#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214341.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_7214341
loop_
_publ_author_name
'Henkelis, James J.'
'Ronson, Tanya K.'
'Hardie, Michaele J.'
_publ_section_title
;
 Lanthanide coordination polymers with pyridyl-N-oxide or carboxylate
 functionalised host ligands
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3688
_journal_paper_doi               10.1039/c3ce40776d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C61.5 H78.5 Cl6 N9.5 O18.5 Sm2'
_chemical_formula_weight         1760.24
_chemical_name_systematic
; 
 [Chlorotrisdimethylformamide{(+-)-2,7,12-trimethoxy-
3,8,13-tris(4-N-oxide-pyridyloxy)-10,15-dihydro-5H-
tribenzo[a,d,g]cyclononatriene}samarium(III)
pentachlorodimethylformamidesamariumate(III) dimethylformamide 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.648(2)
_cell_angle_beta                 91.582(3)
_cell_angle_gamma                94.159(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7326(12)
_cell_length_b                   16.1047(13)
_cell_length_c                   19.7002(17)
_cell_measurement_temperature    150(2)
_cell_volume                     3911.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER X8 CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61774
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.8035
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.920
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         17431
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0504
_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)+(0.0748P)²+8.2961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                12627
_reflns_number_total             17431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40776d.txt
_cod_data_source_block           c:
_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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61.50 H78.50 Cl6 N9.50 O18.50 Sm2'
_cod_database_code               7214341
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 0.35522(2) 0.413374(16) 0.687637(14) 0.03056(8) Uani 1 1 d . . .
Cl1 Cl 0.30778(17) 0.43211(12) 0.55413(10) 0.0647(5) Uani 1 1 d . A 1
O1 O 0.4239(3) 0.1284(3) 1.0907(2) 0.0458(10) Uani 1 1 d . . .
N1 N 0.3642(4) 0.3032(3) 0.8187(3) 0.0465(12) Uani 1 1 d . . .
C1 C 0.7173(4) -0.0251(4) 1.1613(3) 0.0378(12) Uani 1 1 d . . .
H1A H 0.7612 -0.0687 1.1346 0.045 Uiso 1 1 calc R . .
H1B H 0.6585 -0.0558 1.1796 0.045 Uiso 1 1 calc R . .
Sm2 Sm 0.73750(2) 0.083148(18) 0.717584(15) 0.03585(9) Uani 1 1 d . . .
Cl2 Cl 0.69437(17) 0.24823(11) 0.73647(10) 0.0626(5) Uani 1 1 d . B 1
O2 O 0.5283(3) 0.1496(3) 0.9747(2) 0.0408(9) Uani 1 1 d . . .
N2 N 1.4419(4) 0.5011(3) 1.1962(3) 0.0415(11) Uani 1 1 d . . .
C2 C 0.6720(4) 0.0237(3) 1.1118(3) 0.0342(12) Uani 1 1 d . . .
Cl3 Cl 0.78720(16) 0.12184(13) 0.85463(9) 0.0635(5) Uani 1 1 d . B 1
O3 O 0.5382(4) 0.2822(3) 1.0462(2) 0.0595(13) Uani 1 1 d . . .
N3 N 0.5758(4) 0.3664(3) 1.5898(3) 0.0434(12) Uani 1 1 d . . .
C3 C 0.5716(4) 0.0547(4) 1.1254(3) 0.0366(12) Uani 1 1 d . . .
H3 H 0.5362 0.0446 1.1648 0.044 Uiso 1 1 calc R . .
Cl4 Cl 0.53031(12) 0.03693(12) 0.71892(9) 0.0528(4) Uani 1 1 d . B .
O4 O 0.3127(4) 0.3236(3) 0.7660(2) 0.0510(11) Uani 1 1 d . A .
N4 N 0.2075(4) 0.6492(3) 0.8193(3) 0.0501(13) Uani 1 1 d . A .
C4 C 0.5235(4) 0.0994(4) 1.0825(3) 0.0377(13) Uani 1 1 d . . .
Cl5 Cl 0.77000(13) -0.08303(10) 0.70349(9) 0.0504(4) Uani 1 1 d . B 1
O5 O 1.0676(4) 0.2565(3) 1.0122(3) 0.0631(13) Uani 1 1 d . . .
N5 N 0.0014(5) 0.3182(5) 0.6390(5) 0.079(2) Uani 1 1 d . A .
C5 C 0.5773(4) 0.1143(4) 1.0255(3) 0.0370(12) Uani 1 1 d . . .
Cl6 Cl 0.74904(14) 0.06857(11) 0.57721(8) 0.0513(4) Uani 1 1 d . B .
O6 O 1.1817(3) 0.2507(3) 1.1280(2) 0.0485(11) Uani 1 1 d . D .
N6 N 0.4048(5) 0.1568(3) 0.5287(3) 0.0539(14) Uani 1 1 d . A .
C6 C 0.6761(4) 0.0853(3) 1.0111(3) 0.0344(12) Uani 1 1 d . . .
H6 H 0.7113 0.0972 0.9722 0.041 Uiso 1 1 calc R . .
O7 O 1.0752(3) 0.3566(3) 1.1677(3) 0.0670(15) Uani 1 1 d . D .
N7 N 0.5507(7) 0.6765(5) 0.6939(4) 0.092(3) Uani 1 1 d . A .
C7 C 0.7246(4) 0.0390(3) 1.0532(3) 0.0336(12) Uani 1 1 d . . .
O8 O 1.5277(3) 0.5543(3) 1.2084(2) 0.0411(9) Uani 1 1 d . . .
C8 C 0.8297(4) 0.0043(4) 1.0302(3) 0.0379(13) Uani 1 1 d . . .
H8A H 0.8295 -0.0106 0.9785 0.045 Uiso 1 1 calc R . .
H8B H 0.8374 -0.0489 1.0462 0.045 Uiso 1 1 calc R . .
N9 N 0.9509(9) 0.5509(9) 0.6017(6) 0.070(4) Uiso 0.50 1 d PD . .
C9 C 0.9252(4) 0.0691(4) 1.0594(3) 0.0362(12) Uani 1 1 d . D .
O10 O 0.7306(4) 0.1673(3) 1.3969(2) 0.0494(11) Uani 1 1 d . . .
N10 N 0.8108(9) 0.4261(7) 0.9305(6) 0.116(3) Uiso 1 1 d . . .
C10 C 0.9512(4) 0.1316(4) 1.0222(3) 0.0396(13) Uani 1 1 d . . .
H10 H 0.9109 0.1319 0.9809 0.048 Uiso 1 1 calc R D .
O11 O 0.7587(4) 0.2932(3) 1.3649(3) 0.0667(14) Uani 1 1 d . . .
C11 C 1.0356(5) 0.1936(4) 1.0450(3) 0.0435(14) Uani 1 1 d . D .
O12 O 0.5314(3) 0.4051(3) 1.6479(2) 0.0500(11) Uani 1 1 d . . .
C12 C 1.0919(4) 0.1905(4) 1.1062(3) 0.0441(15) Uani 1 1 d . . .
O13 O 0.2551(4) 0.5191(3) 0.7622(3) 0.0592(13) Uani 1 1 d . A .
C13 C 1.0692(4) 0.1299(4) 1.1425(3) 0.0395(13) Uani 1 1 d . D .
H13 H 1.1106 0.1300 1.1834 0.047 Uiso 1 1 calc R . .
O14 O 0.1716(4) 0.3611(3) 0.6699(3) 0.0593(13) Uani 1 1 d . A .
C14 C 0.9843(4) 0.0665(4) 1.1199(3) 0.0350(12) Uani 1 1 d . . .
O15 O 0.3643(4) 0.2661(3) 0.6186(2) 0.0496(11) Uani 1 1 d . A .
C15 C 0.9613(5) 0.0030(4) 1.1641(3) 0.0415(14) Uani 1 1 d . D .
H15A H 1.0285 -0.0129 1.1821 0.050 Uiso 1 1 calc R . .
H15B H 0.9232 -0.0497 1.1349 0.050 Uiso 1 1 calc R . .
O16 O 0.4364(4) 0.5621(3) 0.6951(3) 0.0531(11) Uani 1 1 d . A .
C16 C 0.8942(5) 0.0414(4) 1.2258(3) 0.0418(13) Uani 1 1 d . . .
O17 O 0.9241(4) 0.1121(4) 0.7092(3) 0.0662(16) Uani 1 1 d . B .
C17 C 0.9481(5) 0.0926(5) 1.2860(4) 0.063(2) Uani 1 1 d . C .
H17 H 1.0230 0.0982 1.2879 0.076 Uiso 1 1 calc R . .
O18 O 0.8025(9) 0.4869(7) 0.6316(6) 0.068(3) Uiso 0.50 1 d PD . .
C18 C 0.8954(6) 0.1352(6) 1.3426(4) 0.069(2) Uani 1 1 d . . .
O19 O 0.7987(13) 0.5416(10) 1.0085(9) 0.230(6) Uiso 1 1 d . . .
C19 C 0.7863(5) 0.1254(4) 1.3382(3) 0.0482(15) Uani 1 1 d . C .
C20 C 0.7317(5) 0.0748(4) 1.2812(3) 0.0416(13) Uani 1 1 d . . .
H20 H 0.6569 0.0687 1.2805 0.050 Uiso 1 1 calc R C .
C21 C 0.7846(4) 0.0313(4) 1.2234(3) 0.0367(12) Uani 1 1 d . C .
C22 C 0.3588(5) 0.0931(4) 1.1371(3) 0.0454(14) Uani 1 1 d . . .
H22A H 0.3569 0.0304 1.1238 0.068 Uiso 1 1 calc R . .
H22B H 0.2872 0.1109 1.1340 0.068 Uiso 1 1 calc R . .
H22C H 0.3879 0.1140 1.1852 0.068 Uiso 1 1 calc R . .
C23 C 0.5132(5) 0.2329(4) 0.9908(3) 0.0422(14) Uani 1 1 d . . .
C24 C 0.4612(5) 0.2571(4) 0.9293(3) 0.0432(14) Uani 1 1 d . A .
C25 C 0.3968(8) 0.3251(5) 0.9400(4) 0.077(3) Uani 1 1 d . . .
H25 H 0.3872 0.3571 0.9862 0.093 Uiso 1 1 calc R A .
C26 C 0.3475(7) 0.3459(6) 0.8846(4) 0.076(3) Uani 1 1 d . A .
H26 H 0.3014 0.3907 0.8925 0.091 Uiso 1 1 calc R . .
C27 C 0.4284(5) 0.2412(4) 0.8066(3) 0.0496(15) Uani 1 1 d . A .
H27 H 0.4413 0.2137 0.7597 0.060 Uiso 1 1 calc R . .
C28 C 0.4773(5) 0.2154(4) 0.8609(3) 0.0454(14) Uani 1 1 d . . .
H28 H 0.5217 0.1695 0.8514 0.055 Uiso 1 1 calc R A .
C30 C 1.1625(5) 0.3330(4) 1.1555(3) 0.0484(16) Uani 1 1 d . . .
C31 C 1.2614(5) 0.3899(4) 1.1691(3) 0.0426(14) Uani 1 1 d . D .
C32 C 1.2573(5) 0.4747(4) 1.2056(4) 0.0515(16) Uani 1 1 d . . .
H32 H 1.1919 0.4947 1.2217 0.062 Uiso 1 1 calc R D .
C33 C 1.3479(5) 0.5304(4) 1.2187(3) 0.0484(15) Uani 1 1 d . D .
H33 H 1.3446 0.5885 1.2432 0.058 Uiso 1 1 calc R . .
C34 C 1.4478(5) 0.4191(4) 1.1594(3) 0.0421(14) Uani 1 1 d . D .
H34 H 1.5136 0.4004 1.1431 0.051 Uiso 1 1 calc R . .
C35 C 1.3580(4) 0.3623(4) 1.1454(3) 0.0406(13) Uani 1 1 d . . .
H35 H 1.3625 0.3049 1.1197 0.049 Uiso 1 1 calc R D .
C37 C 0.7251(5) 0.2526(4) 1.4050(3) 0.0470(15) Uani 1 1 d . . .
C38 C 0.6727(4) 0.2910(4) 1.4709(3) 0.0395(13) Uani 1 1 d . . .
C39 C 0.6322(6) 0.3706(4) 1.4767(3) 0.0512(16) Uani 1 1 d . . .
H39 H 0.6391 0.3991 1.4399 0.061 Uiso 1 1 calc R . .
C40 C 0.5829(6) 0.4071(4) 1.5357(4) 0.0516(16) Uani 1 1 d . . .
H40 H 0.5534 0.4604 1.5395 0.062 Uiso 1 1 calc R . .
C41 C 0.6139(5) 0.2916(4) 1.5853(3) 0.0432(14) Uani 1 1 d . . .
H41 H 0.6081 0.2650 1.6234 0.052 Uiso 1 1 calc R . .
C42 C 0.6629(5) 0.2506(4) 1.5251(3) 0.0421(13) Uani 1 1 d . . .
H42 H 0.6889 0.1961 1.5217 0.050 Uiso 1 1 calc R . .
C43 C 0.2391(5) 0.5946(4) 0.7647(4) 0.0525(16) Uani 1 1 d . . .
H43 H 0.2507 0.6147 0.7237 0.063 Uiso 1 1 calc R A .
C44 C 0.1887(8) 0.6261(6) 0.8847(4) 0.081(3) Uani 1 1 d . . .
H44A H 0.2072 0.5673 0.8813 0.122 Uiso 1 1 calc R A .
H44B H 0.1141 0.6300 0.8949 0.122 Uiso 1 1 calc R . .
H44C H 0.2321 0.6654 0.9224 0.122 Uiso 1 1 calc R . .
C45 C 0.1906(7) 0.7384(4) 0.8182(4) 0.068(2) Uani 1 1 d . . .
H45A H 0.2086 0.7485 0.7726 0.102 Uiso 1 1 calc R A .
H45B H 0.2354 0.7777 0.8551 0.102 Uiso 1 1 calc R . .
H45C H 0.1165 0.7485 0.8263 0.102 Uiso 1 1 calc R . .
C46 C 0.1034(7) 0.3333(6) 0.6288(6) 0.079(2) Uani 1 1 d . . .
H46 H 0.1228 0.3193 0.5815 0.095 Uiso 1 1 calc R A .
C47 C -0.0348(10) 0.3375(7) 0.7077(8) 0.124(5) Uani 1 1 d . . .
H47A H -0.0608 0.2843 0.7199 0.186 Uiso 1 1 calc R A .
H47B H -0.0919 0.3755 0.7104 0.186 Uiso 1 1 calc R . .
H47C H 0.0234 0.3659 0.7405 0.186 Uiso 1 1 calc R . .
C48 C -0.0725(9) 0.2782(8) 0.5822(8) 0.139(5) Uani 1 1 d . . .
H48A H -0.0998 0.3221 0.5611 0.209 Uiso 1 1 calc R A .
H48B H -0.1309 0.2475 0.5998 0.209 Uiso 1 1 calc R . .
H48C H -0.0370 0.2376 0.5469 0.209 Uiso 1 1 calc R . .
C49 C 0.3717(6) 0.2338(5) 0.5537(4) 0.0587(18) Uani 1 1 d . . .
H49 H 0.3525 0.2663 0.5215 0.070 Uiso 1 1 calc R A .
C50 C 0.4204(8) 0.1257(6) 0.4514(4) 0.085(3) Uani 1 1 d . . .
H50A H 0.4100 0.1721 0.4281 0.127 Uiso 1 1 calc R A .
H50B H 0.3693 0.0769 0.4316 0.127 Uiso 1 1 calc R . .
H50C H 0.4921 0.1078 0.4444 0.127 Uiso 1 1 calc R . .
C51 C 0.4366(7) 0.1013(5) 0.5704(4) 0.070(2) Uani 1 1 d . . .
H51A H 0.4292 0.1285 0.6199 0.105 Uiso 1 1 calc R A .
H51B H 0.5104 0.0899 0.5625 0.105 Uiso 1 1 calc R . .
H51C H 0.3922 0.0472 0.5577 0.105 Uiso 1 1 calc R . .
C52 C 0.5228(8) 0.5930(5) 0.6810(4) 0.072(2) Uani 1 1 d . . .
H52 H 0.5721 0.5545 0.6597 0.087 Uiso 1 1 calc R A .
C53 C 0.6649(11) 0.7052(8) 0.6822(8) 0.150(6) Uani 1 1 d . . .
H53A H 0.7072 0.7145 0.7260 0.225 Uiso 1 1 calc R A .
H53B H 0.6664 0.7588 0.6666 0.225 Uiso 1 1 calc R . .
H53C H 0.6939 0.6608 0.6464 0.225 Uiso 1 1 calc R . .
C54 C 0.4833(10) 0.7397(6) 0.7272(9) 0.149(7) Uani 1 1 d . . .
H54A H 0.4109 0.7235 0.7079 0.224 Uiso 1 1 calc R A .
H54B H 0.5075 0.7955 0.7190 0.224 Uiso 1 1 calc R . .
H54C H 0.4852 0.7433 0.7776 0.224 Uiso 1 1 calc R . .
C58 C 0.8433(9) 0.5206(7) 0.5966(6) 0.041(3) Uiso 0.50 1 d PD . .
H58 H 0.8020 0.5307 0.5589 0.049 Uiso 0.50 1 calc PR . .
C59 C 1.0089(9) 0.5630(7) 0.6672(6) 0.038(3) Uiso 0.50 1 d PD . .
H59A H 1.0813 0.5854 0.6627 0.058 Uiso 0.50 1 calc PR . .
H59B H 1.0097 0.5080 0.6803 0.058 Uiso 0.50 1 calc PR . .
H59C H 0.9752 0.6039 0.7033 0.058 Uiso 0.50 1 calc PR . .
C60 C 1.0208(18) 0.5483(15) 0.5397(10) 0.109(7) Uiso 0.50 1 d PD . .
H60A H 1.0920 0.5729 0.5567 0.164 Uiso 0.50 1 calc PR . .
H60B H 0.9914 0.5816 0.5090 0.164 Uiso 0.50 1 calc PR . .
H60C H 1.0237 0.4888 0.5135 0.164 Uiso 0.50 1 calc PR . .
C61 C 0.8550(14) 0.5041(11) 0.9679(9) 0.150(6) Uiso 1 1 d . . .
H61 H 0.9245 0.5259 0.9616 0.180 Uiso 1 1 calc R . .
C62 C 0.8880(16) 0.3869(13) 0.8765(11) 0.209(8) Uiso 1 1 d . . .
H62A H 0.8576 0.3823 0.8294 0.314 Uiso 1 1 calc R . .
H62B H 0.9016 0.3297 0.8821 0.314 Uiso 1 1 calc R . .
H62C H 0.9542 0.4234 0.8834 0.314 Uiso 1 1 calc R . .
C63 C 0.7090(14) 0.3924(11) 0.9352(9) 0.177(7) Uiso 1 1 d . . .
H63A H 0.7101 0.3482 0.9618 0.265 Uiso 1 1 calc R . .
H63B H 0.6781 0.3669 0.8881 0.265 Uiso 1 1 calc R . .
H63C H 0.6666 0.4381 0.9588 0.265 Uiso 1 1 calc R . .
N8A N 1.0855(14) 0.0909(11) 0.6489(8) 0.058(4) Uani 0.50 1 d P B 1
O9A O 0.9472(10) 0.2060(9) 1.3976(6) 0.053(3) Uani 0.50 1 d P C 1
C29A C 1.0120(12) 0.2586(8) 0.9539(7) 0.082(4) Uani 0.75 1 d P D 1
H29A H 1.0205 0.2064 0.9177 0.123 Uiso 0.75 1 calc PR D 1
H29B H 1.0376 0.3089 0.9373 0.123 Uiso 0.75 1 calc PR D 1
H29C H 0.9373 0.2620 0.9640 0.123 Uiso 0.75 1 calc PR D 1
C36A C 1.0628(11) 0.2261(13) 1.3960(9) 0.080(6) Uani 0.50 1 d P C 1
H36A H 1.0906 0.1863 1.3563 0.120 Uiso 0.50 1 calc PR C 1
H36B H 1.0971 0.2204 1.4396 0.120 Uiso 0.50 1 calc PR C 1
H36C H 1.0768 0.2850 1.3910 0.120 Uiso 0.50 1 calc PR C 1
C55A C 0.9843(15) 0.0757(13) 0.6555(11) 0.048(4) Uani 0.50 1 d P B 1
H55A H 0.9482 0.0341 0.6182 0.057 Uiso 0.50 1 calc PR B 1
C56A C 1.1417(18) 0.0473(18) 0.5891(12) 0.099(8) Uani 0.50 1 d P B 1
H56A H 1.1868 0.0070 0.6034 0.148 Uiso 0.50 1 calc PR B 1
H56B H 1.1854 0.0896 0.5715 0.148 Uiso 0.50 1 calc PR B 1
H56C H 1.0908 0.0158 0.5520 0.148 Uiso 0.50 1 calc PR B 1
C57A C 1.1425(18) 0.1484(13) 0.7092(14) 0.069(6) Uani 0.50 1 d P B 1
H57D H 1.0997 0.1536 0.7504 0.103 Uiso 0.50 1 calc PR B 1
H57E H 1.1570 0.2050 0.6996 0.103 Uiso 0.50 1 calc PR B 1
H57F H 1.2092 0.1252 0.7182 0.103 Uiso 0.50 1 calc PR B 1
N8B N 1.0893(13) 0.1348(14) 0.6900(15) 0.078(7) Uani 0.50 1 d P B 2
O9B O 0.9381(11) 0.1659(9) 1.4103(7) 0.055(3) Uani 0.50 1 d P C 2
C29B C 1.088(3) 0.239(2) 0.9372(18) 0.080(12) Uani 0.25 1 d P D 2
H29D H 1.1524 0.2098 0.9284 0.119 Uiso 0.25 1 calc PR D 2
H29E H 1.0962 0.2938 0.9230 0.119 Uiso 0.25 1 calc PR D 2
H29F H 1.0283 0.2034 0.9102 0.119 Uiso 0.25 1 calc PR D 2
C36B C 1.041(2) 0.1397(17) 1.4262(11) 0.149(13) Uani 0.50 1 d P C 2
H36D H 1.0410 0.0774 1.4094 0.224 Uiso 0.50 1 calc PR C 2
H36E H 1.0556 0.1560 1.4769 0.224 Uiso 0.50 1 calc PR C 2
H36F H 1.0947 0.1680 1.4030 0.224 Uiso 0.50 1 calc PR C 2
C55B C 0.994(3) 0.1101(14) 0.6758(18) 0.086(10) Uani 0.50 1 d P B 2
H55B H 0.9774 0.0850 0.6276 0.103 Uiso 0.50 1 calc PR B 2
C56B C 1.1708(18) 0.111(2) 0.643(2) 0.145(16) Uani 0.50 1 d P B 2
H56D H 1.2027 0.0613 0.6522 0.217 Uiso 0.50 1 calc PR B 2
H56E H 1.2249 0.1592 0.6486 0.217 Uiso 0.50 1 calc PR B 2
H56F H 1.1410 0.0968 0.5945 0.217 Uiso 0.50 1 calc PR B 2
C57B C 1.1175(18) 0.1875(15) 0.7656(14) 0.100(8) Uani 0.50 1 d P B 2
H57A H 1.0547 0.1890 0.7933 0.150 Uiso 0.50 1 calc PR B 2
H57B H 1.1432 0.2460 0.7647 0.150 Uiso 0.50 1 calc PR B 2
H57C H 1.1726 0.1607 0.7866 0.150 Uiso 0.50 1 calc PR B 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'
Sm Sm -0.1638 3.4418 '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
O12 Sm1 O4 113.86(16) 1_554 .
O12 Sm1 O14 148.56(16) 1_554 .
O4 Sm1 O14 70.35(16) . .
O12 Sm1 O8 73.39(14) 1_554 2_767
O4 Sm1 O8 67.22(14) . 2_767
O14 Sm1 O8 131.18(16) . 2_767
O12 Sm1 O13 137.21(16) 1_554 .
O4 Sm1 O13 86.19(17) . .
O14 Sm1 O13 72.57(17) . .
O8 Sm1 O13 81.56(16) 2_767 .
O12 Sm1 O15 73.89(15) 1_554 .
O4 Sm1 O15 74.62(15) . .
O14 Sm1 O15 77.78(17) . .
O8 Sm1 O15 112.01(15) 2_767 .
O13 Sm1 O15 148.75(16) . .
O12 Sm1 O16 70.93(16) 1_554 .
O4 Sm1 O16 137.79(15) . .
O14 Sm1 O16 128.49(16) . .
O8 Sm1 O16 75.27(14) 2_767 .
O13 Sm1 O16 69.43(16) . .
O15 Sm1 O16 140.02(16) . .
O12 Sm1 Cl1 83.69(12) 1_554 .
O4 Sm1 Cl1 142.03(11) . .
O14 Sm1 Cl1 77.77(13) . .
O8 Sm1 Cl1 149.79(10) 2_767 .
O13 Sm1 Cl1 103.66(13) . .
O15 Sm1 Cl1 79.02(12) . .
O16 Sm1 Cl1 78.83(11) . .
C4 O1 C22 115.8(5) . .
C27 N1 O4 120.5(5) . .
C27 N1 C26 120.9(6) . .
O4 N1 C26 118.6(6) . .
C2 C1 C21 114.3(5) . .
O17 Sm2 Cl3 83.11(15) . .
O17 Sm2 Cl5 88.44(15) . .
Cl3 Sm2 Cl5 92.65(6) . .
O17 Sm2 Cl4 174.80(16) . .
Cl3 Sm2 Cl4 99.95(6) . .
Cl5 Sm2 Cl4 87.22(5) . .
O17 Sm2 Cl2 94.70(15) . .
Cl3 Sm2 Cl2 85.99(6) . .
Cl5 Sm2 Cl2 176.40(6) . .
Cl4 Sm2 Cl2 89.72(6) . .
O17 Sm2 Cl6 79.37(15) . .
Cl3 Sm2 Cl6 161.78(6) . .
Cl5 Sm2 Cl6 91.85(5) . .
Cl4 Sm2 Cl6 97.89(5) . .
Cl2 Sm2 Cl6 90.46(5) . .
C23 O2 C5 118.9(5) . .
O8 N2 C34 119.5(5) . .
O8 N2 C33 119.3(5) . .
C34 N2 C33 121.1(5) . .
C7 C2 C3 119.0(5) . .
C7 C2 C1 123.3(5) . .
C3 C2 C1 117.7(5) . .
C41 N3 O12 120.0(5) . .
C41 N3 C40 121.3(5) . .
O12 N3 C40 118.7(5) . .
C4 C3 C2 121.7(5) . .
N1 O4 Sm1 134.6(4) . .
C43 N4 C44 122.1(6) . .
C43 N4 C45 122.2(6) . .
C44 N4 C45 115.7(6) . .
O1 C4 C3 125.1(5) . .
O1 C4 C5 116.7(5) . .
C3 C4 C5 118.2(5) . .
C29A O5 C11 116.5(7) . .
C29A O5 C29B 44.4(17) . .
C11 O5 C29B 123.3(13) . .
C46 N5 C47 119.5(9) . .
C46 N5 C48 121.7(10) . .
C47 N5 C48 118.6(9) . .
C6 C5 C4 121.4(5) . .
C6 C5 O2 116.8(5) . .
C4 C5 O2 121.4(5) . .
C30 O6 C12 116.9(4) . .
C49 N6 C51 124.6(6) . .
C49 N6 C50 120.2(7) . .
C51 N6 C50 115.0(6) . .
C5 C6 C7 121.0(5) . .
C52 N7 C54 122.4(9) . .
C52 N7 C53 118.3(10) . .
C54 N7 C53 118.7(9) . .
C6 C7 C2 118.7(5) . .
C6 C7 C8 117.1(5) . .
C2 C7 C8 124.2(5) . .
N2 O8 Sm1 126.8(3) . 2_767
C7 C8 C9 112.7(4) . .
C58 N9 C59 119.2(11) . .
C58 N9 C60 124.9(13) . .
C59 N9 C60 113.6(13) . .
C14 C9 C10 120.7(5) . .
C14 C9 C8 122.4(5) . .
C10 C9 C8 116.9(5) . .
C37 O10 C19 115.8(5) . .
C61 N10 C63 126.0(14) . .
C61 N10 C62 108.6(14) . .
C63 N10 C62 125.0(14) . .
C11 C10 C9 121.0(6) . .
O5 C11 C12 117.6(6) . .
O5 C11 C10 125.3(6) . .
C12 C11 C10 117.1(6) . .
N3 O12 Sm1 135.8(3) . 1_556
C13 C12 C11 123.0(6) . .
C13 C12 O6 119.3(6) . .
C11 C12 O6 117.5(6) . .
C43 O13 Sm1 134.5(4) . .
C12 C13 C14 120.6(6) . .
C46 O14 Sm1 145.4(6) . .
C9 C14 C13 117.6(6) . .
C9 C14 C15 124.6(5) . .
C13 C14 C15 117.8(5) . .
C49 O15 Sm1 133.1(4) . .
C14 C15 C16 110.7(5) . .
C52 O16 Sm1 135.1(5) . .
C21 C16 C17 119.3(6) . .
C21 C16 C15 123.6(5) . .
C17 C16 C15 117.0(5) . .
C55B O17 C55A 25.7(11) . .
C55B O17 Sm2 148.6(16) . .
C55A O17 Sm2 126.7(9) . .
C18 C17 C16 121.9(6) . .
C17 C18 C19 117.5(6) . .
C17 C18 O9B 125.8(9) . .
C19 C18 O9B 113.9(8) . .
C17 C18 O9A 122.5(8) . .
C19 C18 O9A 118.0(7) . .
O9B C18 O9A 30.1(5) . .
C20 C19 C18 121.9(6) . .
C20 C19 O10 119.7(6) . .
C18 C19 O10 118.3(6) . .
C19 C20 C21 120.9(6) . .
C16 C21 C20 118.3(5) . .
C16 C21 C1 124.0(5) . .
C20 C21 C1 117.7(5) . .
O3 C23 O2 125.2(6) . .
O3 C23 C24 124.7(6) . .
O2 C23 C24 110.1(5) . .
C28 C24 C25 117.6(6) . .
C28 C24 C23 122.1(5) . .
C25 C24 C23 120.2(6) . .
C26 C25 C24 120.5(7) . .
N1 C26 C25 120.1(7) . .
N1 C27 C28 121.2(6) . .
C27 C28 C24 119.5(6) . .
O7 C30 O6 123.9(6) . .
O7 C30 C31 124.8(6) . .
O6 C30 C31 111.3(5) . .
C32 C31 C35 118.7(6) . .
C32 C31 C30 118.7(5) . .
C35 C31 C30 122.6(5) . .
C33 C32 C31 120.6(6) . .
N2 C33 C32 119.5(6) . .
N2 C34 C35 120.4(5) . .
C34 C35 C31 119.7(5) . .
O11 C37 O10 124.7(6) . .
O11 C37 C38 124.0(6) . .
O10 C37 C38 111.3(5) . .
C42 C38 C39 119.5(6) . .
C42 C38 C37 122.5(6) . .
C39 C38 C37 118.1(6) . .
C40 C39 C38 119.7(6) . .
C39 C40 N3 119.9(6) . .
N3 C41 C42 120.9(6) . .
C38 C42 C41 118.8(6) . .
O13 C43 N4 125.4(7) . .
O14 C46 N5 128.8(10) . .
O15 C49 N6 123.1(7) . .
O16 C52 N7 124.1(9) . .
O18 C58 N9 126.8(13) . .
N9 C60 C60 112.8(18) . 2_766
O19 C61 N10 113.6(18) . .
C55A N8A C56A 123.2(19) . .
C55A N8A C57A 115.7(17) . .
C56A N8A C57A 120.7(17) . .
C18 O9A C36A 118.6(11) . .
N8A C55A O17 128.1(18) . .
C55B N8B C56B 124(4) . .
C55B N8B C57B 116(3) . .
C56B N8B C57B 120(3) . .
C18 O9B C36B 117.5(13) . .
O17 C55B N8B 132(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O12 2.398(4) 1_554
Sm1 O4 2.399(4) .
Sm1 O14 2.414(4) .
Sm1 O8 2.430(4) 2_767
Sm1 O13 2.433(4) .
Sm1 O15 2.453(4) .
Sm1 O16 2.508(4) .
Sm1 Cl1 2.7724(17) .
O1 C4 1.384(7) .
O1 C22 1.436(7) .
N1 C27 1.319(8) .
N1 O4 1.331(7) .
N1 C26 1.348(9) .
C1 C2 1.517(8) .
C1 C21 1.536(8) .
Sm2 O17 2.406(6) .
Sm2 Cl3 2.6707(17) .
Sm2 Cl5 2.6883(16) .
Sm2 Cl4 2.6912(16) .
Sm2 Cl2 2.6952(17) .
Sm2 Cl6 2.7286(16) .
O2 C23 1.334(7) .
O2 C5 1.413(7) .
N2 O8 1.319(6) .
N2 C34 1.356(7) .
N2 C33 1.365(8) .
C2 C7 1.412(8) .
C2 C3 1.416(8) .
O3 C23 1.207(7) .
N3 C41 1.317(8) .
N3 O12 1.330(6) .
N3 C40 1.377(8) .
C3 C4 1.388(8) .
N4 C43 1.311(8) .
N4 C44 1.445(9) .
N4 C45 1.473(9) .
C4 C5 1.392(8) .
O5 C29A 1.343(13) .
O5 C11 1.368(8) .
O5 C29B 1.47(3) .
N5 C46 1.333(10) .
N5 C47 1.413(14) .
N5 C48 1.438(13) .
C5 C6 1.386(8) .
O6 C30 1.351(7) .
O6 C12 1.432(7) .
N6 C49 1.325(9) .
N6 C51 1.422(10) .
N6 C50 1.509(9) .
C6 C7 1.399(8) .
O7 C30 1.212(7) .
N7 C52 1.328(9) .
N7 C54 1.431(15) .
N7 C53 1.533(14) .
C7 C8 1.527(7) .
O8 Sm1 2.430(4) 2_767
C8 C9 1.547(8) .
N9 C58 1.413(13) .
N9 C59 1.434(13) .
N9 C60 1.527(16) .
C9 C14 1.404(8) .
C9 C10 1.405(9) .
O10 C37 1.353(8) .
O10 C19 1.428(7) .
N10 C61 1.369(17) .
N10 C63 1.383(17) .
N10 C62 1.525(19) .
C10 C11 1.400(8) .
O11 C37 1.207(8) .
C11 C12 1.398(9) .
O12 Sm1 2.398(4) 1_556
C12 C13 1.359(9) .
O13 C43 1.237(8) .
C13 C14 1.416(8) .
O14 C46 1.159(10) .
C14 C15 1.510(8) .
O15 C49 1.271(8) .
C15 C16 1.540(8) .
O16 C52 1.240(9) .
C16 C21 1.392(8) .
C16 C17 1.402(9) .
O17 C55B 1.11(4) .
O17 C55A 1.37(2) .
C17 C18 1.383(9) .
O18 C58 1.093(12) .
C18 C19 1.385(10) .
C18 O9B 1.388(15) .
C18 O9A 1.475(15) .
O19 C61 1.177(19) .
C19 C20 1.361(9) .
C20 C21 1.405(8) .
C23 C24 1.509(9) .
C24 C28 1.383(8) .
C24 C25 1.395(9) .
C25 C26 1.365(11) .
C27 C28 1.384(9) .
C30 C31 1.481(9) .
C31 C32 1.391(8) .
C31 C35 1.394(8) .
C32 C33 1.388(9) .
C34 C35 1.390(8) .
C37 C38 1.497(8) .
C38 C42 1.381(8) .
C38 C39 1.396(9) .
C39 C40 1.365(9) .
C41 C42 1.400(8) .
C60 C60 1.96(4) 2_766
N8A C55A 1.31(3) .
N8A C56A 1.46(3) .
N8A C57A 1.46(3) .
O9A C36A 1.49(2) .
N8B C55B 1.26(4) .
N8B C56B 1.43(4) .
N8B C57B 1.55(3) .
O9B C36B 1.45(2) .
