010(8) -0.023(10) 0.004(9)
C24 0.141(15) 0.407(32) 0.331(28) -0.141(24) 0.166(18) -0.062(18)
C25 0.104(7) 0.058(6) 0.075(6) 0.022(5) 0.017(6) -0.021(5)
C26 0.069(6) 0.088(7) 0.059(5) 0.004(4) 0.021(4) -0.022(5)
C27 0.051(4) 0.052(4) 0.058(5) 0.003(4) 0.016(4) -0.013(4)
C28 0.098(8) 0.122(10) 0.099(8) 0.016(7) 0.042(7) -0.038(7)
C29 0.070(6) 0.147(11) 0.091(8) 0.005(7) 0.045(6) -0.027(7)
C30 0.045(4) 0.079(6) 0.050(5) 0.001(4) 0.018(4) 0.000(4)
C31 0.094(6) 0.040(4) 0.074(6) -0.010(4) 0.036(5) -0.018(4)
C32 0.157(10) 0.062(6) 0.127(9) -0.033(6) 0.088(8) -0.033(6)
C33 0.125(12) 0.150(14) 0.267(20) 0.048(14) 0.047(12) -0.032(11)
C34 0.293(19) 0.131(11) 0.201(16) 0.038(11) 0.191(15) 0.029(11)
C35 0.054(5) 0.116(8) 0.062(6) -0.016(5) 0.020(4) 0.000(5)
C36 0.065(6) 0.165(12) 0.104(9) -0.030(8) 0.041(6) 0.012(7)
C37 0.077(7) 0.101(8) 0.115(9) -0.018(7) 0.029(6) 0.035(6)
C38 0.066(5) 0.068(6) 0.095(7) -0.016(5) 0.018(5) 0.015(4)
C41 0.057(5) 0.057(5) 0.094(8) 0.006(5) 0.035(5) -0.007(4)
C42 0.066(6) 0.083(6) 0.116(8) 0.019(6) 0.036(6) 0.020(5)
C43 0.198(19) 0.283(28) 0.123(15) 0.004(17) -0.067(13) -0.031(19)
C44 0.205(17) 0.187(18) 0.224(20) -0.063(15) 0.144(15) -0.065(14)
C51 0.064(5) 0.056(5) 0.050(5) 0.005(4) 0.017(4) -0.005(4)
C52 0.090(6) 0.064(5) 0.081(6) -0.015(4) 0.041(5) -0.008(4)
C53 0.166(11) 0.135(10) 0.119(10) -0.010(8) 0.079(9) -0.019(8)
C54 0.131(12) 0.164(14) 0.185(16) 0.049(12) -0.021(11) -0.013(10)
C61 0.071(6) 0.052(5) 0.087(7) 0.015(5) 0.025(5) 0.008(4)
C62 0.108(7) 0.066(6) 0.077(7) 0.000(5) 0.024(6) 0.016(5)
C63 0.085(7) 0.145(10) 0.136(10) 0.019(8) 0.066(7) 0.019(7)
C64 0.115(8) 0.101(7) 0.070(7) -0.009(5) 0.029(6) 0.019(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sm1 O1 2.342(5) . ?
Sm1 O9 2.358(5) . ?
Sm1 O5 2.370(5) . ?
Sm1 O6 2.418(5) . ?
Sm1 O10 2.420(5) . ?
Sm1 O2 2.426(5) . ?
Sm1 N10 2.573(5) . ?
Sm1 N9 2.592(6) . ?
Sm2 O21 2.343(5) . ?
Sm2 O17 2.351(5) . ?
Sm2 O13 2.353(5) . ?
Sm2 O22 2.407(6) . ?
Sm2 O14 2.436(5) . ?
Sm2 O18 2.452(5) . ?
Sm2 N8 2.582(6) . ?
Sm2 N7 2.606(6) . ?
Cl1 Cl3A 0.67(3) . ?
Cl1 C2 1.774(7) . ?
Cl2 Cl1A 0.63(3) . ?
Cl2 C2 1.734(7) . ?
Cl2 Cl2A 2.45(2) . ?
Cl3 Cl2A 0.78(3) . ?
Cl3 C2 1.745(7) . ?
Cl3 Cl3A 2.38(3) . ?
Cl1A C2 1.739(9) . ?
Cl2A C2 1.735(9) . ?
Cl3A C2 1.711(9) . ?
Cl4 Cl6A 1.13(4) . ?
Cl4 C22 1.738(7) . ?
Cl4 Cl4A 2.07(3) . ?
Cl5 Cl5A 1.27(5) . ?
Cl5 C22 1.748(7) . ?
Cl5 Cl6A 2.11(3) . ?
Cl6 Cl4A 1.36(4) . ?
Cl6 C22 1.750(7) . ?
Cl6 Cl5A 1.91(4) . ?
Cl4A C22 1.728(9) . ?
Cl5A C22 1.734(9) . ?
Cl6A C22 1.733(9) . ?
Cl7 Cl7A 0.81(2) . ?
Cl7 C32 1.777(8) . ?
Cl8 Cl9A 0.79(2) . ?
Cl8 C32 1.701(8) . ?
Cl8 Cl7A 2.30(2) . ?
Cl9 Cl8A 0.52(3) . ?
Cl9 C32 1.733(8) . ?
Cl7A C32 1.717(8) . ?
Cl8A C32 1.721(9) . ?
Cl9A C32 1.791(9) . ?
Cl10 Cl2B 0.52(3) . ?
Cl10 C42 1.748(10) . ?
Cl11 Cl1B 0.51(4) . ?
Cl11 C42 1.749(9) . ?
Cl12 Cl3B 0.59(4) . ?
Cl12 C42 1.737(10) . ?
Cl1B C42 1.752(8) . ?
Cl2B C42 1.749(8) . ?
Cl3B C42 1.751(8) . ?
Cl13 C52 1.753(9) . ?
Cl14 C52 1.742(8) . ?
Cl15 C52 1.742(8) . ?
Cl4B C52 1.737(9) . ?
Cl5B C52 1.742(8) . ?
Cl6B C52 1.761(8) . ?
Cl16 Cl9B 1.01(4) . ?
Cl16 C62 1.758(7) . ?
Cl16 Cl8B 2.29(3) . ?
Cl17 Cl7B 1.04(3) . ?
Cl17 C62 1.739(7) . ?
Cl17 Cl9B 2.15(3) . ?
Cl18 Cl8B 0.80(3) . ?
Cl18 C62 1.727(7) . ?
Cl18 Cl7B 2.34(2) . ?
Cl7B C62 1.764(9) . ?
Cl8B C62 1.740(9) . ?
Cl9B C62 1.713(9) . ?
P1 O1 1.477(5) . ?
P1 O4 1.553(7) . ?
P1 O3 1.554(7) . ?
P1 N1 1.602(7) . ?
P2 O5 1.468(5) . ?
P2 O8 1.518(7) . ?
P2 O7 1.549(6) . ?
P2 N2 1.592(7) . ?
P3 O9 1.479(5) . ?
P3 O11 1.525(8) . ?
P3 O12 1.550(8) . ?
P3 N3 1.601(7) . ?
P4 O13 1.459(6) . ?
P4 O15 1.488(14) . ?
P4 O16 1.534(12) . ?
P4 N4 1.604(8) . ?
P5 O17 1.482(5) . ?
P5 O20 1.548(7) . ?
P5 O19 1.577(7) . ?
P5 N5 1.608(7) . ?
P6 O21 1.474(5) . ?
P6 O24 1.560(5) . ?
P6 O23 1.564(5) . ?
P6 N6 1.607(7) . ?
O2 C1 1.227(9) . ?
O3 C3 1.406(10) . ?
O4 C4 1.425(13) . ?
O6 C21 1.264(10) . ?
O7 C23 1.390(11) . ?
O8 C24 1.20(2) . ?
O10 C31 1.234(8) . ?
O11 C33 1.288(13) . ?
O12 C34 1.363(13) . ?
O14 C41 1.254(10) . ?
O15 C43 1.24(2) . ?
O16 C44 1.09(2) . ?
O18 C51 1.228(8) . ?
O19 C53 1.385(11) . ?
O20 C54 1.295(12) . ?
O22 C61 1.249(10) . ?
O23 C63 1.412(10) . ?
O24 C64 1.433(9) . ?
N1 C1 1.295(9) . ?
N2 C21 1.281(10) . ?
N3 C31 1.295(9) . ?
N4 C41 1.297(10) . ?
N5 C51 1.293(9) . ?
N6 C61 1.294(10) . ?
N7 C7 1.320(9) . ?
N7 C11 1.374(8) . ?
N8 C18 1.335(9) . ?
N8 C15 1.357(9) . ?
N9 C38 1.320(9) . ?
N9 C30 1.368(9) . ?
N10 C19 1.333(8) . ?
N10 C27 1.350(8) . ?
C1 C2 1.574(9) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C7 C8 1.405(11) . ?
C7 H7A 0.96 . ?
C8 C9 1.357(12) . ?
C8 H8A 0.96 . ?
C9 C10 1.389(12) . ?
C9 H9A 0.96 . ?
C10 C11 1.405(10) . ?
C10 C12 1.409(12) . ?
C11 C15 1.425(10) . ?
C12 C13 1.324(12) . ?
C12 H12A 0.96 . ?
C13 C14 1.443(13) . ?
C13 H13A 0.96 . ?
C14 C16 1.397(12) . ?
C14 C15 1.420(10) . ?
C16 C17 1.332(13) . ?
C16 H16A 0.96 . ?
C17 C18 1.378(12) . ?
C17 H17A 0.96 . ?
C18 H18A 0.96 . ?
C19 C20 1.389(10) . ?
C19 H19A 0.96 . ?
C20 C25 1.324(11) . ?
C20 H20A 0.96 . ?
C21 C22 1.564(10) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C26 1.415(12) . ?
C25 H25A 0.96 . ?
C26 C28 1.403(13) . ?
C26 C27 1.416(10) . ?
C27 C30 1.413(10) . ?
C28 C29 1.320(13) . ?
C28 H28A 0.96 . ?
C29 C35 1.435(13) . ?
C29 H29A 0.96 . ?
C30 C35 1.416(10) . ?
C31 C32 1.578(10) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 C36 1.404(14) . ?
C36 C37 1.337(14) . ?
C36 H36A 0.96 . ?
C37 C38 1.400(12) . ?
C37 H37A 0.96 . ?
C38 H38A 0.96 . ?
C41 C42 1.575(10) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C51 C52 1.590(10) . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C61 C62 1.576(10) . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 H64A 0.96 . ?
C64 H64B 0.96 . ?
C64 H64C 0.96 . ?

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
O1 Sm1 O9 108.4(2) . . ?
O1 Sm1 O5 146.2(2) . . ?
O9 Sm1 O5 82.1(2) . . ?
O1 Sm1 O6 138.8(2) . . ?
O9 Sm1 O6 85.9(2) . . ?
O5 Sm1 O6 72.3(2) . . ?
O1 Sm1 O10 73.0(2) . . ?
O9 Sm1 O10 72.1(2) . . ?
O5 Sm1 O10 139.7(2) . . ?
O6 Sm1 O10 75.4(2) . . ?
O1 Sm1 O2 72.5(2) . . ?
O9 Sm1 O2 76.0(2) . . ?
O5 Sm1 O2 79.5(2) . . ?
O6 Sm1 O2 148.3(2) . . ?
O10 Sm1 O2 121.5(2) . . ?
O1 Sm1 N10 80.4(2) . . ?
O9 Sm1 N10 146.8(2) . . ?
O5 Sm1 N10 74.8(2) . . ?
O6 Sm1 N10 108.8(2) . . ?
O10 Sm1 N10 139.6(2) . . ?
O2 Sm1 N10 76.5(2) . . ?
O1 Sm1 N9 73.4(2) . . ?
O9 Sm1 N9 150.0(2) . . ?
O5 Sm1 N9 113.5(2) . . ?
O6 Sm1 N9 75.8(2) . . ?
O10 Sm1 N9 80.4(2) . . ?
O2 Sm1 N9 130.3(2) . . ?
N10 Sm1 N9 62.9(2) . . ?
O21 Sm2 O17 95.4(2) . . ?
O21 Sm2 O13 140.1(2) . . ?
O17 Sm2 O13 100.3(2) . . ?
O21 Sm2 O22 72.3(2) . . ?
O17 Sm2 O22 78.9(2) . . ?
O13 Sm2 O22 146.7(2) . . ?
O21 Sm2 O14 75.9(2) . . ?
O17 Sm2 O14 75.1(2) . . ?
O13 Sm2 O14 73.2(2) . . ?
O22 Sm2 O14 136.3(2) . . ?
O21 Sm2 O18 146.4(2) . . ?
O17 Sm2 O18 72.8(2) . . ?
O13 Sm2 O18 73.5(2) . . ?
O22 Sm2 O18 74.5(2) . . ?
O14 Sm2 O18 127.9(2) . . ?
O21 Sm2 N8 102.3(2) . . ?
O17 Sm2 N8 142.3(2) . . ?
O13 Sm2 N8 87.1(2) . . ?
O22 Sm2 N8 75.3(2) . . ?
O14 Sm2 N8 141.4(2) . . ?
O18 Sm2 N8 74.1(2) . . ?
O21 Sm2 N7 74.0(2) . . ?
O17 Sm2 N7 154.7(2) . . ?
O13 Sm2 N7 76.3(2) . . ?
O22 Sm2 N7 117.8(2) . . ?
O14 Sm2 N7 79.9(2) . . ?
O18 Sm2 N7 128.1(2) . . ?
N8 Sm2 N7 63.1(2) . . ?
Cl3A Cl1 C2 73.6(11) . . ?
Cl1A Cl2 C2 80.0(11) . . ?
Cl1A Cl2 Cl2A 124.9(13) . . ?
C2 Cl2 Cl2A 45.2(6) . . ?
Cl2A Cl3 C2 76.4(9) . . ?
Cl2A Cl3 Cl3A 121.8(10) . . ?
C2 Cl3 Cl3A 45.8(6) . . ?
Cl2 Cl1A C2 79.2(12) . . ?
Cl3 Cl2A C2 77.8(11) . . ?
Cl3 Cl2A Cl2 110.8(13) . . ?
C2 Cl2A Cl2 45.1(5) . . ?
Cl1 Cl3A C2 84.2(11) . . ?
Cl1 Cl3A Cl3 126.6(14) . . ?
C2 Cl3A Cl3 47.0(6) . . ?
Cl6A Cl4 C22 70.7(8) . . ?
Cl6A Cl4 Cl4A 123.7(8) . . ?
C22 Cl4 Cl4A 53.0(7) . . ?
Cl5A Cl5 C22 68.0(10) . . ?
Cl5A Cl5 Cl6A 113.9(8) . . ?
C22 Cl5 Cl6A 52.4(7) . . ?
Cl4A Cl6 C22 66.1(8) . . ?
Cl4A Cl6 Cl5A 121.3(8) . . ?
C22 Cl6 Cl5A 56.3(8) . . ?
Cl6 Cl4A C22 67.8(9) . . ?
Cl6 Cl4A Cl4 110.1(8) . . ?
C22 Cl4A Cl4 53.5(7) . . ?
Cl5 Cl5A C22 69.2(9) . . ?
Cl5 Cl5A Cl6 124.8(8) . . ?
C22 Cl5A Cl6 57.1(8) . . ?
Cl4 Cl6A C22 71.2(8) . . ?
Cl4 Cl6A Cl5 117.9(10) . . ?
C22 Cl6A Cl5 53.1(8) . . ?
Cl7A Cl7 C32 72.4(8) . . ?
Cl9A Cl8 C32 83.5(10) . . ?
Cl9A Cl8 Cl7A 129.7(12) . . ?
C32 Cl8 Cl7A 48.1(4) . . ?
Cl8A Cl9 C32 80.0(14) . . ?
Cl7 Cl7A C32 80.7(9) . . ?
Cl7 Cl7A Cl8 128.2(9) . . ?
C32 Cl7A Cl8 47.5(4) . . ?
Cl9 Cl8A C32 82.6(14) . . ?
Cl8 Cl9A C32 70.7(8) . . ?
Cl2B Cl10 C42 81.6(15) . . ?
Cl1B Cl11 C42 81.8(15) . . ?
Cl3B Cl12 C42 81.6(13) . . ?
Cl11 Cl1B C42 81.3(15) . . ?
Cl10 Cl2B C42 81.3(15) . . ?
Cl12 Cl3B C42 78.9(14) . . ?
Cl9B Cl16 C62 70.7(9) . . ?
Cl9B Cl16 Cl8B 115.2(9) . . ?
C62 Cl16 Cl8B 48.7(5) . . ?
Cl7B Cl17 C62 74.1(7) . . ?
Cl7B Cl17 Cl9B 124.6(9) . . ?
C62 Cl17 Cl9B 51.0(7) . . ?
Cl8B Cl18 C62 77.5(11) . . ?
Cl8B Cl18 Cl7B 120.6(13) . . ?
C62 Cl18 Cl7B 48.6(5) . . ?
Cl17 Cl7B C62 71.5(9) . . ?
Cl17 Cl7B Cl18 110.5(9) . . ?
C62 Cl7B Cl18 47.3(5) . . ?
Cl18 Cl8B C62 75.8(8) . . ?
Cl18 Cl8B Cl16 123.7(11) . . ?
C62 Cl8B Cl16 49.4(7) . . ?
Cl16 Cl9B C62 75.6(10) . . ?
Cl16 Cl9B Cl17 121.6(11) . . ?
C62 Cl9B Cl17 52.0(7) . . ?
O1 P1 O4 111.3(4) . . ?
O1 P1 O3 113.1(3) . . ?
O4 P1 O3 101.9(4) . . ?
O1 P1 N1 117.6(3) . . ?
O4 P1 N1 107.1(4) . . ?
O3 P1 N1 104.3(4) . . ?
O5 P2 O8 112.9(4) . . ?
O5 P2 O7 106.7(3) . . ?
O8 P2 O7 105.9(4) . . ?
O5 P2 N2 119.3(3) . . ?
O8 P2 N2 102.9(4) . . ?
O7 P2 N2 108.3(4) . . ?
O9 P3 O11 112.2(4) . . ?
O9 P3 O12 112.0(4) . . ?
O11 P3 O12 100.0(6) . . ?
O9 P3 N3 118.7(3) . . ?
O11 P3 N3 107.7(5) . . ?
O12 P3 N3 104.2(4) . . ?
O13 P4 O15 113.6(5) . . ?
O13 P4 O16 109.0(7) . . ?
O15 P4 O16 101.4(11) . . ?
O13 P4 N4 119.0(4) . . ?
O15 P4 N4 103.9(6) . . ?
O16 P4 N4 108.4(5) . . ?
O17 P5 O20 111.7(4) . . ?
O17 P5 O19 113.5(4) . . ?
O20 P5 O19 100.1(4) . . ?
O17 P5 N5 117.9(3) . . ?
O20 P5 N5 107.6(4) . . ?
O19 P5 N5 104.3(4) . . ?
O21 P6 O24 106.7(3) . . ?
O21 P6 O23 112.9(3) . . ?
O24 P6 O23 107.2(3) . . ?
O21 P6 N6 118.2(3) . . ?
O24 P6 N6 108.4(3) . . ?
O23 P6 N6 103.0(3) . . ?
P1 O1 Sm1 137.3(3) . . ?
C1 O2 Sm1 138.0(5) . . ?
C3 O3 P1 123.7(6) . . ?
C4 O4 P1 117.2(7) . . ?
P2 O5 Sm1 133.3(3) . . ?
C21 O6 Sm1 132.9(5) . . ?
C23 O7 P2 123.9(7) . . ?
C24 O8 P2 131.5(10) . . ?
P3 O9 Sm1 135.9(3) . . ?
C31 O10 Sm1 139.0(5) . . ?
C33 O11 P3 128.9(9) . . ?
C34 O12 P3 123.4(7) . . ?
P4 O13 Sm2 134.7(3) . . ?
C41 O14 Sm2 134.2(5) . . ?
C43 O15 P4 129.4(12) . . ?
C44 O16 P4 141.9(14) . . ?
P5 O17 Sm2 135.5(3) . . ?
C51 O18 Sm2 137.3(5) . . ?
C53 O19 P5 121.6(7) . . ?
C54 O20 P5 123.1(9) . . ?
P6 O21 Sm2 132.3(3) . . ?
C61 O22 Sm2 138.1(5) . . ?
C63 O23 P6 119.5(5) . . ?
C64 O24 P6 122.8(5) . . ?
C1 N1 P1 122.3(6) . . ?
C21 N2 P2 122.1(6) . . ?
C31 N3 P3 122.3(5) . . ?
C41 N4 P4 122.3(6) . . ?
C51 N5 P5 122.8(5) . . ?
C61 N6 P6 121.1(6) . . ?
C7 N7 C11 117.6(7) . . ?
C7 N7 Sm2 123.3(5) . . ?
C11 N7 Sm2 119.0(5) . . ?
C18 N8 C15 118.1(7) . . ?
C18 N8 Sm2 121.0(5) . . ?
C15 N8 Sm2 120.5(5) . . ?
C38 N9 C30 117.5(7) . . ?
C38 N9 Sm1 122.7(5) . . ?
C30 N9 Sm1 119.0(4) . . ?
C19 N10 C27 117.8(6) . . ?
C19 N10 Sm1 121.9(5) . . ?
C27 N10 Sm1 120.1(4) . . ?
O2 C1 N1 131.8(7) . . ?
O2 C1 C2 115.5(7) . . ?
N1 C1 C2 112.7(7) . . ?
C1 C2 Cl3A 110.4(9) . . ?
C1 C2 Cl2 110.3(5) . . ?
Cl3A C2 Cl2 125.4(10) . . ?
C1 C2 Cl2A 105.1(8) . . ?
Cl3A C2 Cl2A 112.7(7) . . ?
Cl2 C2 Cl2A 89.7(11) . . ?
C1 C2 Cl1A 105.6(9) . . ?
Cl3A C2 Cl1A 112.2(7) . . ?
Cl2 C2 Cl1A 20.8(9) . . ?
Cl2A C2 Cl1A 110.4(7) . . ?
C1 C2 Cl3 113.2(5) . . ?
Cl3A C2 Cl3 87.1(11) . . ?
Cl2 C2 Cl3 108.2(5) . . ?
Cl2A C2 Cl3 25.8(12) . . ?
Cl1A C2 Cl3 126.8(9) . . ?
C1 C2 Cl1 108.9(5) . . ?
Cl3A C2 Cl1 22.2(10) . . ?
Cl2 C2 Cl1 108.7(5) . . ?
Cl2A C2 Cl1 131.9(11) . . ?
Cl1A C2 Cl1 92.2(9) . . ?
Cl3 C2 Cl1 107.4(4) . . ?
O3 C3 H3A 109.1(5) . . ?
O3 C3 H3B 109.5(5) . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.8(5) . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 H4A 110.5(5) . . ?
O4 C4 H4B 108.5(6) . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.3(6) . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N7 C7 C8 123.0(8) . . ?
N7 C7 H7A 118.8(4) . . ?
C8 C7 H7A 118.1(6) . . ?
C9 C8 C7 118.2(9) . . ?
C9 C8 H8A 120.0(6) . . ?
C7 C8 H8A 121.8(6) . . ?
C8 C9 C10 122.0(8) . . ?
C8 C9 H9A 119.6(6) . . ?
C10 C9 H9A 118.4(5) . . ?
C9 C10 C11 115.8(8) . . ?
C9 C10 C12 124.3(9) . . ?
C11 C10 C12 119.9(9) . . ?
N7 C11 C10 123.3(8) . . ?
N7 C11 C15 118.3(7) . . ?
C10 C11 C15 118.4(7) . . ?
C13 C12 C10 122.4(9) . . ?
C13 C12 H12A 118.6(5) . . ?
C10 C12 H12A 119.0(6) . . ?
C12 C13 C14 120.8(8) . . ?
C12 C13 H13A 120.0(5) . . ?
C14 C13 H13A 119.2(6) . . ?
C16 C14 C15 117.4(9) . . ?
C16 C14 C13 124.7(9) . . ?
C15 C14 C13 117.8(9) . . ?
N8 C15 C14 121.4(8) . . ?
N8 C15 C11 117.9(6) . . ?
C14 C15 C11 120.7(8) . . ?
C17 C16 C14 120.1(9) . . ?
C17 C16 H16A 120.2(6) . . ?
C14 C16 H16A 119.7(6) . . ?
C16 C17 C18 120.2(10) . . ?
C16 C17 H17A 120.0(6) . . ?
C18 C17 H17A 119.7(7) . . ?
N8 C18 C17 122.8(9) . . ?
N8 C18 H18A 117.6(5) . . ?
C17 C18 H18A 119.6(7) . . ?
N10 C19 C20 123.7(8) . . ?
N10 C19 H19A 118.0(4) . . ?
C20 C19 H19A 118.3(5) . . ?
C25 C20 C19 119.2(8) . . ?
C25 C20 H20A 120.1(5) . . ?
C19 C20 H20A 120.7(5) . . ?
O6 C21 N2 130.4(8) . . ?
O6 C21 C22 112.5(8) . . ?
N2 C21 C22 117.1(8) . . ?
C21 C22 Cl4A 101.4(8) . . ?
C21 C22 Cl6A 107.8(8) . . ?
Cl4A C22 Cl6A 111.5(7) . . ?
C21 C22 Cl5A 112.2(9) . . ?
Cl4A C22 Cl5A 111.8(7) . . ?
Cl6A C22 Cl5A 111.6(7) . . ?
C21 C22 Cl4 114.3(6) . . ?
Cl4A C22 Cl4 73.5(13) . . ?
Cl6A C22 Cl4 38.1(12) . . ?
Cl5A C22 Cl4 130.8(9) . . ?
C21 C22 Cl5 105.8(5) . . ?
Cl4A C22 Cl5 148.6(11) . . ?
Cl6A C22 Cl5 74.5(14) . . ?
Cl5A C22 Cl5 42.8(16) . . ?
Cl4 C22 Cl5 108.1(5) . . ?
C21 C22 Cl6 110.7(5) . . ?
Cl4A C22 Cl6 46.1(14) . . ?
Cl6A C22 Cl6 138.6(9) . . ?
Cl5A C22 Cl6 66.6(15) . . ?
Cl4 C22 Cl6 109.4(5) . . ?
Cl5 C22 Cl6 108.3(5) . . ?
O7 C23 H23A 108.7(6) . . ?
O7 C23 H23B 110.7(6) . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.0(7) . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 118.4(9) . . ?
O8 C24 H24B 107.1(10) . . ?
H24A C24 H24B 109.5 . . ?
O8 C24 H24C 102.5(10) . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 120.3(8) . . ?
C20 C25 H25A 119.9(5) . . ?
C26 C25 H25A 119.8(5) . . ?
C28 C26 C25 123.4(9) . . ?
C28 C26 C27 119.3(9) . . ?
C25 C26 C27 117.2(8) . . ?
N10 C27 C30 118.5(6) . . ?
N10 C27 C26 121.7(7) . . ?
C30 C27 C26 119.7(7) . . ?
C29 C28 C26 121.1(10) . . ?
C29 C28 H28A 120.8(6) . . ?
C26 C28 H28A 118.1(7) . . ?
C28 C29 C35 122.6(9) . . ?
C28 C29 H29A 118.4(6) . . ?
C35 C29 H29A 119.0(6) . . ?
N9 C30 C27 117.8(6) . . ?
N9 C30 C35 122.5(8) . . ?
C27 C30 C35 119.7(8) . . ?
O10 C31 N3 130.1(7) . . ?
O10 C31 C32 113.9(7) . . ?
N3 C31 C32 116.0(6) . . ?
C31 C32 Cl8 108.9(6) . . ?
C31 C32 Cl7A 116.5(8) . . ?
Cl8 C32 Cl7A 84.4(7) . . ?
C31 C32 Cl8A 105.9(11) . . ?
Cl8 C32 Cl8A 128.0(11) . . ?
Cl7A C32 Cl8A 112.6(8) . . ?
C31 C32 Cl9 112.7(6) . . ?
Cl8 C32 Cl9 111.1(5) . . ?
Cl7A C32 Cl9 119.2(10) . . ?
Cl8A C32 Cl9 17.4(10) . . ?
C31 C32 Cl7 106.7(6) . . ?
Cl8 C32 Cl7 111.2(5) . . ?
Cl7A C32 Cl7 26.8(8) . . ?
Cl8A C32 Cl7 93.9(10) . . ?
Cl9 C32 Cl7 106.2(5) . . ?
C31 C32 Cl9A 102.3(8) . . ?
Cl8 C32 Cl9A 25.8(7) . . ?
Cl7A C32 Cl9A 109.3(6) . . ?
Cl8A C32 Cl9A 109.6(7) . . ?
Cl9 C32 Cl9A 92.3(10) . . ?
Cl7 C32 Cl9A 135.6(7) . . ?
O11 C33 H33A 110.7(7) . . ?
O11 C33 H33B 109.6(10) . . ?
H33A C33 H33B 109.5 . . ?
O11 C33 H33C 108.1(9) . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12 C34 H34A 109.3(6) . . ?
O12 C34 H34B 112.6(8) . . ?
H34A C34 H34B 109.5 . . ?
O12 C34 H34C 106.4(7) . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C30 116.5(9) . . ?
C36 C35 C29 125.9(10) . . ?
C30 C35 C29 117.6(9) . . ?
C37 C36 C35 120.8(10) . . ?
C37 C36 H36A 119.9(6) . . ?
C35 C36 H36A 119.4(6) . . ?
C36 C37 C38 119.3(10) . . ?
C36 C37 H37A 119.8(6) . . ?
C38 C37 H37A 120.9(6) . . ?
N9 C38 C37 123.4(9) . . ?
N9 C38 H38A 118.3(5) . . ?
C37 C38 H38A 118.4(6) . . ?
O14 C41 N4 131.0(8) . . ?
O14 C41 C42 113.5(8) . . ?
N4 C41 C42 115.4(8) . . ?
C41 C42 Cl12 106.8(12) . . ?
C41 C42 Cl10 110.8(10) . . ?
Cl12 C42 Cl10 110.5(8) . . ?
C41 C42 Cl11 109.0(11) . . ?
Cl12 C42 Cl11 110.2(8) . . ?
Cl10 C42 Cl11 109.5(7) . . ?
C41 C42 Cl2B 105.8(6) . . ?
Cl12 C42 Cl2B 127.1(12) . . ?
Cl10 C42 Cl2B 17.1(10) . . ?
Cl11 C42 Cl2B 96.9(10) . . ?
C41 C42 Cl3B 109.5(6) . . ?
Cl12 C42 Cl3B 19.6(12) . . ?
Cl10 C42 Cl3B 92.0(10) . . ?
Cl11 C42 Cl3B 124.7(13) . . ?
Cl2B C42 Cl3B 109.0(6) . . ?
C41 C42 Cl1B 114.6(7) . . ?
Cl12 C42 Cl1B 93.4(13) . . ?
Cl10 C42 Cl1B 118.7(10) . . ?
Cl11 C42 Cl1B 16.9(13) . . ?
Cl2B C42 Cl1B 109.2(5) . . ?
Cl3B C42 Cl1B 108.6(5) . . ?
O15 C43 H43A 113.1(10) . . ?
O15 C43 H43B 112.4(13) . . ?
H43A C43 H43B 109.5 . . ?
O15 C43 H43C 102.7(15) . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C44 H44A 110.1(11) . . ?
O16 C44 H44B 113.6(13) . . ?
H44A C44 H44B 109.5 . . ?
O16 C44 H44C 104.5(16) . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O18 C51 N5 131.7(7) . . ?
O18 C51 C52 116.1(6) . . ?
N5 C51 C52 112.1(6) . . ?
C51 C52 Cl4B 111.0(8) . . ?
C51 C52 Cl5B 109.9(6) . . ?
Cl4B C52 Cl5B 110.4(6) . . ?
C51 C52 Cl14 108.7(7) . . ?
Cl4B C52 Cl14 120.2(9) . . ?
Cl5B C52 Cl14 11.3(8) . . ?
C51 C52 Cl15 110.5(7) . . ?
Cl4B C52 Cl15 95.8(10) . . ?
Cl5B C52 Cl15 118.5(8) . . ?
Cl14 C52 Cl15 109.9(6) . . ?
C51 C52 Cl13 109.9(7) . . ?
Cl4B C52 Cl13 14.9(10) . . ?
Cl5B C52 Cl13 97.8(8) . . ?
Cl14 C52 Cl13 108.3(6) . . ?
Cl15 C52 Cl13 109.4(6) . . ?
C51 C52 Cl6B 107.5(6) . . ?
Cl4B C52 Cl6B 109.1(6) . . ?
Cl5B C52 Cl6B 108.8(6) . . ?
Cl14 C52 Cl6B 99.1(7) . . ?
Cl15 C52 Cl6B 13.8(9) . . ?
Cl13 C52 Cl6B 122.2(10) . . ?
O19 C53 H53A 109.9(6) . . ?
O19 C53 H53B 109.6(6) . . ?
H53A C53 H53B 109.5 . . ?
O19 C53 H53C 108.9(5) . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O20 C54 H54A 110.7(7) . . ?
O20 C54 H54B 106.8(9) . . ?
H54A C54 H54B 109.5 . . ?
O20 C54 H54C 110.9(7) . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O22 C61 N6 130.8(7) . . ?
O22 C61 C62 113.8(7) . . ?
N6 C61 C62 115.4(8) . . ?
C61 C62 Cl9B 105.7(10) . . ?
C61 C62 Cl18 109.4(6) . . ?
Cl9B C62 Cl18 134.7(12) . . ?
C61 C62 Cl17 114.5(6) . . ?
Cl9B C62 Cl17 77.0(13) . . ?
Cl18 C62 Cl17 111.9(5) . . ?
C61 C62 Cl8B 111.8(10) . . ?
Cl9B C62 Cl8B 112.3(7) . . ?
Cl18 C62 Cl8B 26.7(10) . . ?
Cl17 C62 Cl8B 127.7(9) . . ?
C61 C62 Cl16 106.0(5) . . ?
Cl9B C62 Cl16 33.7(14) . . ?
Cl18 C62 Cl16 107.7(4) . . ?
Cl17 C62 Cl16 107.0(5) . . ?
Cl8B C62 Cl16 81.8(11) . . ?
C61 C62 Cl7B 108.1(8) . . ?
Cl9B C62 Cl7B 111.1(7) . . ?
Cl18 C62 Cl7B 84.1(9) . . ?
Cl17 C62 Cl7B 34.4(11) . . ?
Cl8B C62 Cl7B 107.8(7) . . ?
Cl16 C62 Cl7B 137.5(11) . . ?
O23 C63 H63A 110.2(4) . . ?
O23 C63 H63B 107.9(5) . . ?
H63A C63 H63B 109.5 . . ?
O23 C63 H63C 110.3(5) . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O24 C64 H64A 109.1(5) . . ?
O24 C64 H64B 109.4(4) . . ?
H64A C64 H64B 109.5 . . ?
O24 C64 H64C 109.9(4) . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.090