#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008123.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_7008123
loop_
_publ_author_name
'Bonnet, Fanny'
'Hillier, Anna C.'
'Collins, Anna'
'Dubberley, Stuart R.'
'Mountford, Philip'
_publ_section_title
;
 Lanthanide mono(borohydride) complexes of diamide-diamine donor
 ligands: novel single site catalysts for the polymerisation of methyl
 methacrylate.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              421
_journal_page_last               423
_journal_paper_doi               10.1039/b417279p
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C62 H78 Cl2 N8 Sm2 '
_chemical_formula_sum            'C62 H78 Cl2 N8 Sm2'
_chemical_formula_weight         1307.06
_chemical_name_common            (Sm((Nmes)2NN')Cl)2
_chemical_name_systematic
;
[Sm({Nmes}2NN')Cl]2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.165(3)
_cell_length_b                   21.332(4)
_cell_length_c                   17.402(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5950(2)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26058
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.980
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2656.000
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0952
_refine_ls_number_parameters     667
_refine_ls_number_reflns         7897
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001278
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.529 0.184 0.279
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0741
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0387
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7900
_reflns_number_total             13576
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b417279p.txt
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5949.8(21)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C62 H78 Cl2 N8 Sm2 '
_cod_database_code               7008123
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
Sm1 Sm 0.401258(15) 0.218853(12) 0.509785(14) 0.0250 1.0000 Uani .
Sm2 Sm 0.406466(15) 0.313260(12) 0.283912(14) 0.0247 1.0000 Uani .
Cl1 Cl 0.30683(8) 0.23465(7) 0.36472(7) 0.0357 1.0000 Uani .
Cl2 Cl 0.49653(8) 0.30354(7) 0.43183(7) 0.0398 1.0000 Uani .
N1 N 0.4614(3) 0.1256(2) 0.4936(2) 0.0301 1.0000 Uani .
N2 N 0.2777(2) 0.2073(2) 0.5565(3) 0.0319 1.0000 Uani .
N3 N 0.4205(3) 0.1571(2) 0.6369(2) 0.0304 1.0000 Uani .
N4 N 0.4882(3) 0.2778(2) 0.6283(3) 0.0358 1.0000 Uani .
N5 N 0.3444(3) 0.4081(2) 0.2848(2) 0.0289 1.0000 Uani .
N6 N 0.5254(2) 0.3153(2) 0.2290(2) 0.0279 1.0000 Uani .
N7 N 0.3797(3) 0.3596(2) 0.1457(2) 0.0308 1.0000 Uani .
N8 N 0.3282(3) 0.2411(2) 0.1791(2) 0.0305 1.0000 Uani .
C1 C 0.4930(4) 0.1152(3) 0.6340(3) 0.0394 1.0000 Uani .
C2 C 0.4864(4) 0.0808(3) 0.5570(3) 0.0387 1.0000 Uani .
C3 C 0.3416(3) 0.1217(3) 0.6366(3) 0.0384 1.0000 Uani .
C4 C 0.2666(3) 0.1652(3) 0.6212(4) 0.0419 1.0000 Uani .
C5 C 0.4351(4) 0.1975(3) 0.7068(3) 0.0386 1.0000 Uani .
C6 C 0.4965(3) 0.2491(3) 0.6970(3) 0.0399 1.0000 Uani .
C7 C 0.5542(4) 0.2680(3) 0.7591(3) 0.0468 1.0000 Uani .
C8 C 0.6035(4) 0.3199(3) 0.7503(4) 0.0471 1.0000 Uani .
C9 C 0.5919(4) 0.3523(3) 0.6822(4) 0.0486 1.0000 Uani .
C10 C 0.5346(4) 0.3290(3) 0.6220(3) 0.0392 1.0000 Uani .
C11 C 0.4742(3) 0.0988(2) 0.4210(3) 0.0310 1.0000 Uani .
C12 C 0.5533(3) 0.1008(3) 0.3957(3) 0.0390 1.0000 Uani .
C13 C 0.5652(4) 0.0738(3) 0.3254(3) 0.0426 1.0000 Uani .
C14 C 0.5013(4) 0.0448(3) 0.2770(3) 0.0387 1.0000 Uani .
C15 C 0.4231(3) 0.0428(3) 0.3021(3) 0.0370 1.0000 Uani .
C16 C 0.4088(3) 0.0687(2) 0.3729(3) 0.0347 1.0000 Uani .
C17 C 0.6250(4) 0.1336(4) 0.4443(4) 0.0557 1.0000 Uani .
C18 C 0.5148(5) 0.0175(3) 0.2002(4) 0.0536 1.0000 Uani .
C19 C 0.3239(3) 0.0628(3) 0.3992(4) 0.0489 1.0000 Uani .
C20 C 0.2051(3) 0.2430(3) 0.5319(3) 0.0314 1.0000 Uani .
C21 C 0.2041(3) 0.3075(3) 0.5447(3) 0.0405 1.0000 Uani .
C22 C 0.1312(4) 0.3414(3) 0.5227(4) 0.0496 1.0000 Uani .
C23 C 0.0593(3) 0.3141(3) 0.4866(4) 0.0454 1.0000 Uani .
C24 C 0.0619(3) 0.2500(3) 0.4696(3) 0.0398 1.0000 Uani .
C25 C 0.1323(3) 0.2147(3) 0.4915(3) 0.0356 1.0000 Uani .
C26 C 0.2803(4) 0.3411(3) 0.5847(5) 0.0614 1.0000 Uani .
C27 C -0.0200(4) 0.3527(4) 0.4664(5) 0.0658 1.0000 Uani .
C28 C 0.1314(4) 0.1464(3) 0.4706(4) 0.0429 1.0000 Uani .
C29 C 0.3820(4) 0.4283(3) 0.1560(3) 0.0391 1.0000 Uani .
C30 C 0.3286(4) 0.4488(3) 0.2165(3) 0.0356 1.0000 Uani .
C31 C 0.4479(3) 0.3390(3) 0.1020(3) 0.0322 1.0000 Uani .
C32 C 0.5315(3) 0.3423(3) 0.1528(3) 0.0359 1.0000 Uani .
C33 C 0.2988(3) 0.3377(3) 0.1073(3) 0.0355 1.0000 Uani .
C34 C 0.2915(3) 0.2676(3) 0.1123(3) 0.0324 1.0000 Uani .
C35 C 0.2508(3) 0.2321(3) 0.0525(3) 0.0415 1.0000 Uani .
C36 C 0.2480(4) 0.1670(3) 0.0606(4) 0.0481 1.0000 Uani .
C37 C 0.2882(4) 0.1398(3) 0.1279(3) 0.0416 1.0000 Uani .
C38 C 0.3253(3) 0.1789(3) 0.1843(3) 0.0364 1.0000 Uani .
C39 C 0.3075(3) 0.4343(2) 0.3469(3) 0.0316 1.0000 Uani .
C40 C 0.2223(3) 0.4250(2) 0.3544(3) 0.0348 1.0000 Uani .
C41 C 0.1878(3) 0.4538(3) 0.4138(3) 0.0369 1.0000 Uani .
C42 C 0.2340(4) 0.4902(3) 0.4694(3) 0.0386 1.0000 Uani .
C43 C 0.3186(3) 0.4986(2) 0.4636(3) 0.0346 1.0000 Uani .
C44 C 0.3551(3) 0.4721(2) 0.4033(3) 0.0339 1.0000 Uani .
C45 C 0.1694(4) 0.3823(3) 0.2995(4) 0.0466 1.0000 Uani .
C46 C 0.1933(4) 0.5192(3) 0.5344(4) 0.0477 1.0000 Uani .
C47 C 0.4467(3) 0.4829(3) 0.3975(4) 0.0413 1.0000 Uani .
C48 C 0.6038(3) 0.2910(2) 0.2628(3) 0.0299 1.0000 Uani .
C49 C 0.6610(3) 0.3272(3) 0.3101(3) 0.0309 1.0000 Uani .
C50 C 0.7372(3) 0.3010(3) 0.3416(3) 0.0371 1.0000 Uani .
C51 C 0.7581(3) 0.2396(3) 0.3271(3) 0.0312 1.0000 Uani .
C52 C 0.7014(3) 0.2045(3) 0.2782(3) 0.0378 1.0000 Uani .
C53 C 0.6250(3) 0.2285(3) 0.2463(3) 0.0342 1.0000 Uani .
C54 C 0.6415(4) 0.3944(3) 0.3277(4) 0.0471 1.0000 Uani .
C55 C 0.8400(3) 0.2111(3) 0.3637(4) 0.0481 1.0000 Uani .
C56 C 0.5638(4) 0.1890(3) 0.1947(4) 0.0465 1.0000 Uani .
C101 C -0.0469(5) 0.0550(4) 0.3212(6) 0.0715 1.0000 Uani .
C102 C -0.1115(6) 0.0548(4) 0.2639(5) 0.0777 1.0000 Uani .
C103 C -0.1895(6) 0.0370(4) 0.2808(6) 0.0839 1.0000 Uani .
C104 C -0.2004(5) 0.0198(4) 0.3538(6) 0.0745 1.0000 Uani .
C105 C -0.1350(6) 0.0208(4) 0.4116(5) 0.0718 1.0000 Uani .
C106 C -0.0581(5) 0.0394(3) 0.3957(5) 0.0637 1.0000 Uani .
H11 H 0.5452(4) 0.1408(3) 0.6400(3) 0.0488 1.0000 Uiso .
H12 H 0.4954(4) 0.0842(3) 0.6773(3) 0.0488 1.0000 Uiso .
H21 H 0.5411(4) 0.0611(3) 0.5501(3) 0.0472 1.0000 Uiso .
H22 H 0.4428(4) 0.0474(3) 0.5562(3) 0.0472 1.0000 Uiso .
H31 H 0.3414(3) 0.1001(3) 0.6876(3) 0.0475 1.0000 Uiso .
H32 H 0.3383(3) 0.0897(3) 0.5943(3) 0.0475 1.0000 Uiso .
H41 H 0.2619(3) 0.1904(3) 0.6689(4) 0.0517 1.0000 Uiso .
H42 H 0.2145(3) 0.1401(3) 0.6076(4) 0.0517 1.0000 Uiso .
H51 H 0.4571(4) 0.1712(3) 0.7524(3) 0.0472 1.0000 Uiso .
H52 H 0.3809(4) 0.2169(3) 0.7160(3) 0.0472 1.0000 Uiso .
H71 H 0.5593(4) 0.2444(3) 0.8092(3) 0.0538 1.0000 Uiso .
H81 H 0.6471(4) 0.3336(3) 0.7931(4) 0.0554 1.0000 Uiso .
H91 H 0.6243(4) 0.3913(3) 0.6751(4) 0.0595 1.0000 Uiso .
H101 H 0.5273(4) 0.3521(3) 0.5716(3) 0.0479 1.0000 Uiso .
H131 H 0.6222(4) 0.0750(3) 0.3089(3) 0.0505 1.0000 Uiso .
H151 H 0.3757(3) 0.0225(3) 0.2684(3) 0.0434 1.0000 Uiso .
H171 H 0.6765(4) 0.1310(4) 0.4181(4) 0.0665 1.0000 Uiso .
H172 H 0.6356(4) 0.1131(4) 0.4963(4) 0.0665 1.0000 Uiso .
H173 H 0.6100(4) 0.1786(4) 0.4508(4) 0.0665 1.0000 Uiso .
H181 H 0.4616(5) -0.0010(3) 0.1742(4) 0.0655 1.0000 Uiso .
H182 H 0.5585(5) -0.0159(3) 0.2084(4) 0.0655 1.0000 Uiso .
H183 H 0.5338(5) 0.0514(3) 0.1668(4) 0.0655 1.0000 Uiso .
H191 H 0.2852(3) 0.0407(3) 0.3585(4) 0.0620 1.0000 Uiso .
H192 H 0.3289(3) 0.0380(3) 0.4484(4) 0.0620 1.0000 Uiso .
H193 H 0.3012(3) 0.1054(3) 0.4084(4) 0.0620 1.0000 Uiso .
H221 H 0.1310(4) 0.3875(3) 0.5332(4) 0.0589 1.0000 Uiso .
H241 H 0.0117(3) 0.2295(3) 0.4404(3) 0.0485 1.0000 Uiso .
H261 H 0.2682(4) 0.3869(3) 0.5886(5) 0.0691 1.0000 Uiso .
H262 H 0.2953(4) 0.3233(3) 0.6379(5) 0.0691 1.0000 Uiso .
H263 H 0.3278(4) 0.3350(3) 0.5540(5) 0.0691 1.0000 Uiso .
H271 H -0.0660(4) 0.3255(4) 0.4410(5) 0.0766 1.0000 Uiso .
H272 H -0.0368(4) 0.3710(4) 0.5150(5) 0.0766 1.0000 Uiso .
H273 H -0.0089(4) 0.3872(4) 0.4303(5) 0.0766 1.0000 Uiso .
H281 H 0.0755(4) 0.1348(3) 0.4428(4) 0.0506 1.0000 Uiso .
H282 H 0.1434(4) 0.1208(3) 0.5188(4) 0.0506 1.0000 Uiso .
H283 H 0.1752(4) 0.1383(3) 0.4361(4) 0.0506 1.0000 Uiso .
H291 H 0.4409(4) 0.4413(3) 0.1734(3) 0.0469 1.0000 Uiso .
H292 H 0.3617(4) 0.4490(3) 0.1056(3) 0.0469 1.0000 Uiso .
H301 H 0.3421(4) 0.4931(3) 0.2323(3) 0.0437 1.0000 Uiso .
H302 H 0.2685(4) 0.4458(3) 0.1942(3) 0.0437 1.0000 Uiso .
H311 H 0.4488(3) 0.3664(3) 0.0554(3) 0.0386 1.0000 Uiso .
H312 H 0.4376(3) 0.2946(3) 0.0850(3) 0.0386 1.0000 Uiso .
H321 H 0.5482(3) 0.3873(3) 0.1595(3) 0.0441 1.0000 Uiso .
H322 H 0.5748(3) 0.3191(3) 0.1279(3) 0.0441 1.0000 Uiso .
H331 H 0.2919(3) 0.3506(3) 0.0515(3) 0.0414 1.0000 Uiso .
H332 H 0.2538(3) 0.3573(3) 0.1336(3) 0.0414 1.0000 Uiso .
H351 H 0.2231(3) 0.2529(3) 0.0045(3) 0.0498 1.0000 Uiso .
H361 H 0.2175(4) 0.1405(3) 0.0187(4) 0.0570 1.0000 Uiso .
H371 H 0.2897(4) 0.0932(3) 0.1345(3) 0.0492 1.0000 Uiso .
H381 H 0.3529(3) 0.1594(3) 0.2332(3) 0.0432 1.0000 Uiso .
H411 H 0.1270(3) 0.4477(3) 0.4169(3) 0.0453 1.0000 Uiso .
H431 H 0.3537(3) 0.5240(2) 0.5039(3) 0.0403 1.0000 Uiso .
H451 H 0.1113(4) 0.3814(3) 0.3133(4) 0.0547 1.0000 Uiso .
H452 H 0.1683(4) 0.3981(3) 0.2453(4) 0.0547 1.0000 Uiso .
H453 H 0.1933(4) 0.3390(3) 0.3032(4) 0.0547 1.0000 Uiso .
H461 H 0.2355(4) 0.5441(3) 0.5689(4) 0.0596 1.0000 Uiso .
H462 H 0.1468(4) 0.5474(3) 0.5122(4) 0.0596 1.0000 Uiso .
H463 H 0.1706(4) 0.4851(3) 0.5651(4) 0.0596 1.0000 Uiso .
H471 H 0.4713(3) 0.5103(3) 0.4412(4) 0.0485 1.0000 Uiso .
H472 H 0.4528(3) 0.5037(3) 0.3471(4) 0.0485 1.0000 Uiso .
H473 H 0.4763(3) 0.4416(3) 0.4005(4) 0.0485 1.0000 Uiso .
H501 H 0.7776(3) 0.3274(3) 0.3759(3) 0.0444 1.0000 Uiso .
H521 H 0.7161(3) 0.1606(3) 0.2653(3) 0.0445 1.0000 Uiso .
H541 H 0.6893(4) 0.4130(3) 0.3625(4) 0.0559 1.0000 Uiso .
H542 H 0.6321(4) 0.4188(3) 0.2782(4) 0.0559 1.0000 Uiso .
H543 H 0.5901(4) 0.3960(3) 0.3540(4) 0.0559 1.0000 Uiso .
H551 H 0.8438(3) 0.1666(3) 0.3464(4) 0.0573 1.0000 Uiso .
H552 H 0.8872(3) 0.2357(3) 0.3470(4) 0.0573 1.0000 Uiso .
H553 H 0.8432(3) 0.2125(3) 0.4214(4) 0.0573 1.0000 Uiso .
H561 H 0.5880(4) 0.1463(3) 0.1896(4) 0.0533 1.0000 Uiso .
H562 H 0.5530(4) 0.2091(3) 0.1424(4) 0.0533 1.0000 Uiso .
H563 H 0.5101(4) 0.1854(3) 0.2173(4) 0.0533 1.0000 Uiso .
H1011 H 0.0101(5) 0.0671(4) 0.3102(6) 0.0842 1.0000 Uiso .
H1021 H -0.1017(6) 0.0669(4) 0.2103(5) 0.0939 1.0000 Uiso .
H1031 H -0.2376(6) 0.0373(4) 0.2384(6) 0.1019 1.0000 Uiso .
H1041 H -0.2569(5) 0.0066(4) 0.3652(6) 0.0923 1.0000 Uiso .
H1051 H -0.1423(6) 0.0074(4) 0.4653(5) 0.0916 1.0000 Uiso .
H1061 H -0.0099(5) 0.0420(3) 0.4378(5) 0.0767 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'Sm  ' -0.1638 3.4418 24.0042 2.4727 19.4258 0.1965 13.4396 14.3996 2.8960
128.0070 2.2096 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Sm1 . Cl2 . 75.97(4) yes
Cl1 . Sm1 . N1 . 100.83(11) yes
Cl2 . Sm1 . N1 . 103.49(12) yes
Cl1 . Sm1 . N2 . 86.20(11) yes
Cl2 . Sm1 . N2 . 143.24(11) yes
N1 . Sm1 . N2 . 111.37(16) yes
Cl1 . Sm1 . N3 . 146.5(1) yes
Cl2 . Sm1 . N3 . 136.9(1) yes
N1 . Sm1 . N3 . 69.31(15) yes
N2 . Sm1 . N3 . 69.37(14) yes
Cl1 . Sm1 . N4 . 144.66(11) yes
Cl2 . Sm1 . N4 . 78.7(1) yes
N1 . Sm1 . N4 . 108.80(15) yes
N2 . Sm1 . N4 . 100.10(15) yes
N3 . Sm1 . N4 . 65.15(14) yes
Cl1 . Sm2 . Cl2 . 76.11(4) yes
Cl1 . Sm2 . N5 . 104.22(11) yes
Cl2 . Sm2 . N5 . 103.79(11) yes
Cl1 . Sm2 . N6 . 142.65(11) yes
Cl2 . Sm2 . N6 . 91.2(1) yes
N5 . Sm2 . N6 . 112.93(15) yes
Cl1 . Sm2 . N7 . 130.8(1) yes
Cl2 . Sm2 . N7 . 152.8(1) yes
N5 . Sm2 . N7 . 69.11(14) yes
N6 . Sm2 . N7 . 69.34(14) yes
Cl1 . Sm2 . N8 . 74.9(1) yes
Cl2 . Sm2 . N8 . 138.9(1) yes
N5 . Sm2 . N8 . 111.17(14) yes
N6 . Sm2 . N8 . 94.50(14) yes
N7 . Sm2 . N8 . 64.18(14) yes
Sm1 . Cl1 . Sm2 . 103.97(4) yes
Sm1 . Cl2 . Sm2 . 103.76(4) yes
Sm1 . N1 . C2 . 124.1(3) yes
Sm1 . N1 . C11 . 125.5(3) yes
C2 . N1 . C11 . 110.2(4) yes
Sm1 . N2 . C4 . 122.9(3) yes
Sm1 . N2 . C20 . 124.6(3) yes
C4 . N2 . C20 . 112.3(4) yes
Sm1 . N3 . C1 . 106.8(3) yes
Sm1 . N3 . C3 . 104.6(3) yes
C1 . N3 . C3 . 112.1(4) yes
Sm1 . N3 . C5 . 113.4(3) yes
C1 . N3 . C5 . 109.7(4) yes
C3 . N3 . C5 . 110.1(4) yes
Sm1 . N4 . C6 . 117.4(4) yes
Sm1 . N4 . C10 . 124.7(4) yes
C6 . N4 . C10 . 117.1(5) yes
Sm2 . N5 . C30 . 123.7(3) yes
Sm2 . N5 . C39 . 126.2(3) yes
C30 . N5 . C39 . 109.8(4) yes
Sm2 . N6 . C32 . 123.6(3) yes
Sm2 . N6 . C48 . 125.5(3) yes
C32 . N6 . C48 . 110.9(4) yes
Sm2 . N7 . C29 . 105.5(3) yes
Sm2 . N7 . C31 . 108.5(3) yes
C29 . N7 . C31 . 110.4(4) yes
Sm2 . N7 . C33 . 109.5(3) yes
C29 . N7 . C33 . 112.2(4) yes
C31 . N7 . C33 . 110.5(4) yes
Sm2 . N8 . C34 . 118.3(3) yes
Sm2 . N8 . C38 . 124.3(3) yes
C34 . N8 . C38 . 117.3(5) yes
N3 . C1 . C2 . 111.0(4) yes
N1 . C2 . C1 . 109.1(4) yes
N3 . C3 . C4 . 110.8(5) yes
N2 . C4 . C3 . 109.4(4) yes
N3 . C5 . C6 . 111.7(4) yes
N4 . C6 . C5 . 116.4(5) yes
N4 . C6 . C7 . 122.9(6) yes
C5 . C6 . C7 . 120.5(5) yes
C6 . C7 . C8 . 118.8(6) yes
C7 . C8 . C9 . 119.0(5) yes
C8 . C9 . C10 . 118.3(6) yes
N4 . C10 . C9 . 123.6(6) yes
N1 . C11 . C12 . 120.4(5) yes
N1 . C11 . C16 . 121.6(5) yes
C12 . C11 . C16 . 118.0(5) yes
C11 . C12 . C13 . 119.9(5) yes
C11 . C12 . C17 . 120.1(5) yes
C13 . C12 . C17 . 120.0(5) yes
C12 . C13 . C14 . 122.7(5) yes
C13 . C14 . C15 . 117.3(5) yes
C13 . C14 . C18 . 121.9(6) yes
C15 . C14 . C18 . 120.8(5) yes
C14 . C15 . C16 . 121.7(5) yes
C11 . C16 . C15 . 120.4(5) yes
C11 . C16 . C19 . 119.9(5) yes
C15 . C16 . C19 . 119.7(5) yes
N2 . C20 . C21 . 120.5(5) yes
N2 . C20 . C25 . 121.3(5) yes
C21 . C20 . C25 . 118.1(5) yes
C20 . C21 . C22 . 119.7(6) yes
C20 . C21 . C26 . 121.0(5) yes
C22 . C21 . C26 . 119.3(6) yes
C21 . C22 . C23 . 122.6(6) yes
C22 . C23 . C24 . 117.6(5) yes
C22 . C23 . C27 . 120.8(7) yes
C24 . C23 . C27 . 121.6(6) yes
C23 . C24 . C25 . 121.4(5) yes
C20 . C25 . C24 . 120.3(6) yes
C20 . C25 . C28 . 120.8(5) yes
C24 . C25 . C28 . 118.8(5) yes
N7 . C29 . C30 . 111.4(5) yes
N5 . C30 . C29 . 109.8(4) yes
N7 . C31 . C32 . 110.6(4) yes
N6 . C32 . C31 . 110.5(4) yes
N7 . C33 . C34 . 111.3(4) yes
N8 . C34 . C33 . 115.9(5) yes
N8 . C34 . C35 . 121.8(5) yes
C33 . C34 . C35 . 122.3(5) yes
C34 . C35 . C36 . 119.2(5) yes
C35 . C36 . C37 . 118.8(6) yes
C36 . C37 . C38 . 117.6(6) yes
N8 . C38 . C37 . 125.2(5) yes
N5 . C39 . C40 . 121.8(5) yes
N5 . C39 . C44 . 120.5(5) yes
C40 . C39 . C44 . 117.7(5) yes
C39 . C40 . C41 . 119.9(5) yes
C39 . C40 . C45 . 120.5(5) yes
C41 . C40 . C45 . 119.6(5) yes
C40 . C41 . C42 . 122.8(5) yes
C41 . C42 . C43 . 117.8(5) yes
C41 . C42 . C46 . 120.4(5) yes
C43 . C42 . C46 . 121.7(5) yes
C42 . C43 . C44 . 121.2(5) yes
C39 . C44 . C43 . 120.6(5) yes
C39 . C44 . C47 . 119.2(5) yes
C43 . C44 . C47 . 120.2(5) yes
N6 . C48 . C49 . 122.0(5) yes
N6 . C48 . C53 . 119.0(4) yes
C49 . C48 . C53 . 119.0(5) yes
C48 . C49 . C50 . 119.6(5) yes
C48 . C49 . C54 . 120.6(5) yes
C50 . C49 . C54 . 119.9(5) yes
C49 . C50 . C51 . 122.1(5) yes
C50 . C51 . C52 . 117.7(5) yes
C50 . C51 . C55 . 121.5(5) yes
C52 . C51 . C55 . 120.8(5) yes
C51 . C52 . C53 . 122.1(5) yes
C48 . C53 . C52 . 119.6(5) yes
C48 . C53 . C56 . 119.3(5) yes
C52 . C53 . C56 . 121.1(5) yes
C102 . C101 . C106 . 121.0(8) yes
C101 . C102 . C103 . 118.9(9) yes
C102 . C103 . C104 . 120.4(9) yes
C103 . C104 . C105 . 120.3(8) yes
C104 . C105 . C106 . 119.6(9) yes
C101 . C106 . C105 . 119.7(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 . Cl1 . 2.7956(12) yes
Sm1 . Cl2 . 2.8317(13) yes
Sm1 . N1 . 2.247(4) yes
Sm1 . N2 . 2.265(4) yes
Sm1 . N3 . 2.559(4) yes
Sm1 . N4 . 2.656(4) yes
Sm2 . Cl1 . 2.8234(13) yes
Sm2 . Cl2 . 2.7954(12) yes
Sm2 . N5 . 2.260(4) yes
Sm2 . N6 . 2.255(4) yes
Sm2 . N7 . 2.585(4) yes
Sm2 . N8 . 2.589(4) yes
N1 . C2 . 1.477(7) yes
N1 . C11 . 1.427(7) yes
N2 . C4 . 1.469(7) yes
N2 . C20 . 1.418(6) yes
N3 . C1 . 1.480(7) yes
N3 . C3 . 1.481(7) yes
N3 . C5 . 1.484(7) yes
N4 . C6 . 1.335(7) yes
N4 . C10 . 1.338(7) yes
N5 . C30 . 1.467(6) yes
N5 . C39 . 1.415(7) yes
N6 . C32 . 1.463(6) yes
N6 . C48 . 1.423(6) yes
N7 . C29 . 1.475(7) yes
N7 . C31 . 1.484(7) yes
N7 . C33 . 1.466(7) yes
N8 . C34 . 1.358(6) yes
N8 . C38 . 1.330(7) yes
C1 . C2 . 1.519(8) yes
C3 . C4 . 1.524(8) yes
C5 . C6 . 1.507(8) yes
C6 . C7 . 1.392(8) yes
C7 . C8 . 1.39(1) yes
C8 . C9 . 1.36(1) yes
C9 . C10 . 1.397(8) yes
C11 . C12 . 1.406(7) yes
C11 . C16 . 1.413(7) yes
C12 . C13 . 1.388(8) yes
C12 . C17 . 1.515(8) yes
C13 . C14 . 1.389(8) yes
C14 . C15 . 1.391(8) yes
C14 . C18 . 1.501(8) yes
C15 . C16 . 1.397(8) yes
C16 . C19 . 1.509(8) yes
C20 . C21 . 1.395(8) yes
C20 . C25 . 1.423(8) yes
C21 . C22 . 1.393(8) yes
C21 . C26 . 1.514(9) yes
C22 . C23 . 1.376(9) yes
C23 . C24 . 1.400(9) yes
C23 . C27 . 1.526(8) yes
C24 . C25 . 1.378(8) yes
C25 . C28 . 1.500(8) yes
C29 . C30 . 1.511(8) yes
C31 . C32 . 1.518(7) yes
C33 . C34 . 1.503(8) yes
C34 . C35 . 1.383(8) yes
C35 . C36 . 1.398(9) yes
C36 . C37 . 1.390(9) yes
C37 . C38 . 1.366(8) yes
C39 . C40 . 1.414(8) yes
C39 . C44 . 1.418(7) yes
C40 . C41 . 1.380(8) yes
C40 . C45 . 1.505(7) yes
C41 . C42 . 1.382(8) yes
C42 . C43 . 1.397(8) yes
C42 . C46 . 1.512(8) yes
C43 . C44 . 1.389(8) yes
C44 . C47 . 1.513(8) yes
C48 . C49 . 1.389(7) yes
C48 . C53 . 1.416(7) yes
C49 . C50 . 1.399(7) yes
C49 . C54 . 1.507(8) yes
C50 . C51 . 1.384(8) yes
C51 . C52 . 1.386(8) yes
C51 . C55 . 1.519(7) yes
C52 . C53 . 1.383(8) yes
C53 . C56 . 1.505(8) yes
C101 . C102 . 1.346(12) yes
C101 . C106 . 1.372(12) yes
C102 . C103 . 1.384(13) yes
C103 . C104 . 1.357(13) yes
C104 . C105 . 1.360(12) yes
C105 . C106 . 1.368(11) yes
