#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:03:07 +0100 (mar 22 de mar de 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300948.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_4300948
loop_
_publ_author_name
'Zdenek Spichal'
'Marek Necas'
'Jiri Pinkas'
_publ_section_title
;

From Parquets to Bricks: A Series of Lanthanide Coordination Polymers

with Bis(diphenylphosphino)ethane Dioxide

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2074
_journal_page_last               2080
_journal_paper_doi               10.1021/ic048826f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C39.25 H36 N3 O12.25 P3 Sm'
_chemical_formula_weight         988.97
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.656(17)
_cell_angle_beta                 96.481(17)
_cell_angle_gamma                107.173(18)
_cell_formula_units_Z            4
_cell_length_a                   12.113(3)
_cell_length_b                   16.666(3)
_cell_length_c                   21.747(5)
_cell_measurement_temperature    120(2)
_cell_volume                     4073.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29970
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.5623
_exptl_absorpt_correction_T_min  0.4969
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1990
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.993
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         14295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+9.0921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                11999
_reflns_number_total             14295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048826fsi20040825_065511_03.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        4073.0(14)
_cod_database_code               4300948
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 1.182527(18) 0.757692(12) 0.444095(9) 0.01290(6) Uani 1 1 d . . .
Sm2 Sm 0.790594(18) 0.747653(13) 0.043207(10) 0.01578(7) Uani 1 1 d . . .
P1 P 1.01220(9) 0.63753(7) 0.27829(5) 0.0152(2) Uani 1 1 d . . .
P2 P 1.33940(9) 0.98332(6) 0.43038(5) 0.0122(2) Uani 1 1 d . . .
P3 P 1.17796(9) 0.53988(6) 0.47678(5) 0.0130(2) Uani 1 1 d . . .
P4 P 0.62805(11) 0.54126(8) 0.08973(6) 0.0297(3) Uani 1 1 d . . .
P5 P 0.82165(9) 0.97489(7) 0.02145(5) 0.0150(2) Uani 1 1 d . . .
P6 P 0.92337(9) 0.85488(7) 0.21692(5) 0.0157(2) Uani 1 1 d . . .
O1 O 1.0877(2) 0.68611(17) 0.34092(13) 0.0177(6) Uani 1 1 d . . .
O2 O 1.2690(2) 0.88991(16) 0.41651(13) 0.0156(6) Uani 1 1 d . . .
O3 O 1.1838(2) 0.62422(17) 0.46015(13) 0.0175(6) Uani 1 1 d . . .
O4 O 0.7037(3) 0.62568(18) 0.08052(14) 0.0243(7) Uani 1 1 d . . .
O5 O 0.7953(3) 0.88437(17) 0.03014(14) 0.0208(6) Uani 1 1 d . . .
O6 O 0.8661(2) 0.81725(18) 0.14933(13) 0.0190(6) Uani 1 1 d . . .
O11 O 1.0052(2) 0.80365(17) 0.41555(14) 0.0198(6) Uani 1 1 d . . .
O12 O 0.9747(3) 0.69283(18) 0.45865(14) 0.0208(7) Uani 1 1 d . . .
O13 O 0.8271(3) 0.7182(2) 0.40726(16) 0.0285(7) Uani 1 1 d . . .
O21 O 1.3371(2) 0.72282(19) 0.38506(13) 0.0213(7) Uani 1 1 d . . .
O22 O 1.3955(2) 0.78400(17) 0.48422(13) 0.0184(6) Uani 1 1 d . . .
O23 O 1.5091(3) 0.7302(2) 0.43128(17) 0.0394(9) Uani 1 1 d . . .
O31 O 1.1908(3) 0.7562(2) 0.56205(15) 0.0334(8) Uani 1 1 d . . .
O32 O 1.1904(3) 0.8748(2) 0.53623(14) 0.0280(7) Uani 1 1 d . . .
O33 O 1.1652(3) 0.8567(3) 0.63164(15) 0.0402(9) Uani 1 1 d . . .
O41 O 0.6129(3) 0.77211(19) 0.08381(14) 0.0249(7) Uani 1 1 d . . .
O42 O 0.5867(3) 0.7093(2) -0.01438(14) 0.0281(7) Uani 1 1 d . . .
O43 O 0.4379(3) 0.7243(3) 0.0285(2) 0.0569(12) Uani 1 1 d . . .
O51 O 0.8062(3) 0.7542(2) -0.07181(15) 0.0321(8) Uani 1 1 d . . .
O52 O 0.7895(3) 0.6321(2) -0.04712(15) 0.0341(8) Uani 1 1 d . . .
O53 O 0.8191(5) 0.6492(3) -0.14172(18) 0.0689(15) Uani 1 1 d . . .
O61 O 1.0046(3) 0.7947(2) 0.03674(14) 0.0247(7) Uani 1 1 d . . .
O62 O 0.9514(3) 0.68778(19) 0.08211(16) 0.0291(7) Uani 1 1 d . . .
O63 O 1.1362(3) 0.7563(3) 0.0897(2) 0.0473(10) Uani 1 1 d . . .
N10 N 0.9315(3) 0.7376(2) 0.42638(16) 0.0181(8) Uani 1 1 d . . .
N20 N 1.4167(3) 0.7451(2) 0.43308(17) 0.0203(8) Uani 1 1 d . . .
N30 N 1.1818(3) 0.8300(2) 0.57779(17) 0.0222(8) Uani 1 1 d . . .
N40 N 0.5417(3) 0.7349(2) 0.03255(19) 0.0254(9) Uani 1 1 d . . .
N50 N 0.8048(4) 0.6773(3) -0.08862(18) 0.0352(10) Uani 1 1 d . . .
N60 N 1.0338(3) 0.7464(2) 0.06957(19) 0.0270(9) Uani 1 1 d . . .
C1 C 0.9265(4) 0.6990(3) 0.24765(19) 0.0170(9) Uani 1 1 d . . .
H1A H 0.8869 0.6699 0.2038 0.020 Uiso 1 1 calc R . .
H1B H 0.8653 0.7018 0.2738 0.020 Uiso 1 1 calc R . .
C2 C 1.4480(3) 1.0166(2) 0.50192(18) 0.0148(8) Uani 1 1 d . . .
H2A H 1.4780 1.0802 0.5129 0.018 Uiso 1 1 calc R . .
H2B H 1.4090 0.9970 0.5368 0.018 Uiso 1 1 calc R . .
C3 C 1.0595(3) 0.5051(3) 0.51999(19) 0.0150(8) Uani 1 1 d . . .
H3A H 1.0581 0.4495 0.5309 0.018 Uiso 1 1 calc R . .
H3B H 1.0727 0.5478 0.5599 0.018 Uiso 1 1 calc R . .
C4 C 0.4906(5) 0.5051(3) 0.0334(2) 0.0386(13) Uani 1 1 d . . .
H4A H 0.4408 0.4494 0.0401 0.046 Uiso 1 1 calc R . .
H4B H 0.4482 0.5473 0.0416 0.046 Uiso 1 1 calc R . .
C5 C 0.9453(3) 1.0046(3) -0.01802(19) 0.0168(9) Uani 1 1 d . . .
H5A H 0.9263 0.9677 -0.0610 0.020 Uiso 1 1 calc R . .
H5B H 0.9612 1.0649 -0.0225 0.020 Uiso 1 1 calc R . .
C6 C 1.0041(3) 0.7906(3) 0.24810(19) 0.0165(9) Uani 1 1 d . . .
H6A H 1.0661 0.7873 0.2227 0.020 Uiso 1 1 calc R . .
H6B H 1.0431 0.8194 0.2921 0.020 Uiso 1 1 calc R . .
C1A C 0.9083(4) 0.5380(3) 0.28468(19) 0.0181(9) Uani 1 1 d . . .
C2A C 0.8035(4) 0.5365(3) 0.3060(2) 0.0246(10) Uani 1 1 d . . .
H2AA H 0.7835 0.5878 0.3143 0.029 Uiso 1 1 calc R . .
C3A C 0.7291(4) 0.4608(3) 0.3148(2) 0.0314(11) Uani 1 1 d . . .
H3AA H 0.6578 0.4601 0.3293 0.038 Uiso 1 1 calc R . .
C4A C 0.7568(4) 0.3858(3) 0.3027(2) 0.0300(11) Uani 1 1 d . . .
H4AA H 0.7044 0.3338 0.3086 0.036 Uiso 1 1 calc R . .
C5A C 0.8612(5) 0.3865(3) 0.2820(2) 0.0324(12) Uani 1 1 d . . .
H5AA H 0.8813 0.3352 0.2746 0.039 Uiso 1 1 calc R . .
C6A C 0.9358(4) 0.4620(3) 0.2721(2) 0.0258(10) Uani 1 1 d . . .
H6AA H 1.0062 0.4621 0.2567 0.031 Uiso 1 1 calc R . .
C1B C 1.1012(4) 0.6157(3) 0.2216(2) 0.0212(9) Uani 1 1 d . . .
C2B C 1.0542(5) 0.5550(3) 0.1647(2) 0.0302(11) Uani 1 1 d . . .
H2BA H 0.9723 0.5251 0.1547 0.036 Uiso 1 1 calc R . .
C3B C 1.1269(5) 0.5386(4) 0.1233(2) 0.0429(14) Uani 1 1 d . . .
H3BA H 1.0950 0.4967 0.0850 0.051 Uiso 1 1 calc R . .
C4B C 1.2451(5) 0.5825(5) 0.1369(3) 0.0540(17) Uani 1 1 d . . .
H4BA H 1.2950 0.5701 0.1086 0.065 Uiso 1 1 calc R . .
C5B C 1.2916(5) 0.6449(4) 0.1922(3) 0.0479(15) Uani 1 1 d . . .
H5BA H 1.3727 0.6772 0.2005 0.058 Uiso 1 1 calc R . .
C6B C 1.2207(4) 0.6603(3) 0.2352(2) 0.0316(11) Uani 1 1 d . . .
H6BA H 1.2535 0.7012 0.2739 0.038 Uiso 1 1 calc R . .
C1C C 1.4110(3) 1.0084(3) 0.36483(18) 0.0148(8) Uani 1 1 d . . .
C2C C 1.3654(4) 0.9545(3) 0.3050(2) 0.0217(9) Uani 1 1 d . . .
H2CA H 1.3015 0.9032 0.3003 0.026 Uiso 1 1 calc R . .
C3C C 1.4129(4) 0.9754(3) 0.2524(2) 0.0299(11) Uani 1 1 d . . .
H3CA H 1.3809 0.9389 0.2118 0.036 Uiso 1 1 calc R . .
C4C C 1.5064(4) 1.0493(3) 0.2590(2) 0.0308(11) Uani 1 1 d . . .
H4CA H 1.5387 1.0635 0.2229 0.037 Uiso 1 1 calc R . .
C5C C 1.5534(4) 1.1030(3) 0.3181(2) 0.0286(11) Uani 1 1 d . . .
H5CA H 1.6181 1.1537 0.3224 0.034 Uiso 1 1 calc R . .
C6C C 1.5064(4) 1.0829(3) 0.3707(2) 0.0206(9) Uani 1 1 d . . .
H6CA H 1.5389 1.1198 0.4111 0.025 Uiso 1 1 calc R . .
C1D C 1.2492(4) 1.0515(2) 0.44176(18) 0.0148(8) Uani 1 1 d . . .
C2D C 1.2976(4) 1.1397(3) 0.4507(2) 0.0199(9) Uani 1 1 d . . .
H2DA H 1.3796 1.1650 0.4530 0.024 Uiso 1 1 calc R . .
C3D C 1.2271(4) 1.1912(3) 0.4563(2) 0.0232(10) Uani 1 1 d . . .
H3DA H 1.2609 1.2518 0.4630 0.028 Uiso 1 1 calc R . .
C4D C 1.1076(4) 1.1548(3) 0.4522(2) 0.0216(10) Uani 1 1 d . . .
H4DA H 1.0590 1.1903 0.4545 0.026 Uiso 1 1 calc R . .
C5D C 1.0587(4) 1.0673(3) 0.44484(19) 0.0206(9) Uani 1 1 d . . .
H5DA H 0.9767 1.0426 0.4431 0.025 Uiso 1 1 calc R . .
C6D C 1.1294(4) 1.0152(3) 0.43991(19) 0.0174(9) Uani 1 1 d . . .
H6DA H 1.0960 0.9548 0.4353 0.021 Uiso 1 1 calc R . .
C1E C 1.1597(4) 0.4604(3) 0.40629(19) 0.0167(9) Uani 1 1 d . . .
C2E C 1.1082(4) 0.3732(3) 0.4034(2) 0.0237(10) Uani 1 1 d . . .
H2EA H 1.0768 0.3538 0.4384 0.028 Uiso 1 1 calc R . .
C3E C 1.1032(4) 0.3144(3) 0.3487(2) 0.0298(11) Uani 1 1 d . . .
H3EA H 1.0684 0.2547 0.3464 0.036 Uiso 1 1 calc R . .
C4E C 1.1489(4) 0.3426(3) 0.2972(2) 0.0301(11) Uani 1 1 d . . .
H4EA H 1.1468 0.3019 0.2604 0.036 Uiso 1 1 calc R . .
C5E C 1.1973(4) 0.4297(3) 0.2995(2) 0.0256(10) Uani 1 1 d . . .
H5EA H 1.2266 0.4491 0.2640 0.031 Uiso 1 1 calc R . .
C6E C 1.2026(4) 0.4879(3) 0.3537(2) 0.0206(9) Uani 1 1 d . . .
H6EA H 1.2358 0.5477 0.3554 0.025 Uiso 1 1 calc R . .
C1F C 1.3109(4) 0.5461(3) 0.5260(2) 0.0202(9) Uani 1 1 d . . .
C2F C 1.3373(5) 0.4720(3) 0.5332(2) 0.0356(13) Uani 1 1 d . . .
H2FA H 1.2827 0.4171 0.5138 0.043 Uiso 1 1 calc R . .
C3F C 1.4431(6) 0.4782(5) 0.5687(3) 0.0533(17) Uani 1 1 d . . .
H3FA H 1.4614 0.4277 0.5735 0.064 Uiso 1 1 calc R . .
C4F C 1.5210(5) 0.5574(5) 0.5967(3) 0.0495(17) Uani 1 1 d . . .
H4FA H 1.5942 0.5618 0.6204 0.059 Uiso 1 1 calc R . .
C5F C 1.4942(4) 0.6314(4) 0.5910(2) 0.0428(15) Uani 1 1 d . . .
H5FA H 1.5482 0.6861 0.6115 0.051 Uiso 1 1 calc R . .
C6F C 1.3885(4) 0.6259(3) 0.5553(2) 0.0293(11) Uani 1 1 d . . .
H6FA H 1.3700 0.6765 0.5512 0.035 Uiso 1 1 calc R . .
C1G C 0.7079(5) 0.4654(3) 0.0836(2) 0.0343(12) Uani 1 1 d . . .
C2G C 0.7786(5) 0.4660(3) 0.0372(2) 0.0389(13) Uani 1 1 d . . .
H2GA H 0.7859 0.5076 0.0116 0.047 Uiso 1 1 calc R . .
C3G C 0.8380(6) 0.4071(3) 0.0277(3) 0.0473(15) Uani 1 1 d . . .
H3GA H 0.8844 0.4073 -0.0048 0.057 Uiso 1 1 calc R . .
C4G C 0.8293(6) 0.3474(4) 0.0662(3) 0.0468(15) Uani 1 1 d . . .
H4GA H 0.8691 0.3062 0.0598 0.056 Uiso 1 1 calc R . .
C5G C 0.7634(6) 0.3480(3) 0.1133(2) 0.0448(15) Uani 1 1 d . . .
H5GA H 0.7596 0.3081 0.1401 0.054 Uiso 1 1 calc R . .
C6G C 0.7019(5) 0.4061(3) 0.1224(2) 0.0387(13) Uani 1 1 d . . .
H6GA H 0.6558 0.4054 0.1549 0.046 Uiso 1 1 calc R . .
C1H C 0.5783(4) 0.5508(3) 0.1642(2) 0.0320(12) Uani 1 1 d . . .
C3H C 0.5799(5) 0.6403(4) 0.2633(3) 0.0440(14) Uani 1 1 d . . .
H3HA H 0.6082 0.6949 0.2915 0.053 Uiso 1 1 calc R . .
C4H C 0.5017(6) 0.5717(5) 0.2806(3) 0.0536(17) Uani 1 1 d . . .
H4HA H 0.4756 0.5790 0.3202 0.064 Uiso 1 1 calc R . .
C5H C 0.4634(5) 0.4939(5) 0.2397(3) 0.0532(18) Uani 1 1 d . . .
H5HA H 0.4109 0.4466 0.2516 0.064 Uiso 1 1 calc R . .
C6H C 0.4978(4) 0.4813(4) 0.1816(3) 0.0432(14) Uani 1 1 d . . .
H6HA H 0.4679 0.4266 0.1536 0.052 Uiso 1 1 calc R . .
C1I C 0.8513(4) 1.0485(3) 0.09679(19) 0.0168(9) Uani 1 1 d . . .
C2I C 0.8006(4) 1.0161(3) 0.1461(2) 0.0187(9) Uani 1 1 d . . .
H2IA H 0.7580 0.9567 0.1397 0.022 Uiso 1 1 calc R . .
C3I C 0.8122(4) 1.0700(3) 0.2041(2) 0.0239(10) Uani 1 1 d . . .
H3IA H 0.7775 1.0478 0.2373 0.029 Uiso 1 1 calc R . .
C4I C 0.8750(4) 1.1567(3) 0.2130(2) 0.0298(11) Uani 1 1 d . . .
H4IA H 0.8832 1.1943 0.2525 0.036 Uiso 1 1 calc R . .
C5I C 0.9255(4) 1.1884(3) 0.1646(2) 0.0308(11) Uani 1 1 d . . .
H5IA H 0.9685 1.2478 0.1713 0.037 Uiso 1 1 calc R . .
C6I C 0.9145(4) 1.1352(3) 0.1063(2) 0.0232(10) Uani 1 1 d . . .
H6IA H 0.9498 1.1578 0.0734 0.028 Uiso 1 1 calc R . .
C1J C 0.7013(4) 0.9909(3) -0.02483(18) 0.0166(9) Uani 1 1 d . . .
C2H C 0.6169(4) 0.6299(3) 0.2054(2) 0.0335(12) Uani 1 1 d . . .
H2HA H 0.6693 0.6776 0.1940 0.040 Uiso 1 1 calc R . .
C3J C 0.5014(4) 0.9391(4) -0.0788(2) 0.0346(12) Uani 1 1 d . . .
H3JA H 0.4291 0.8938 -0.0932 0.042 Uiso 1 1 calc R . .
C4J C 0.5118(4) 1.0190(4) -0.0909(2) 0.0346(12) Uani 1 1 d . . .
H4JA H 0.4465 1.0285 -0.1133 0.042 Uiso 1 1 calc R . .
C5J C 0.6158(4) 1.0854(3) -0.0709(2) 0.0293(11) Uani 1 1 d . . .
H5JA H 0.6226 1.1404 -0.0797 0.035 Uiso 1 1 calc R . .
C6J C 0.7102(4) 1.0715(3) -0.0378(2) 0.0213(9) Uani 1 1 d . . .
H6JA H 0.7821 1.1173 -0.0238 0.026 Uiso 1 1 calc R . .
C1K C 0.8155(4) 0.8651(3) 0.2656(2) 0.0188(9) Uani 1 1 d . . .
C2K C 0.8394(4) 0.8809(3) 0.3323(2) 0.0252(10) Uani 1 1 d . . .
H2KA H 0.9150 0.8860 0.3534 0.030 Uiso 1 1 calc R . .
C3K C 0.7535(5) 0.8889(3) 0.3669(2) 0.0312(11) Uani 1 1 d . . .
H3KA H 0.7706 0.8999 0.4118 0.037 Uiso 1 1 calc R . .
C4K C 0.6439(5) 0.8813(3) 0.3376(2) 0.0334(12) Uani 1 1 d . . .
H4KA H 0.5856 0.8876 0.3620 0.040 Uiso 1 1 calc R . .
C5K C 0.6177(4) 0.8641(3) 0.2714(2) 0.0294(11) Uani 1 1 d . . .
H5KA H 0.5412 0.8580 0.2510 0.035 Uiso 1 1 calc R . .
C6K C 0.7027(4) 0.8559(3) 0.2355(2) 0.0218(9) Uani 1 1 d . . .
H6KA H 0.6845 0.8440 0.1906 0.026 Uiso 1 1 calc R . .
C1L C 1.0335(4) 0.9568(3) 0.22530(19) 0.0183(9) Uani 1 1 d . . .
C2L C 1.1079(4) 0.9657(3) 0.1804(2) 0.0244(10) Uani 1 1 d . . .
H2LA H 1.0959 0.9196 0.1455 0.029 Uiso 1 1 calc R . .
C3L C 1.1981(4) 1.0410(3) 0.1865(2) 0.0259(10) Uani 1 1 d . . .
H3LA H 1.2478 1.0473 0.1557 0.031 Uiso 1 1 calc R . .
C4L C 1.2161(4) 1.1076(3) 0.2380(2) 0.0287(11) Uani 1 1 d . . .
H4LA H 1.2793 1.1594 0.2428 0.034 Uiso 1 1 calc R . .
C5L C 1.1429(4) 1.0991(3) 0.2821(2) 0.0301(11) Uani 1 1 d . . .
H5LA H 1.1556 1.1455 0.3169 0.036 Uiso 1 1 calc R . .
C6L C 1.0514(4) 1.0242(3) 0.2766(2) 0.0241(10) Uani 1 1 d . . .
H6LA H 1.0013 1.0188 0.3073 0.029 Uiso 1 1 calc R . .
C2J C 0.5961(4) 0.9240(3) -0.0457(2) 0.0259(10) Uani 1 1 d . . .
H2J H 0.5888 0.8686 -0.0374 0.031 Uiso 1 1 calc R . .
O100 O 0.6339(7) 0.7185(5) -0.1948(4) 0.051(2) Uani 0.50 1 d P . .
C100 C 0.5456(10) 0.7510(6) -0.1794(5) 0.035(2) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O3 Sm1 O1 85.92(10) . . ?
O3 Sm1 O2 152.12(10) . . ?
O1 Sm1 O2 94.92(10) . . ?
O3 Sm1 O12 78.99(10) . . ?
O1 Sm1 O12 77.45(10) . . ?
O2 Sm1 O12 128.45(9) . . ?
O3 Sm1 O22 77.49(9) . . ?
O1 Sm1 O22 123.90(10) . . ?
O2 Sm1 O22 79.03(9) . . ?
O12 Sm1 O22 146.49(9) . . ?
O3 Sm1 O32 120.48(10) . . ?
O1 Sm1 O32 144.60(10) . . ?
O2 Sm1 O32 72.77(10) . . ?
O12 Sm1 O32 84.64(10) . . ?
O22 Sm1 O32 87.05(10) . . ?
O3 Sm1 O11 127.40(9) . . ?
O1 Sm1 O11 70.42(10) . . ?
O2 Sm1 O11 78.33(9) . . ?
O12 Sm1 O11 50.83(9) . . ?
O22 Sm1 O11 154.21(9) . . ?
O32 Sm1 O11 74.57(10) . . ?
O3 Sm1 O21 74.28(10) . . ?
O1 Sm1 O21 73.19(9) . . ?
O2 Sm1 O21 79.30(10) . . ?
O12 Sm1 O21 141.25(9) . . ?
O22 Sm1 O21 50.78(9) . . ?
O32 Sm1 O21 133.26(10) . . ?
O11 Sm1 O21 134.97(9) . . ?
O3 Sm1 O31 70.57(10) . . ?
O1 Sm1 O31 145.64(11) . . ?
O2 Sm1 O31 117.64(10) . . ?
O12 Sm1 O31 73.80(11) . . ?
O22 Sm1 O31 76.05(11) . . ?
O32 Sm1 O31 49.92(10) . . ?
O11 Sm1 O31 104.00(10) . . ?
O21 Sm1 O31 120.99(10) . . ?
O3 Sm1 N10 102.23(10) . . ?
O1 Sm1 N10 68.23(10) . . ?
O2 Sm1 N10 103.93(10) . . ?
O12 Sm1 N10 25.81(9) . . ?
O22 Sm1 N10 167.56(9) . . ?
O32 Sm1 N10 82.41(10) . . ?
O11 Sm1 N10 25.60(9) . . ?
O21 Sm1 N10 141.41(9) . . ?
O31 Sm1 N10 92.06(11) . . ?
O3 Sm1 N20 72.00(10) . . ?
O1 Sm1 N20 98.20(10) . . ?
O2 Sm1 N20 80.33(10) . . ?
O12 Sm1 N20 150.92(9) . . ?
O22 Sm1 N20 25.71(9) . . ?
O32 Sm1 N20 111.66(10) . . ?
O11 Sm1 N20 154.70(10) . . ?
O21 Sm1 N20 25.27(9) . . ?
O31 Sm1 N20 97.85(11) . . ?
N10 Sm1 N20 165.90(9) . . ?
O3 Sm1 N30 95.59(10) . . ?
O1 Sm1 N30 152.35(10) . . ?
O2 Sm1 N30 96.30(10) . . ?
O12 Sm1 N30 75.77(10) . . ?
O22 Sm1 N30 83.11(10) . . ?
O32 Sm1 N30 25.02(10) . . ?
O11 Sm1 N30 87.25(10) . . ?
O21 Sm1 N30 133.82(9) . . ?
O31 Sm1 N30 25.12(10) . . ?
N10 Sm1 N30 84.55(10) . . ?
N20 Sm1 N30 108.55(10) . . ?
O4 Sm2 O5 148.92(11) . . ?
O4 Sm2 O6 87.04(10) . . ?
O5 Sm2 O6 83.78(10) . . ?
O4 Sm2 O42 80.61(11) . . ?
O5 Sm2 O42 81.97(10) . . ?
O6 Sm2 O42 128.22(10) . . ?
O4 Sm2 O61 121.64(11) . . ?
O5 Sm2 O61 86.14(10) . . ?
O6 Sm2 O61 81.00(10) . . ?
O42 Sm2 O61 146.47(10) . . ?
O4 Sm2 O52 79.21(11) . . ?
O5 Sm2 O52 122.32(11) . . ?
O6 Sm2 O52 146.81(11) . . ?
O42 Sm2 O52 79.34(11) . . ?
O61 Sm2 O52 80.86(11) . . ?
O4 Sm2 O41 74.82(11) . . ?
O5 Sm2 O41 74.20(10) . . ?
O6 Sm2 O41 77.27(10) . . ?
O42 Sm2 O41 50.95(10) . . ?
O61 Sm2 O41 151.99(10) . . ?
O52 Sm2 O41 126.49(11) . . ?
O4 Sm2 O51 126.15(10) . . ?
O5 Sm2 O51 72.08(10) . . ?
O6 Sm2 O51 145.27(10) . . ?
O42 Sm2 O51 73.53(11) . . ?
O61 Sm2 O51 72.99(11) . . ?
O52 Sm2 O51 50.34(10) . . ?
O41 Sm2 O51 117.69(11) . . ?
O4 Sm2 O62 71.67(10) . . ?
O5 Sm2 O62 132.26(10) . . ?
O6 Sm2 O62 72.52(10) . . ?
O42 Sm2 O62 144.74(10) . . ?
O61 Sm2 O62 50.20(10) . . ?
O52 Sm2 O62 74.50(11) . . ?
O41 Sm2 O62 135.43(10) . . ?
O51 Sm2 O62 105.71(11) . . ?
O4 Sm2 N40 75.20(11) . . ?
O5 Sm2 N40 77.96(10) . . ?
O6 Sm2 N40 102.66(10) . . ?
O42 Sm2 N40 25.59(10) . . ?
O61 Sm2 N40 163.10(10) . . ?
O52 Sm2 N40 102.76(11) . . ?
O41 Sm2 N40 25.42(10) . . ?
O51 Sm2 N40 96.41(11) . . ?
O62 Sm2 N40 146.69(10) . . ?
O4 Sm2 N60 97.03(11) . . ?
O5 Sm2 N60 108.32(11) . . ?
O6 Sm2 N60 72.65(10) . . ?
O42 Sm2 N60 158.46(10) . . ?
O61 Sm2 N60 25.12(10) . . ?
O52 Sm2 N60 79.19(12) . . ?
O41 Sm2 N60 149.22(10) . . ?
O51 Sm2 N60 91.32(11) . . ?
O62 Sm2 N60 25.37(10) . . ?
N40 Sm2 N60 171.32(11) . . ?
O4 Sm2 N50 103.15(11) . . ?
O5 Sm2 N50 97.36(11) . . ?
O6 Sm2 N50 155.30(11) . . ?
O42 Sm2 N50 76.11(12) . . ?
O61 Sm2 N50 74.49(11) . . ?
O52 Sm2 N50 25.09(11) . . ?
O41 Sm2 N50 126.92(11) . . ?
O51 Sm2 N50 25.29(11) . . ?
O62 Sm2 N50 89.19(12) . . ?
N40 Sm2 N50 101.69(12) . . ?
N60 Sm2 N50 83.69(12) . . ?
O1 P1 C1B 110.37(19) . . ?
O1 P1 C1A 112.08(18) . . ?
C1B P1 C1A 109.2(2) . . ?
O1 P1 C1 110.92(18) . . ?
C1B P1 C1 108.0(2) . . ?
C1A P1 C1 106.09(19) . . ?
O2 P2 C1C 109.89(18) . . ?
O2 P2 C1D 112.21(18) . . ?
C1C P2 C1D 106.67(19) . . ?
O2 P2 C2 113.54(18) . . ?
C1C P2 C2 109.14(19) . . ?
C1D P2 C2 105.07(18) . . ?
O3 P3 C1F 111.59(19) . . ?
O3 P3 C1E 110.07(18) . . ?
C1F P3 C1E 106.7(2) . . ?
O3 P3 C3 111.07(18) . . ?
C1F P3 C3 107.12(19) . . ?
C1E P3 C3 110.15(19) . . ?
O4 P4 C1H 112.0(2) . . ?
O4 P4 C1G 109.6(2) . . ?
C1H P4 C1G 110.1(2) . . ?
O4 P4 C4 109.6(2) . . ?
C1H P4 C4 102.1(2) . . ?
C1G P4 C4 113.3(2) . . ?
O5 P5 C1J 112.40(19) . . ?
O5 P5 C5 111.16(18) . . ?
C1J P5 C5 107.07(19) . . ?
O5 P5 C1I 110.68(18) . . ?
C1J P5 C1I 106.24(19) . . ?
C5 P5 C1I 109.1(2) . . ?
O6 P6 C1L 111.71(18) . . ?
O6 P6 C1K 110.55(19) . . ?
C1L P6 C1K 110.2(2) . . ?
O6 P6 C6 112.09(18) . . ?
C1L P6 C6 103.27(19) . . ?
C1K P6 C6 108.8(2) . . ?
P1 O1 Sm1 172.45(18) . . ?
P2 O2 Sm1 154.27(17) . . ?
P3 O3 Sm1 173.53(18) . . ?
P4 O4 Sm2 166.23(19) . . ?
P5 O5 Sm2 169.48(19) . . ?
P6 O6 Sm2 173.13(18) . . ?
N10 O11 Sm1 95.0(2) . . ?
N10 O12 Sm1 95.8(2) . . ?
N20 O21 Sm1 95.6(2) . . ?
N20 O22 Sm1 96.1(2) . . ?
N30 O31 Sm1 95.3(2) . . ?
N30 O32 Sm1 97.1(2) . . ?
N40 O41 Sm2 95.6(2) . . ?
N40 O42 Sm2 97.4(2) . . ?
N50 O51 Sm2 95.6(2) . . ?
N50 O52 Sm2 97.7(2) . . ?
N60 O61 Sm2 97.3(2) . . ?
N60 O62 Sm2 94.4(2) . . ?
O13 N10 O11 122.1(4) . . ?
O13 N10 O12 122.1(3) . . ?
O11 N10 O12 115.8(3) . . ?
O13 N10 Sm1 166.3(3) . . ?
O11 N10 Sm1 59.37(19) . . ?
O12 N10 Sm1 58.37(18) . . ?
O23 N20 O21 121.9(4) . . ?
O23 N20 O22 121.5(4) . . ?
O21 N20 O22 116.6(3) . . ?
O23 N20 Sm1 171.6(3) . . ?
O21 N20 Sm1 59.16(19) . . ?
O22 N20 Sm1 58.15(19) . . ?
O33 N30 O32 122.1(4) . . ?
O33 N30 O31 121.3(4) . . ?
O32 N30 O31 116.7(3) . . ?
O33 N30 Sm1 171.4(3) . . ?
O32 N30 Sm1 57.9(2) . . ?
O31 N30 Sm1 59.6(2) . . ?
O43 N40 O41 121.9(4) . . ?
O43 N40 O42 122.3(4) . . ?
O41 N40 O42 115.8(3) . . ?
O43 N40 Sm2 175.8(3) . . ?
O41 N40 Sm2 59.0(2) . . ?
O42 N40 Sm2 57.0(2) . . ?
O53 N50 O52 122.3(4) . . ?
O53 N50 O51 121.5(4) . . ?
O52 N50 O51 116.1(4) . . ?
O53 N50 Sm2 175.4(4) . . ?
O52 N50 Sm2 57.2(2) . . ?
O51 N50 Sm2 59.1(2) . . ?
O63 N60 O61 122.2(4) . . ?
O63 N60 O62 121.1(4) . . ?
O61 N60 O62 116.7(4) . . ?
O63 N60 Sm2 168.9(3) . . ?
O61 N60 Sm2 57.5(2) . . ?
O62 N60 Sm2 60.2(2) . . ?
C6 C1 P1 111.2(3) . . ?
C2 C2 P2 115.1(4) 2_876 . ?
C3 C3 P3 110.6(4) 2_766 . ?
C4 C4 P4 112.4(5) 2_665 . ?
C5 C5 P5 111.9(4) 2_775 . ?
C1 C6 P6 113.3(3) . . ?
C6A C1A C2A 119.2(4) . . ?
C6A C1A P1 119.8(3) . . ?
C2A C1A P1 120.9(3) . . ?
C3A C2A C1A 120.0(4) . . ?
C2A C3A C4A 120.7(5) . . ?
C3A C4A C5A 119.9(4) . . ?
C6A C5A C4A 119.9(4) . . ?
C5A C6A C1A 120.3(4) . . ?
C6B C1B C2B 119.5(4) . . ?
C6B C1B P1 118.4(3) . . ?
C2B C1B P1 122.0(4) . . ?
C3B C2B C1B 119.9(5) . . ?
C4B C3B C2B 120.4(5) . . ?
C3B C4B C5B 119.9(5) . . ?
C6B C5B C4B 120.4(5) . . ?
C5B C6B C1B 119.7(5) . . ?
C6C C1C C2C 118.8(4) . . ?
C6C C1C P2 122.2(3) . . ?
C2C C1C P2 118.9(3) . . ?
C3C C2C C1C 120.4(4) . . ?
C4C C3C C2C 120.0(4) . . ?
C3C C4C C5C 120.3(4) . . ?
C6C C5C C4C 120.2(4) . . ?
C5C C6C C1C 120.3(4) . . ?
C2D C1D C6D 119.6(4) . . ?
C2D C1D P2 120.5(3) . . ?
C6D C1D P2 119.9(3) . . ?
C3D C2D C1D 120.2(4) . . ?
C2D C3D C4D 120.1(4) . . ?
C5D C4D C3D 120.3(4) . . ?
C4D C5D C6D 119.9(4) . . ?
C5D C6D C1D 119.9(4) . . ?
C2E C1E C6E 119.7(4) . . ?
C2E C1E P3 122.0(3) . . ?
C6E C1E P3 118.3(3) . . ?
C1E C2E C3E 119.2(4) . . ?
C2E C3E C4E 120.5(4) . . ?
C5E C4E C3E 120.2(4) . . ?
C6E C5E C4E 119.3(4) . . ?
C5E C6E C1E 121.0(4) . . ?
C6F C1F C2F 120.2(4) . . ?
C6F C1F P3 118.9(3) . . ?
C2F C1F P3 120.9(4) . . ?
C3F C2F C1F 120.1(5) . . ?
C4F C3F C2F 119.6(6) . . ?
C3F C4F C5F 120.7(5) . . ?
C4F C5F C6F 120.2(5) . . ?
C1F C6F C5F 119.2(5) . . ?
C6G C1G C2G 118.6(5) . . ?
C6G C1G P4 123.5(4) . . ?
C2G C1G P4 117.9(4) . . ?
C3G C2G C1G 121.2(5) . . ?
C2G C3G C4G 119.3(6) . . ?
C5G C4G C3G 120.1(6) . . ?
C4G C5G C6G 120.8(5) . . ?
C5G C6G C1G 120.0(5) . . ?
C2H C1H C6H 118.5(5) . . ?
C2H C1H P4 118.7(4) . . ?
C6H C1H P4 122.7(4) . . ?
C2H C3H C4H 120.7(6) . . ?
C5H C4H C3H 118.5(6) . . ?
C4H C5H C6H 122.4(6) . . ?
C5H C6H C1H 119.2(6) . . ?
C6I C1I C2I 119.7(4) . . ?
C6I C1I P5 123.1(3) . . ?
C2I C1I P5 117.1(3) . . ?
C3I C2I C1I 120.6(4) . . ?
C2I C3I C4I 119.3(4) . . ?
C5I C4I C3I 120.1(4) . . ?
C4I C5I C6I 121.2(4) . . ?
C1I C6I C5I 119.1(4) . . ?
C2J C1J C6J 119.4(4) . . ?
C2J C1J P5 120.2(3) . . ?
C6J C1J P5 120.3(3) . . ?
C1H C2H C3H 120.6(5) . . ?
C4J C3J C2J 120.4(5) . . ?
C3J C4J C5J 120.8(5) . . ?
C4J C5J C6J 119.4(5) . . ?
C5J C6J C1J 120.7(4) . . ?
C6K C1K C2K 118.9(4) . . ?
C6K C1K P6 118.1(3) . . ?
C2K C1K P6 123.0(3) . . ?
C3K C2K C1K 120.2(4) . . ?
C4K C3K C2K 121.0(5) . . ?
C3K C4K C5K 119.8(4) . . ?
C6K C5K C4K 120.4(5) . . ?
C5K C6K C1K 119.7(4) . . ?
C6L C1L C2L 119.9(4) . . ?
C6L C1L P6 122.2(3) . . ?
C2L C1L P6 117.8(3) . . ?
C3L C2L C1L 120.2(4) . . ?
C2L C3L C4L 119.6(4) . . ?
C5L C4L C3L 120.2(4) . . ?
C4L C5L C6L 121.1(4) . . ?
C5L C6L C1L 119.0(4) . . ?
C1J C2J C3J 119.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.313(3) . ?
Sm1 O1 2.343(3) . ?
Sm1 O2 2.353(3) . ?
Sm1 O12 2.509(3) . ?
Sm1 O22 2.511(3) . ?
Sm1 O32 2.524(3) . ?
Sm1 O11 2.532(3) . ?
Sm1 O21 2.535(3) . ?
Sm1 O31 2.561(3) . ?
Sm1 N10 2.932(4) . ?
Sm1 N20 2.939(4) . ?
Sm1 N30 2.957(4) . ?
Sm2 O4 2.320(3) . ?
Sm2 O5 2.328(3) . ?
Sm2 O6 2.347(3) . ?
Sm2 O42 2.485(3) . ?
Sm2 O61 2.504(3) . ?
Sm2 O52 2.505(3) . ?
Sm2 O41 2.531(3) . ?
Sm2 O51 2.548(3) . ?
Sm2 O62 2.562(3) . ?
Sm2 N40 2.939(4) . ?
Sm2 N60 2.944(4) . ?
Sm2 N50 2.954(4) . ?
P1 O1 1.503(3) . ?
P1 C1B 1.788(4) . ?
P1 C1A 1.800(4) . ?
P1 C1 1.809(4) . ?
P2 O2 1.497(3) . ?
P2 C1C 1.796(4) . ?
P2 C1D 1.802(4) . ?
P2 C2 1.810(4) . ?
P3 O3 1.493(3) . ?
P3 C1F 1.795(4) . ?
P3 C1E 1.795(4) . ?
P3 C3 1.810(4) . ?
P4 O4 1.494(3) . ?
P4 C1H 1.789(5) . ?
P4 C1G 1.801(6) . ?
P4 C4 1.826(5) . ?
P5 O5 1.496(3) . ?
P5 C1J 1.788(4) . ?
P5 C5 1.794(4) . ?
P5 C1I 1.803(4) . ?
P6 O6 1.496(3) . ?
P6 C1L 1.790(4) . ?
P6 C1K 1.800(4) . ?
P6 C6 1.810(4) . ?
O11 N10 1.272(4) . ?
O12 N10 1.283(4) . ?
O13 N10 1.213(5) . ?
O21 N20 1.261(4) . ?
O22 N20 1.282(4) . ?
O23 N20 1.219(5) . ?
O31 N30 1.260(5) . ?
O32 N30 1.260(5) . ?
O33 N30 1.241(5) . ?
O41 N40 1.267(5) . ?
O42 N40 1.280(5) . ?
O43 N40 1.208(5) . ?
O51 N50 1.268(5) . ?
O52 N50 1.264(5) . ?
O53 N50 1.222(5) . ?
O61 N60 1.260(5) . ?
O62 N60 1.265(5) . ?
O63 N60 1.221(5) . ?
C1 C6 1.535(6) . ?
C2 C2 1.524(8) 2_876 ?
C3 C3 1.544(8) 2_766 ?
C4 C4 1.487(10) 2_665 ?
C5 C5 1.523(8) 2_775 ?
C1A C6A 1.394(6) . ?
C1A C2A 1.395(6) . ?
C2A C3A 1.375(6) . ?
C3A C4A 1.378(7) . ?
C4A C5A 1.387(7) . ?
C5A C6A 1.382(7) . ?
C1B C6B 1.388(6) . ?
C1B C2B 1.400(6) . ?
C2B C3B 1.379(7) . ?
C3B C4B 1.373(8) . ?
C4B C5B 1.387(8) . ?
C5B C6B 1.382(7) . ?
C1C C6C 1.399(6) . ?
C1C C2C 1.400(6) . ?
C2C C3C 1.387(6) . ?
C3C C4C 1.378(7) . ?
C4C C5C 1.387(7) . ?
C5C C6C 1.381(6) . ?
C1D C2D 1.383(6) . ?
C1D C6D 1.390(6) . ?
C2D C3D 1.378(6) . ?
C3D C4D 1.381(6) . ?
C4D C5D 1.375(6) . ?
C5D C6D 1.389(6) . ?
C1E C2E 1.390(6) . ?
C1E C6E 1.400(6) . ?
C2E C3E 1.392(6) . ?
C3E C4E 1.393(7) . ?
C4E C5E 1.386(7) . ?
C5E C6E 1.378(6) . ?
C1F C6F 1.379(7) . ?
C1F C2F 1.393(6) . ?
C2F C3F 1.386(8) . ?
C3F C4F 1.368(9) . ?
C4F C5F 1.386(9) . ?
C5F C6F 1.389(7) . ?
C1G C6G 1.394(7) . ?
C1G C2G 1.395(8) . ?
C2G C3G 1.381(8) . ?
C3G C4G 1.394(8) . ?
C4G C5G 1.367(8) . ?
C5G C6G 1.388(8) . ?
C1H C2H 1.381(7) . ?
C1H C6H 1.414(7) . ?
C3H C2H 1.384(7) . ?
C3H C4H 1.389(8) . ?
C4H C5H 1.363(9) . ?
C5H C6H 1.375(8) . ?
C1I C6I 1.388(6) . ?
C1I C2I 1.401(6) . ?
C2I C3I 1.387(6) . ?
C3I C4I 1.389(7) . ?
C4I C5I 1.378(7) . ?
C5I C6I 1.389(6) . ?
C1J C2J 1.390(6) . ?
C1J C6J 1.394(6) . ?
C3J C4J 1.371(8) . ?
C3J C2J 1.395(7) . ?
C4J C5J 1.376(7) . ?
C5J C6J 1.380(6) . ?
C1K C6K 1.401(6) . ?
C1K C2K 1.409(6) . ?
C2K C3K 1.375(7) . ?
C3K C4K 1.366(7) . ?
C4K C5K 1.399(7) . ?
C5K C6K 1.384(6) . ?
C1L C6L 1.391(6) . ?
C1L C2L 1.398(6) . ?
C2L C3L 1.373(6) . ?
C3L C4L 1.385(6) . ?
C4L C5L 1.374(7) . ?
C5L C6L 1.380(6) . ?
O100 C100 1.382(13) . ?
