#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:53:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350021.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_4350021
loop_
_publ_author_name
'Litvinova, Yulia M.'
'Gayfulin, Yakov M.'
'van Leusen, Jan'
'Samsonenko, Denis G.'
'Lazarenko, Vladimir A.'
'Zubavichus, Yan V.'
'Kögerler, Paul'
'Mironov, Yuri V.'
_publ_section_title
;
 Metal--organic frameworks based on polynuclear lanthanide complexes and
 octahedral rhenium clusters
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1518
_journal_paper_doi               10.1039/C9QI00339H
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C30 H44 N10 O24 Re6 S8 Sm4'
_chemical_formula_weight         2903.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-20 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.036(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7540(4)
_cell_length_b                   12.52642(19)
_cell_length_c                   23.7189(4)
_cell_measurement_reflns_used    40466
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      3.61
_cell_volume                     6310.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80812
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.723
_diffrn_reflns_theta_min         3.242
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.057
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.072
_refine_diff_density_min         -3.822
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         15113
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+52.0350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14180
_reflns_number_total             15113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00339h2.cif
_cod_data_source_block           lit74sm
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350021
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.103
_shelx_estimated_absorpt_t_max   0.371
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.30903(2) 1.09281(2) 0.57261(2) 0.01213(5) Uani 1 1 d . . . . .
Re2 Re 0.33043(2) 1.29595(2) 0.58851(2) 0.01249(5) Uani 1 1 d . . . . .
Re3 Re 0.23095(2) 1.33692(2) 0.49410(2) 0.01323(5) Uani 1 1 d . . . . .
Re4 Re 0.20983(2) 1.13275(2) 0.47801(2) 0.01307(5) Uani 1 1 d . . . . .
Re5 Re 0.31854(2) 1.21055(2) 0.48546(2) 0.01312(5) Uani 1 1 d . . . . .
Re6 Re 0.22172(2) 1.21960(2) 0.58108(2) 0.01221(5) Uani 1 1 d . . . . .
S1 S 0.40650(7) 1.17328(12) 0.57651(6) 0.0170(3) Uani 1 1 d . . . . .
S2 S 0.33420(7) 1.39905(12) 0.50455(7) 0.0184(3) Uani 1 1 d . . . . .
S3 S 0.22274(7) 1.24685(12) 0.40172(6) 0.0189(3) Uani 1 1 d . . . . .
S4 S 0.29523(7) 1.02219(12) 0.47412(6) 0.0182(3) Uani 1 1 d . . . . .
S5 S 0.31743(7) 1.18290(12) 0.66487(6) 0.0167(3) Uani 1 1 d . . . . .
S6 S 0.24617(7) 1.40710(12) 0.59290(6) 0.0177(3) Uani 1 1 d . . . . .
S7 S 0.13385(7) 1.25540(12) 0.49007(6) 0.0183(3) Uani 1 1 d . . . . .
S8 S 0.20523(7) 1.03130(12) 0.56254(6) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.3531(3) 0.9555(5) 0.6218(3) 0.0190(12) Uani 1 1 d . . . . .
N1 N 0.3760(2) 0.8842(4) 0.6524(2) 0.0225(11) Uani 1 1 d . . . . .
C2 C 0.3996(3) 1.3858(5) 0.6529(3) 0.0206(12) Uani 1 1 d . . . . .
N2 N 0.4373(3) 1.4330(4) 0.6901(2) 0.0239(11) Uani 1 1 d . . . . .
C3 C 0.1850(3) 1.4787(5) 0.4504(3) 0.0214(12) Uani 1 1 d . . . . .
N3 N 0.1589(2) 1.5535(4) 0.4264(2) 0.0234(11) Uani 1 1 d . . . . .
C4 C 0.1402(3) 1.0389(5) 0.4147(3) 0.0211(12) Uani 1 1 d . . . . .
N4 N 0.1007(3) 0.9918(5) 0.3786(2) 0.0274(12) Uani 1 1 d . . . . .
C5 C 0.3764(3) 1.2132(5) 0.4318(3) 0.0233(13) Uani 1 1 d . . . . .
N5 N 0.4072(3) 1.2191(5) 0.4033(3) 0.0321(14) Uani 1 1 d . . . . .
C6 C 0.1658(3) 1.2291(5) 0.6357(3) 0.0200(12) Uani 1 1 d . . . . .
N6 N 0.1371(3) 1.2359(5) 0.6667(2) 0.0259(12) Uani 1 1 d . . . . .
Sm1 Sm 0.40443(2) 0.76725(3) 0.74642(2) 0.01669(6) Uani 1 1 d . . . . .
Sm2 Sm 0.51210(2) 0.53458(2) 0.77882(2) 0.01378(6) Uani 1 1 d . . . . .
Sm3 Sm 0.53749(2) 0.75699(3) 0.67553(2) 0.01751(6) Uani 1 1 d . . . . .
Sm4 Sm 0.58671(2) 0.81132(3) 0.84379(2) 0.01903(7) Uani 1 1 d D . . . .
O1 O 0.45945(18) 0.6592(3) 0.69831(18) 0.0167(8) Uani 1 1 d . . . . .
H1 H 0.429847 0.622081 0.661854 0.020 Uiso 1 1 calc R U . . .
O2 O 0.49500(18) 0.6964(3) 0.82696(17) 0.0156(8) Uani 1 1 d . . . . .
H2 H 0.486423 0.682072 0.864774 0.019 Uiso 1 1 calc R U . . .
O3 O 0.5044(2) 0.8478(3) 0.74682(19) 0.0197(9) Uani 1 1 d . . . . .
H3 H 0.499632 0.926115 0.738326 0.024 Uiso 1 1 calc R U . . .
O4 O 0.58287(18) 0.6726(3) 0.77490(18) 0.0168(8) Uani 1 1 d . . . . .
H4 H 0.625821 0.643561 0.781751 0.020 Uiso 1 1 calc R U . . .
O1M O 0.3234(3) 0.6646(5) 0.6573(3) 0.0581(18) Uani 1 1 d . U . . .
O2M O 0.5252(4) 0.3370(6) 0.8040(4) 0.080(2) Uani 1 1 d . U . . .
O3M O 0.4531(3) 0.7348(6) 0.5777(3) 0.0578(18) Uani 1 1 d . . . . .
O4M O 0.5185(3) 0.9445(5) 0.6398(3) 0.0479(15) Uani 1 1 d . . . . .
O5M O 0.6918(4) 0.7202(8) 0.8877(5) 0.025(2) Uani 0.556(18) 1 d . U P A 1
O5M' O 0.6957(6) 0.7637(13) 0.8655(7) 0.031(3) Uani 0.444(18) 1 d . U P A 2
O6M O 0.6036(3) 0.7285(4) 0.9416(2) 0.0355(12) Uani 1 1 d . . . . .
O1A O 0.1135(3) 1.0699(5) 0.7394(3) 0.0440(14) Uani 1 1 d . . . . .
O2A O 0.0591(3) 0.9575(5) 0.6705(3) 0.0538(16) Uani 1 1 d . . . . .
C1A C 0.1098(4) 0.9964(7) 0.7049(4) 0.0377(17) Uani 1 1 d . . . . .
C2A C 0.1715(4) 0.9452(6) 0.7072(3) 0.0335(16) Uani 1 1 d . . . . .
C3A C 0.2268(4) 1.0020(6) 0.7290(3) 0.0377(18) Uani 1 1 d . . . . .
H3A H 0.226611 1.074010 0.741495 0.045 Uiso 1 1 calc R U . . .
C4A C 0.2832(4) 0.9530(6) 0.7328(3) 0.0334(16) Uani 1 1 d . . . . .
H4A H 0.320583 0.994711 0.745915 0.040 Uiso 1 1 calc R U . . .
C5A C 0.1745(4) 0.8427(7) 0.6899(4) 0.046(2) Uani 1 1 d . . . . .
H5A H 0.137073 0.801992 0.672671 0.056 Uiso 1 1 calc R U . . .
C6A C 0.2335(4) 0.7971(7) 0.6976(5) 0.046(2) Uani 1 1 d . . . . .
H6A H 0.235006 0.724246 0.687043 0.055 Uiso 1 1 calc R U . . .
N1A N 0.2875(3) 0.8520(5) 0.7192(3) 0.0288(13) Uani 1 1 d . . . . .
O1B O 0.4216(2) 0.9251(4) 0.8067(2) 0.0297(11) Uani 1 1 d . . . . .
O2B O 0.5221(2) 0.9371(5) 0.8676(3) 0.0426(14) Uani 1 1 d . . . . .
C1B C 0.4647(3) 0.9583(6) 0.8520(3) 0.0293(14) Uani 1 1 d . U . . .
C2B C 0.4470(4) 1.0310(7) 0.8940(4) 0.0388(16) Uani 1 1 d . U . . .
C3B C 0.3853(4) 1.0390(7) 0.8910(4) 0.0370(16) Uani 1 1 d . U . . .
H3B H 0.352578 1.001045 0.861184 0.044 Uiso 1 1 calc R U . . .
C4B C 0.3722(4) 1.1036(7) 0.9325(4) 0.0434(18) Uani 1 1 d . U . . .
H4B H 0.329817 1.109396 0.930331 0.052 Uiso 1 1 calc R U . . .
C5B C 0.4936(4) 1.0862(9) 0.9386(5) 0.064(2) Uani 1 1 d . U . . .
H5B H 0.536411 1.081103 0.941945 0.077 Uiso 1 1 calc R U . . .
C6B C 0.4766(5) 1.1487(10) 0.9782(5) 0.071(3) Uani 1 1 d . U . . .
H6B H 0.508407 1.186986 1.008755 0.085 Uiso 1 1 calc R U . . .
N1B N 0.4160(4) 1.1572(7) 0.9749(4) 0.0563(19) Uani 1 1 d . U . . .
O1C O 0.5732(3) 0.4605(4) 0.7266(3) 0.0390(13) Uani 1 1 d . . . . .
O2C O 0.5670(3) 0.5818(5) 0.6554(3) 0.0460(14) Uani 1 1 d . . . . .
C1C C 0.5826(5) 0.4932(7) 0.6812(5) 0.053(2) Uani 1 1 d . U . . .
C2C C 0.6206(6) 0.4185(9) 0.6574(6) 0.071(2) Uani 1 1 d . U . . .
C3C C 0.6310(7) 0.3156(10) 0.6765(7) 0.090(3) Uani 1 1 d . U . . .
H3C H 0.611299 0.286424 0.702210 0.108 Uiso 1 1 calc R U . . .
C4C C 0.6714(8) 0.2539(12) 0.6574(8) 0.101(3) Uani 1 1 d . U . . .
H4C H 0.677693 0.181336 0.669772 0.122 Uiso 1 1 calc R U . . .
C5C C 0.6497(6) 0.4586(10) 0.6187(6) 0.080(3) Uani 1 1 d . U . . .
H5C H 0.642636 0.530285 0.604733 0.096 Uiso 1 1 calc R U . . .
C6C C 0.6891(7) 0.3923(11) 0.6009(7) 0.093(3) Uani 1 1 d . U . . .
H6C H 0.707107 0.418413 0.573138 0.112 Uiso 1 1 calc R U . . .
N1C N 0.7022(6) 0.2924(10) 0.6221(6) 0.099(3) Uani 1 1 d . U . . .
O1D O 0.6357(2) 0.8370(4) 0.7259(2) 0.0348(12) Uani 1 1 d D . . . .
O2D O 0.6406(7) 0.9435(10) 0.8036(5) 0.040(3) Uani 0.556(18) 1 d D U P A 1
O2D' O 0.6259(8) 0.9538(11) 0.7920(7) 0.038(3) Uani 0.444(18) 1 d D U P A 2
C1D C 0.6541(3) 0.9190(5) 0.7582(3) 0.0293(14) Uani 1 1 d D U . . .
C2D C 0.7036(3) 0.9849(5) 0.7468(3) 0.0255(13) Uani 1 1 d . U . . .
C3D C 0.7260(3) 0.9561(6) 0.7015(3) 0.0299(14) Uani 1 1 d . U . . .
H3D H 0.709797 0.895047 0.677170 0.036 Uiso 1 1 calc R U . . .
C4D C 0.7718(4) 1.0170(7) 0.6926(4) 0.0387(16) Uani 1 1 d . U . . .
H4D H 0.786826 0.996493 0.661605 0.046 Uiso 1 1 calc R U . . .
C5D C 0.7290(4) 1.0727(7) 0.7815(4) 0.0474(19) Uani 1 1 d . U . . .
H5D H 0.715519 1.093702 0.813402 0.057 Uiso 1 1 calc R U . . .
C6D C 0.7748(5) 1.1299(8) 0.7689(5) 0.063(2) Uani 1 1 d . U . . .
H6D H 0.791997 1.191182 0.792684 0.075 Uiso 1 1 calc R U . . .
N1D N 0.7963(4) 1.1036(6) 0.7251(4) 0.0562(19) Uani 1 1 d . U . . .
O1W O 0.4852(3) 1.0763(5) 0.7197(3) 0.0591(18) Uani 1 1 d . . . . .
O2W O 0.5106(5) 0.5998(8) 0.9489(4) 0.062(2) Uani 0.75 1 d . U P . .
O3W O 0.5778(5) 0.1399(8) 0.8277(5) 0.071(3) Uani 0.75 1 d . . P . .
O4W O 0.0034(6) 0.8810(10) 0.5632(5) 0.066(3) Uani 0.625 1 d . . P . .
O5W O 0.3304(5) 0.6554(10) 0.5556(7) 0.074(4) Uani 0.625 1 d . . P . .
O6W O 0.7403(10) 0.7329(16) 1.0305(10) 0.066(5) Uani 0.417(13) 1 d . U P A 1
O7W O 0.7362(11) 0.7110(18) 0.9965(12) 0.058(5) Uani 0.333(13) 1 d . U P A 2
O8W O 0.4540(11) 0.951(2) 0.5126(10) 0.086(6) Uani 0.375 1 d . U P . .
O9W O 0.4761(10) 0.510(2) 0.5417(10) 0.078(6) Uani 0.375 1 d . U P . .
O10W O 0.4871(11) 0.594(2) 0.5159(11) 0.087(7) Uani 0.375 1 d . U P . .
O11W O 0.4909(11) 0.413(2) 0.5338(12) 0.092(7) Uani 0.375 1 d . U 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'
S S 0.1246 0.1234 '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'
Re Re -1.0185 7.2310 '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
Re2 Re1 Re4 89.781(9) . .
Re2 Re1 Re5 59.746(8) . .
Re2 Re1 Re6 59.956(8) . .
Re4 Re1 Re5 60.025(8) . .
Re4 Re1 Re6 59.942(8) . .
Re6 Re1 Re5 89.933(9) . .
S1 Re1 Re2 57.40(4) . .
S1 Re1 Re4 117.10(3) . .
S1 Re1 Re5 57.10(3) . .
S1 Re1 Re6 117.32(4) . .
S1 Re1 S4 89.35(5) . .
S1 Re1 S5 89.85(5) . .
S1 Re1 S8 173.13(5) . .
S4 Re1 Re2 116.96(4) . .
S4 Re1 Re4 57.52(4) . .
S4 Re1 Re5 57.25(4) . .
S4 Re1 Re6 117.41(4) . .
S4 Re1 S8 90.26(5) . .
S5 Re1 Re2 57.20(4) . .
S5 Re1 Re4 117.11(4) . .
S5 Re1 Re5 116.92(4) . .
S5 Re1 Re6 57.22(3) . .
S5 Re1 S4 173.13(5) . .
S5 Re1 S8 89.72(5) . .
S8 Re1 Re2 116.98(4) . .
S8 Re1 Re4 57.30(3) . .
S8 Re1 Re5 117.28(3) . .
S8 Re1 Re6 57.06(4) . .
C1 Re1 Re2 133.63(17) . .
C1 Re1 Re4 136.48(17) . .
C1 Re1 Re5 137.55(16) . .
C1 Re1 Re6 132.47(16) . .
C1 Re1 S1 94.12(17) . .
C1 Re1 S4 96.16(16) . .
C1 Re1 S5 90.71(16) . .
C1 Re1 S8 92.74(17) . .
Re1 Re2 Re3 90.488(9) . .
Re1 Re2 Re6 60.292(8) . .
Re5 Re2 Re1 60.474(8) . .
Re5 Re2 Re3 60.357(8) . .
Re5 Re2 Re6 90.547(9) . .
Re6 Re2 Re3 60.071(8) . .
S1 Re2 Re1 57.43(4) . .
S1 Re2 Re3 117.70(3) . .
S1 Re2 Re5 57.38(3) . .
S1 Re2 Re6 117.68(4) . .
S2 Re2 Re1 117.91(4) . .
S2 Re2 Re3 57.23(4) . .
S2 Re2 Re5 57.48(4) . .
S2 Re2 Re6 117.28(4) . .
S2 Re2 S1 90.22(5) . .
S2 Re2 S6 89.47(5) . .
S5 Re2 Re1 57.52(4) . .
S5 Re2 Re3 117.48(4) . .
S5 Re2 Re5 117.96(4) . .
S5 Re2 Re6 57.43(3) . .
S5 Re2 S1 90.07(5) . .
S5 Re2 S2 173.91(5) . .
S5 Re2 S6 89.60(5) . .
S6 Re2 Re1 117.66(4) . .
S6 Re2 Re3 57.40(3) . .
S6 Re2 Re5 117.74(4) . .
S6 Re2 Re6 57.39(4) . .
S6 Re2 S1 173.97(5) . .
C2 Re2 Re1 133.58(17) . .
C2 Re2 Re3 135.93(17) . .
C2 Re2 Re5 135.16(17) . .
C2 Re2 Re6 134.27(17) . .
C2 Re2 S1 92.62(17) . .
C2 Re2 S2 94.27(17) . .
C2 Re2 S5 91.79(17) . .
C2 Re2 S6 93.41(17) . .
Re2 Re3 Re4 89.438(9) . .
Re2 Re3 Re5 59.658(8) . .
Re2 Re3 Re6 59.920(8) . .
Re4 Re3 Re5 59.934(8) . .
Re6 Re3 Re4 59.903(8) . .
Re6 Re3 Re5 90.054(9) . .
S2 Re3 Re2 57.20(4) . .
S2 Re3 Re4 117.09(4) . .
S2 Re3 Re5 57.21(4) . .
S2 Re3 Re6 117.10(4) . .
S2 Re3 S3 89.96(5) . .
S2 Re3 S6 89.29(5) . .
S2 Re3 S7 172.98(5) . .
S3 Re3 Re2 116.73(4) . .
S3 Re3 Re4 57.14(4) . .
S3 Re3 Re5 57.13(4) . .
S3 Re3 Re6 117.01(4) . .
S6 Re3 Re2 57.14(4) . .
S6 Re3 Re4 117.09(4) . .
S6 Re3 Re5 116.78(4) . .
S6 Re3 Re6 57.26(4) . .
S6 Re3 S3 172.73(5) . .
S7 Re3 Re2 116.98(3) . .
S7 Re3 Re4 57.22(4) . .
S7 Re3 Re5 117.12(4) . .
S7 Re3 Re6 57.13(3) . .
S7 Re3 S3 89.70(5) . .
S7 Re3 S6 90.17(5) . .
C3 Re3 Re2 134.95(17) . .
C3 Re3 Re4 135.58(17) . .
C3 Re3 Re5 136.18(16) . .
C3 Re3 Re6 133.76(16) . .
C3 Re3 S2 94.04(17) . .
C3 Re3 S3 94.76(17) . .
C3 Re3 S6 92.51(17) . .
C3 Re3 S7 92.97(17) . .
Re1 Re4 Re3 90.292(9) . .
Re1 Re4 Re5 60.250(8) . .
Re1 Re4 Re6 60.217(8) . .
Re5 Re4 Re3 60.131(8) . .
Re6 Re4 Re3 59.993(8) . .
Re6 Re4 Re5 90.220(9) . .
S3 Re4 Re1 117.48(4) . .
S3 Re4 Re3 57.37(4) . .
S3 Re4 Re5 57.27(4) . .
S3 Re4 Re6 117.33(4) . .
S3 Re4 S4 89.70(5) . .
S3 Re4 S7 89.82(5) . .
S3 Re4 S8 173.58(5) . .
S4 Re4 Re1 57.37(3) . .
S4 Re4 Re3 117.38(4) . .
S4 Re4 Re5 57.29(4) . .
S4 Re4 Re6 117.54(3) . .
S7 Re4 Re1 117.33(4) . .
S7 Re4 Re3 57.19(4) . .
S7 Re4 Re5 117.29(4) . .
S7 Re4 Re6 57.15(3) . .
S7 Re4 S4 173.42(5) . .
S7 Re4 S8 89.44(5) . .
S8 Re4 Re1 57.51(3) . .
S8 Re4 Re3 117.20(4) . .
S8 Re4 Re5 117.71(4) . .
S8 Re4 Re6 57.23(3) . .
S8 Re4 S4 90.30(5) . .
C4 Re4 Re1 134.95(17) . .
C4 Re4 Re3 134.76(17) . .
C4 Re4 Re5 135.24(17) . .
C4 Re4 Re6 134.54(17) . .
C4 Re4 S3 93.39(17) . .
C4 Re4 S4 93.59(18) . .
C4 Re4 S7 93.00(18) . .
C4 Re4 S8 93.02(17) . .
Re2 Re5 Re1 59.780(8) . .
Re2 Re5 Re3 59.985(8) . .
Re2 Re5 Re4 89.626(9) . .
Re3 Re5 Re1 89.874(9) . .
Re4 Re5 Re1 59.724(8) . .
Re4 Re5 Re3 59.935(8) . .
S1 Re5 Re1 57.19(3) . .
S1 Re5 Re2 57.44(3) . .
S1 Re5 Re3 117.38(4) . .
S1 Re5 Re4 116.88(4) . .
S1 Re5 S2 90.13(5) . .
S1 Re5 S3 173.08(5) . .
S1 Re5 S4 89.37(5) . .
S2 Re5 Re1 117.00(4) . .
S2 Re5 Re2 57.27(3) . .
S2 Re5 Re3 57.03(4) . .
S2 Re5 Re4 116.92(4) . .
S2 Re5 S3 89.94(5) . .
S2 Re5 S4 172.98(5) . .
S3 Re5 Re1 116.88(4) . .
S3 Re5 Re2 117.20(4) . .
S3 Re5 Re3 57.28(4) . .
S3 Re5 Re4 57.19(4) . .
S3 Re5 S4 89.72(5) . .
S4 Re5 Re1 57.20(3) . .
S4 Re5 Re2 116.95(3) . .
S4 Re5 Re3 117.29(4) . .
S4 Re5 Re4 57.39(4) . .
C5 Re5 Re1 136.47(18) . .
C5 Re5 Re2 132.69(17) . .
C5 Re5 Re3 133.55(18) . .
C5 Re5 Re4 137.65(17) . .
C5 Re5 S1 92.64(18) . .
C5 Re5 S2 90.89(18) . .
C5 Re5 S3 94.28(18) . .
C5 Re5 S4 96.13(18) . .
Re2 Re6 Re1 59.751(8) . .
Re2 Re6 Re3 60.009(8) . .
Re2 Re6 Re4 89.604(9) . .
Re3 Re6 Re1 90.139(9) . .
Re4 Re6 Re1 59.841(8) . .
Re4 Re6 Re3 60.104(8) . .
S5 Re6 Re1 57.23(3) . .
S5 Re6 Re2 57.13(3) . .
S5 Re6 Re3 117.12(3) . .
S5 Re6 Re4 117.02(3) . .
S6 Re6 Re1 116.92(4) . .
S6 Re6 Re2 57.20(3) . .
S6 Re6 Re3 57.32(3) . .
S6 Re6 Re4 117.36(3) . .
S6 Re6 S5 89.28(5) . .
S7 Re6 Re1 117.16(4) . .
S7 Re6 Re2 117.24(4) . .
S7 Re6 Re3 57.29(4) . .
S7 Re6 Re4 57.35(4) . .
S7 Re6 S5 173.12(5) . .
S7 Re6 S6 90.32(5) . .
S7 Re6 S8 89.65(5) . .
S8 Re6 Re1 57.41(3) . .
S8 Re6 Re2 117.12(4) . .
S8 Re6 Re3 117.44(3) . .
S8 Re6 Re4 57.36(3) . .
S8 Re6 S5 89.95(5) . .
S8 Re6 S6 173.30(5) . .
C6 Re6 Re1 136.27(17) . .
C6 Re6 Re2 134.70(17) . .
C6 Re6 Re3 133.59(17) . .
C6 Re6 Re4 135.68(17) . .
C6 Re6 S5 94.01(17) . .
C6 Re6 S6 92.19(18) . .
C6 Re6 S7 92.87(17) . .
C6 Re6 S8 94.50(18) . .
Re2 S1 Re1 65.17(4) . .
Re5 S1 Re1 65.71(4) . .
Re5 S1 Re2 65.18(4) . .
Re2 S2 Re3 65.57(4) . .
Re2 S2 Re5 65.25(4) . .
Re3 S2 Re5 65.76(4) . .
Re4 S3 Re3 65.48(4) . .
Re4 S3 Re5 65.55(4) . .
Re5 S3 Re3 65.60(4) . .
Re1 S4 Re4 65.12(4) . .
Re1 S4 Re5 65.55(4) . .
Re5 S4 Re4 65.32(4) . .
Re2 S5 Re1 65.28(3) . .
Re2 S5 Re6 65.44(4) . .
Re6 S5 Re1 65.55(4) . .
Re2 S6 Re3 65.45(4) . .
Re2 S6 Re6 65.42(4) . .
Re6 S6 Re3 65.42(4) . .
Re3 S7 Re4 65.59(4) . .
Re6 S7 Re3 65.59(4) . .
Re6 S7 Re4 65.50(4) . .
Re4 S8 Re1 65.19(4) . .
Re6 S8 Re1 65.52(4) . .
Re6 S8 Re4 65.41(4) . .
N1 C1 Re1 174.6(5) . .
C1 N1 Sm1 155.8(5) . .
N2 C2 Re2 177.3(6) . .
C2 N2 Sm2 173.4(5) . 1_565
N3 C3 Re3 178.2(5) . .
C3 N3 Sm4 163.3(5) . 4_585
N4 C4 Re4 176.8(6) . .
C4 N4 Sm2 155.5(5) . 4_575
N5 C5 Re5 177.2(6) . .
C5 N5 Sm3 171.2(6) . 3_676
N6 C6 Re6 177.8(6) . .
C6 N6 Sm1 167.3(5) . 2_556
N1 Sm1 N6 137.17(17) . 2_546
N1 Sm1 Sm2 125.06(12) . .
N1 Sm1 Sm3 68.88(12) . .
N1 Sm1 Sm4 108.12(12) . .
N1 Sm1 O1M 71.9(2) . .
N1 Sm1 N1A 69.45(17) . .
N6 Sm1 Sm2 96.83(13) 2_546 .
N6 Sm1 Sm3 152.55(13) 2_546 .
N6 Sm1 Sm4 99.25(13) 2_546 .
N6 Sm1 O1M 102.6(2) 2_546 .
N6 Sm1 N1A 69.01(17) 2_546 .
Sm2 Sm1 Sm3 60.856(8) . .
Sm2 Sm1 Sm4 61.120(8) . .
Sm3 Sm1 Sm4 57.070(7) . .
O1 Sm1 N1 85.39(15) . .
O1 Sm1 N6 134.22(16) . 2_546
O1 Sm1 Sm2 40.02(10) . .
O1 Sm1 Sm3 33.70(10) . .
O1 Sm1 Sm4 75.02(10) . .
O1 Sm1 O2 74.10(13) . .
O1 Sm1 O3 66.20(14) . .
O1 Sm1 O1M 70.83(18) . .
O1 Sm1 O1A 69.50(15) . 2_546
O1 Sm1 N1A 137.97(16) . .
O2 Sm1 N1 141.06(15) . .
O2 Sm1 N6 76.50(15) . 2_546
O2 Sm1 Sm2 40.15(9) . .
O2 Sm1 Sm3 76.05(9) . .
O2 Sm1 Sm4 35.05(10) . .
O2 Sm1 O3 68.10(14) . .
O2 Sm1 O1M 128.05(17) . .
O2 Sm1 O1A 70.80(17) . 2_546
O2 Sm1 N1A 144.49(15) . .
O3 Sm1 N1 73.42(15) . .
O3 Sm1 N6 130.85(16) . 2_546
O3 Sm1 Sm2 77.43(10) . .
O3 Sm1 Sm3 34.52(9) . .
O3 Sm1 Sm4 35.21(10) . .
O3 Sm1 O1M 125.9(2) . .
O3 Sm1 O1A 125.65(17) . 2_546
O3 Sm1 N1A 131.23(16) . .
O1M Sm1 Sm2 90.16(14) . .
O1M Sm1 Sm3 93.81(16) . .
O1M Sm1 Sm4 145.76(15) . .
O1M Sm1 N1A 69.6(2) . .
O1A Sm1 N1 132.09(18) 2_546 .
O1A Sm1 N6 68.07(18) 2_546 2_546
O1A Sm1 Sm2 48.28(14) 2_546 .
O1A Sm1 Sm3 101.96(12) 2_546 .
O1A Sm1 Sm4 103.88(15) 2_546 .
O1A Sm1 O1M 61.7(2) 2_546 .
O1A Sm1 N1A 102.8(2) 2_546 .
N1A Sm1 Sm2 150.94(14) . .
N1A Sm1 Sm3 138.14(12) . .
N1A Sm1 Sm4 143.87(14) . .
O1B Sm1 N1 89.07(18) . .
O1B Sm1 N6 71.12(18) . 2_546
O1B Sm1 Sm2 124.97(12) . .
O1B Sm1 Sm3 107.21(11) . .
O1B Sm1 Sm4 68.11(11) . .
O1B Sm1 O1 138.81(15) . .
O1B Sm1 O2 85.49(15) . .
O1B Sm1 O3 73.10(15) . .
O1B Sm1 O1M 144.49(18) . .
O1B Sm1 O1A 136.39(17) . 2_546
O1B Sm1 N1A 75.78(18) . .
N2 Sm2 Sm1 91.50(12) 1_545 .
N2 Sm2 Sm3 92.54(13) 1_545 .
N2 Sm2 O2M 72.0(2) 1_545 .
N2 Sm2 O1A 66.49(16) 1_545 2_546
N2 Sm2 O2A 81.3(2) 1_545 2_546
N2 Sm2 C1A 69.26(19) 1_545 2_546
N4 Sm2 N2 142.11(19) 4_676 1_545
N4 Sm2 Sm1 123.01(14) 4_676 .
N4 Sm2 Sm3 115.84(14) 4_676 .
N4 Sm2 O2M 70.4(2) 4_676 .
N4 Sm2 O1A 126.98(18) 4_676 2_546
N4 Sm2 O2A 86.4(2) 4_676 2_546
N4 Sm2 C1A 109.1(2) 4_676 2_546
Sm1 Sm2 Sm3 62.775(8) . .
O1 Sm2 N2 70.96(16) . 1_545
O1 Sm2 N4 145.77(17) . 4_676
O1 Sm2 Sm1 39.40(9) . .
O1 Sm2 Sm3 35.44(9) . .
O1 Sm2 O2 73.45(13) . .
O1 Sm2 O2M 142.8(2) . .
O1 Sm2 O1A 65.38(15) . 2_546
O1 Sm2 O2A 113.62(18) . 2_546
O1 Sm2 C1A 89.17(19) . 2_546
O2 Sm2 N2 129.78(15) . 1_545
O2 Sm2 N4 82.95(17) . 4_676
O2 Sm2 Sm1 40.06(9) . .
O2 Sm2 Sm3 77.48(9) . .
O2 Sm2 O2M 136.8(2) . .
O2 Sm2 O1A 66.99(14) . 2_546
O2 Sm2 O2A 81.78(19) . 2_546
O2 Sm2 C1A 76.03(18) . 2_546
O4 Sm2 N2 126.51(16) . 1_545
O4 Sm2 N4 78.92(17) . 4_676
O4 Sm2 Sm1 80.05(10) . .
O4 Sm2 Sm3 37.01(10) . .
O4 Sm2 O1 69.65(14) . .
O4 Sm2 O2 68.75(13) . .
O4 Sm2 O2M 133.7(2) . .
O4 Sm2 O1A 123.45(16) . 2_546
O4 Sm2 O2A 148.32(19) . 2_546
O4 Sm2 C1A 142.69(18) . 2_546
O2M Sm2 Sm1 146.0(2) . .
O2M Sm2 Sm3 144.6(2) . .
O2M Sm2 O1A 102.7(2) . 2_546
O2M Sm2 C1A 81.3(3) . 2_546
O1A Sm2 Sm1 43.40(12) 2_546 .
O1A Sm2 Sm3 99.53(12) 2_546 .
O1A Sm2 C1A 24.1(2) 2_546 2_546
O2A Sm2 Sm1 84.86(16) 2_546 .
O2A Sm2 Sm3 146.98(15) 2_546 .
O2A Sm2 O2M 63.7(3) 2_546 .
O2A Sm2 O1A 48.26(19) 2_546 2_546
O2A Sm2 C1A 24.6(2) 2_546 2_546
C1A Sm2 Sm1 64.87(17) 2_546 .
C1A Sm2 Sm3 123.62(17) 2_546 .
O1C Sm2 N2 73.26(18) . 1_545
O1C Sm2 N4 91.0(2) . 4_676
O1C Sm2 Sm1 132.13(15) . .
O1C Sm2 Sm3 72.66(14) . .
O1C Sm2 O1 93.29(18) . .
O1C Sm2 O2 143.16(16) . .
O1C Sm2 O4 74.42(16) . .
O1C Sm2 O2M 72.4(3) . .
O1C Sm2 O1A 138.65(18) . 2_546
O1C Sm2 O2A 134.3(2) . 2_546
O1C Sm2 C1A 139.3(2) . 2_546
N5 Sm3 Sm1 159.47(14) 3_676 .
N5 Sm3 Sm2 138.60(14) 3_676 .
N5 Sm3 Sm4 133.91(14) 3_676 .
Sm2 Sm3 Sm1 56.369(7) . .
Sm4 Sm3 Sm1 61.960(8) . .
Sm4 Sm3 Sm2 61.372(8) . .
O1 Sm3 N5 144.29(18) . 3_676
O1 Sm3 Sm1 34.02(10) . .
O1 Sm3 Sm2 36.32(10) . .
O1 Sm3 Sm4 79.38(10) . .
O1 Sm3 O3 68.29(14) . .
O1 Sm3 O4 69.48(13) . .
O1 Sm3 O3M 76.09(19) . .
O1 Sm3 O4M 120.85(17) . .
O1 Sm3 O2C 81.89(18) . .
O3 Sm3 N5 144.16(18) . 3_676
O3 Sm3 Sm1 36.38(10) . .
O3 Sm3 Sm2 74.77(10) . .
O3 Sm3 Sm4 38.30(10) . .
O3 Sm3 O4 69.69(14) . .
O3 Sm3 O3M 112.9(2) . .
O3 Sm3 O4M 74.25(16) . .
O3 Sm3 O2C 139.91(18) . .
O4 Sm3 N5 126.31(17) . 3_676
O4 Sm3 Sm1 74.19(9) . .
O4 Sm3 Sm2 35.95(9) . .
O4 Sm3 Sm4 37.11(10) . .
O4 Sm3 O4M 134.34(18) . .
O3M Sm3 N5 75.5(2) . 3_676
O3M Sm3 Sm1 86.93(16) . .
O3M Sm3 Sm2 105.85(17) . .
O3M Sm3 Sm4 148.65(16) . .
O3M Sm3 O4 141.5(2) . .
O3M Sm3 O4M 78.6(2) . .
O4M Sm3 N5 73.61(19) . 3_676
O4M Sm3 Sm1 92.74(13) . .
O4M Sm3 Sm2 147.79(12) . .
O4M Sm3 Sm4 97.95(14) . .
O2C Sm3 N5 73.8(2) . 3_676
O2C Sm3 Sm1 115.27(15) . .
O2C Sm3 Sm2 65.44(15) . .
O2C Sm3 Sm4 112.07(14) . .
O2C Sm3 O4 75.19(17) . .
O2C Sm3 O3M 83.5(2) . .
O2C Sm3 O4M 145.81(19) . .
O1D Sm3 N5 72.6(2) . 3_676
O1D Sm3 Sm1 120.23(13) . .
O1D Sm3 Sm2 108.35(13) . .
O1D Sm3 Sm4 61.38(13) . .
O1D Sm3 O1 139.27(16) . .
O1D Sm3 O3 85.44(16) . .
O1D Sm3 O4 72.46(16) . .
O1D Sm3 O3M 144.5(2) . .
O1D Sm3 O4M 77.7(2) . .
O1D Sm3 O2C 102.1(2) . .
N3 Sm4 Sm2 156.36(13) 4_686 .
N3 Sm4 Sm3 139.32(12) 4_686 .
Sm3 Sm4 Sm2 60.421(8) . .
O2 Sm4 N3 139.31(15) . 4_686
O2 Sm4 Sm2 36.17(9) . .
O2 Sm4 Sm3 79.09(9) . .
O2 Sm4 O5M 115.4(3) . .
O2 Sm4 O2D 148.4(4) . .
O2 Sm4 O2D' 140.5(4) . .
O3 Sm4 N3 129.71(16) . 4_686
O3 Sm4 Sm2 73.53(10) . .
O3 Sm4 Sm3 37.23(9) . .
O3 Sm4 O2 68.52(14) . .
O3 Sm4 O5M 140.6(3) . .
O3 Sm4 O6M 141.57(16) . .
O3 Sm4 O2D 80.1(4) . .
O3 Sm4 O2D' 72.0(4) . .
O4 Sm4 N3 146.67(15) . 4_686
O4 Sm4 Sm2 34.53(10) . .
O4 Sm4 Sm3 38.63(10) . .
O4 Sm4 O2 68.73(13) . .
O4 Sm4 O3 70.10(14) . .
O4 Sm4 O5M 75.3(2) . .
O4 Sm4 O5M' 75.3(3) . .
O4 Sm4 O6M 107.36(16) . .
O4 Sm4 O2D 97.3(2) . .
O4 Sm4 O2D' 96.6(3) . .
O5M Sm4 N3 74.9(2) . 4_686
O5M Sm4 Sm2 88.6(2) . .
O5M Sm4 Sm3 103.4(2) . .
O5M' Sm4 Sm2 97.6(3) . .
O5M' Sm4 Sm3 94.2(3) . .
O5M' Sm4 O2 129.7(4) . .
O5M' Sm4 O3 129.1(4) . .
O5M' Sm4 O6M 83.8(4) . .
O5M' Sm4 O2D' 76.2(5) . .
O6M Sm4 N3 74.06(18) . 4_686
O6M Sm4 Sm2 84.05(13) . .
O6M Sm4 Sm3 143.92(12) . .
O6M Sm4 O2 74.90(16) . .
O6M Sm4 O5M 67.1(3) . .
O6M Sm4 O2D 136.6(4) . .
O6M Sm4 O2D' 143.7(4) . .
O2B Sm4 N3 70.83(17) . 4_686
O2B Sm4 Sm2 117.72(14) . .
O2B Sm4 Sm3 113.42(14) . .
O2B Sm4 O2 82.15(17) . .
O2B Sm4 O3 76.49(17) . .
O2B Sm4 O4 141.70(16) . .
O2B Sm4 O5M 141.8(3) . .
O2B Sm4 O5M' 142.5(3) . .
O2B Sm4 O6M 87.4(2) . .
O2B Sm4 O2D 94.9(3) . .
O2B Sm4 O2D' 90.2(3) . .
O2D Sm4 N3 66.1(3) . 4_686
O2D Sm4 Sm2 130.6(2) . .
O2D Sm4 Sm3 73.3(3) . .
O2D Sm4 O5M 86.2(4) . .
O2D' Sm4 Sm2 128.1(3) . .
O2D' Sm4 Sm3 68.6(3) . .
Sm1 O1 Sm2 100.59(14) . .
Sm1 O1 H1 111.7 . .
Sm2 O1 H1 111.7 . .
Sm3 O1 Sm1 112.28(16) . .
Sm3 O1 Sm2 108.24(15) . .
Sm3 O1 H1 111.7 . .
Sm1 O2 Sm2 99.79(14) . .
Sm1 O2 Sm4 110.33(16) . .
Sm1 O2 H2 112.9 . .
Sm2 O2 Sm4 107.27(14) . .
Sm2 O2 H2 112.9 . .
Sm4 O2 H2 112.9 . .
Sm1 O3 H3 111.4 . .
Sm3 O3 Sm1 109.09(16) . .
Sm3 O3 Sm4 104.47(16) . .
Sm3 O3 H3 111.4 . .
Sm4 O3 Sm1 108.71(16) . .
Sm4 O3 H3 111.4 . .
Sm2 O4 Sm3 107.04(15) . .
Sm2 O4 H4 111.3 . .
Sm3 O4 H4 111.3 . .
Sm4 O4 Sm2 111.30(15) . .
Sm4 O4 Sm3 104.26(16) . .
Sm4 O4 H4 111.3 . .
Sm1 O1A Sm2 88.33(16) 2_556 2_556
C1A O1A Sm1 148.1(5) . 2_556
C1A O1A Sm2 87.5(5) . 2_556
C1A O2A Sm2 98.0(5) . 2_556
O1A C1A Sm2 68.4(5) . 2_556
O1A C1A O2A 124.1(8) . .
O1A C1A C2A 117.0(8) . .
O2A C1A Sm2 57.4(4) . 2_556
O2A C1A C2A 118.8(7) . .
C2A C1A Sm2 162.2(5) . 2_556
C3A C2A C1A 120.1(7) . .
C5A C2A C1A 122.1(7) . .
C5A C2A C3A 117.8(7) . .
C2A C3A H3A 120.2 . .
C2A C3A C4A 119.5(7) . .
C4A C3A H3A 120.2 . .
C3A C4A H4A 118.2 . .
N1A C4A C3A 123.6(8) . .
N1A C4A H4A 118.2 . .
C2A C5A H5A 120.2 . .
C2A C5A C6A 119.5(8) . .
C6A C5A H5A 120.2 . .
C5A C6A H6A 118.6 . .
N1A C6A C5A 122.8(8) . .
N1A C6A H6A 118.6 . .
C4A N1A Sm1 117.9(5) . .
C4A N1A C6A 116.7(6) . .
C6A N1A Sm1 125.2(5) . .
C1B O1B Sm1 134.9(5) . .
C1B O2B Sm4 138.2(5) . .
O1B C1B O2B 127.1(6) . .
O1B C1B C2B 117.4(6) . .
O2B C1B C2B 115.5(6) . .
C3B C2B C1B 121.1(7) . .
C3B C2B C5B 119.2(7) . .
C5B C2B C1B 119.5(7) . .
C2B C3B H3B 120.7 . .
C2B C3B C4B 118.6(7) . .
C4B C3B H3B 120.7 . .
C3B C4B H4B 118.5 . .
N1B C4B C3B 122.9(7) . .
N1B C4B H4B 118.5 . .
C2B C5B H5B 120.7 . .
C6B C5B C2B 118.5(8) . .
C6B C5B H5B 120.7 . .
C5B C6B H6B 118.9 . .
N1B C6B C5B 122.2(9) . .
N1B C6B H6B 118.9 . .
C4B N1B C6B 118.6(7) . .
C1C O1C Sm2 130.1(5) . .
C1C O2C Sm3 139.9(6) . .
O1C C1C O2C 127.4(8) . .
O1C C1C C2C 114.8(8) . .
O2C C1C C2C 117.7(8) . .
C3C C2C C1C 121.1(10) . .
C3C C2C C5C 119.4(10) . .
C5C C2C C1C 119.3(10) . .
C2C C3C H3C 120.9 . .
C2C C3C C4C 118.3(12) . .
C4C C3C H3C 120.9 . .
C3C C4C H4C 118.4 . .
N1C C4C C3C 123.3(13) . .
N1C C4C H4C 118.4 . .
C2C C5C H5C 120.3 . .
C6C C5C C2C 119.3(11) . .
C6C C5C H5C 120.3 . .
C5C C6C H6C 119.3 . .
N1C C6C C5C 121.5(12) . .
N1C C6C H6C 119.3 . .
C6C N1C C4C 117.9(11) . .
C1D O1D Sm3 134.8(4) . .
C1D O2D Sm4 118.5(7) . .
C1D O2D' Sm4 114.5(8) . .
O1D C1D O2D 126.2(8) . .
O1D C1D O2D' 122.1(9) . .
O1D C1D C2D 116.6(5) . .
O2D C1D C2D 116.6(7) . .
O2D' C1D C2D 120.4(8) . .
C3D C2D C1D 120.3(6) . .
C5D C2D C1D 121.2(6) . .
C5D C2D C3D 118.5(6) . .
C2D C3D H3D 120.4 . .
C4D C3D C2D 119.1(6) . .
C4D C3D H3D 120.4 . .
C3D C4D H4D 118.4 . .
N1D C4D C3D 123.2(7) . .
N1D C4D H4D 118.4 . .
C2D C5D H5D 120.8 . .
C2D C5D C6D 118.3(7) . .
C6D C5D H5D 120.8 . .
C5D C6D H6D 118.2 . .
N1D C6D C5D 123.6(8) . .
N1D C6D H6D 118.2 . .
C4D N1D C6D 117.1(7) . .
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
Re1 Re2 2.5928(3) . yes
Re1 Re4 2.5971(3) . yes
Re1 Re5 2.6109(3) . yes
Re1 Re6 2.6069(3) . yes
Re1 S1 2.4075(14) . yes
Re1 S4 2.4109(14) . yes
Re1 S5 2.4079(14) . yes
Re1 S8 2.4134(14) . yes
Re1 C1 2.117(6) . yes
Re2 Re3 2.6005(3) . yes
Re2 Re5 2.5919(3) . yes
Re2 Re6 2.5982(3) . yes
Re2 S1 2.4067(14) . yes
Re2 S2 2.4009(14) . yes
Re2 S5 2.3994(14) . yes
Re2 S6 2.4015(14) . yes
Re2 C2 2.085(6) . yes
Re3 Re4 2.6051(3) . yes
Re3 Re5 2.6102(3) . yes
Re3 Re6 2.6021(3) . yes
Re3 S2 2.4018(15) . yes
Re3 S3 2.4114(14) . yes
Re3 S6 2.4085(14) . yes
Re3 S7 2.4045(15) . yes
Re3 C3 2.132(6) . yes
Re4 Re5 2.6050(3) . yes
Re4 Re6 2.5998(3) . yes
Re4 S3 2.4052(14) . yes
Re4 S4 2.4149(15) . yes
Re4 S7 2.4054(15) . yes
Re4 S8 2.4077(14) . yes
Re4 C4 2.108(6) . yes
Re5 S1 2.4051(14) . yes
Re5 S2 2.4066(15) . yes
Re5 S3 2.4073(14) . yes
Re5 S4 2.4121(15) . yes
Re5 C5 2.134(6) . yes
Re6 S5 2.4076(14) . yes
Re6 S6 2.4068(15) . yes
Re6 S7 2.4000(14) . yes
Re6 S8 2.4040(15) . yes
Re6 C6 2.119(6) . yes
C1 N1 1.150(8) . ?
N1 Sm1 2.551(5) . yes
C2 N2 1.150(8) . ?
N2 Sm2 2.524(5) 1_565 yes
C3 N3 1.146(8) . ?
N3 Sm4 2.663(5) 4_585 yes
C4 N4 1.155(8) . ?
N4 Sm2 2.520(5) 4_575 yes
C5 N5 1.138(8) . ?
N5 Sm3 2.618(5) 3_676 yes
C6 N6 1.149(8) . ?
N6 Sm1 2.587(5) 2_556 yes
Sm1 Sm2 3.7062(4) . ?
Sm1 Sm3 3.9581(4) . ?
Sm1 Sm4 3.9955(4) . ?
Sm1 O1 2.393(4) . yes
Sm1 O2 2.421(4) . yes
Sm1 O3 2.484(4) . yes
Sm1 O1M 2.594(6) . yes
Sm1 O1A 2.547(6) 2_546 yes
Sm1 N1A 2.718(5) . yes
Sm1 O1B 2.389(5) . yes
Sm2 Sm3 3.8877(4) . ?
Sm2 O1 2.424(4) . yes
Sm2 O2 2.425(4) . yes
Sm2 O4 2.387(4) . yes
Sm2 O2M 2.538(7) . yes
Sm2 O1A 2.767(6) 2_546 yes
Sm2 O2A 2.530(6) 2_546 yes
Sm2 C1A 2.973(8) 2_546 ?
Sm2 O1C 2.359(5) . yes
Sm3 Sm4 3.7995(4) . ?
Sm3 O1 2.373(4) . yes
Sm3 O3 2.374(4) . yes
Sm3 O4 2.448(4) . yes
Sm3 O3M 2.439(6) . yes
Sm3 O4M 2.482(6) . yes
Sm3 O2C 2.392(6) . yes
Sm3 O1D 2.348(5) . yes
Sm4 O2 2.447(4) . yes
Sm4 O3 2.432(4) . yes
Sm4 O4 2.365(4) . yes
Sm4 O5M 2.515(10) . yes
Sm4 O5M' 2.421(12) . yes
Sm4 O6M 2.443(5) . yes
Sm4 O2B 2.358(5) . yes
Sm4 O2D 2.449(10) . yes
Sm4 O2D' 2.505(12) . yes
O1 H1 1.0000 . ?
O2 H2 1.0000 . ?
O3 H3 1.0000 . ?
O4 H4 1.0000 . ?
O1A C1A 1.215(10) . ?
O2A C1A 1.249(10) . ?
C1A C2A 1.528(11) . ?
C2A C3A 1.373(12) . ?
C2A C5A 1.357(12) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.397(10) . ?
C4A H4A 0.9500 . ?
C4A N1A 1.317(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.409(10) . ?
C6A H6A 0.9500 . ?
C6A N1A 1.340(10) . ?
O1B C1B 1.238(8) . ?
O2B C1B 1.252(8) . ?
C1B C2B 1.508(9) . ?
C2B C3B 1.383(10) . ?
C2B C5B 1.386(12) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.387(10) . ?
C4B H4B 0.9500 . ?
C4B N1B 1.317(11) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.379(12) . ?
C6B H6B 0.9500 . ?
C6B N1B 1.358(12) . ?
O1C C1C 1.241(11) . ?
O2C C1C 1.255(11) . ?
C1C C2C 1.513(12) . ?
C2C C3C 1.359(16) . ?
C2C C5C 1.404(15) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.394(17) . ?
C4C H4C 0.9500 . ?
C4C N1C 1.358(17) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.394(15) . ?
C6C H6C 0.9500 . ?
C6C N1C 1.342(16) . ?
O1D C1D 1.258(6) . ?
O2D C1D 1.258(8) . ?
O2D' C1D 1.270(8) . ?
C1D C2D 1.497(9) . ?
C2D C3D 1.393(9) . ?
C2D C5D 1.371(10) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.367(10) . ?
C4D H4D 0.9500 . ?
C4D N1D 1.332(10) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.383(11) . ?
C6D H6D 0.9500 . ?
C6D N1D 1.339(11) . ?
O10W O11W 1.44(3) 3_666 ?
