#------------------------------------------------------------------------------
#$Date: 2015-12-09 13:49:01 +0200 (Wed, 09 Dec 2015) $
#$Revision: 170975 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/30/1533007.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_1533007
loop_
_publ_author_name
'Arleth, Nicholas'
'Gamer, Michael T.'
'Köppe, Ralf'
'Pushkarevsky, Nikolay A.'
'Konchenko, Sergey N.'
'Fleischmann, Martin'
'Bodensteiner, Michael'
'Scheer, Manfred'
'Roesky, Peter W.'
_publ_section_title
;
 The approach to 4d/4f-polyphosphides
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              7179
_journal_paper_doi               10.1039/C5SC02252E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C68 H80 Mo4 O8 P2 Sm2, C7 H8'
_chemical_formula_sum            'C75 H88 Mo4 O8 P2 Sm2'
_chemical_formula_weight         1863.85
_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
_audit_creation_date             2015-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.784(3)
_cell_angle_beta                 90.790(3)
_cell_angle_gamma                100.069(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5023(3)
_cell_length_b                   12.6103(4)
_cell_length_c                   15.1418(5)
_cell_measurement_reflns_used    16204
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      1.36
_cell_volume                     1768.68(10)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.100
_diffrn_reflns_theta_min         1.358
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.6677
_exptl_absorpt_correction_T_min  0.1479
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.043
_refine_diff_density_max         3.111
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5361
_reflns_number_total             6969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc02252e2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 1533007--1533012.cif.'
_cod_database_code               1533007
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) C37(0.5) H37(0.5)
 C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5) H40(0.5) C41(0.5) H41(0.5)
4.a Free rotating group:
 C35(C36,C37,C38,C39,C40,C41)
4.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C31(H31), C32(H32), C33(H33), C28(H28), C27(H27),
 C26(H26), C25(H25), C29(H29), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C35(H35A,H35B,H35C)
;
_shelx_shelxl_version_number     2014/7
_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 0.57507(3) 0.29356(3) 0.28330(2) 0.01621(12) Uani 1 1 d . . . . .
Mo1 Mo 0.67044(6) 0.73914(5) 0.04648(4) 0.01493(15) Uani 1 1 d . . . . .
Mo2 Mo 0.43606(6) 0.64192(5) 0.17710(4) 0.01509(15) Uani 1 1 d . . . . .
P1 P 0.53861(18) 0.56206(15) 0.04883(12) 0.0166(4) Uani 1 1 d . . . . .
O2 O 0.4921(6) 0.2725(5) 0.1333(4) 0.0275(12) Uani 1 1 d . . . . .
O4 O 0.5374(6) 0.4761(4) 0.2839(4) 0.0241(11) Uani 1 1 d . . . . .
O1 O 0.4868(7) 0.9204(5) 0.0900(5) 0.0347(14) Uani 1 1 d . . . . .
O3 O 0.6704(6) 0.8066(5) 0.2961(4) 0.0298(13) Uani 1 1 d . . . . .
C11 C 0.2988(7) 0.2488(7) 0.3224(6) 0.0252(16) Uani 1 1 d . . . . .
C12 C 0.3748(9) 0.2827(8) 0.4073(6) 0.0324(19) Uani 1 1 d . . . . .
C13 C 0.4565(9) 0.2021(8) 0.4210(6) 0.0326(19) Uani 1 1 d . . . . .
C14 C 0.4300(8) 0.1175(7) 0.3448(5) 0.0249(16) Uani 1 1 d . . . . .
C15 C 0.3324(8) 0.1501(6) 0.2873(5) 0.0209(15) Uani 1 1 d . . . . .
C16 C 0.1980(9) 0.3109(8) 0.2827(7) 0.035(2) Uani 1 1 d . . . . .
H16A H 0.2083 0.3841 0.3164 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.0994 0.2728 0.2854 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.2209 0.3164 0.2203 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.3594(12) 0.3769(9) 0.4723(8) 0.051(3) Uani 1 1 d . . . . .
H17A H 0.4450 0.3976 0.5119 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.2753 0.3581 0.5075 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.3476 0.4379 0.4408 0.077 Uiso 1 1 calc GR . . . .
C18 C 0.5363(11) 0.1951(10) 0.5052(6) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.6059 0.1467 0.4922 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.4688 0.1662 0.5481 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.5865 0.2677 0.5305 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.4793(10) 0.0101(8) 0.3350(8) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.5047 -0.0092 0.2731 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.4022 -0.0460 0.3506 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.5631 0.0151 0.3748 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.2639(9) 0.0808(7) 0.2017(6) 0.0295(18) Uani 1 1 d . . . . .
H20A H 0.2233 0.1269 0.1647 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.1879 0.0236 0.2168 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.3367 0.0474 0.1686 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.8274(7) 0.3516(6) 0.2113(5) 0.0170(14) Uani 1 1 d . . . . .
C3 C 0.8107(7) 0.2373(6) 0.2107(5) 0.0191(14) Uani 1 1 d . . . . .
C4 C 0.8229(8) 0.2180(7) 0.3014(6) 0.0262(17) Uani 1 1 d . . . . .
C5 C 0.8447(7) 0.3199(7) 0.3561(5) 0.0251(17) Uani 1 1 d . . . . .
C1 C 0.8469(7) 0.4023(6) 0.2999(5) 0.0203(15) Uani 1 1 d . . . . .
C7 C 0.8251(8) 0.4085(6) 0.1295(5) 0.0211(15) Uani 1 1 d . . . . .
H7A H 0.7608 0.3620 0.0831 0.032 Uiso 1 1 calc GR . . . .
H7B H 0.9218 0.4229 0.1071 0.032 Uiso 1 1 calc GR . . . .
H7C H 0.7911 0.4774 0.1453 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.7903(9) 0.1489(7) 0.1311(6) 0.0285(17) Uani 1 1 d . . . . .
H8A H 0.7120 0.0908 0.1415 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.8787 0.1193 0.1225 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.7671 0.1795 0.0776 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.8389(10) 0.1112(8) 0.3296(7) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.8134 0.1107 0.3920 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.9383 0.1008 0.3232 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.7755 0.0521 0.2919 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.8802(10) 0.3424(9) 0.4540(6) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.8111 0.3829 0.4839 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.9767 0.3856 0.4646 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.8762 0.2735 0.4779 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.8754(8) 0.5243(7) 0.3296(6) 0.0268(17) Uani 1 1 d . . . . .
H6A H 0.8278 0.5601 0.2873 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.9786 0.5517 0.3315 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.8381 0.5399 0.3890 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.5027(7) 0.5392(6) 0.2407(5) 0.0210(15) Uani 1 1 d . . . . .
C22 C 0.4287(7) 0.2698(7) 0.0634(5) 0.0232(16) Uani 1 1 d . . . . .
C23 C 0.5885(8) 0.7477(6) 0.2487(5) 0.0225(15) Uani 1 1 d . . . . .
C21 C 0.5487(8) 0.8497(6) 0.0774(6) 0.0240(16) Uani 1 1 d . . . . .
C34 C 0.1956(8) 0.5719(7) 0.1955(6) 0.0270(17) Uani 1 1 d . . . . .
H34 H 0.1686 0.5014 0.2121 0.032 Uiso 1 1 calc R . . . .
C30 C 0.2057(7) 0.5981(7) 0.1082(6) 0.0238(16) Uani 1 1 d . . . . .
H30 H 0.1889 0.5473 0.0551 0.029 Uiso 1 1 calc R . . . .
C31 C 0.2454(8) 0.7135(7) 0.1122(6) 0.0280(18) Uani 1 1 d . . . . .
H31 H 0.2570 0.7532 0.0630 0.034 Uiso 1 1 calc R . . . .
C32 C 0.2637(8) 0.7565(7) 0.2022(7) 0.0307(19) Uani 1 1 d . . . . .
H32 H 0.2920 0.8314 0.2247 0.037 Uiso 1 1 calc R . . . .
C33 C 0.2337(8) 0.6718(8) 0.2543(7) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.2380 0.6796 0.3176 0.041 Uiso 1 1 calc R . . . .
C28 C 0.8810(7) 0.7402(7) 0.1377(5) 0.0247(16) Uani 1 1 d . . . . .
H28 H 0.8770 0.7124 0.1931 0.030 Uiso 1 1 calc R . . . .
C27 C 0.8724(8) 0.8488(7) 0.1241(6) 0.0262(17) Uani 1 1 d . . . . .
H27 H 0.8607 0.9064 0.1692 0.031 Uiso 1 1 calc R . . . .
C26 C 0.8844(8) 0.8560(7) 0.0319(6) 0.0272(17) Uani 1 1 d . . . . .
H26 H 0.8833 0.9192 0.0043 0.033 Uiso 1 1 calc R . . . .
C25 C 0.8984(8) 0.7517(8) -0.0115(6) 0.0281(17) Uani 1 1 d . . . . .
H25 H 0.9075 0.7325 -0.0738 0.034 Uiso 1 1 calc R . . . .
C29 C 0.8964(8) 0.6821(7) 0.0529(5) 0.0245(16) Uani 1 1 d . . . . .
H29 H 0.9042 0.6074 0.0415 0.029 Uiso 1 1 calc R . . . .
C35 C 1.0156(17) -0.1371(12) 0.3818(9) 0.051(6) Uani 0.5 1 d . U P A -1
H35A H 1.0678 -0.1900 0.4029 0.076 Uiso 0.5 1 calc GR . P A -1
H35B H 1.0656 -0.1064 0.3324 0.076 Uiso 0.5 1 calc GR . P A -1
H35C H 0.9187 -0.1735 0.3613 0.076 Uiso 0.5 1 calc GR . P A -1
C36 C 1.0073(12) -0.0473(10) 0.4570(8) 0.036(3) Uani 0.5 1 d G U P A -1
C37 C 1.1130(12) 0.0467(11) 0.4707(8) 0.033(3) Uani 0.5 1 d G U P A -1
H37 H 1.1921 0.0529 0.4328 0.039 Uiso 0.5 1 calc R . P A -1
C38 C 1.1040(12) 0.1312(10) 0.5390(8) 0.038(3) Uani 0.5 1 d G U P A -1
H38 H 1.1766 0.1943 0.5472 0.045 Uiso 0.5 1 calc R . P A -1
C39 C 0.9885(13) 0.1233(11) 0.5953(8) 0.041(4) Uani 0.5 1 d G U P A -1
H39 H 0.9821 0.1807 0.6417 0.049 Uiso 0.5 1 calc R . P A -1
C40 C 0.8826(12) 0.0301(12) 0.5827(8) 0.042(3) Uani 0.5 1 d G U P A -1
H40 H 0.8038 0.0240 0.6207 0.050 Uiso 0.5 1 calc R . P A -1
C41 C 0.8923(12) -0.0542(11) 0.5142(9) 0.038(4) Uani 0.5 1 d G U P A -1
H41 H 0.8197 -0.1172 0.5063 0.045 Uiso 0.5 1 calc R . P A -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'
Mo Mo -1.6832 0.6857 '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
O2 Sm1 O4 83.4(2) . .
O2 Sm1 C11 86.0(2) . .
O2 Sm1 C12 116.7(2) . .
O2 Sm1 C13 129.7(2) . .
O2 Sm1 C14 103.6(2) . .
O2 Sm1 C15 79.3(2) . .
O2 Sm1 C2 82.2(2) . .
O2 Sm1 C3 83.4(2) . .
O2 Sm1 C4 112.5(2) . .
O2 Sm1 C5 131.0(2) . .
O2 Sm1 C1 109.7(2) . .
O4 Sm1 C11 85.6(2) . .
O4 Sm1 C12 84.9(3) . .
O4 Sm1 C13 112.8(3) . .
O4 Sm1 C14 134.2(2) . .
O4 Sm1 C15 113.4(2) . .
O4 Sm1 C2 87.9(2) . .
O4 Sm1 C3 118.6(2) . .
O4 Sm1 C4 129.5(2) . .
O4 Sm1 C5 103.3(2) . .
O4 Sm1 C1 79.3(2) . .
C11 Sm1 C12 31.1(3) . .
C11 Sm1 C13 50.9(3) . .
C11 Sm1 C14 50.7(2) . .
C11 Sm1 C4 140.3(3) . .
C11 Sm1 C5 142.4(3) . .
C11 Sm1 C1 156.6(3) . .
C12 Sm1 C4 122.3(3) . .
C12 Sm1 C5 112.3(3) . .
C12 Sm1 C1 128.5(3) . .
C13 Sm1 C12 30.6(3) . .
C13 Sm1 C14 31.3(3) . .
C13 Sm1 C4 93.5(3) . .
C13 Sm1 C5 92.9(2) . .
C13 Sm1 C1 119.8(3) . .
C14 Sm1 C12 51.1(3) . .
C14 Sm1 C4 90.1(2) . .
C14 Sm1 C5 105.0(2) . .
C14 Sm1 C1 135.5(2) . .
C15 Sm1 C11 29.8(2) . .
C15 Sm1 C12 50.2(3) . .
C15 Sm1 C13 50.5(3) . .
C15 Sm1 C14 30.5(2) . .
C15 Sm1 C4 116.6(2) . .
C15 Sm1 C5 135.5(2) . .
C15 Sm1 C1 165.8(2) . .
C2 Sm1 C11 167.1(2) . .
C2 Sm1 C12 158.8(3) . .
C2 Sm1 C13 142.0(2) . .
C2 Sm1 C14 137.7(2) . .
C2 Sm1 C15 149.6(2) . .
C2 Sm1 C4 50.6(2) . .
C2 Sm1 C5 50.2(2) . .
C2 Sm1 C1 30.3(2) . .
C3 Sm1 C11 152.0(2) . .
C3 Sm1 C12 151.8(3) . .
C3 Sm1 C13 121.4(3) . .
C3 Sm1 C14 107.2(2) . .
C3 Sm1 C15 122.3(2) . .
C3 Sm1 C2 30.8(2) . .
C3 Sm1 C4 30.9(2) . .
C3 Sm1 C5 50.4(2) . .
C3 Sm1 C1 50.5(2) . .
C4 Sm1 C5 30.1(3) . .
C1 Sm1 C4 50.3(2) . .
C1 Sm1 C5 30.5(2) . .
P1 Mo1 Mo2 47.57(5) . .
P1 Mo1 C28 102.8(2) . .
P1 Mo1 C29 93.7(2) . .
C22 Mo1 Mo2 105.2(2) 2_665 .
C22 Mo1 P1 84.2(2) 2_665 .
C22 Mo1 C21 79.7(3) 2_665 .
C22 Mo1 C28 153.3(3) 2_665 .
C22 Mo1 C27 137.5(3) 2_665 .
C22 Mo1 C26 104.0(3) 2_665 .
C22 Mo1 C25 96.1(3) 2_665 .
C22 Mo1 C29 120.7(3) 2_665 .
C21 Mo1 Mo2 73.1(2) . .
C21 Mo1 P1 110.7(2) . .
C21 Mo1 C28 120.1(3) . .
C21 Mo1 C27 92.9(3) . .
C21 Mo1 C26 98.3(3) . .
C21 Mo1 C25 131.6(3) . .
C21 Mo1 C29 150.4(3) . .
C28 Mo1 Mo2 98.15(19) . .
C27 Mo1 Mo2 112.6(2) . .
C27 Mo1 P1 136.3(2) . .
C27 Mo1 C28 34.8(3) . .
C27 Mo1 C29 57.5(3) . .
C26 Mo1 Mo2 147.4(2) . .
C26 Mo1 P1 150.9(2) . .
C26 Mo1 C28 58.2(3) . .
C26 Mo1 C27 35.2(3) . .
C26 Mo1 C25 35.4(3) . .
C26 Mo1 C29 57.9(3) . .
C25 Mo1 Mo2 150.7(2) . .
C25 Mo1 P1 116.9(2) . .
C25 Mo1 C28 57.6(3) . .
C25 Mo1 C27 58.3(3) . .
C25 Mo1 C29 34.4(3) . .
C29 Mo1 Mo2 116.3(2) . .
C29 Mo1 C28 34.2(3) . .
P1 Mo2 Mo1 47.57(5) . .
P1 Mo2 C31 101.8(2) . .
P1 Mo2 C32 134.7(3) . .
C24 Mo2 Mo1 111.6(2) . .
C24 Mo2 P1 87.7(2) . .
C24 Mo2 C23 83.9(3) . .
C24 Mo2 C34 93.4(3) . .
C24 Mo2 C30 119.2(3) . .
C24 Mo2 C31 151.4(3) . .
C24 Mo2 C32 134.9(3) . .
C24 Mo2 C33 101.6(3) . .
C23 Mo2 Mo1 70.9(2) . .
C23 Mo2 P1 108.4(2) . .
C23 Mo2 C34 135.7(3) . .
C23 Mo2 C30 150.4(3) . .
C23 Mo2 C31 117.3(3) . .
C23 Mo2 C32 93.4(3) . .
C23 Mo2 C33 101.5(3) . .
C34 Mo2 Mo1 146.8(2) . .
C34 Mo2 P1 115.6(2) . .
C34 Mo2 C30 34.9(3) . .
C34 Mo2 C31 58.1(3) . .
C34 Mo2 C32 58.3(3) . .
C30 Mo2 Mo1 111.9(2) . .
C30 Mo2 P1 91.8(2) . .
C30 Mo2 C31 34.9(3) . .
C30 Mo2 C32 57.4(3) . .
C31 Mo2 Mo1 94.19(19) . .
C32 Mo2 Mo1 109.9(2) . .
C32 Mo2 C31 33.8(3) . .
C33 Mo2 Mo1 144.6(3) . .
C33 Mo2 P1 149.4(2) . .
C33 Mo2 C34 35.7(3) . .
C33 Mo2 C30 58.2(3) . .
C33 Mo2 C31 57.6(3) . .
C33 Mo2 C32 34.8(3) . .
Mo2 P1 Mo1 84.86(6) . .
P1 P1 Mo1 132.88(13) 2_665 .
P1 P1 Mo2 132.71(12) 2_665 .
C22 O2 Sm1 167.8(6) . .
C24 O4 Sm1 145.4(5) . .
C12 C11 Sm1 74.9(4) . .
C12 C11 C16 124.7(8) . .
C15 C11 Sm1 75.0(4) . .
C15 C11 C12 107.8(8) . .
C15 C11 C16 127.5(8) . .
C16 C11 Sm1 117.4(5) . .
C11 C12 Sm1 74.0(4) . .
C11 C12 C17 126.6(9) . .
C13 C12 Sm1 74.5(4) . .
C13 C12 C11 107.4(8) . .
C13 C12 C17 125.7(9) . .
C17 C12 Sm1 122.2(6) . .
C12 C13 Sm1 75.0(5) . .
C12 C13 C14 108.0(8) . .
C12 C13 C18 126.3(10) . .
C14 C13 Sm1 74.5(4) . .
C14 C13 C18 125.0(9) . .
C18 C13 Sm1 124.3(5) . .
C13 C14 Sm1 74.2(4) . .
C13 C14 C19 126.8(8) . .
C15 C14 Sm1 74.3(4) . .
C15 C14 C13 106.0(7) . .
C15 C14 C19 126.6(8) . .
C19 C14 Sm1 123.0(6) . .
C11 C15 Sm1 75.2(4) . .
C11 C15 C14 110.7(7) . .
C11 C15 C20 124.6(8) . .
C14 C15 Sm1 75.1(4) . .
C14 C15 C20 124.5(7) . .
C20 C15 Sm1 120.7(5) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C3 C2 Sm1 74.5(4) . .
C3 C2 C7 125.5(7) . .
C1 C2 Sm1 75.7(4) . .
C1 C2 C3 108.5(6) . .
C1 C2 C7 126.0(7) . .
C7 C2 Sm1 116.3(4) . .
C2 C3 Sm1 74.6(4) . .
C2 C3 C4 107.5(7) . .
C2 C3 C8 128.2(7) . .
C4 C3 Sm1 76.2(4) . .
C4 C3 C8 124.2(7) . .
C8 C3 Sm1 117.2(5) . .
C3 C4 Sm1 72.9(4) . .
C3 C4 C9 124.8(8) . .
C5 C4 Sm1 75.3(4) . .
C5 C4 C3 107.7(7) . .
C5 C4 C9 126.5(8) . .
C9 C4 Sm1 126.7(5) . .
C4 C5 Sm1 74.6(4) . .
C4 C5 C1 108.1(7) . .
C4 C5 C10 127.3(8) . .
C1 C5 Sm1 73.7(4) . .
C1 C5 C10 124.0(8) . .
C10 C5 Sm1 124.1(5) . .
C2 C1 Sm1 74.0(4) . .
C2 C1 C5 108.1(7) . .
C2 C1 C6 125.4(7) . .
C5 C1 Sm1 75.8(4) . .
C5 C1 C6 126.4(7) . .
C6 C1 Sm1 119.4(5) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O4 C24 Mo2 175.8(6) . .
O2 C22 Mo1 178.2(7) . 2_665
O3 C23 Mo2 174.4(6) . .
O1 C21 Mo1 173.0(7) . .
Mo2 C34 H34 120.3 . .
C30 C34 Mo2 73.3(4) . .
C30 C34 H34 126.6 . .
C30 C34 C33 106.7(8) . .
C33 C34 Mo2 71.7(4) . .
C33 C34 H34 126.6 . .
Mo2 C30 H30 119.6 . .
C34 C30 Mo2 71.9(4) . .
C34 C30 H30 125.5 . .
C34 C30 C31 109.0(7) . .
C31 C30 Mo2 74.8(4) . .
C31 C30 H30 125.5 . .
Mo2 C31 H31 123.5 . .
C30 C31 Mo2 70.3(4) . .
C30 C31 H31 126.6 . .
C32 C31 Mo2 71.3(5) . .
C32 C31 C30 106.9(7) . .
C32 C31 H31 126.6 . .
Mo2 C32 H32 120.6 . .
C31 C32 Mo2 74.9(5) . .
C31 C32 H32 125.3 . .
C31 C32 C33 109.4(8) . .
C33 C32 Mo2 70.9(5) . .
C33 C32 H32 125.3 . .
Mo2 C33 H33 119.0 . .
C34 C33 Mo2 72.6(4) . .
C34 C33 H33 126.0 . .
C32 C33 Mo2 74.3(5) . .
C32 C33 C34 108.0(8) . .
C32 C33 H33 126.0 . .
Mo1 C28 H28 122.8 . .
C27 C28 Mo1 70.4(4) . .
C27 C28 H28 126.6 . .
C29 C28 Mo1 71.8(4) . .
C29 C28 H28 126.6 . .
C29 C28 C27 106.7(7) . .
Mo1 C27 H27 120.0 . .
C28 C27 Mo1 74.8(4) . .
C28 C27 H27 125.8 . .
C26 C27 Mo1 71.2(4) . .
C26 C27 C28 108.4(7) . .
C26 C27 H27 125.8 . .
Mo1 C26 H26 119.3 . .
C27 C26 Mo1 73.6(4) . .
C27 C26 H26 126.3 . .
C27 C26 C25 107.4(8) . .
C25 C26 Mo1 72.7(4) . .
C25 C26 H26 126.3 . .
Mo1 C25 H25 119.3 . .
C26 C25 Mo1 71.9(4) . .
C26 C25 H25 125.9 . .
C29 C25 Mo1 74.8(4) . .
C29 C25 C26 108.3(8) . .
C29 C25 H25 125.9 . .
Mo1 C29 H29 121.5 . .
C28 C29 Mo1 73.9(4) . .
C28 C29 H29 125.4 . .
C25 C29 Mo1 70.9(4) . .
C25 C29 C28 109.2(8) . .
C25 C29 H29 125.4 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
C37 C36 C35 120.9 . .
C37 C36 C41 118.1 . .
C41 C36 C35 121.0 . .
C36 C37 H37 119.4 . .
C38 C37 C36 121.1 . .
C38 C37 H37 119.4 . .
C37 C38 H38 119.9 . .
C37 C38 C39 120.1 . .
C39 C38 H38 119.9 . .
C38 C39 H39 120.3 . .
C40 C39 C38 119.4 . .
C40 C39 H39 120.3 . .
C39 C40 H40 119.9 . .
C41 C40 C39 120.2 . .
C41 C40 H40 119.9 . .
C36 C41 H41 119.5 . .
C40 C41 C36 121.1 . .
C40 C41 H41 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.359(5) .
Sm1 O4 2.389(5) .
Sm1 C11 2.679(7) .
Sm1 C12 2.691(7) .
Sm1 C13 2.685(8) .
Sm1 C14 2.688(8) .
Sm1 C15 2.678(7) .
Sm1 C2 2.673(6) .
Sm1 C3 2.672(7) .
Sm1 C4 2.714(7) .
Sm1 C5 2.723(7) .
Sm1 C1 2.695(6) .
Mo1 Mo2 3.1935(8) .
Mo1 P1 2.3668(19) .
Mo1 C22 1.881(8) 2_665
Mo1 C21 1.976(8) .
Mo1 C28 2.412(7) .
Mo1 C27 2.355(8) .
Mo1 C26 2.325(7) .
Mo1 C25 2.336(8) .
Mo1 C29 2.386(7) .
Mo2 P1 2.3667(19) .
Mo2 C24 1.902(8) .
Mo2 C23 1.985(8) .
Mo2 C34 2.336(7) .
Mo2 C30 2.355(7) .
Mo2 C31 2.414(8) .
Mo2 C32 2.369(8) .
Mo2 C33 2.324(8) .
P1 P1 2.029(4) 2_665
O2 C22 1.204(10) .
O4 C24 1.181(10) .
O1 C21 1.147(10) .
O3 C23 1.145(10) .
C11 C12 1.440(13) .
C11 C15 1.377(12) .
C11 C16 1.506(12) .
C12 C13 1.417(14) .
C12 C17 1.465(14) .
C13 C14 1.448(13) .
C13 C18 1.496(13) .
C14 C15 1.413(11) .
C14 C19 1.499(13) .
C15 C20 1.530(12) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C2 C3 1.421(10) .
C2 C1 1.401(11) .
C2 C7 1.515(9) .
C3 C4 1.434(11) .
C3 C8 1.512(12) .
C4 C5 1.411(13) .
C4 C9 1.499(11) .
C5 C1 1.427(11) .
C5 C10 1.494(12) .
C1 C6 1.519(11) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C22 Mo1 1.881(8) 2_665
C34 H34 0.9500 .
C34 C30 1.406(12) .
C34 C33 1.428(13) .
C30 H30 0.9500 .
C30 C31 1.431(12) .
C31 H31 0.9500 .
C31 C32 1.392(14) .
C32 H32 0.9500 .
C32 C33 1.405(14) .
C33 H33 0.9500 .
C28 H28 0.9500 .
C28 C27 1.429(12) .
C28 C29 1.413(12) .
C27 H27 0.9500 .
C27 C26 1.416(13) .
C26 H26 0.9500 .
C26 C25 1.418(13) .
C25 H25 0.9500 .
C25 C29 1.396(12) .
C29 H29 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 C36 1.5069 .
C36 C37 1.4024 .
C36 C41 1.4024 .
C37 H37 0.9500 .
C37 C38 1.3965 .
C38 H38 0.9500 .
C38 C39 1.3967 .
C39 H39 0.9500 .
C39 C40 1.3965 .
C40 H40 0.9500 .
C40 C41 1.3961 .
C41 H41 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Sm1 C11 C12 C13 -67.5(5)
Sm1 C11 C12 C17 118.5(8)
Sm1 C11 C15 C14 67.4(5)
Sm1 C11 C15 C20 -117.4(7)
Sm1 C12 C13 C14 -67.8(5)
Sm1 C12 C13 C18 121.8(8)
Sm1 C13 C14 C15 -68.1(5)
Sm1 C13 C14 C19 119.8(8)
Sm1 C14 C15 C11 -67.4(5)
Sm1 C14 C15 C20 117.3(7)
Sm1 C2 C3 C4 -69.7(5)
Sm1 C2 C3 C8 112.8(7)
Sm1 C2 C1 C5 68.8(5)
Sm1 C2 C1 C6 -115.0(7)
Sm1 C3 C4 C5 -67.9(5)
Sm1 C3 C4 C9 123.2(7)
Sm1 C4 C5 C1 -66.6(5)
Sm1 C4 C5 C10 121.4(8)
Sm1 C5 C1 C2 -67.5(5)
Sm1 C5 C1 C6 116.3(7)
Mo1 C28 C27 C26 -63.8(5)
Mo1 C28 C29 C25 62.5(5)
Mo1 C27 C26 C25 -65.3(5)
Mo1 C26 C25 C29 -66.4(5)
Mo1 C25 C29 C28 -64.4(5)
Mo2 C34 C30 C31 -66.2(5)
Mo2 C34 C33 C32 66.4(5)
Mo2 C30 C31 C32 -62.3(5)
Mo2 C31 C32 C33 -62.9(6)
Mo2 C32 C33 C34 -65.3(5)
C11 C12 C13 Sm1 67.2(5)
C11 C12 C13 C14 -0.5(8)
C11 C12 C13 C18 -170.9(8)
C12 C11 C15 Sm1 -68.3(5)
C12 C11 C15 C14 -0.9(8)
C12 C11 C15 C20 174.3(7)
C12 C13 C14 Sm1 68.1(5)
C12 C13 C14 C15 0.0(8)
C12 C13 C14 C19 -172.2(8)
C13 C14 C15 Sm1 68.0(5)
C13 C14 C15 C11 0.6(8)
C13 C14 C15 C20 -174.6(7)
C15 C11 C12 Sm1 68.4(5)
C15 C11 C12 C13 0.9(8)
C15 C11 C12 C17 -173.0(8)
C16 C11 C12 Sm1 -113.1(7)
C16 C11 C12 C13 179.4(7)
C16 C11 C12 C17 5.4(13)
C16 C11 C15 Sm1 113.3(8)
C16 C11 C15 C14 -179.3(7)
C16 C11 C15 C20 -4.1(12)
C17 C12 C13 Sm1 -118.8(8)
C17 C12 C13 C14 173.5(8)
C17 C12 C13 C18 3.1(13)
C18 C13 C14 Sm1 -121.4(8)
C18 C13 C14 C15 170.5(7)
C18 C13 C14 C19 -1.6(13)
C19 C14 C15 Sm1 -119.8(8)
C19 C14 C15 C11 172.8(8)
C19 C14 C15 C20 -2.5(12)
C2 C3 C4 Sm1 68.7(5)
C2 C3 C4 C5 0.8(8)
C2 C3 C4 C9 -168.1(7)
C3 C2 C1 Sm1 -67.9(5)
C3 C2 C1 C5 0.8(8)
C3 C2 C1 C6 177.1(6)
C3 C4 C5 Sm1 66.3(5)
C3 C4 C5 C1 -0.3(8)
C3 C4 C5 C10 -172.3(7)
C4 C5 C1 Sm1 67.2(5)
C4 C5 C1 C2 -0.3(8)
C4 C5 C1 C6 -176.5(7)
C1 C2 C3 Sm1 68.8(5)
C1 C2 C3 C4 -1.0(8)
C1 C2 C3 C8 -178.5(7)
C7 C2 C3 Sm1 -111.6(7)
C7 C2 C3 C4 178.7(6)
C7 C2 C3 C8 1.2(12)
C7 C2 C1 Sm1 112.4(7)
C7 C2 C1 C5 -178.9(6)
C7 C2 C1 C6 -2.6(11)
C8 C3 C4 Sm1 -113.7(7)
C8 C3 C4 C5 178.4(7)
C8 C3 C4 C9 9.5(12)
C9 C4 C5 Sm1 -125.1(8)
C9 C4 C5 C1 168.3(7)
C9 C4 C5 C10 -3.7(13)
C10 C5 C1 Sm1 -120.4(8)
C10 C5 C1 C2 172.0(7)
C10 C5 C1 C6 -4.2(12)
C34 C30 C31 Mo2 64.2(5)
C34 C30 C31 C32 1.9(8)
C30 C34 C33 Mo2 -65.4(5)
C30 C34 C33 C32 1.0(9)
C30 C31 C32 Mo2 61.7(5)
C30 C31 C32 C33 -1.3(8)
C31 C32 C33 Mo2 65.5(6)
C31 C32 C33 C34 0.2(9)
C33 C34 C30 Mo2 64.4(5)
C33 C34 C30 C31 -1.8(8)
C28 C27 C26 Mo1 66.1(5)
C28 C27 C26 C25 0.8(8)
C27 C28 C29 Mo1 -62.2(5)
C27 C28 C29 C25 0.4(8)
C27 C26 C25 Mo1 65.9(5)
C27 C26 C25 C29 -0.5(8)
C26 C25 C29 Mo1 64.6(5)
C26 C25 C29 C28 0.1(8)
C29 C28 C27 Mo1 63.1(5)
C29 C28 C27 C26 -0.7(8)
C35 C36 C37 C38 178.5
C35 C36 C41 C40 -178.5
C36 C37 C38 C39 0.1
C37 C36 C41 C40 0.3
C37 C38 C39 C40 0.1
C38 C39 C40 C41 -0.1
C39 C40 C41 C36 -0.1
C41 C36 C37 C38 -0.3
