#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124580.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_4124580
loop_
_publ_author_name
'Blake, Matthew P.'
'Kaltsoyannis, Nikolas'
'Mountford, Philip'
_publ_section_title
;
 Probing the Limits of Alkaline Earth-Transition Metal Bonding: An
 Experimental and Computational Study.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12352
_journal_page_last               12368
_journal_paper_doi               10.1021/jacs.5b07866
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C75 H124 Co3 O12 P3 Sm1, 0.25 (C6 H14)'
_chemical_formula_sum            'C76.5 H127.5 Co3 O12 P3 Sm'
_chemical_formula_weight         1659.47
_chemical_name_systematic
;
Sm{Co(CO)3(PCy3)}3(THF)3
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.123(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6944(6)
_cell_length_b                   11.0900(3)
_cell_length_c                   36.5676(9)
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      3
_cell_volume                     8173.1(4)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            41842
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         76.932
_diffrn_reflns_theta_min         3.869
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.985
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3482
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0710
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         8984
_refine_ls_number_restraints     785
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.1092
_refine_ls_shift/su_max          0.0237400
_refine_ls_shift/su_mean         0.0008794
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 24.7 -45.3 -1.99 6.24 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0177
_refine_ls_wR_factor_gt          0.0131
_refine_ls_wR_factor_ref         0.0129
_reflns_limit_h_max              25
_reflns_limit_h_min              -26
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                9893
_reflns_number_total             16681
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.97
_oxford_diffrn_Wilson_scale      0.77
_oxford_refine_ls_r_factor_ref   0.1010
_oxford_refine_ls_scale          1.3402(16)
_oxford_reflns_number_all        16681
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ja5b07866_si_002.cif
_cod_data_source_block           compound_27
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C76.50 H127.50 Co3 O12 P3 Sm1'
_cod_database_code               4124580
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.982763(15) 0.61951(4) 0.624641(9) 0.0301 1.0000 Uani . U . .
Co1 Co 1.11141(4) 0.49854(9) 0.62880(2) 0.0327 1.0000 Uani . . . .
Co2 Co 0.94864(5) 0.57500(9) 0.69602(3) 0.0375 1.0000 Uani . . . .
Co3 Co 0.78478(5) 0.81921(11) 0.53955(3) 0.0445 1.0000 Uani . U . .
P1 P 1.21150(7) 0.41405(16) 0.63958(4) 0.0384 1.0000 Uani . U . .
P2 P 0.92607(8) 0.52028(16) 0.75027(4) 0.0364 1.0000 Uani . U . .
P3 P 0.69676(7) 0.89814(16) 0.55538(4) 0.0335 1.0000 Uani . U . .
O1 O 1.1542(2) 0.7377(5) 0.65458(13) 0.0514 1.0000 Uani . . . .
O2 O 1.0524(2) 0.3159(5) 0.66824(14) 0.0530 1.0000 Uani . . . .
O3 O 1.0770(2) 0.4862(4) 0.54753(13) 0.0521 1.0000 Uani . . . .
O4 O 0.8865(3) 0.3686(7) 0.65369(17) 0.0868 1.0000 Uani . . . .
O5 O 1.0891(2) 0.6110(5) 0.72504(12) 0.0507 1.0000 Uani . . . .
O6 O 0.8758(3) 0.8011(6) 0.68200(15) 0.0646 1.0000 Uani . . . .
O7 O 0.8768(2) 0.7014(5) 0.60162(13) 0.0515 1.0000 Uani . U . .
O8 O 0.8493(4) 1.0218(8) 0.5121(2) 0.1108 1.0000 Uani . . . .
O9 O 0.7420(3) 0.6423(7) 0.48078(18) 0.0932 1.0000 Uani . . . .
O10 O 1.0001(2) 0.8329(4) 0.64126(11) 0.0393 1.0000 Uani . U . 1
O11 O 0.99704(19) 0.7168(4) 0.56677(10) 0.0321 1.0000 Uani . U . 1
O12 O 0.9223(2) 0.4657(4) 0.58247(12) 0.0434 1.0000 Uani . U . .
C1 C 1.1341(3) 0.6410(7) 0.64505(15) 0.0321 1.0000 Uani . . . .
C2 C 1.0736(3) 0.3914(8) 0.6531(2) 0.0483 1.0000 Uani . . . .
C3 C 1.0882(3) 0.4891(7) 0.57981(19) 0.0411 1.0000 Uani . . . .
C4 C 0.9124(4) 0.4510(9) 0.6692(2) 0.0627 1.0000 Uani . . . .
C5 C 1.0330(3) 0.5977(7) 0.71249(17) 0.0442 1.0000 Uani . . . .
C6 C 0.9027(3) 0.7107(7) 0.68708(17) 0.0391 1.0000 Uani . . . .
C7 C 0.8365(3) 0.7519(8) 0.57762(19) 0.0511 1.0000 Uani . U . .
C8 C 0.8234(4) 0.9447(10) 0.5224(2) 0.0661 1.0000 Uani . . . .
C9 C 0.7562(3) 0.7166(8) 0.5039(2) 0.0571 1.0000 Uani . . . .
C10 C 1.2683(3) 0.4790(8) 0.6147(2) 0.0633 1.0000 Uani D U . .
C11 C 1.2541(4) 0.5989(8) 0.6002(3) 0.0739 1.0000 Uani D U . .
C12 C 1.2927(3) 0.6489(9) 0.5714(3) 0.0741 1.0000 Uani D U . .
C13 C 1.3670(4) 0.6194(10) 0.5874(3) 0.0840 1.0000 Uani D U . .
C14 C 1.3833(4) 0.5005(9) 0.6018(3) 0.0855 1.0000 Uani D U . .
C15 C 1.3411(3) 0.4590(9) 0.6271(2) 0.0712 1.0000 Uani D U . .
C16 C 1.2117(4) 0.2492(8) 0.6256(2) 0.0739 1.0000 Uani D U . .
C17 C 1.1629(4) 0.2177(8) 0.5918(3) 0.0841 1.0000 Uani D U . .
C18 C 1.1558(4) 0.0873(7) 0.5821(3) 0.0722 1.0000 Uani D U . .
C19 C 1.2192(5) 0.0152(9) 0.5916(4) 0.0986 1.0000 Uani D U . .
C20 C 1.2667(5) 0.0463(10) 0.6262(3) 0.1129 1.0000 Uani D U . .
C21 C 1.2763(4) 0.1800(8) 0.6352(2) 0.0707 1.0000 Uani D U . .
C22 C 1.2565(3) 0.4058(5) 0.68934(15) 0.0355 1.0000 Uani D U . .
C23 C 1.2162(4) 0.3341(7) 0.71296(17) 0.0532 1.0000 Uani D U . .
C24 C 1.2552(4) 0.3240(7) 0.75419(17) 0.0662 1.0000 Uani D U . .
C25 C 1.2732(4) 0.4499(6) 0.77140(17) 0.0551 1.0000 Uani D U . .
C26 C 1.3121(3) 0.5210(7) 0.74756(15) 0.0537 1.0000 Uani D U . .
C27 C 1.2728(3) 0.5330(5) 0.70651(15) 0.0385 1.0000 Uani D U . .
C28 C 0.9663(3) 0.3793(7) 0.77172(19) 0.0542 1.0000 Uani D U . .
C29 C 0.9452(4) 0.2715(6) 0.7452(2) 0.0724 1.0000 Uani D U . .
C30 C 0.9725(4) 0.1531(8) 0.7645(3) 0.0990 1.0000 Uani D U . .
C31 C 1.0478(4) 0.1610(10) 0.7771(3) 0.1114 1.0000 Uani D U . .
C32 C 1.0697(5) 0.2718(9) 0.8013(3) 0.0990 1.0000 Uani D U . .
C33 C 1.0419(3) 0.3920(8) 0.7822(2) 0.0728 1.0000 Uani D U . .
C34 C 0.9403(7) 0.6390(18) 0.7889(6) 0.0334 0.5000 Uani D U 1 4
C35 C 0.9518(15) 0.591(2) 0.8289(5) 0.0435 0.5000 Uani D U 1 4
C36 C 0.9494(9) 0.7011(17) 0.8555(5) 0.0597 0.5000 Uani D U 1 4
C37 C 1.0021(8) 0.7958(16) 0.8517(4) 0.0551 0.5000 Uani D U 1 4
C38 C 0.9997(10) 0.8375(19) 0.8116(5) 0.0692 0.5000 Uani D U 1 4
C39 C 0.9958(7) 0.7284(13) 0.7856(4) 0.0490 0.5000 Uani D U 1 4
C40 C 0.8387(9) 0.4780(16) 0.7455(4) 0.0419 0.5000 Uani D U 1 1
C41 C 0.8188(3) 0.4183(6) 0.77892(18) 0.0504 1.0000 Uani D U 1 1
C42 C 0.7464(5) 0.3815(14) 0.7679(5) 0.0524 0.5000 Uani D U 1 1
C43 C 0.7000(7) 0.4867(14) 0.7544(4) 0.0470 0.5000 Uani D U 1 1
C44 C 0.7179(8) 0.547(2) 0.7208(5) 0.0464 0.5000 Uani D U 1 1
C45 C 0.7911(6) 0.5780(13) 0.7286(5) 0.0431 0.5000 Uani D U 1 1
C46 C 0.7197(3) 1.0353(7) 0.58422(17) 0.0525 1.0000 Uani D U . .
C47 C 0.7627(4) 1.0075(7) 0.62236(18) 0.0618 1.0000 Uani D U . .
C48 C 0.7967(4) 1.1166(9) 0.6436(3) 0.0931 1.0000 Uani D U . .
C49 C 0.7435(4) 1.2089(8) 0.6470(3) 0.0898 1.0000 Uani D U . .
C50 C 0.6991(5) 1.2371(7) 0.6086(2) 0.0811 1.0000 Uani D U . .
C51 C 0.6659(3) 1.1236(6) 0.5898(2) 0.0611 1.0000 Uani D U . .
C52 C 0.6293(3) 0.9467(6) 0.51501(17) 0.0412 1.0000 Uani D U . .
C53 C 0.6554(4) 1.0377(6) 0.49073(19) 0.0532 1.0000 Uani D U . .
C54 C 0.6035(4) 1.0784(8) 0.4569(2) 0.0738 1.0000 Uani D U . .
C55 C 0.5720(4) 0.9717(7) 0.4345(2) 0.0642 1.0000 Uani D U . .
C56 C 0.5437(3) 0.8866(8) 0.45875(18) 0.0606 1.0000 Uani D U . .
C57 C 0.5956(3) 0.8421(6) 0.49226(17) 0.0481 1.0000 Uani D U . .
C58 C 0.6574(8) 0.8119(13) 0.5872(5) 0.0395 0.5000 Uani D U 2 1
C59 C 0.5856(8) 0.8381(18) 0.5891(5) 0.0446 0.5000 Uani D U 2 1
C60 C 0.5631(10) 0.7612(14) 0.6187(4) 0.0604 0.5000 Uani D U 2 1
C61 C 0.5797(8) 0.6282(15) 0.6165(5) 0.0702 0.5000 Uani D U 2 1
C62 C 0.6560(8) 0.617(2) 0.6198(5) 0.0654 0.5000 Uani D U 2 1
C63 C 0.6648(9) 0.6750(11) 0.5816(4) 0.0586 0.5000 Uani D U 2 1
C64 C 0.9591(4) 0.9304(6) 0.6215(2) 0.0476 1.0000 Uani . U . 1
C65 C 0.9939(4) 1.0459(7) 0.6344(2) 0.0538 1.0000 Uani . U . 1
C66 C 1.0394(8) 1.0158(15) 0.6726(4) 0.0525 0.5000 Uani . U . 1
C67 C 1.0383(3) 0.8859(7) 0.67711(17) 0.0433 1.0000 Uani . U . 1
C68 C 1.0539(3) 0.7921(6) 0.56414(16) 0.0374 1.0000 Uani . U . 1
C69 C 1.0256(3) 0.8621(7) 0.52900(16) 0.0455 1.0000 Uani . U . 1
C70 C 0.9705(7) 0.8004(15) 0.5047(4) 0.0420 0.5000 Uani . U . 1
C71 C 0.9593(3) 0.6912(6) 0.52920(14) 0.0359 1.0000 Uani . U . 1
C72 C 0.8518(4) 0.4688(7) 0.5631(3) 0.0703 1.0000 Uani . U . .
C73 C 0.8480(5) 0.3546(8) 0.5377(3) 0.0806 1.0000 Uani . U . .
C74 C 0.8911(5) 0.2624(9) 0.5620(3) 0.0867 1.0000 Uani . U . .
C75 C 0.9453(5) 0.3394(8) 0.5810(3) 0.0728 1.0000 Uani . U . .
C101 C 0.6466(7) 0.4086(13) 0.5221(5) 0.0686 0.5000 Uani D U . .
C102 C 0.5726(6) 0.3922(11) 0.5188(4) 0.0595 0.5000 Uani D U . .
C103 C 0.5369(4) 0.5036(10) 0.4997(4) 0.0547 0.5000 Uani D U . .
C341 C 0.9605(10) 0.6234(17) 0.7884(7) 0.0493 0.5000 Uani D U 1 3
C351 C 0.9441(19) 0.602(3) 0.8259(7) 0.0652 0.5000 Uani D U 1 3
C361 C 0.9837(13) 0.6832(17) 0.8577(6) 0.0795 0.5000 Uani D U 1 3
C371 C 0.9584(11) 0.8102(16) 0.8484(5) 0.0721 0.5000 Uani D U 1 3
C381 C 0.9711(9) 0.8486(18) 0.8104(4) 0.0550 0.5000 Uani D U 1 3
C391 C 0.9440(8) 0.7567(12) 0.7794(3) 0.0482 0.5000 Uani D U 1 3
C401 C 0.8349(8) 0.5147(14) 0.7515(4) 0.0475 0.5000 Uani D U 1 2
C421 C 0.7454(7) 0.4215(17) 0.7816(4) 0.0660 0.5000 Uani D U 1 2
C431 C 0.6969(9) 0.420(2) 0.7441(4) 0.0719 0.5000 Uani D U 1 2
C441 C 0.7151(9) 0.514(2) 0.7176(6) 0.0607 0.5000 Uani D U 1 2
C451 C 0.7875(6) 0.5120(17) 0.7135(4) 0.0499 0.5000 Uani D U 1 2
C581 C 0.6495(8) 0.7882(15) 0.5781(4) 0.0337 0.5000 Uani D U 2 2
C591 C 0.5958(8) 0.8511(16) 0.5968(5) 0.0358 0.5000 Uani D U 2 2
C601 C 0.5492(7) 0.7475(13) 0.6064(4) 0.0395 0.5000 Uani D U 2 2
C611 C 0.5944(6) 0.6602(12) 0.6365(4) 0.0414 0.5000 Uani D U 2 2
C621 C 0.6400(7) 0.5928(14) 0.6131(5) 0.0419 0.5000 Uani D U 2 2
C631 C 0.6909(6) 0.6988(11) 0.6084(4) 0.0356 0.5000 Uani D U 2 2
C661 C 1.0627(8) 1.0005(14) 0.6624(4) 0.0455 0.5000 Uani . U . 2
C701 C 0.9929(8) 0.7547(14) 0.5053(4) 0.0428 0.5000 Uani . U . 2
H101 H 1.2585 0.4334 0.5921 0.0758 1.0000 Uiso R . . .
H111 H 1.2637 0.6513 0.6213 0.0955 1.0000 Uiso R . . .
H112 H 1.2081 0.6027 0.5888 0.0955 1.0000 Uiso R . . .
H121 H 1.2862 0.7334 0.5683 0.1000 1.0000 Uiso R . . .
H122 H 1.2773 0.6097 0.5480 0.1000 1.0000 Uiso R . . .
H131 H 1.3832 0.6723 0.6078 0.1083 1.0000 Uiso R . . .
H132 H 1.3894 0.6349 0.5679 0.1083 1.0000 Uiso R . . .
H141 H 1.4291 0.4955 0.6138 0.1047 1.0000 Uiso R . . .
H142 H 1.3741 0.4475 0.5808 0.1047 1.0000 Uiso R . . .
H151 H 1.3556 0.5047 0.6494 0.0910 1.0000 Uiso R . . .
H152 H 1.3489 0.3757 0.6325 0.0910 1.0000 Uiso R . . .
H161 H 1.1906 0.2155 0.6438 0.0904 1.0000 Uiso R . . .
H171 H 1.1780 0.2558 0.5720 0.1087 1.0000 Uiso R . . .
H172 H 1.1207 0.2493 0.5929 0.1087 1.0000 Uiso R . . .
H181 H 1.1259 0.0548 0.5958 0.0972 1.0000 Uiso R . . .
H182 H 1.1374 0.0793 0.5560 0.0972 1.0000 Uiso R . . .
H191 H 1.2397 0.0211 0.5710 0.1207 1.0000 Uiso R . . .
H192 H 1.2072 -0.0663 0.5946 0.1207 1.0000 Uiso R . . .
H201 H 1.3085 0.0186 0.6231 0.1338 1.0000 Uiso R . . .
H202 H 1.2555 0.0058 0.6468 0.1338 1.0000 Uiso R . . .
H211 H 1.2951 0.1873 0.6613 0.0956 1.0000 Uiso R . . .
H212 H 1.3051 0.2159 0.6214 0.0956 1.0000 Uiso R . . .
H221 H 1.2973 0.3655 0.6904 0.0507 1.0000 Uiso R . . .
H231 H 1.2091 0.2550 0.7029 0.0768 1.0000 Uiso R . . .
H232 H 1.1746 0.3720 0.7118 0.0768 1.0000 Uiso R . . .
H241 H 1.2951 0.2802 0.7555 0.0882 1.0000 Uiso R . . .
H242 H 1.2286 0.2832 0.7683 0.0882 1.0000 Uiso R . . .
H251 H 1.2988 0.4421 0.7964 0.0749 1.0000 Uiso R . . .
H252 H 1.2333 0.4922 0.7717 0.0749 1.0000 Uiso R . . .
H261 H 1.3215 0.5993 0.7580 0.0769 1.0000 Uiso R . . .
H262 H 1.3525 0.4799 0.7479 0.0769 1.0000 Uiso R . . .
H271 H 1.2981 0.5764 0.6922 0.0559 1.0000 Uiso R . . .
H272 H 1.2326 0.5749 0.7061 0.0559 1.0000 Uiso R . . .
H281 H 0.9510 0.3640 0.7939 0.0688 1.0000 Uiso R . . .
H291 H 0.9629 0.2825 0.7236 0.0957 1.0000 Uiso R . . .
H292 H 0.8982 0.2679 0.7378 0.0957 1.0000 Uiso R . . .
H301 H 0.9541 0.1409 0.7857 0.1163 1.0000 Uiso R . . .
H302 H 0.9604 0.0878 0.7474 0.1163 1.0000 Uiso R . . .
H311 H 1.0640 0.0906 0.7910 0.1349 1.0000 Uiso R . . .
H312 H 1.0662 0.1662 0.7556 0.1349 1.0000 Uiso R . . .
H321 H 1.1168 0.2756 0.8080 0.1244 1.0000 Uiso R . . .
H322 H 1.0531 0.2630 0.8234 0.1244 1.0000 Uiso R . . .
H331 H 1.0543 0.4575 0.7991 0.0943 1.0000 Uiso R . . .
H332 H 1.0589 0.4047 0.7605 0.0943 1.0000 Uiso R . . .
H341 H 0.9005 0.6845 0.7850 0.0566 0.5000 Uiso R . 1 4
H351 H 0.9934 0.5507 0.8351 0.0645 0.5000 Uiso R . 1 4
H352 H 0.9175 0.5363 0.8309 0.0645 0.5000 Uiso R . 1 4
H361 H 0.9588 0.6725 0.8806 0.0672 0.5000 Uiso R . 1 4
H362 H 0.9066 0.7371 0.8496 0.0672 0.5000 Uiso R . 1 4
H371 H 0.9968 0.8621 0.8672 0.0659 0.5000 Uiso R . 1 4
H372 H 1.0451 0.7622 0.8603 0.0659 0.5000 Uiso R . 1 4
H381 H 1.0367 0.8867 0.8105 0.0764 0.5000 Uiso R . 1 4
H382 H 0.9600 0.8827 0.8037 0.0764 0.5000 Uiso R . 1 4
H391 H 1.0371 0.6877 0.7930 0.0612 0.5000 Uiso R . 1 4
H392 H 0.9897 0.7542 0.7603 0.0612 0.5000 Uiso R . 1 4
H401 H 0.8317 0.4164 0.7269 0.0489 0.5000 Uiso R . 1 1
H411 H 0.8253 0.4728 0.7995 0.0684 1.0000 Uiso R . 1 1
H412 H 0.8457 0.3488 0.7859 0.0684 1.0000 Uiso R . 1 1
H421 H 0.7339 0.3453 0.7888 0.0752 0.5000 Uiso R . 1 1
H422 H 0.7407 0.3250 0.7479 0.0752 0.5000 Uiso R . 1 1
H431 H 0.7073 0.5450 0.7739 0.0765 0.5000 Uiso R . 1 1
H432 H 0.6549 0.4618 0.7491 0.0765 0.5000 Uiso R . 1 1
H441 H 0.6918 0.6177 0.7142 0.0671 0.5000 Uiso R . 1 1
H442 H 0.7076 0.4907 0.7007 0.0671 0.5000 Uiso R . 1 1
H451 H 0.7985 0.6466 0.7445 0.0599 0.5000 Uiso R . 1 1
H452 H 0.8013 0.5975 0.7052 0.0599 0.5000 Uiso R . 1 1
H461 H 0.7480 1.0795 0.5720 0.0659 1.0000 Uiso R . . .
H471 H 0.7350 0.9735 0.6371 0.0871 1.0000 Uiso R . . .
H472 H 0.7955 0.9504 0.6197 0.0871 1.0000 Uiso R . . .
H481 H 0.8231 1.0950 0.6675 0.1126 1.0000 Uiso R . . .
H482 H 0.8240 1.1519 0.6289 0.1126 1.0000 Uiso R . . .
H491 H 0.7638 1.2805 0.6585 0.1145 1.0000 Uiso R . . .
H492 H 0.7172 1.1742 0.6625 0.1145 1.0000 Uiso R . . .
H501 H 0.6657 1.2921 0.6119 0.1006 1.0000 Uiso R . . .
H502 H 0.7257 1.2735 0.5936 0.1006 1.0000 Uiso R . . .
H511 H 0.6386 1.0869 0.6043 0.0758 1.0000 Uiso R . . .
H512 H 0.6395 1.1454 0.5659 0.0758 1.0000 Uiso R . . .
H521 H 0.5965 0.9861 0.5251 0.0530 1.0000 Uiso R . . .
H531 H 0.6710 1.1064 0.5057 0.0737 1.0000 Uiso R . . .
H532 H 0.6911 1.0021 0.4823 0.0737 1.0000 Uiso R . . .
H541 H 0.5701 1.1221 0.4653 0.0969 1.0000 Uiso R . . .
H542 H 0.6236 1.1291 0.4417 0.0969 1.0000 Uiso R . . .
H551 H 0.6047 0.9311 0.4246 0.0892 1.0000 Uiso R . . .
H552 H 0.5376 0.9993 0.4144 0.0892 1.0000 Uiso R . . .
H561 H 0.5097 0.9266 0.4677 0.0753 1.0000 Uiso R . . .
H562 H 0.5254 0.8190 0.4440 0.0753 1.0000 Uiso R . . .
H571 H 0.5757 0.7914 0.5075 0.0606 1.0000 Uiso R . . .
H572 H 0.6282 0.7979 0.4833 0.0606 1.0000 Uiso R . . .
H581 H 0.6827 0.8265 0.6119 0.0519 0.5000 Uiso R . 2 1
H591 H 0.5828 0.9210 0.5952 0.0695 0.5000 Uiso R . 2 1
H592 H 0.5568 0.8224 0.5653 0.0695 0.5000 Uiso R . 2 1
H601 H 0.5874 0.7875 0.6426 0.0865 0.5000 Uiso R . 2 1
H602 H 0.5170 0.7709 0.6173 0.0865 0.5000 Uiso R . 2 1
H611 H 0.5665 0.5830 0.6357 0.0983 0.5000 Uiso R . 2 1
H612 H 0.5563 0.6000 0.5926 0.0983 0.5000 Uiso R . 2 1
H621 H 0.6804 0.6601 0.6410 0.0869 0.5000 Uiso R . 2 1
H622 H 0.6694 0.5350 0.6216 0.0869 0.5000 Uiso R . 2 1
H631 H 0.7072 0.6570 0.5771 0.0764 0.5000 Uiso R . 2 1
H632 H 0.6313 0.6476 0.5610 0.0764 0.5000 Uiso R . 2 1
H641 H 0.9174 0.9302 0.6283 0.0629 1.0000 Uiso R . . 1
H642 H 0.9523 0.9204 0.5951 0.0629 1.0000 Uiso R . . 1
H651 H 1.0213 1.0680 0.6178 0.0680 1.0000 Uiso R . . 1
H652 H 0.9633 1.1090 0.6354 0.0680 1.0000 Uiso R . . 1
H661 H 1.0832 1.0463 0.6757 0.0688 0.5000 Uiso R . . 1
H662 H 1.0197 1.0490 0.6914 0.0688 0.5000 Uiso R . . 1
H671 H 1.0829 0.8585 0.6816 0.0589 1.0000 Uiso R . . 1
H672 H 1.0191 0.8611 0.6971 0.0589 1.0000 Uiso R . . 1
H681 H 1.0667 0.8431 0.5854 0.0531 1.0000 Uiso R . . 1
H682 H 1.0907 0.7445 0.5615 0.0531 1.0000 Uiso R . . 1
H691 H 1.0601 0.8774 0.5163 0.0609 1.0000 Uiso R . . 1
H692 H 1.0086 0.9364 0.5357 0.0609 1.0000 Uiso R . . 1
H701 H 0.9846 0.7712 0.4833 0.0579 0.5000 Uiso R . . 1
H702 H 0.9322 0.8494 0.4967 0.0579 0.5000 Uiso R . . 1
H711 H 0.9730 0.6169 0.5204 0.0530 1.0000 Uiso R . . 1
H712 H 0.9134 0.6876 0.5289 0.0530 1.0000 Uiso R . . 1
H721 H 0.8229 0.4606 0.5798 0.0925 1.0000 Uiso R . . .
H722 H 0.8414 0.5409 0.5490 0.0925 1.0000 Uiso R . . .
H731 H 0.8669 0.3715 0.5169 0.1028 1.0000 Uiso R . . .
H732 H 0.8036 0.3277 0.5289 0.1028 1.0000 Uiso R . . .
H741 H 0.8673 0.2298 0.5791 0.1056 1.0000 Uiso R . . .
H742 H 0.9057 0.1988 0.5484 0.1056 1.0000 Uiso R . . .
H751 H 0.9613 0.3110 0.6060 0.0933 1.0000 Uiso R . . .
H752 H 0.9799 0.3360 0.5679 0.0933 1.0000 Uiso R . . .
H1011 H 0.6700 0.3400 0.5338 0.0914 0.5000 Uiso R . . .
H1012 H 0.6618 0.4785 0.5365 0.0914 0.5000 Uiso R . . .
H1013 H 0.6542 0.4175 0.4976 0.0914 0.5000 Uiso R . . .
H1021 H 0.5648 0.3835 0.5433 0.0888 0.5000 Uiso R . . .
H1022 H 0.5572 0.3225 0.5044 0.0888 0.5000 Uiso R . . .
H1031 H 0.5556 0.5739 0.5128 0.0838 0.5000 Uiso R . . .
H1032 H 0.5413 0.5077 0.4745 0.0838 0.5000 Uiso R . . .
H3411 H 1.0073 0.6177 0.7920 0.0648 0.5000 Uiso R . 1 3
H3511 H 0.9553 0.5207 0.8324 0.0802 0.5000 Uiso R . 1 3
H3512 H 0.8984 0.6148 0.8252 0.0802 0.5000 Uiso R . 1 3
H3611 H 0.9818 0.6579 0.8822 0.1075 0.5000 Uiso R . 1 3
H3612 H 1.0285 0.6835 0.8554 0.1075 0.5000 Uiso R . 1 3
H3711 H 0.9782 0.8647 0.8677 0.0989 0.5000 Uiso R . 1 3
H3712 H 0.9119 0.8069 0.8466 0.0989 0.5000 Uiso R . 1 3
H3811 H 1.0177 0.8550 0.8130 0.0793 0.5000 Uiso R . 1 3
H3812 H 0.9511 0.9251 0.8038 0.0793 0.5000 Uiso R . 1 3
H3911 H 0.9616 0.7766 0.7584 0.0661 0.5000 Uiso R . 1 3
H3912 H 0.8971 0.7655 0.7730 0.0661 0.5000 Uiso R . 1 3
H4011 H 0.8250 0.5837 0.7646 0.0699 0.5000 Uiso R . 1 2
H4012 H 0.8275 0.4439 0.7646 0.0699 0.5000 Uiso R . 1 2
H4211 H 0.7303 0.3694 0.7985 0.0757 0.5000 Uiso R . 1 2
H4212 H 0.7539 0.4992 0.7925 0.0757 0.5000 Uiso R . 1 2
H4213 H 0.7850 0.3900 0.7763 0.0757 0.5000 Uiso R . 1 2
H4311 H 0.6575 0.4511 0.7497 0.0894 0.5000 Uiso R . 1 2
H4312 H 0.6886 0.3419 0.7335 0.0894 0.5000 Uiso R . 1 2
H4411 H 0.7046 0.5946 0.7234 0.0703 0.5000 Uiso R . 1 2
H4412 H 0.6891 0.4924 0.6937 0.0703 0.5000 Uiso R . 1 2
H4511 H 0.7958 0.5812 0.6999 0.0724 0.5000 Uiso R . 1 2
H4512 H 0.7958 0.4413 0.7007 0.0724 0.5000 Uiso R . 1 2
H5811 H 0.6256 0.7388 0.5584 0.0490 0.5000 Uiso R . 2 2
H5911 H 0.6179 0.8923 0.6189 0.0476 0.5000 Uiso R . 2 2
H5912 H 0.5705 0.9071 0.5797 0.0476 0.5000 Uiso R . 2 2
H6011 H 0.5171 0.7840 0.6177 0.0563 0.5000 Uiso R . 2 2
H6012 H 0.5274 0.7043 0.5847 0.0563 0.5000 Uiso R . 2 2
H6111 H 0.6213 0.7057 0.6563 0.0613 0.5000 Uiso R . 2 2
H6112 H 0.5683 0.6046 0.6467 0.0613 0.5000 Uiso R . 2 2
H6211 H 0.6623 0.5268 0.6271 0.0724 0.5000 Uiso R . 2 2
H6212 H 0.6152 0.5649 0.5896 0.0724 0.5000 Uiso R . 2 2
H6311 H 0.7064 0.7401 0.6315 0.0548 0.5000 Uiso R . 2 2
H6312 H 0.7276 0.6667 0.6000 0.0548 0.5000 Uiso R . 2 2
H6611 H 1.0783 1.0570 0.6819 0.0597 0.5000 Uiso R . . 2
H6612 H 1.0966 0.9854 0.6492 0.0597 0.5000 Uiso R . . 2
H7011 H 1.0265 0.7040 0.4997 0.0589 0.5000 Uiso R . . 2
H7012 H 0.9637 0.7792 0.4825 0.0589 0.5000 Uiso R . . 2
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
Sm -5.3236 12.2178 24.0042 2.4727 19.4258 0.1965 13.4396 14.3996 2.8960
128.0070 2.2096 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co -2.3653 3.6143 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Co1 . Sm1 Co2 106.10(3) yes
Co1 . Sm1 O7 162.23(11) yes
Co2 . Sm1 O7 89.44(12) yes
Co1 . Sm1 O10 110.28(10) yes
Co2 . Sm1 O10 89.60(10) yes
O7 . Sm1 O10 77.70(15) yes
Co1 . Sm1 O11 87.73(10) yes
Co2 . Sm1 O11 162.61(10) yes
O7 . Sm1 O11 78.80(15) yes
O10 . Sm1 O11 75.50(13) yes
Co1 . Sm1 O12 92.39(12) yes
Co2 . Sm1 O12 104.77(11) yes
O7 . Sm1 O12 75.01(16) yes
O10 . Sm1 O12 148.85(15) yes
O11 . Sm1 O12 84.68(14) yes
Sm1 . Co1 P1 172.74(5) yes
Sm1 . Co1 C1 76.81(18) yes
P1 . Co1 C1 98.98(19) yes
Sm1 . Co1 C2 80.5(2) yes
P1 . Co1 C2 97.4(2) yes
C1 . Co1 C2 124.1(3) yes
Sm1 . Co1 C3 86.6(2) yes
P1 . Co1 C3 100.6(2) yes
C1 . Co1 C3 113.6(3) yes
C2 . Co1 C3 115.2(3) yes
Sm1 . Co2 P2 173.76(7) yes
Sm1 . Co2 C4 77.9(2) yes
P2 . Co2 C4 97.8(3) yes
Sm1 . Co2 C5 81.7(2) yes
P2 . Co2 C5 97.4(2) yes
C4 . Co2 C5 125.2(4) yes
Sm1 . Co2 C6 85.4(2) yes
P2 . Co2 C6 100.6(2) yes
C4 . Co2 C6 114.8(4) yes
C5 . Co2 C6 113.4(3) yes
P3 . Co3 C7 110.9(2) yes
P3 . Co3 C8 104.1(3) yes
C7 . Co3 C8 112.1(4) yes
P3 . Co3 C9 107.3(2) yes
C7 . Co3 C9 111.5(4) yes
C8 . Co3 C9 110.6(4) yes
Co1 . P1 C10 115.6(3) yes
Co1 . P1 C16 114.6(2) yes
C10 . P1 C16 102.0(4) yes
Co1 . P1 C22 115.8(2) yes
C10 . P1 C22 106.1(3) yes
C16 . P1 C22 100.8(3) yes
Co2 . P2 C28 116.2(2) yes
Co2 . P2 C40 112.7(4) yes
C28 . P2 C40 99.3(4) yes
Co2 . P2 C28 116.2(2) yes
Co2 . P2 C401 116.2(4) yes
C28 . P2 C401 108.3(5) yes
Co2 . P2 C28 116.2(2) yes
Co2 . P2 C341 112.8(6) yes
C28 . P2 C341 98.3(6) yes
Co2 . P2 C28 116.2(2) yes
Co2 . P2 C34 116.4(5) yes
C28 . P2 C34 106.8(6) yes
Co3 . P3 C46 110.8(2) yes
Co3 . P3 C52 114.8(2) yes
C46 . P3 C52 105.2(3) yes
Co3 . P3 C58 118.1(5) yes
C46 . P3 C58 99.3(5) yes
C52 . P3 C58 106.9(5) yes
Co3 . P3 C46 110.8(2) yes
Co3 . P3 C52 114.8(2) yes
C46 . P3 C52 105.2(3) yes
Co3 . P3 C581 113.7(5) yes
C46 . P3 C581 112.0(5) yes
C52 . P3 C581 99.6(5) yes
Sm1 . O7 C7 151.5(4) yes
Sm1 . O10 C64 123.8(4) yes
Sm1 . O10 C67 128.2(4) yes
C64 . O10 C67 106.0(5) yes
Sm1 . O11 C68 124.3(3) yes
Sm1 . O11 C71 126.1(3) yes
C68 . O11 C71 108.5(4) yes
Sm1 . O12 C72 126.6(4) yes
Sm1 . O12 C75 124.0(4) yes
C72 . O12 C75 107.3(5) yes
O1 . C1 Co1 174.0(5) yes
O2 . C2 Co1 174.8(6) yes
O3 . C3 Co1 175.5(6) yes
O4 . C4 Co2 175.2(7) yes
O5 . C5 Co2 176.9(6) yes
O6 . C6 Co2 176.7(6) yes
O7 . C7 Co3 173.0(5) yes
Co3 . C8 O8 178.0(9) yes
O9 . C9 Co3 174.3(7) yes
P1 . C10 C11 117.1(5) yes
P1 . C10 C15 121.4(6) yes
C11 . C10 C15 111.1(7) yes
P1 . C10 H101 101.0 no
C11 . C10 H101 100.7 no
C15 . C10 H101 100.8 no
C10 . C11 C12 118.9(7) yes
C10 . C11 H111 106.2 no
C12 . C11 H111 106.6 no
C10 . C11 H112 107.8 no
C12 . C11 H112 107.7 no
H111 . C11 H112 109.5 no
C11 . C12 C13 106.7(7) yes
C11 . C12 H121 110.6 no
C13 . C12 H121 110.8 no
C11 . C12 H122 109.1 no
C13 . C12 H122 110.2 no
H121 . C12 H122 109.5 no
C12 . C13 C14 117.7(8) yes
C12 . C13 H131 108.0 no
C14 . C13 H131 105.5 no
C12 . C13 H132 106.9 no
C14 . C13 H132 109.1 no
H131 . C13 H132 109.5 no
C13 . C14 C15 113.1(8) yes
C13 . C14 H141 110.5 no
C15 . C14 H141 111.1 no
C13 . C14 H142 106.7 no
C15 . C14 H142 105.7 no
H141 . C14 H142 109.5 no
C10 . C15 C14 117.6(7) yes
C10 . C15 H151 106.4 no
C14 . C15 H151 104.8 no
C10 . C15 H152 108.6 no
C14 . C15 H152 109.7 no
H151 . C15 H152 109.5 no
P1 . C16 C17 114.7(6) yes
P1 . C16 C21 118.8(6) yes
C17 . C16 C21 118.9(7) yes
P1 . C16 H161 99.3 no
C17 . C16 H161 99.2 no
C21 . C16 H161 99.1 no
C16 . C17 C18 116.7(8) yes
C16 . C17 H171 104.7 no
C18 . C17 H171 106.4 no
C16 . C17 H172 110.2 no
C18 . C17 H172 109.0 no
H171 . C17 H172 109.5 no
C17 . C18 C19 115.3(8) yes
C17 . C18 H181 106.5 no
C19 . C18 H181 108.3 no
C17 . C18 H182 109.0 no
C19 . C18 H182 108.1 no
H181 . C18 H182 109.5 no
C18 . C19 C20 117.1(9) yes
C18 . C19 H191 107.6 no
C20 . C19 H191 109.8 no
C18 . C19 H192 107.2 no
C20 . C19 H192 105.5 no
H191 . C19 H192 109.5 no
C19 . C20 C21 116.7(9) yes
C19 . C20 H201 106.0 no
C21 . C20 H201 105.2 no
C19 . C20 H202 109.8 no
C21 . C20 H202 109.4 no
H201 . C20 H202 109.5 no
C20 . C21 C16 112.2(7) yes
C20 . C21 H211 107.8 no
C16 . C21 H211 109.3 no
C20 . C21 H212 111.1 no
C16 . C21 H212 107.0 no
H211 . C21 H212 109.5 no
P1 . C22 C23 111.1(4) yes
P1 . C22 C27 111.6(4) yes
C23 . C22 C27 109.7(5) yes
P1 . C22 H221 107.9 no
C23 . C22 H221 108.8 no
C27 . C22 H221 107.6 no
C22 . C23 C24 110.7(5) yes
C22 . C23 H231 108.3 no
C24 . C23 H231 108.2 no
C22 . C23 H232 110.1 no
C24 . C23 H232 110.1 no
H231 . C23 H232 109.5 no
C23 . C24 C25 110.9(6) yes
C23 . C24 H241 110.0 no
C25 . C24 H241 108.4 no
C23 . C24 H242 109.0 no
C25 . C24 H242 109.0 no
H241 . C24 H242 109.5 no
C24 . C25 C26 110.0(6) yes
C24 . C25 H251 109.8 no
C26 . C25 H251 110.0 no
C24 . C25 H252 108.8 no
C26 . C25 H252 108.7 no
H251 . C25 H252 109.5 no
C25 . C26 C27 111.6(5) yes
C25 . C26 H261 109.2 no
C27 . C26 H261 109.0 no
C25 . C26 H262 108.7 no
C27 . C26 H262 108.9 no
H261 . C26 H262 109.5 no
C26 . C27 C22 109.5(5) yes
C26 . C27 H271 110.1 no
C22 . C27 H271 109.6 no
C26 . C27 H272 109.0 no
C22 . C27 H272 109.2 no
H271 . C27 H272 109.5 no
P2 . C28 C29 110.6(5) yes
P2 . C28 C33 111.3(5) yes
C29 . C28 C33 110.9(7) yes
P2 . C28 H281 107.9 no
C29 . C28 H281 107.4 no
C33 . C28 H281 108.7 no
C28 . C29 C30 110.7(7) yes
C28 . C29 H291 108.5 no
C30 . C29 H291 108.7 no
C28 . C29 H292 109.7 no
C30 . C29 H292 109.8 no
H291 . C29 H292 109.5 no
C29 . C30 C31 109.5(8) yes
C29 . C30 H301 108.9 no
C31 . C30 H301 109.4 no
C29 . C30 H302 109.6 no
C31 . C30 H302 109.9 no
H301 . C30 H302 109.5 no
C30 . C31 C32 111.8(9) yes
C30 . C31 H311 109.1 no
C32 . C31 H311 109.2 no
C30 . C31 H312 109.2 no
C32 . C31 H312 108.0 no
H311 . C31 H312 109.5 no
C31 . C32 C33 113.5(8) yes
C31 . C32 H321 109.8 no
C33 . C32 H321 109.4 no
C31 . C32 H322 107.1 no
C33 . C32 H322 107.5 no
H321 . C32 H322 109.5 no
C28 . C33 C32 106.7(6) yes
C28 . C33 H331 110.0 no
C32 . C33 H331 110.3 no
C28 . C33 H332 110.8 no
C32 . C33 H332 109.5 no
H331 . C33 H332 109.5 no
P2 . C34 C35 115.8(14) yes
P2 . C34 C39 112.2(12) yes
C35 . C34 C39 110.1(19) yes
P2 . C34 H341 105.8 no
C35 . C34 H341 105.8 no
C39 . C34 H341 106.4 no
C34 . C35 C36 107.7(20) yes
C34 . C35 H351 109.3 no
C36 . C35 H351 111.9 no
C34 . C35 H352 109.9 no
C36 . C35 H352 108.6 no
H351 . C35 H352 109.5 no
C35 . C36 C37 110.6(18) yes
C35 . C36 H361 108.2 no
C37 . C36 H361 108.7 no
C35 . C36 H362 110.3 no
C37 . C36 H362 109.6 no
H361 . C36 H362 109.5 no
C36 . C37 C38 115.0(15) yes
C36 . C37 H371 107.0 no
C38 . C37 H371 110.9 no
C36 . C37 H372 109.4 no
C38 . C37 H372 105.1 no
H371 . C37 H372 109.5 no
C37 . C38 C39 110.0(15) yes
C37 . C38 H381 111.4 no
C39 . C38 H381 110.9 no
C37 . C38 H382 106.8 no
C39 . C38 H382 108.0 no
H381 . C38 H382 109.5 no
C34 . C39 C38 113.3(14) yes
C34 . C39 H391 108.0 no
C38 . C39 H391 106.3 no
C34 . C39 H392 109.5 no
C38 . C39 H392 110.1 no
H391 . C39 H392 109.5 no
P2 . C40 C41 118.2(11) yes
P2 . C40 C45 112.6(11) yes
C41 . C40 C45 112.1(11) yes
P2 . C40 H401 103.8 no
C41 . C40 H401 103.6 no
C45 . C40 H401 104.8 no
C40 . C41 C42 109.5(11) yes
C40 . C41 H411 110.0 no
C42 . C41 H411 109.6 no
C40 . C41 H412 108.7 no
C42 . C41 H412 109.6 no
H411 . C41 H412 109.5 no
C421 . C41 C401 112.5(10) yes
C41 . C42 C43 113.2(11) yes
C41 . C42 H421 109.4 no
C43 . C42 H421 108.6 no
C41 . C42 H422 108.9 no
C43 . C42 H422 107.3 no
H421 . C42 H422 109.5 no
C42 . C43 C44 110.4(15) yes
C42 . C43 H431 107.4 no
C44 . C43 H431 106.3 no
C42 . C43 H432 111.3 no
C44 . C43 H432 111.7 no
H431 . C43 H432 109.5 no
C43 . C44 C45 111.4(14) yes
C43 . C44 H441 109.8 no
C45 . C44 H441 110.3 no
C43 . C44 H442 106.4 no
C45 . C44 H442 109.4 no
H441 . C44 H442 109.5 no
C40 . C45 C44 116.0(15) yes
C40 . C45 H451 109.6 no
C44 . C45 H451 108.1 no
C40 . C45 H452 106.1 no
C44 . C45 H452 107.4 no
H451 . C45 H452 109.5 no
P3 . C46 C47 112.4(5) yes
P3 . C46 C51 120.1(5) yes
C47 . C46 C51 107.6(6) yes
P3 . C46 H461 105.2 no
C47 . C46 H461 104.2 no
C51 . C46 H461 106.1 no
C46 . C47 C48 114.7(7) yes
C46 . C47 H471 107.6 no
C48 . C47 H471 107.0 no
C46 . C47 H472 109.1 no
C48 . C47 H472 108.9 no
H471 . C47 H472 109.5 no
C47 . C48 C49 108.5(7) yes
C47 . C48 H481 111.9 no
C49 . C48 H481 111.6 no
C47 . C48 H482 107.7 no
C49 . C48 H482 107.6 no
H481 . C48 H482 109.5 no
C48 . C49 C50 110.8(8) yes
C48 . C49 H491 109.9 no
C50 . C49 H491 110.3 no
C48 . C49 H492 107.4 no
C50 . C49 H492 108.9 no
H491 . C49 H492 109.5 no
C49 . C50 C51 111.3(7) yes
C49 . C50 H501 108.6 no
C51 . C50 H501 108.7 no
C49 . C50 H502 108.2 no
C51 . C50 H502 110.5 no
H501 . C50 H502 109.5 no
C46 . C51 C50 108.7(6) yes
C46 . C51 H511 110.1 no
C50 . C51 H511 111.4 no
C46 . C51 H512 108.9 no
C50 . C51 H512 108.2 no
H511 . C51 H512 109.5 no
P3 . C52 C53 110.6(4) yes
P3 . C52 C57 112.6(4) yes
C53 . C52 C57 111.7(6) yes
P3 . C52 H521 107.3 no
C53 . C52 H521 107.6 no
C57 . C52 H521 106.7 no
C52 . C53 C54 113.3(6) yes
C52 . C53 H531 108.3 no
C54 . C53 H531 108.5 no
C52 . C53 H532 108.7 no
C54 . C53 H532 108.5 no
H531 . C53 H532 109.5 no
C53 . C54 C55 110.6(6) yes
C53 . C54 H541 108.9 no
C55 . C54 H541 108.6 no
C53 . C54 H542 109.5 no
C55 . C54 H542 109.9 no
H541 . C54 H542 109.5 no
C54 . C55 C56 110.6(6) yes
C54 . C55 H551 108.8 no
C56 . C55 H551 109.5 no
C54 . C55 H552 109.0 no
C56 . C55 H552 109.5 no
H551 . C55 H552 109.5 no
C55 . C56 C57 112.4(6) yes
C55 . C56 H561 109.3 no
C57 . C56 H561 108.4 no
C55 . C56 H562 108.7 no
C57 . C56 H562 108.5 no
H561 . C56 H562 109.5 no
C56 . C57 C52 110.5(6) yes
C56 . C57 H571 110.2 no
C52 . C57 H571 109.9 no
C56 . C57 H572 108.5 no
C52 . C57 H572 108.2 no
H571 . C57 H572 109.5 no
P3 . C58 C59 120.4(11) yes
P3 . C58 C63 110.9(10) yes
C59 . C58 C63 108.7(15) yes
P3 . C58 H581 106.5 no
C59 . C58 H581 104.9 no
C63 . C58 H581 104.1 no
C58 . C59 C60 112.3(16) yes
C58 . C59 H591 107.8 no
C60 . C59 H591 109.1 no
C58 . C59 H592 109.7 no
C60 . C59 H592 108.4 no
H591 . C59 H592 109.5 no
C59 . C60 C61 113.2(16) yes
C59 . C60 H601 107.3 no
C61 . C60 H601 105.6 no
C59 . C60 H602 111.0 no
C61 . C60 H602 110.0 no
H601 . C60 H602 109.5 no
C60 . C61 C62 107.9(16) yes
C60 . C61 H611 111.5 no
C62 . C61 H611 110.8 no
C60 . C61 H612 107.1 no
C62 . C61 H612 109.9 no
H611 . C61 H612 109.5 no
C61 . C62 C63 102.5(13) yes
C61 . C62 H621 111.3 no
C63 . C62 H621 111.7 no
C61 . C62 H622 110.8 no
C63 . C62 H622 111.0 no
H621 . C62 H622 109.5 no
C58 . C63 C62 104.3(14) yes
C58 . C63 H631 110.6 no
C62 . C63 H631 111.2 no
C58 . C63 H632 110.0 no
C62 . C63 H632 111.2 no
H631 . C63 H632 109.5 no
O10 . C64 C65 107.1(6) yes
O10 . C64 H641 109.2 no
C65 . C64 H641 108.7 no
O10 . C64 H642 110.6 no
C65 . C64 H642 111.8 no
H641 . C64 H642 109.5 no
C65 . C66 C67 107.2(10) yes
C65 . C66 H661 113.7 no
C67 . C66 H661 112.4 no
C65 . C66 H662 107.3 no
C67 . C66 H662 106.4 no
H661 . C66 H662 109.5 no
O11 . C68 C69 100.8(5) yes
O11 . C68 H681 111.4 no
C69 . C68 H681 112.1 no
O11 . C68 H682 111.4 no
C69 . C68 H682 111.5 no
H681 . C68 H682 109.5 no
C69 . C70 C71 102.3(9) yes
C69 . C70 H701 108.6 no
C71 . C70 H701 108.8 no
C69 . C70 H702 113.8 no
C71 . C70 H702 113.6 no
H701 . C70 H702 109.5 no
O12 . C72 C73 100.2(7) yes
O12 . C72 H721 112.9 no
C73 . C72 H721 110.5 no
O12 . C72 H722 111.1 no
C73 . C72 H722 112.6 no
H721 . C72 H722 109.5 no
C72 . C73 C74 104.9(7) yes
C72 . C73 H731 110.0 no
C74 . C73 H731 108.0 no
C72 . C73 H732 111.7 no
C74 . C73 H732 112.6 no
H731 . C73 H732 109.5 no
C73 . C74 C75 99.9(8) yes
C73 . C74 H741 108.7 no
C75 . C74 H741 111.5 no
C73 . C74 H742 114.4 no
C75 . C74 H742 112.6 no
H741 . C74 H742 109.5 no
O12 . C75 C74 110.6(8) yes
O12 . C75 H751 108.9 no
C74 . C75 H751 109.2 no
O12 . C75 H752 109.9 no
C74 . C75 H752 108.8 no
H751 . C75 H752 109.5 no
C102 . C101 H1011 109.9 no
C102 . C101 H1012 110.0 no
H1011 . C101 H1012 109.5 no
C102 . C101 H1013 108.5 no
H1011 . C101 H1013 109.5 no
H1012 . C101 H1013 109.5 no
C101 . C102 C103 108.3(7) yes
C101 . C102 H1021 108.7 no
C103 . C102 H1021 110.2 no
C101 . C102 H1022 110.3 no
C103 . C102 H1022 109.8 no
H1021 . C102 H1022 109.5 no
C103 2_666 C103 C102 109.4(8) yes
C103 2_666 C103 H1031 109.2 no
C102 . C103 H1031 109.5 no
C103 2_666 C103 H1032 109.3 no
C102 . C103 H1032 109.8 no
H1031 . C103 H1032 109.5 no
P2 . C341 C351 118.1(16) yes
P2 . C341 C391 114.3(14) yes
C351 . C341 C391 105(2) yes
P2 . C341 H3411 105.9 no
C351 . C341 H3411 107.4 no
C391 . C341 H3411 105.3 no
C341 . C351 C361 114(3) yes
C341 . C351 H3511 106.4 no
C361 . C351 H3511 107.9 no
C341 . C351 H3512 112.3 no
C361 . C351 H3512 106.9 no
H3511 . C351 H3512 109.5 no
C351 . C361 C371 106(2) yes
C351 . C361 H3611 114.1 no
C371 . C361 H3611 113.6 no
C351 . C361 H3612 107.4 no
C371 . C361 H3612 105.8 no
H3611 . C361 H3612 109.5 no
C361 . C371 C381 109.9(17) yes
C361 . C371 H3711 110.9 no
C381 . C371 H3711 111.3 no
C361 . C371 H3712 105.8 no
C381 . C371 H3712 109.3 no
H3711 . C371 H3712 109.5 no
C371 . C381 C391 112.0(15) yes
C371 . C381 H3811 108.0 no
C391 . C381 H3811 108.5 no
C371 . C381 H3812 108.8 no
C391 . C381 H3812 110.0 no
H3811 . C381 H3812 109.5 no
C341 . C391 C381 117.2(15) yes
C341 . C391 H3911 106.8 no
C381 . C391 H3911 107.5 no
C341 . C391 H3912 108.4 no
C381 . C391 H3912 107.3 no
H3911 . C391 H3912 109.5 no
P2 . C401 C41 113.5(9) yes
P2 . C401 C451 114.9(10) yes
P2 . C401 H4011 108.5 no
C451 . C401 H4011 108.1 no
P2 . C401 H4012 108.3 no
C451 . C401 H4012 107.6 no
H4011 . C401 H4012 109.5 no
C431 . C421 H4211 109.7 no
C431 . C421 H4212 114.6 no
H4211 . C421 H4212 109.5 no
C431 . C421 H4213 104.0 no
H4211 . C421 H4213 109.5 no
H4212 . C421 H4213 109.5 no
C421 . C431 C441 111.1(15) yes
C421 . C431 H4311 103.1 no
C441 . C431 H4311 103.7 no
C421 . C431 H4312 113.7 no
C441 . C431 H4312 114.5 no
H4311 . C431 H4312 109.5 no
C431 . C441 C451 115.8(15) yes
C431 . C441 H4411 113.5 no
C451 . C441 H4411 108.3 no
C431 . C441 H4412 103.8 no
C451 . C441 H4412 105.4 no
H4411 . C441 H4412 109.5 no
C441 . C451 C401 110.7(15) yes
C441 . C451 H4511 109.4 no
C401 . C451 H4511 108.0 no
C441 . C451 H4512 110.6 no
C401 . C451 H4512 108.6 no
H4511 . C451 H4512 109.5 no
P3 . C581 C591 113.0(11) yes
P3 . C581 C631 117.6(10) yes
C591 . C581 C631 107.0(13) yes
P3 . C581 H5811 105.9 no
C591 . C581 H5811 106.5 no
C631 . C581 H5811 106.0 no
C581 . C591 C601 107.2(15) yes
C581 . C591 H5911 109.1 no
C601 . C591 H5911 111.1 no
C581 . C591 H5912 109.6 no
C601 . C591 H5912 110.3 no
H5911 . C591 H5912 109.5 no
C591 . C601 C611 107.4(12) yes
C591 . C601 H6011 107.9 no
C611 . C601 H6011 108.4 no
C591 . C601 H6012 112.2 no
C611 . C601 H6012 111.3 no
H6011 . C601 H6012 109.5 no
C601 . C611 C621 103.8(12) yes
C601 . C611 H6111 110.6 no
C621 . C611 H6111 110.0 no
C601 . C611 H6112 111.5 no
C621 . C611 H6112 111.4 no
H6111 . C611 H6112 109.5 no
C611 . C621 C631 101.3(11) yes
C611 . C621 H6211 110.3 no
C631 . C621 H6211 111.8 no
C611 . C621 H6212 112.1 no
C631 . C621 H6212 111.7 no
H6211 . C621 H6212 109.5 no
C581 . C631 C621 105.6(11) yes
C581 . C631 H6311 109.9 no
C621 . C631 H6311 110.6 no
C581 . C631 H6312 110.8 no
C621 . C631 H6312 110.5 no
H6311 . C631 H6312 109.5 no
H6611 . C661 H6612 109.5 no
H7011 . C701 H7012 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 Co1 . 2.9541(10) yes
Sm1 Co2 . 2.8969(9) yes
Sm1 O7 . 2.346(4) yes
Sm1 O10 . 2.450(4) yes
Sm1 O11 . 2.452(4) yes
Sm1 O12 . 2.445(4) yes
Co1 P1 . 2.2256(17) yes
Co1 C1 . 1.716(8) yes
Co1 C2 . 1.770(8) yes
Co1 C3 . 1.749(7) yes
Co2 P2 . 2.2231(18) yes
Co2 C4 . 1.755(10) yes
Co2 C5 . 1.732(7) yes
Co2 C6 . 1.770(8) yes
Co3 P3 . 2.2130(17) yes
Co3 C7 . 1.722(7) yes
Co3 C8 . 1.787(12) yes
Co3 C9 . 1.729(9) yes
P1 C10 . 1.793(7) yes
P1 C16 . 1.898(8) yes
P1 C22 . 1.848(6) yes
P2 C28 . 1.859(8) yes
P2 C40 . 1.838(19) yes
P2 C28 . 1.859(8) yes
P2 C401 . 1.898(16) yes
P2 C28 . 1.859(8) yes
P2 C341 . 1.82(2) yes
P2 C28 . 1.859(8) yes
P2 C34 . 1.91(2) yes
P3 C46 . 1.850(7) yes
P3 C52 . 1.867(7) yes
P3 C58 . 1.833(17) yes
P3 C46 . 1.850(7) yes
P3 C52 . 1.867(7) yes
P3 C581 . 1.871(17) yes
O1 C1 . 1.174(8) yes
O2 C2 . 1.144(8) yes
O3 C3 . 1.151(8) yes
O4 C4 . 1.143(10) yes
O5 C5 . 1.157(8) yes
O6 C6 . 1.142(8) yes
O7 C7 . 1.203(8) yes
O8 C8 . 1.119(10) yes
O9 C9 . 1.170(9) yes
O10 C64 . 1.460(8) yes
O10 C67 . 1.489(8) yes
O11 C68 . 1.464(7) yes
O11 C71 . 1.446(7) yes
O12 C72 . 1.471(9) yes
O12 C75 . 1.483(10) yes
C10 C11 . 1.437(10) yes
C10 C15 . 1.488(9) yes
C10 H101 . 0.950 no
C11 C12 . 1.561(10) yes
C11 H111 . 0.950 no
C11 H112 . 0.950 no
C12 C13 . 1.550(10) yes
C12 H121 . 0.950 no
C12 H122 . 0.950 no
C13 C14 . 1.431(11) yes
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C14 C15 . 1.482(10) yes
C14 H141 . 0.950 no
C14 H142 . 0.950 no
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C16 C17 . 1.449(9) yes
C16 C21 . 1.513(10) yes
C16 H161 . 0.950 no
C17 C18 . 1.488(11) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C18 C19 . 1.507(11) yes
C18 H181 . 0.950 no
C18 H182 . 0.950 no
C19 C20 . 1.454(12) yes
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C20 C21 . 1.523(12) yes
C20 H201 . 0.950 no
C20 H202 . 0.950 no
C21 H211 . 0.950 no
C21 H212 . 0.950 no
C22 C23 . 1.550(7) yes
C22 C27 . 1.550(7) yes
C22 H221 . 0.950 no
C23 C24 . 1.544(7) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C24 C25 . 1.542(8) yes
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C25 C26 . 1.533(7) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 C27 . 1.542(6) yes
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C28 C29 . 1.539(8) yes
C28 C33 . 1.531(7) yes
C28 H281 . 0.950 no
C29 C30 . 1.536(8) yes
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C30 C31 . 1.524(8) yes
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C31 C32 . 1.524(9) yes
C31 H311 . 0.950 no
C31 H312 . 0.950 no
C32 C33 . 1.553(8) yes
C32 H321 . 0.950 no
C32 H322 . 0.950 no
C33 H331 . 0.950 no
C33 H332 . 0.950 no
C34 C35 . 1.521(16) yes
C34 C39 . 1.542(15) yes
C34 H341 . 0.950 no
C35 C36 . 1.569(17) yes
C35 H351 . 0.950 no
C35 H352 . 0.950 no
C36 C37 . 1.543(16) yes
C36 H361 . 0.950 no
C36 H362 . 0.950 no
C37 C38 . 1.528(16) yes
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C38 C39 . 1.529(17) yes
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C39 H391 . 0.950 no
C39 H392 . 0.950 no
C40 C41 . 1.526(9) yes
C40 C45 . 1.518(9) yes
C40 H401 . 0.950 no
C41 C42 . 1.517(9) yes
C41 H411 . 0.950 no
C41 H412 . 0.950 no
C41 C421 . 1.544(14) yes
C41 C401 . 1.552(14) yes
C42 C43 . 1.519(9) yes
C42 H421 . 0.950 no
C42 H422 . 0.950 no
C43 C44 . 1.518(9) yes
C43 H431 . 0.950 no
C43 H432 . 0.950 no
C44 C45 . 1.518(9) yes
C44 H441 . 0.950 no
C44 H442 . 0.950 no
C45 H451 . 0.950 no
C45 H452 . 0.950 no
C46 C47 . 1.506(7) yes
C46 C51 . 1.531(7) yes
C46 H461 . 0.950 no
C47 C48 . 1.521(8) yes
C47 H471 . 0.950 no
C47 H472 . 0.950 no
C48 C49 . 1.529(8) yes
C48 H481 . 0.950 no
C48 H482 . 0.950 no
C49 C50 . 1.525(8) yes
C49 H491 . 0.950 no
C49 H492 . 0.950 no
C50 C51 . 1.523(8) yes
C50 H501 . 0.950 no
C50 H502 . 0.950 no
C51 H511 . 0.950 no
C51 H512 . 0.950 no
C52 C53 . 1.522(7) yes
C52 C57 . 1.503(7) yes
C52 H521 . 0.950 no
C53 C54 . 1.510(7) yes
C53 H531 . 0.950 no
C53 H532 . 0.950 no
C54 C55 . 1.503(8) yes
C54 H541 . 0.950 no
C54 H542 . 0.950 no
C55 C56 . 1.502(7) yes
C55 H551 . 0.950 no
C55 H552 . 0.950 no
C56 C57 . 1.517(7) yes
C56 H561 . 0.950 no
C56 H562 . 0.950 no
C57 H571 . 0.950 no
C57 H572 . 0.950 no
C58 C59 . 1.531(16) yes
C58 C63 . 1.544(16) yes
C58 H581 . 0.950 no
C59 C60 . 1.533(16) yes
C59 H591 . 0.950 no
C59 H592 . 0.950 no
C60 C61 . 1.521(16) yes
C60 H601 . 0.950 no
C60 H602 . 0.950 no
C61 C62 . 1.563(16) yes
C61 H611 . 0.950 no
C61 H612 . 0.950 no
C62 C63 . 1.585(16) yes
C62 H621 . 0.950 no
C62 H622 . 0.950 no
C63 H631 . 0.950 no
C63 H632 . 0.950 no
C64 C65 . 1.493(10) yes
C64 H641 . 0.950 no
C64 H642 . 0.950 no
C65 C661 . 1.633(16) yes
C66 C67 . 1.450(18) yes
C66 H661 . 0.950 no
C66 H662 . 0.950 no
C67 C661 . 1.511(17) yes
C68 C69 . 1.502(9) yes
C68 H681 . 0.950 no
C68 H682 . 0.950 no
C69 C701 . 1.537(16) yes
C70 C71 . 1.555(16) yes
C70 H701 . 0.950 no
C70 H702 . 0.950 no
C71 C701 . 1.422(16) yes
C72 C73 . 1.561(12) yes
C72 H721 . 0.950 no
C72 H722 . 0.950 no
C73 C74 . 1.505(13) yes
C73 H731 . 0.950 no
C73 H732 . 0.950 no
C74 C75 . 1.456(11) yes
C74 H741 . 0.950 no
C74 H742 . 0.950 no
C75 H751 . 0.950 no
C75 H752 . 0.950 no
C101 C102 . 1.519(14) yes
C101 H1011 . 0.950 no
C101 H1012 . 0.950 no
C101 H1013 . 0.950 no
C102 C103 . 1.525(13) yes
C102 H1021 . 0.950 no
C102 H1022 . 0.950 no
C103 C103 2_666 1.535(16) yes
C103 H1031 . 0.950 no
C103 H1032 . 0.950 no
C341 C351 . 1.505(17) yes
C341 C391 . 1.536(17) yes
C341 H3411 . 0.950 no
C351 C361 . 1.546(18) yes
C351 H3511 . 0.950 no
C351 H3512 . 0.950 no
C361 C371 . 1.513(17) yes
C361 H3611 . 0.950 no
C361 H3612 . 0.950 no
C371 C381 . 1.532(16) yes
C371 H3711 . 0.950 no
C371 H3712 . 0.950 no
C381 C391 . 1.531(15) yes
C381 H3811 . 0.950 no
C381 H3812 . 0.950 no
C391 H3911 . 0.950 no
C391 H3912 . 0.950 no
C401 C451 . 1.508(15) yes
C401 H4011 . 0.950 no
C401 H4012 . 0.950 no
C421 C431 . 1.504(15) yes
C421 H4211 . 0.950 no
C421 H4212 . 0.950 no
C421 H4213 . 0.950 no
C431 C441 . 1.527(16) yes
C431 H4311 . 0.950 no
C431 H4312 . 0.950 no
C441 C451 . 1.540(15) yes
C441 H4411 . 0.950 no
C441 H4412 . 0.950 no
C451 H4511 . 0.950 no
C451 H4512 . 0.950 no
C581 C591 . 1.593(16) yes
C581 C631 . 1.585(14) yes
C581 H5811 . 0.950 no
C591 C601 . 1.589(16) yes
C591 H5911 . 0.950 no
C591 H5912 . 0.950 no
C601 C611 . 1.600(14) yes
C601 H6011 . 0.950 no
C601 H6012 . 0.950 no
C611 C621 . 1.596(16) yes
C611 H6111 . 0.950 no
C611 H6112 . 0.950 no
C621 C631 . 1.614(14) yes
C621 H6211 . 0.950 no
C621 H6212 . 0.950 no
C631 H6311 . 0.950 no
C631 H6312 . 0.950 no
C661 H6611 . 0.950 no
C661 H6612 . 0.950 no
C701 H7011 . 0.950 no
C701 H7012 . 0.950 no
