#------------------------------------------------------------------------------
#$Date: 2019-05-01 01:16:46 +0300 (Wed, 01 May 2019) $
#$Revision: 214860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123370.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_7123370
loop_
_publ_author_name
'Yadav, Ravi'
'Simler, Thomas'
'Gamer, Michael T.'
'Köppe, Ralf'
'Roesky, Peter W.'
_publ_section_title
;
 Rhenium is different: CO tetramerization induced by a divalent lanthanide
 complex in rhenium carbonyls
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02350J
_journal_year                    2019
_chemical_formula_moiety         '2(C58 H76 Mn2 O12 Sm2), 3(C4 H8 O)'
_chemical_formula_sum            'C128 H176 Mn4 O27 Sm4'
_chemical_formula_weight         2967.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-22 deposited with the CCDC.    2019-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                101.808(3)
_cell_angle_beta                 94.242(3)
_cell_angle_gamma                90.676(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6229(4)
_cell_length_b                   12.8766(4)
_cell_length_c                   20.6420(7)
_cell_measurement_reflns_used    24925
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      1.62
_cell_volume                     3273.91(19)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
 210 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.517
_diffrn_reflns_theta_min         1.616
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.6789
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       rod
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         18120
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0552P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12194
_reflns_number_total             18120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02350j2.cif
_cod_data_source_block           ry347
_cod_database_code               7123370
_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_max   0.863
_shelx_estimated_absorpt_t_min   0.406
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-H50F
 2.4 with sigma of 0.02
 C59-C60 \\sim C60-C61 \\sim C61-C62
 with sigma of 0.02
 C60-C62 \\sim C59-C61
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O12 \\sim C55B \\sim C56 \\sim C57B \\sim C58B: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
O12 \\sim C55A \\sim C56 \\sim C57A \\sim C58A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C59 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O13 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C45A(0.5) C46A(0.5) C47A(0.5) C48A(0.5) C49A(0.5) C50A(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) C51A(0.5) H51A(0.5) H51B(0.5) H51C(0.5)
 C52A(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53A(0.5) H53A(0.5) H53B(0.5)
 H53C(0.5) C54A(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C46B(0.5) C45B(0.5)
 C47B(0.5) C48B(0.5) C49B(0.5) C50B(0.5) H50D(0.5) H50E(0.5) H50F(0.5)
 C51B(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C52B(0.5) H52D(0.5) H52E(0.5)
 H52F(0.5) C53B(0.5) H53D(0.5) H53E(0.5) H53F(0.5) C54B(0.5) H54D(0.5)
 H54E(0.5) H54F(0.5) C55A(0.5) H55A(0.5) H55B(0.5) C55B(0.5) H55C(0.5)
 H55D(0.5) H56A(0.5) H56B(0.5) H56C(0.5) H56D(0.5) C57A(0.5) H57A(0.5)
 H57B(0.5) C57B(0.5) H57C(0.5) H57D(0.5) C58A(0.5) H58A(0.5) H58B(0.5)
 C58B(0.5) H58C(0.5) H58D(0.5) O13(0.5) C59(0.5) H59A(0.5) H59B(0.5) C60(0.5)
 H60A(0.5) H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5)
6.a :
 C45A(C46A,C47A,C48A,C49A,C50A,C51A,C52A,C53A,C54A), C46B(C45B,C47B,C48B,C49B,
 C50B,C51B,C52B,C53B,C54B)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C55A(H55A,
 H55B), C55B(H55C,H55D), C56(H56A,H56B), C56(H56C,H56D), C57A(H57A,H57B),
 C57B(H57C,H57D), C58A(H58A,H58B), C58B(H58C,H58D), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C66(H66A,H66B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C50A(H50A,H50B,H50C), C51A(H51A,H51B,H51C), C52A(H52A,H52B,H52C),
 C53A(H53A,H53B,H53C), C54A(H54A,H54B,H54C), C50B(H50D,H50E,H50F), C51B(H51D,
 H51E,H51F), C52B(H52D,H52E,H52F), C53B(H53D,H53E,H53F), C54B(H54D,H54E,H54F)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Sm1 Sm 0.75608(2) 0.87149(2) 0.68229(2) 0.01889(6) Uani 1 1 d . . . . .
Sm2 Sm 0.25932(2) 0.43141(2) 0.82203(2) 0.01838(6) Uani 1 1 d . . . . .
Mn1 Mn 0.97888(6) 1.14574(5) 0.87648(3) 0.02524(15) Uani 1 1 d . . . . .
Mn2 Mn 0.56233(5) 0.48975(5) 0.65991(3) 0.02137(14) Uani 1 1 d . . . . .
O1 O 0.8674(3) 1.0093(2) 0.75849(16) 0.0295(7) Uani 1 1 d . . . . .
O2 O 1.1293(2) 1.3087(2) 0.85329(16) 0.0282(7) Uani 1 1 d . . . . .
O3 O 0.9192(4) 1.1014(4) 1.0055(2) 0.0635(13) Uani 1 1 d . . . . .
O4 O 1.1611(3) 1.0011(3) 0.8754(2) 0.0503(10) Uani 1 1 d . . . . .
O5 O 0.8060(3) 1.3019(3) 0.8783(2) 0.0602(12) Uani 1 1 d . . . . .
O6 O 0.7800(3) 0.8083(3) 0.78999(16) 0.0317(8) Uani 1 1 d . . . . .
O7 O 0.6589(3) 0.7014(2) 0.66654(16) 0.0289(7) Uani 1 1 d . . . . .
O8 O 0.3989(2) 0.4622(3) 0.75063(15) 0.0283(7) Uani 1 1 d . . . . .
O9 O 0.6263(4) 0.3044(3) 0.5600(2) 0.0615(12) Uani 1 1 d . . . . .
O10 O 0.7342(3) 0.4534(4) 0.7590(2) 0.0546(11) Uani 1 1 d . . . . .
O11 O 0.4007(3) 0.5353(3) 0.55736(19) 0.0478(10) Uani 1 1 d . . . . .
O12 O 0.2857(3) 0.2534(2) 0.74438(17) 0.0338(7) Uani 1 1 d . U . . .
C1 C 0.9113(4) 1.0627(3) 0.8058(2) 0.0262(9) Uani 1 1 d . . . . .
C2 C 1.0703(4) 1.2460(4) 0.8649(2) 0.0264(9) Uani 1 1 d . . . . .
C3 C 0.9443(4) 1.1190(4) 0.9560(2) 0.0382(12) Uani 1 1 d . . . . .
C4 C 1.0908(4) 1.0560(4) 0.8770(2) 0.0354(12) Uani 1 1 d . . . . .
C5 C 0.8723(4) 1.2414(4) 0.8783(3) 0.0360(11) Uani 1 1 d . . . . .
C6 C 0.6123(4) 1.0095(4) 0.7388(2) 0.0325(11) Uani 1 1 d . . . . .
C7 C 0.5507(4) 0.9204(4) 0.7041(3) 0.0323(11) Uani 1 1 d . . . . .
C8 C 0.5584(4) 0.9132(4) 0.6348(3) 0.0315(11) Uani 1 1 d . . . . .
C9 C 0.6210(4) 1.0005(4) 0.6273(2) 0.0301(10) Uani 1 1 d . . . . .
C10 C 0.6551(4) 1.0593(3) 0.6908(2) 0.0286(10) Uani 1 1 d . . . . .
C11 C 0.6247(5) 1.0508(4) 0.8125(3) 0.0438(13) Uani 1 1 d . . . . .
H11A H 0.674625 1.008588 0.832332 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.557242 1.046962 0.830566 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.650278 1.123233 0.821585 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.4758(4) 0.8527(5) 0.7337(3) 0.0493(15) Uani 1 1 d . . . . .
H12A H 0.489355 0.779046 0.717788 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.403645 0.866663 0.720710 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.487222 0.869715 0.781199 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.4985(5) 0.8347(4) 0.5799(3) 0.0498(15) Uani 1 1 d . . . . .
H13A H 0.546363 0.804716 0.547470 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.442985 0.869957 0.559350 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.468089 0.779127 0.597988 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.6316(5) 1.0388(4) 0.5637(3) 0.0463(14) Uani 1 1 d . . . . .
H14A H 0.616210 0.981007 0.526491 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.702862 1.065318 0.562969 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.582610 1.094504 0.561065 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.7135(5) 1.1652(4) 0.7043(3) 0.0419(13) Uani 1 1 d . . . . .
H15A H 0.736780 1.185008 0.750571 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.666988 1.217922 0.692411 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.774100 1.160224 0.678372 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.9599(4) 0.8277(4) 0.6566(2) 0.0286(10) Uani 1 1 d . . . . .
C17 C 0.9251(4) 0.8942(4) 0.6124(2) 0.0310(10) Uani 1 1 d . . . . .
C18 C 0.8490(4) 0.8358(4) 0.5646(2) 0.0325(11) Uani 1 1 d . . . . .
C19 C 0.8362(4) 0.7337(4) 0.5798(2) 0.0318(10) Uani 1 1 d . . . . .
C20 C 0.9041(4) 0.7300(4) 0.6370(2) 0.0304(10) Uani 1 1 d . . . . .
C21 C 1.0519(4) 0.8527(5) 0.7089(3) 0.0439(13) Uani 1 1 d . . . . .
H21A H 1.051030 0.926181 0.730400 0.066 Uiso 1 1 calc GR . . . .
H21B H 1.117453 0.838659 0.688299 0.066 Uiso 1 1 calc GR . . . .
H21C H 1.045710 0.809201 0.741072 0.066 Uiso 1 1 calc GR . . . .
C22 C 0.9693(5) 1.0037(4) 0.6127(3) 0.0491(15) Uani 1 1 d . . . . .
H22A H 0.914616 1.045123 0.596445 0.074 Uiso 1 1 calc GR . . . .
H22B H 1.027220 0.998116 0.584603 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.994315 1.037485 0.657137 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.8076(5) 0.8631(5) 0.5004(3) 0.0510(15) Uani 1 1 d . . . . .
H23A H 0.734358 0.840502 0.490872 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.848271 0.827764 0.465218 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.813716 0.938431 0.503837 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.7690(5) 0.6439(4) 0.5372(3) 0.0474(15) Uani 1 1 d . . . . .
H24A H 0.762209 0.587510 0.560817 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.802302 0.617907 0.496865 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.699857 0.669057 0.526716 0.071 Uiso 1 1 calc GR . . . .
C25 C 0.9217(5) 0.6329(4) 0.6667(3) 0.0453(14) Uani 1 1 d . . . . .
H25A H 0.970686 0.650738 0.705403 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.950407 0.577774 0.634671 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.855273 0.608684 0.678869 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.8778(4) 0.8075(5) 0.8317(3) 0.0404(13) Uani 1 1 d . . . . .
H26A H 0.922783 0.868884 0.831323 0.048 Uiso 1 1 calc R . . . .
H26B H 0.916742 0.743716 0.816526 0.048 Uiso 1 1 calc R . . . .
C27 C 0.8430(5) 0.8103(5) 0.8999(3) 0.0463(14) Uani 1 1 d . . . . .
H27A H 0.833131 0.882626 0.923141 0.056 Uiso 1 1 calc R . . . .
H27B H 0.894079 0.776907 0.925972 0.056 Uiso 1 1 calc R . . . .
C28 C 0.7387(5) 0.7480(6) 0.8858(3) 0.0591(19) Uani 1 1 d . . . . .
H28A H 0.749960 0.672947 0.883372 0.071 Uiso 1 1 calc R . . . .
H28B H 0.690922 0.772846 0.920067 0.071 Uiso 1 1 calc R . . . .
C29 C 0.6957(5) 0.7673(6) 0.8217(3) 0.0600(19) Uani 1 1 d . . . . .
H29A H 0.666376 0.701757 0.793948 0.072 Uiso 1 1 calc R . . . .
H29B H 0.639276 0.818090 0.828133 0.072 Uiso 1 1 calc R . . . .
C30 C 0.6214(3) 0.6154(3) 0.6626(2) 0.0233(9) Uani 1 1 d . . . . .
C31 C 0.4639(4) 0.4715(3) 0.7138(2) 0.0243(9) Uani 1 1 d . . . . .
C32 C 0.6019(5) 0.3754(4) 0.5989(3) 0.0383(12) Uani 1 1 d . . . . .
C33 C 0.6680(4) 0.4655(4) 0.7205(3) 0.0334(11) Uani 1 1 d . . . . .
C34 C 0.4613(4) 0.5169(4) 0.5967(2) 0.0307(10) Uani 1 1 d . . . . .
C35 C 0.1449(4) 0.6112(4) 0.8189(3) 0.0360(12) Uani 1 1 d . . . . .
C36 C 0.0680(4) 0.5288(4) 0.8167(2) 0.0268(10) Uani 1 1 d . . . . .
C37 C 0.0714(3) 0.4572(4) 0.7555(2) 0.0260(10) Uani 1 1 d . . . . .
C38 C 0.1505(4) 0.4944(4) 0.7195(2) 0.0303(11) Uani 1 1 d . . . . .
C39 C 0.1962(4) 0.5888(4) 0.7586(3) 0.0341(12) Uani 1 1 d . . . . .
C40 C 0.1569(6) 0.7141(4) 0.8683(4) 0.068(2) Uani 1 1 d D . . . .
H40A H 0.131033 0.705210 0.909490 0.101 Uiso 1 1 calc GR . . . .
H40B H 0.116865 0.767316 0.851685 0.101 Uiso 1 1 calc GR . . . .
H40C H 0.230586 0.735935 0.875574 0.101 Uiso 1 1 calc GR . . . .
C41 C -0.0104(4) 0.5258(5) 0.8678(3) 0.0422(13) Uani 1 1 d . . . . .
H41A H -0.012816 0.456091 0.877602 0.063 Uiso 1 1 calc GR . . . .
H41B H -0.079550 0.542459 0.850795 0.063 Uiso 1 1 calc GR . . . .
H41C H 0.011191 0.576793 0.907553 0.063 Uiso 1 1 calc GR . . . .
C42 C -0.0042(4) 0.3650(4) 0.7290(3) 0.0379(12) Uani 1 1 d . . . . .
H42A H 0.034645 0.305129 0.708334 0.057 Uiso 1 1 calc GR . . . .
H42B H -0.055399 0.383725 0.696863 0.057 Uiso 1 1 calc GR . . . .
H42C H -0.040083 0.347165 0.764796 0.057 Uiso 1 1 calc GR . . . .
C43 C 0.1738(5) 0.4429(5) 0.6495(3) 0.0494(15) Uani 1 1 d . . . . .
H43A H 0.242866 0.466268 0.640810 0.074 Uiso 1 1 calc GR . . . .
H43B H 0.121174 0.462582 0.618576 0.074 Uiso 1 1 calc GR . . . .
H43C H 0.172232 0.367152 0.644797 0.074 Uiso 1 1 calc GR . . . .
C44 C 0.2766(4) 0.6621(5) 0.7390(4) 0.063(2) Uani 1 1 d . . . . .
H44A H 0.329274 0.685099 0.775294 0.094 Uiso 1 1 calc GR . . . .
H44B H 0.241412 0.722737 0.728160 0.094 Uiso 1 1 calc GR . . . .
H44C H 0.310289 0.625150 0.701078 0.094 Uiso 1 1 calc GR . . . .
C45A C 0.3665(4) 0.5341(3) 0.9441(2) 0.033(2) Uiso 0.5 1 d . . P A 1
C46A C 0.4472(4) 0.4921(4) 0.9031(2) 0.031(2) Uiso 0.5 1 d G . P A 1
C47A C 0.4381(4) 0.3801(4) 0.8913(3) 0.031(2) Uiso 0.5 1 d G . P A 1
C48A C 0.3517(4) 0.3529(4) 0.9251(3) 0.026(3) Uiso 0.5 1 d G . P A 1
C49A C 0.3075(4) 0.4480(3) 0.9577(2) 0.040(4) Uiso 0.5 1 d G . P A 1
C50A C 0.3470(6) 0.6498(5) 0.9690(4) 0.039(2) Uiso 0.5 1 d G . P A 1
H50A H 0.405192 0.681155 0.999531 0.059 Uiso 0.5 1 calc GR . P A 1
H50B H 0.282346 0.657089 0.991093 0.059 Uiso 0.5 1 calc GR . P A 1
H50C H 0.340801 0.685001 0.932185 0.059 Uiso 0.5 1 calc GR . P A 1
C51A C 0.5285(6) 0.5554(5) 0.8767(4) 0.051(3) Uiso 0.5 1 d G . P A 1
H51A H 0.494018 0.591273 0.844840 0.077 Uiso 0.5 1 calc GR . P A 1
H51B H 0.580293 0.508660 0.855762 0.077 Uiso 0.5 1 calc GR . P A 1
H51C H 0.563040 0.606744 0.912617 0.077 Uiso 0.5 1 calc GR . P A 1
C52A C 0.5079(6) 0.3036(6) 0.8502(4) 0.060(4) Uiso 0.5 1 d G . P A 1
H52A H 0.469116 0.237901 0.832996 0.090 Uiso 0.5 1 calc GR . P A 1
H52B H 0.569521 0.290752 0.877240 0.090 Uiso 0.5 1 calc GR . P A 1
H52C H 0.529557 0.333077 0.813969 0.090 Uiso 0.5 1 calc GR . P A 1
C53A C 0.3136(6) 0.2422(5) 0.9261(4) 0.076(5) Uiso 0.5 1 d G . P A 1
H53A H 0.245963 0.244961 0.944691 0.114 Uiso 0.5 1 calc GR . P A 1
H53B H 0.364029 0.210204 0.952581 0.114 Uiso 0.5 1 calc GR . P A 1
H53C H 0.306480 0.200817 0.881591 0.114 Uiso 0.5 1 calc GR . P A 1
C54A C 0.2142(5) 0.4562(5) 0.9995(4) 0.0210(17) Uiso 0.5 1 d G . P A 1
H54A H 0.238422 0.481015 1.045360 0.032 Uiso 0.5 1 calc GR . P A 1
H54B H 0.179892 0.387714 0.993919 0.032 Uiso 0.5 1 calc GR . P A 1
H54C H 0.164737 0.505269 0.986026 0.032 Uiso 0.5 1 calc GR . P A 1
C46B C 0.4262(4) 0.5240(4) 0.9099(3) 0.037(2) Uiso 0.5 1 d . . P A 2
C45B C 0.3342(4) 0.5394(4) 0.9464(3) 0.034(2) Uiso 0.5 1 d G . P A 2
C47B C 0.4461(4) 0.4131(4) 0.8954(2) 0.033(2) Uiso 0.5 1 d G . P A 2
C48B C 0.3663(4) 0.3600(4) 0.9229(3) 0.035(4) Uiso 0.5 1 d G . P A 2
C49B C 0.2971(4) 0.4380(4) 0.9544(3) 0.025(3) Uiso 0.5 1 d G . P A 2
C50B C 0.2843(7) 0.6449(5) 0.9722(4) 0.092(6) Uiso 0.5 1 d G . P A 2
H50D H 0.310849 0.671724 1.017364 0.139 Uiso 0.5 1 calc GR . P A 2
H50E H 0.208466 0.635169 0.970013 0.139 Uiso 0.5 1 calc GR . P A 2
H50F H 0.301880 0.694512 0.945436 0.139 Uiso 0.5 1 calc DGR . P A 2
C51B C 0.4916(6) 0.6103(5) 0.8900(4) 0.050(3) Uiso 0.5 1 d G . P A 2
H51D H 0.446833 0.668311 0.884754 0.074 Uiso 0.5 1 calc GR . P A 2
H51E H 0.521452 0.582315 0.848728 0.074 Uiso 0.5 1 calc GR . P A 2
H51F H 0.547742 0.634977 0.923760 0.074 Uiso 0.5 1 calc GR . P A 2
C52B C 0.5363(6) 0.3609(5) 0.8573(4) 0.049(3) Uiso 0.5 1 d G . P A 2
H52D H 0.529031 0.372571 0.812697 0.074 Uiso 0.5 1 calc GR . P A 2
H52E H 0.533982 0.286074 0.856289 0.074 Uiso 0.5 1 calc GR . P A 2
H52F H 0.602977 0.391089 0.878692 0.074 Uiso 0.5 1 calc GR . P A 2
C53B C 0.3568(6) 0.2415(5) 0.9193(4) 0.035(2) Uiso 0.5 1 d G . P A 2
H53D H 0.300751 0.226967 0.945430 0.052 Uiso 0.5 1 calc GR . P A 2
H53E H 0.422603 0.216831 0.936157 0.052 Uiso 0.5 1 calc GR . P A 2
H53F H 0.340919 0.205656 0.873952 0.052 Uiso 0.5 1 calc GR . P A 2
C54B C 0.2011(6) 0.4169(5) 0.9902(4) 0.054(3) Uiso 0.5 1 d G . P A 2
H54D H 0.139381 0.446074 0.971261 0.081 Uiso 0.5 1 calc GR . P A 2
H54E H 0.212720 0.449603 1.036414 0.081 Uiso 0.5 1 calc GR . P A 2
H54F H 0.190200 0.341799 0.985633 0.081 Uiso 0.5 1 calc GR . P A 2
C55A C 0.3571(11) 0.2299(11) 0.6879(6) 0.0372(18) Uani 0.5 1 d . U P B 1
H55A H 0.329674 0.261640 0.651527 0.045 Uiso 0.5 1 calc R . P B 1
H55B H 0.428099 0.258952 0.702581 0.045 Uiso 0.5 1 calc R . P B 1
C55B C 0.3865(12) 0.2180(13) 0.7173(9) 0.075(4) Uani 0.5 1 d . U P B 2
H55C H 0.436881 0.204143 0.752093 0.091 Uiso 0.5 1 calc R . P B 2
H55D H 0.417111 0.271641 0.696865 0.091 Uiso 0.5 1 calc R . P B 2
C56 C 0.3599(5) 0.1190(5) 0.6669(3) 0.0551(13) Uani 1 1 d . U . . .
H56A H 0.432206 0.095308 0.671589 0.066 Uiso 0.5 1 calc R . P B 1
H56B H 0.333593 0.097965 0.620643 0.066 Uiso 0.5 1 calc R . P B 1
H56C H 0.365288 0.132113 0.622636 0.066 Uiso 0.5 1 calc R . P B 2
H56D H 0.409252 0.064190 0.673459 0.066 Uiso 0.5 1 calc R . P B 2
C57A C 0.2904(11) 0.0703(10) 0.7099(7) 0.055(2) Uani 0.5 1 d . U P B 1
H57A H 0.242588 0.016718 0.682454 0.066 Uiso 0.5 1 calc R . P B 1
H57B H 0.334014 0.036739 0.740052 0.066 Uiso 0.5 1 calc R . P B 1
C57B C 0.2587(8) 0.0866(8) 0.6737(6) 0.038(2) Uani 0.5 1 d . U P B 2
H57C H 0.259915 0.023102 0.692179 0.046 Uiso 0.5 1 calc R . P B 2
H57D H 0.218714 0.070281 0.630695 0.046 Uiso 0.5 1 calc R . P B 2
C58A C 0.2309(11) 0.1531(10) 0.7467(7) 0.0413(19) Uani 0.5 1 d . U P B 1
H58A H 0.228746 0.144839 0.792215 0.050 Uiso 0.5 1 calc R . P B 1
H58B H 0.158683 0.151538 0.726844 0.050 Uiso 0.5 1 calc R . P B 1
C58B C 0.2083(11) 0.1729(11) 0.7182(7) 0.053(3) Uani 0.5 1 d . U P B 2
H58C H 0.150782 0.201172 0.693861 0.064 Uiso 0.5 1 calc R . P B 2
H58D H 0.179236 0.146082 0.754005 0.064 Uiso 0.5 1 calc R . P B 2
O14 O 0.1329(8) 0.8250(7) 0.4925(5) 0.151(3) Uani 1 1 d . . . C -1
C63 C 0.1836(7) 0.7993(8) 0.5445(5) 0.092(3) Uani 1 1 d . . . C -1
H63A H 0.161613 0.844592 0.584534 0.111 Uiso 1 1 calc R . . C -1
H63B H 0.259323 0.810884 0.542951 0.111 Uiso 1 1 calc R . . C -1
C64 C 0.1611(8) 0.6826(8) 0.5468(4) 0.093(3) Uani 1 1 d . . . C -1
H64A H 0.129732 0.675925 0.587330 0.112 Uiso 1 1 calc R . . C -1
H64B H 0.225010 0.641358 0.542540 0.112 Uiso 1 1 calc R . . C -1
C65 C 0.0806(9) 0.6493(8) 0.4848(7) 0.136(5) Uani 1 1 d . . . C -1
H65A H 0.099278 0.582615 0.457202 0.164 Uiso 1 1 calc R . . C -1
H65B H 0.008648 0.643270 0.497412 0.164 Uiso 1 1 calc R . . C -1
C66 C 0.0930(9) 0.7381(10) 0.4511(5) 0.112(4) Uani 1 1 d . . . C -1
H66A H 0.139695 0.717817 0.415650 0.135 Uiso 1 1 calc R . . C -1
H66B H 0.024355 0.753414 0.431393 0.135 Uiso 1 1 calc R . . C -1
O13 O 0.4473(12) 1.0699(10) 1.0585(7) 0.100(4) Uani 0.5 1 d . U P D -1
C59 C 0.401(2) 0.992(3) 1.0090(13) 0.091(6) Uani 0.5 1 d D U P D -1
H59A H 0.338467 1.018613 0.987835 0.109 Uiso 0.5 1 calc R . P D -1
H59B H 0.378294 0.932026 1.027159 0.109 Uiso 0.5 1 calc R . P D -1
C60 C 0.4819(19) 0.957(3) 0.9588(11) 0.100(6) Uani 0.5 1 d D U P D -1
H60A H 0.456940 0.969442 0.915464 0.120 Uiso 0.5 1 calc R . P D -1
H60B H 0.497207 0.882889 0.955076 0.120 Uiso 0.5 1 calc R . P D -1
C61 C 0.579(2) 1.027(3) 0.9870(12) 0.099(7) Uani 0.5 1 d D U P D -1
H61A H 0.643941 0.987068 0.981319 0.119 Uiso 0.5 1 calc R . P D -1
H61B H 0.584266 1.087401 0.965840 0.119 Uiso 0.5 1 calc R . P D -1
C62 C 0.5615(17) 1.063(2) 1.0599(10) 0.091(5) Uani 0.5 1 d D U P D -1
H62A H 0.586820 1.010857 1.085153 0.110 Uiso 0.5 1 calc R . P D -1
H62B H 0.596349 1.130750 1.078575 0.110 Uiso 0.5 1 calc R . P D -1
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'
Mn Mn 0.3368 0.7283 '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'
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
O1 Sm1 O6 74.34(10) . .
O1 Sm1 C6 76.67(14) . .
O1 Sm1 C7 106.31(14) . .
O1 Sm1 C8 121.34(13) . .
O1 Sm1 C10 72.23(12) . .
O1 Sm1 C16 73.74(13) . .
O1 Sm1 C17 76.74(13) . .
O1 Sm1 C18 106.04(13) . .
O1 Sm1 C19 122.38(13) . .
O1 Sm1 C20 101.08(13) . .
O6 Sm1 C6 88.06(13) . .
O6 Sm1 C7 91.00(13) . .
O6 Sm1 C8 119.59(13) . .
O6 Sm1 C10 114.49(13) . .
O6 Sm1 C16 91.32(12) . .
O6 Sm1 C17 120.60(13) . .
O6 Sm1 C18 136.50(13) . .
O6 Sm1 C19 112.19(13) . .
O6 Sm1 C20 86.81(13) . .
O7 Sm1 O1 147.03(10) . .
O7 Sm1 O6 72.69(10) . .
O7 Sm1 C6 101.84(13) . .
O7 Sm1 C7 74.17(13) . .
O7 Sm1 C8 76.11(13) . .
O7 Sm1 C10 122.24(12) . .
O7 Sm1 C16 107.14(13) . .
O7 Sm1 C17 121.23(13) . .
O7 Sm1 C18 97.99(13) . .
O7 Sm1 C19 71.70(13) . .
O7 Sm1 C20 77.42(13) . .
C6 Sm1 C7 30.11(15) . .
C6 Sm1 C8 50.14(16) . .
C6 Sm1 C10 30.24(13) . .
C6 Sm1 C18 135.10(14) . .
C6 Sm1 C19 154.59(15) . .
C7 Sm1 C10 49.49(13) . .
C7 Sm1 C18 128.15(15) . .
C7 Sm1 C19 129.73(16) . .
C8 Sm1 C7 30.40(15) . .
C8 Sm1 C10 49.62(14) . .
C8 Sm1 C18 97.77(15) . .
C8 Sm1 C19 104.86(16) . .
C10 Sm1 C18 106.40(15) . .
C10 Sm1 C19 133.31(14) . .
C16 Sm1 C6 149.41(15) . .
C16 Sm1 C7 177.60(14) . .
C16 Sm1 C8 147.59(15) . .
C16 Sm1 C10 128.73(14) . .
C16 Sm1 C18 49.91(14) . .
C16 Sm1 C19 49.68(14) . .
C17 Sm1 C6 132.88(15) . .
C17 Sm1 C7 147.11(14) . .
C17 Sm1 C8 119.80(15) . .
C17 Sm1 C10 103.99(14) . .
C17 Sm1 C16 30.49(14) . .
C17 Sm1 C18 30.14(14) . .
C17 Sm1 C19 49.81(14) . .
C18 Sm1 C19 30.18(14) . .
C20 Sm1 C6 174.80(14) . .
C20 Sm1 C7 150.82(15) . .
C20 Sm1 C8 133.86(16) . .
C20 Sm1 C10 153.71(14) . .
C20 Sm1 C16 30.07(14) . .
C20 Sm1 C17 50.03(14) . .
C20 Sm1 C18 49.92(14) . .
C20 Sm1 C19 30.15(14) . .
O2 Sm2 O12 75.55(10) 1_445 .
O2 Sm2 C36 74.70(12) 1_445 .
O2 Sm2 C37 73.53(11) 1_445 .
O2 Sm2 C38 101.97(12) 1_445 .
O2 Sm2 C39 121.55(12) 1_445 .
O2 Sm2 C47A 99.27(12) 1_445 .
O2 Sm2 C48A 72.04(12) 1_445 .
O2 Sm2 C47B 106.15(12) 1_445 .
O2 Sm2 C48B 76.52(12) 1_445 .
O2 Sm2 C49B 72.39(13) 1_445 .
O8 Sm2 O2 149.15(11) . 1_445
O8 Sm2 O12 73.61(10) . .
O8 Sm2 C36 121.05(12) . .
O8 Sm2 C37 106.46(12) . .
O8 Sm2 C38 76.49(12) . .
O8 Sm2 C39 71.82(13) . .
O8 Sm2 C47A 78.39(12) . .
O8 Sm2 C48A 108.17(12) . .
O8 Sm2 C47B 75.49(12) . .
O8 Sm2 C48B 103.91(12) . .
O8 Sm2 C49B 123.13(13) . .
O12 Sm2 C36 119.98(13) . .
O12 Sm2 C37 91.64(13) . .
O12 Sm2 C38 88.35(13) . .
O12 Sm2 C39 114.19(14) . .
O12 Sm2 C47A 84.08(13) . .
O12 Sm2 C48A 89.32(13) . .
O12 Sm2 C47B 91.33(13) . .
O12 Sm2 C48B 89.64(13) . .
O12 Sm2 C49B 116.52(13) . .
C36 Sm2 C47A 151.40(14) . .
C36 Sm2 C47B 146.90(14) . .
C37 Sm2 C36 29.93(14) . .
C37 Sm2 C39 49.77(13) . .
C37 Sm2 C47A 172.40(14) . .
C37 Sm2 C48A 144.14(14) . .
C37 Sm2 C47B 176.83(15) . .
C37 Sm2 C48B 148.67(13) . .
C37 Sm2 C49B 127.47(15) . .
C38 Sm2 C36 49.85(14) . .
C38 Sm2 C37 30.45(13) . .
C38 Sm2 C39 29.99(15) . .
C38 Sm2 C47A 154.87(14) . .
C38 Sm2 C48A 173.95(15) . .
C38 Sm2 C47B 150.86(14) . .
C38 Sm2 C48B 177.74(15) . .
C38 Sm2 C49B 150.90(15) . .
C39 Sm2 C36 49.77(13) . .
C39 Sm2 C47A 137.81(14) . .
C39 Sm2 C48A 154.55(16) . .
C39 Sm2 C47B 129.61(14) . .
C48A Sm2 C36 127.42(14) . .
C48A Sm2 C47A 29.97(7) . .
C48B Sm2 C36 130.73(14) . .
C48B Sm2 C39 152.27(15) . .
C48B Sm2 C47B 30.22(7) . .
C48B Sm2 C49B 30.39(7) . .
C49B Sm2 C36 102.04(14) . .
C49B Sm2 C39 129.28(16) . .
C49B Sm2 C47B 49.90(11) . .
C1 Mn1 C2 119.2(2) . .
C1 Mn1 C3 114.6(2) . .
C1 Mn1 C4 93.0(2) . .
C1 Mn1 C5 89.9(2) . .
C2 Mn1 C3 126.2(2) . .
C2 Mn1 C4 88.4(2) . .
C2 Mn1 C5 89.0(2) . .
C3 Mn1 C4 89.7(2) . .
C3 Mn1 C5 90.4(2) . .
C5 Mn1 C4 176.8(2) . .
C30 Mn2 C31 121.7(2) . .
C30 Mn2 C32 119.2(2) . .
C30 Mn2 C33 89.1(2) . .
C30 Mn2 C34 88.82(19) . .
C31 Mn2 C32 119.1(2) . .
C31 Mn2 C33 91.0(2) . .
C31 Mn2 C34 91.8(2) . .
C32 Mn2 C33 90.9(2) . .
C32 Mn2 C34 88.4(2) . .
C33 Mn2 C34 177.1(2) . .
C1 O1 Sm1 163.9(3) . .
C2 O2 Sm2 175.8(3) . 1_665
C26 O6 Sm1 127.6(3) . .
C29 O6 Sm1 124.7(3) . .
C29 O6 C26 107.7(4) . .
C30 O7 Sm1 172.6(3) . .
C31 O8 Sm2 176.1(3) . .
C55A O12 Sm2 128.1(5) . .
C55B O12 Sm2 125.1(6) . .
C58A O12 Sm2 125.1(6) . .
C58A O12 C55A 106.9(8) . .
C58B O12 Sm2 127.6(6) . .
C58B O12 C55B 107.3(8) . .
O1 C1 Mn1 178.8(4) . .
O2 C2 Mn1 175.8(4) . .
O3 C3 Mn1 177.8(5) . .
O4 C4 Mn1 177.7(5) . .
O5 C5 Mn1 178.7(5) . .
C7 C6 Sm1 75.4(3) . .
C7 C6 C10 107.4(4) . .
C7 C6 C11 127.3(5) . .
C10 C6 Sm1 75.5(3) . .
C10 C6 C11 125.1(5) . .
C11 C6 Sm1 118.7(3) . .
C6 C7 Sm1 74.5(3) . .
C6 C7 C8 108.2(4) . .
C6 C7 C12 126.5(5) . .
C8 C7 Sm1 74.4(3) . .
C8 C7 C12 124.7(5) . .
C12 C7 Sm1 123.9(3) . .
C7 C8 Sm1 75.2(3) . .
C7 C8 C13 125.7(5) . .
C9 C8 Sm1 76.1(3) . .
C9 C8 C7 107.5(4) . .
C9 C8 C13 126.3(5) . .
C13 C8 Sm1 120.7(4) . .
C8 C9 Sm1 74.0(3) . .
C8 C9 C10 108.4(4) . .
C8 C9 C14 126.2(5) . .
C10 C9 Sm1 74.6(3) . .
C10 C9 C14 124.3(4) . .
C14 C9 Sm1 127.2(4) . .
C6 C10 Sm1 74.3(3) . .
C6 C10 C15 126.3(5) . .
C9 C10 Sm1 75.6(3) . .
C9 C10 C6 108.4(4) . .
C9 C10 C15 124.8(4) . .
C15 C10 Sm1 122.9(3) . .
C17 C16 Sm1 74.7(3) . .
C17 C16 C21 125.4(4) . .
C20 C16 Sm1 74.9(3) . .
C20 C16 C17 108.1(4) . .
C20 C16 C21 126.0(4) . .
C21 C16 Sm1 123.1(3) . .
C16 C17 Sm1 74.8(3) . .
C16 C17 C22 125.8(5) . .
C18 C17 Sm1 75.9(3) . .
C18 C17 C16 107.9(4) . .
C18 C17 C22 126.0(4) . .
C22 C17 Sm1 119.8(4) . .
C17 C18 Sm1 74.0(3) . .
C17 C18 C19 107.7(4) . .
C17 C18 C23 127.1(4) . .
C19 C18 Sm1 74.9(3) . .
C19 C18 C23 123.7(5) . .
C23 C18 Sm1 127.8(4) . .
C18 C19 Sm1 74.9(3) . .
C18 C19 C24 124.3(5) . .
C20 C19 Sm1 73.9(3) . .
C20 C19 C18 108.0(4) . .
C20 C19 C24 127.4(5) . .
C24 C19 Sm1 121.7(3) . .
C16 C20 Sm1 75.0(3) . .
C16 C20 C19 108.3(4) . .
C16 C20 C25 126.1(5) . .
C19 C20 Sm1 75.9(3) . .
C19 C20 C25 125.3(5) . .
C25 C20 Sm1 120.4(3) . .
O6 C26 C27 105.1(4) . .
C26 C27 C28 102.7(4) . .
C29 C28 C27 104.5(4) . .
O6 C29 C28 108.6(5) . .
O7 C30 Mn2 177.4(4) . .
O8 C31 Mn2 178.1(4) . .
O9 C32 Mn2 179.1(5) . .
O10 C33 Mn2 178.1(5) . .
O11 C34 Mn2 178.3(4) . .
C36 C35 Sm2 74.5(3) . .
C36 C35 C39 107.9(4) . .
C36 C35 C40 126.8(5) . .
C39 C35 Sm2 73.9(3) . .
C39 C35 C40 124.3(5) . .
C40 C35 Sm2 126.4(4) . .
C35 C36 Sm2 75.5(3) . .
C35 C36 C41 125.6(5) . .
C37 C36 Sm2 73.9(3) . .
C37 C36 C35 107.8(4) . .
C37 C36 C41 126.4(4) . .
C41 C36 Sm2 121.4(3) . .
C36 C37 Sm2 76.2(2) . .
C36 C37 C38 108.4(4) . .
C36 C37 C42 125.9(4) . .
C38 C37 Sm2 74.6(2) . .
C38 C37 C42 125.3(5) . .
C42 C37 Sm2 121.1(3) . .
C37 C38 Sm2 74.9(2) . .
C37 C38 C43 124.5(5) . .
C39 C38 Sm2 75.7(3) . .
C39 C38 C37 108.0(4) . .
C39 C38 C43 127.4(5) . .
C43 C38 Sm2 118.5(3) . .
C35 C39 Sm2 76.0(3) . .
C35 C39 C44 124.4(5) . .
C38 C39 Sm2 74.3(2) . .
C38 C39 C35 108.1(4) . .
C38 C39 C44 127.3(5) . .
C44 C39 Sm2 120.9(3) . .
C46A C45A Sm2 74.46(15) . .
C46A C45A C50A 126.0 . .
C49A C45A Sm2 73.58(16) . .
C49A C45A C46A 108.0 . .
C49A C45A C50A 126.0 . .
C50A C45A Sm2 117.96(15) . .
C45A C46A Sm2 76.50(15) . .
C45A C46A C47A 108.0 . .
C45A C46A C51A 126.0 . .
C47A C46A Sm2 72.72(16) . .
C47A C46A C51A 126.0 . .
C51A C46A Sm2 116.81(15) . .
C46A C47A Sm2 77.76(16) . .
C46A C47A C48A 107.9 . .
C46A C47A C52A 126.0 . .
C48A C47A Sm2 74.49(16) . .
C48A C47A C52A 126.0 . .
C52A C47A Sm2 114.08(15) . .
C47A C48A Sm2 75.54(15) . .
C47A C48A C53A 126.0 . .
C49A C48A Sm2 77.37(16) . .
C49A C48A C47A 108.0 . .
C49A C48A C53A 126.0 . .
C53A C48A Sm2 113.51(16) . .
C45A C49A Sm2 77.28(16) . .
C45A C49A C54A 126.0 . .
C48A C49A Sm2 72.94(16) . .
C48A C49A C45A 108.0 . .
C48A C49A C54A 126.0 . .
C54A C49A Sm2 115.97(15) . .
C45B C46B Sm2 74.50(17) . .
C45B C46B C47B 108.0 . .
C45B C46B C51B 126.0 . .
C47B C46B Sm2 74.30(16) . .
C47B C46B C51B 126.0 . .
C51B C46B Sm2 117.25(16) . .
C46B C45B Sm2 75.54(16) . .
C46B C45B C49B 108.0 . .
C46B C45B C50B 126.1 . .
C49B C45B Sm2 73.84(16) . .
C49B C45B C50B 125.9 . .
C50B C45B Sm2 116.68(16) . .
C46B C47B Sm2 75.70(16) . .
C46B C47B C52B 126.0 . .
C48B C47B Sm2 73.88(16) . .
C48B C47B C46B 108.0 . .
C48B C47B C52B 126.0 . .
C52B C47B Sm2 116.42(17) . .
C47B C48B Sm2 75.90(16) . .
C47B C48B C49B 108.0 . .
C47B C48B C53B 126.0 . .
C49B C48B Sm2 74.94(17) . .
C49B C48B C53B 126.0 . .
C53B C48B Sm2 115.43(16) . .
C45B C49B Sm2 75.95(16) . .
C45B C49B C48B 108.0 . .
C45B C49B C54B 126.0 . .
C48B C49B Sm2 74.67(17) . .
C48B C49B C54B 126.0 . .
C54B C49B Sm2 115.52(16) . .
C56 C55A O12 107.8(9) . .
O12 C55B C56 105.8(10) . .
C55A C56 C57A 107.5(8) . .
C57B C56 C55B 108.6(8) . .
C58A C57A C56 108.1(10) . .
C56 C57B C58B 108.3(9) . .
C57A C58A O12 106.4(10) . .
O12 C58B C57B 108.7(10) . .
C63 O14 C66 109.9(10) . .
O14 C63 C64 111.3(8) . .
C63 C64 C65 100.5(7) . .
C66 C65 C64 101.5(8) . .
O14 C66 C65 112.0(9) . .
C59 O13 C62 110(2) . .
O13 C59 C60 107.7(18) . .
C59 C60 C61 103.9(14) . .
C62 C61 C60 103.6(15) . .
O13 C62 C61 102.4(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.463(3) .
Sm1 O6 2.518(3) .
Sm1 O7 2.449(3) .
Sm1 C6 2.712(5) .
Sm1 C7 2.723(5) .
Sm1 C8 2.714(5) .
Sm1 C10 2.727(4) .
Sm1 C16 2.708(5) .
Sm1 C17 2.708(5) .
Sm1 C18 2.733(5) .
Sm1 C19 2.733(5) .
Sm1 C20 2.708(5) .
Sm2 O2 2.474(3) 1_445
Sm2 O8 2.458(3) .
Sm2 O12 2.555(3) .
Sm2 C36 2.740(4) .
Sm2 C37 2.711(4) .
Sm2 C38 2.707(4) .
Sm2 C39 2.725(4) .
Sm2 C47A 2.742(5) .
Sm2 C48A 2.728(5) .
Sm2 C47B 2.746(5) .
Sm2 C48B 2.720(5) .
Sm2 C49B 2.723(6) .
Mn1 C1 1.776(5) .
Mn1 C2 1.785(4) .
Mn1 C3 1.827(5) .
Mn1 C4 1.837(6) .
Mn1 C5 1.832(6) .
Mn2 C30 1.762(4) .
Mn2 C31 1.772(4) .
Mn2 C32 1.831(5) .
Mn2 C33 1.834(5) .
Mn2 C34 1.845(5) .
O1 C1 1.171(5) .
O2 C2 1.165(5) .
O3 C3 1.156(6) .
O4 C4 1.139(7) .
O5 C5 1.149(6) .
O6 C26 1.453(6) .
O6 C29 1.439(6) .
O7 C30 1.184(5) .
O8 C31 1.181(5) .
O9 C32 1.149(6) .
O10 C33 1.144(6) .
O11 C34 1.136(6) .
O12 C55A 1.511(14) .
O12 C55B 1.467(15) .
O12 C58A 1.468(13) .
O12 C58B 1.410(13) .
C6 C7 1.412(7) .
C6 C10 1.419(6) .
C6 C11 1.501(7) .
C7 C8 1.425(7) .
C7 C12 1.520(6) .
C8 C9 1.407(6) .
C8 C13 1.504(7) .
C9 C10 1.408(7) .
C9 C14 1.508(6) .
C10 C15 1.508(6) .
C16 C17 1.424(6) .
C16 C20 1.405(7) .
C16 C21 1.509(7) .
C17 C18 1.415(7) .
C17 C22 1.509(7) .
C18 C19 1.423(6) .
C18 C23 1.500(7) .
C19 C20 1.415(7) .
C19 C24 1.511(7) .
C20 C25 1.512(6) .
C26 C27 1.498(7) .
C27 C28 1.512(8) .
C28 C29 1.464(7) .
C35 C36 1.421(6) .
C35 C39 1.423(7) .
C35 C40 1.497(8) .
C36 C37 1.408(7) .
C36 C41 1.504(7) .
C37 C38 1.423(6) .
C37 C42 1.499(6) .
C38 C39 1.405(7) .
C38 C43 1.512(7) .
C39 C44 1.511(6) .
C45A C46A 1.414(3) .
C45A C49A 1.414(3) .
C45A C50A 1.503(3) .
C46A C47A 1.414(3) .
C46A C51A 1.503(3) .
C47A C48A 1.415(3) .
C47A C52A 1.503(3) .
C48A C49A 1.413(3) .
C48A C53A 1.504(3) .
C49A C54A 1.504(3) .
C46B C45B 1.426(3) .
C46B C47B 1.426(3) .
C46B C51B 1.517(3) .
C45B C49B 1.427(3) .
C45B C50B 1.516(3) .
C47B C48B 1.425(3) .
C47B C52B 1.517(3) .
C48B C49B 1.427(3) .
C48B C53B 1.516(3) .
C49B C54B 1.515(3) .
C55A C56 1.406(15) .
C55B C56 1.489(16) .
C56 C57A 1.510(14) .
C56 C57B 1.365(12) .
C57A C58A 1.432(18) .
C57B C58B 1.473(17) .
O14 C63 1.311(11) .
O14 C66 1.329(11) .
C63 C64 1.537(12) .
C64 C65 1.558(14) .
C65 C66 1.467(13) .
O13 C59 1.37(3) .
O13 C62 1.44(3) .
C59 C60 1.517(16) .
C60 C61 1.521(18) .
C61 C62 1.514(17) .
