data_5-Sm
_audit_creation_date               2025-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C30 H37 Mo12 N6 O55 P9 Sm2, 8(H2 O), 6(H1.333 O0.5), 4(C5 H6 N)'
_chemical_formula_sum              'C50 H85 Mo12 N10 O66 P9 Sm2'
_chemical_formula_weight           3612.98
_chemical_melting_point            ?
_chemical_oxdiff_formula           Sm2Mo12O66P9H43C50N10
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'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sm' 'Sm' -0.1638 3.4418
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'hexagonal'
_space_group_IT_number             176
_space_group_name_H-M_alt          'P 63/m'
_space_group_name_Hall             '-P 6c'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x-y, x, z+1/2'
 '-y, x-y, z'
 '-x, -y, z+1/2'
 '-x+y, -x, z'
 'y, -x+y, z+1/2'
 '-x, -y, -z'
 '-x+y, -x, -z-1/2'
 'y, -x+y, -z'
 'x, y, -z-1/2'
 'x-y, x, -z'
 '-y, x-y, -z-1/2'

_cell_length_a                     15.7021(2)
_cell_length_b                     15.7021(2)
_cell_length_c                     32.3813(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       6914.2(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      37133
_cell_measurement_temperature      99.99(10)
_cell_measurement_theta_max        32.4200
_cell_measurement_theta_min        1.9760
_shelx_estimated_absorpt_T_max     0.960
_shelx_estimated_absorpt_T_min     0.820
_exptl_absorpt_coefficient_mu      2.067
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.53884
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear brownish red'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     brownish
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.735
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         hexagonal
_exptl_crystal_F_000               3492
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0726
_diffrn_reflns_av_unetI/netI       0.0436
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         40
_diffrn_reflns_limit_l_min         -40
_diffrn_reflns_number              24293
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.366
_diffrn_reflns_theta_min           1.956
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.99(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -47.00  41.00   0.50    7.10    --  -17.33  78.00 -92.00  176
  2  ω    -95.00 -43.00   0.50    7.10    --  -17.33-178.00 -60.00  104
  3  ω    -40.00  57.00   0.50    7.10    --  -17.33  57.00  60.00  194
  4  ω    -95.00 -43.00   0.50    7.10    --  -17.33-178.00-150.00  104
  5  ω    -91.00  12.00   0.50    7.10    --  -17.33 -77.00 120.00  206
  6  ω    -91.00   6.00   0.50    7.10    --  -17.33 -57.00 -60.00  194
  7  ω     44.00  73.00   0.50    7.10    --   18.42-178.00-120.00   58
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0088682000
_diffrn_orient_matrix_UB_12        -0.0323405000
_diffrn_orient_matrix_UB_13        -0.0168151000
_diffrn_orient_matrix_UB_21        -0.0357524000
_diffrn_orient_matrix_UB_22        0.0107711000
_diffrn_orient_matrix_UB_23        -0.0078712000
_diffrn_orient_matrix_UB_31        0.0369159000
_diffrn_orient_matrix_UB_32        0.0394626000
_diffrn_orient_matrix_UB_33        -0.0116307000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4080
_reflns_number_total               4769
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.865
_refine_diff_density_min           -1.771
_refine_diff_density_rms           0.301
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.168
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       387
_refine_ls_number_reflns           4769
_refine_ls_number_restraints       498
_refine_ls_R_factor_all            0.1026
_refine_ls_R_factor_gt             0.0831
_refine_ls_restrained_S_all        1.118
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0948P)²+159.9431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2058
_refine_ls_wR_factor_ref           0.2244
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.58784
 0.41216
2. Restrained distances
 N3-C11 = N3-C15
 1.33 with sigma of 0.02
 N4-C16 = N4-C20
 1.33 with sigma of 0.02
 N1-C5 = N1-C1
 1.33 with sigma of 0.02
 C5-C4 = C2-C1
 1.38 with sigma of 0.02
 C16-C17 = C19-C20
 1.38 with sigma of 0.02
 C11-C12 = C14-C15
 1.38 with sigma of 0.02
 N2-C6 = N2-C10
 1.33 with sigma of 0.02
 C4-C3 = C3-C2
 1.37 with sigma of 0.02
 C12-C13 = C13-C14
 1.37 with sigma of 0.02
 C17-C18 = C18-C19
 1.37 with sigma of 0.02
 C6-C7 = C9-C10
 1.38 with sigma of 0.02
 C7-C8 = C8-C9
 1.37 with sigma of 0.02
 Mo1_$9-O1_$8
 1.967 with sigma of 0.01
 Mo1-O1
 1.98 with sigma of 0.01
 O1_$9-O1_$8
 3 with sigma of 0.01
 N3-C12
 2.4 with sigma of 0.04
 N4-C17
 2.4 with sigma of 0.04
 N1-C4
 2.4 with sigma of 0.04
 N4-C19
 2.39 with sigma of 0.04
 N3-C14
 2.39 with sigma of 0.04
 N1-C2
 2.39 with sigma of 0.04
 N2-C9
 2.39 with sigma of 0.04
 N2-C7
 2.4 with sigma of 0.04
 C16-C18
 2.36 with sigma of 0.04
 C11-C13
 2.36 with sigma of 0.04
 C5-C3
 2.36 with sigma of 0.04
 C17-C19
 2.35 with sigma of 0.04
 C4-C2
 2.35 with sigma of 0.04
 C12-C14
 2.35 with sigma of 0.04
 C3-C1
 2.37 with sigma of 0.04
 C13-C15
 2.37 with sigma of 0.04
 C18-C20
 2.37 with sigma of 0.04
 C7-C9
 2.35 with sigma of 0.04
 C8-C10
 2.37 with sigma of 0.04
 C6-C8
 2.36 with sigma of 0.04
 Mo1_$1-Mo1
 2.598 with sigma of 0.04
3. Restrained planarity
 N2, C6, C7, C8, C9, C10
 with sigma of 0.1
 N2_$2, C6_$2, C7_$2, C8_$2, C9_$2, C10_$2
 with sigma of 0.06
 N3, C11, C12, C13, C14, C15
 with sigma of 0.1
 N4, C16, C17, C18, C19, C20
 with sigma of 0.1
 N1, C1, C2, C3, C4, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
P1 \\sim O9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
N4 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N3 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
P2 \\sim P3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O2) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O10) \\sim
Ueq, Uanis(P2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O13) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
5. Rigid body (RIGU) restrains
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(P3)=Sof(H3)=0.5*(1-FVAR(2))
 Sof(P2)=Sof(H2)=0.5*FVAR(2)
 Fixed Sof: H1(0.6667) O9(0.3333) O12(0.5) H12A(0.5) H12B(0.5) O13(0.3333)
 H13A(0.3333) H13B(0.3333) O14(0.5) H14A(0.5) H14B(0.5) O15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.3333) N2(0.3333) H2B(0.3333) C6(0.3333) H6(0.3333) C7(0.3333)
 H7(0.3333) C8(0.3333) H8(0.3333) C9(0.3333) H9(0.3333) C10(0.3333) H10(0.3333)
 N3(0.25) H3B(0.25) C11(0.25) H11(0.25) C12(0.25) H12(0.25) C13(0.25) H13(0.25)
 C14(0.25) H14(0.25) C15(0.25) H15(0.25) N4(0.0833) H4A(0.0833) C16(0.0833)
 H16(0.0833) C17(0.0833) H17(0.0833) C18(0.0833) H18(0.0833) C19(0.0833)
 H19(0.0833) C20(0.0833) H20(0.0833)
7.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B),
 O15(H15A,H15B,H15C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4), C5(H5), N2(H2B), C6(H6), C7(H7), C8(H8),
 C9(H9), C10(H10), N3(H3B), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 N4(H4A), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.666667 0.333333 0.69224(3) 0.0268(3) Uani 1 3 d S T P B .
 Mo1 Mo 0.65557(10) 0.23562(10) 0.56804(3) 0.0249(3) Uani 1 1 d D . . . .
 Mo2 Mo 0.94343(10) 0.45050(11) 0.64910(3) 0.0302(3) Uani 1 1 d . . . . .
 P1 P 0.7577(3) 0.2105(3) 0.65045(10) 0.0294(9) Uani 1 1 d . U . . .
 H1 H 0.809271 0.165394 0.664236 0.035 Uiso 0.6667 1 d R U P A 1
 P2 P 0.5588(12) 0.1025(7) 0.750000 0.022(4) Uani 0.51(3) 2 d S TU P B 1
 H2 H 0.640823 0.090691 0.750000 0.026 Uiso 0.51(3) 2 d R U P B 1
 P3 P 0.5053(12) 0.1100(8) 0.750000 0.022(4) Uani 0.49(3) 2 d S TU P B 2
 H3 H 0.421362 0.118634 0.750000 0.027 Uiso 0.49(3) 2 d R U P B 2
 O1 O 0.5517(4) 0.2320(4) 0.5327(2) 0.026(2) Uani 1 1 d D . . C 1
 O2 O 0.7516(8) 0.2049(8) 0.6032(3) 0.031(2) Uani 1 1 d . U . . .
 O3 O 0.666667 0.333333 0.6125(4) 0.022(3) Uani 1 3 d S T P B .
 O4 O 0.8812(6) 0.4338(8) 0.6002(3) 0.0231(19) Uani 1 1 d . . . . .
 O5 O 1.0337(10) 0.5680(12) 0.6456(4) 0.060(4) Uani 1 1 d . U . . .
 O6 O 0.9989(11) 0.3811(12) 0.6428(3) 0.055(4) Uani 1 1 d . . . . .
 O7 O 0.8075(9) 0.3162(8) 0.6677(3) 0.035(3) Uani 1 1 d . U . . .
 O8 O 0.6580(9) 0.1652(8) 0.6703(3) 0.033(2) Uani 1 1 d . U . . .
 O9 O 0.799(3) 0.156(3) 0.6585(12) 0.058(9) Uani 0.3333 1 d . U P D 2
 O10 O 0.9532(8) 0.4500(9) 0.7120(3) 0.035(2) Uani 1 1 d . U . . .
 O11 O 0.5936(11) 0.2113(11) 0.750000 0.026(3) Uani 1 2 d S T P . .
 N1 N 0.6456(8) 0.1241(8) 0.5242(3) 0.028(3) Uani 1 1 d D U . . .
 C1 C 0.6179(10) 0.0317(10) 0.5356(4) 0.034(3) Uani 1 1 d D U . . .
 H1A H 0.606877 0.014649 0.564015 0.041 Uiso 1 1 calc R U . . .
 C2 C 0.6052(11) -0.0392(11) 0.5073(4) 0.036(3) Uani 1 1 d D U . . .
 H2A H 0.587265 -0.103518 0.516417 0.044 Uiso 1 1 calc R U . . .
 C3 C 0.6183(13) -0.0171(11) 0.4659(4) 0.038(3) Uani 1 1 d D U . . .
 H3A H 0.605669 -0.066496 0.445950 0.045 Uiso 1 1 calc R U . . .
 C4 C 0.6498(11) 0.0768(10) 0.4542(4) 0.033(3) Uani 1 1 d D U . . .
 H4 H 0.664418 0.095462 0.426079 0.040 Uiso 1 1 calc R U . . .
 C5 C 0.6606(12) 0.1454(11) 0.4835(4) 0.033(3) Uani 1 1 d D U . . .
 H5 H 0.679348 0.210157 0.474716 0.039 Uiso 1 1 calc R U . . .
 O12 O 0.8415(18) 0.0953(19) 0.5771(10) 0.055(8) Uani 0.5 1 d . . P . .
 H12A H 0.804321 0.117840 0.586089 0.082 Uiso 0.5 1 d R U P . .
 H12B H 0.804481 0.031690 0.578619 0.082 Uiso 0.5 1 d R U P . .
 O13 O 1.006(4) 0.206(4) 0.6302(17) 0.080(16) Uani 0.3333 1 d . U P . .
 H13A H 0.970663 0.143817 0.624390 0.120 Uiso 0.3333 1 d R U P . .
 H13B H 0.972783 0.232096 0.620410 0.120 Uiso 0.3333 1 d R U P . .
 O14 O 0.891(3) 0.092(3) 0.4975(10) 0.077(10) Uani 0.5 1 d . . P . .
 H14A H 0.874520 0.093030 0.523048 0.115 Uiso 0.5 1 d R U P . .
 H14B H 0.954970 0.126320 0.497499 0.115 Uiso 0.5 1 d R U P . .
 O15 O 0.721(2) -0.1068(19) 0.5820(9) 0.061(8) Uani 0.5 1 d . . P . .
 H15A H 0.750994 -0.121685 0.564590 0.091 Uiso 0.5 1 d R U P . .
 H15B H 0.758044 -0.043164 0.580550 0.091 Uiso 0.5 1 d R U P . .
 H15C H 0.715964 -0.141813 0.604330 0.091 Uiso 0.3333 1 d R U P . .
 N2 N 1.326(4) 0.675(4) 0.5852(9) 0.056(7) Uani 0.3333 1 d D U P E -1
 H2B H 1.340552 0.638660 0.569653 0.067 Uiso 0.3333 1 calc R U P E -1
 C6 C 1.239(3) 0.671(3) 0.5824(12) 0.062(8) Uani 0.3333 1 d D U P E -1
 H6 H 1.198850 0.630740 0.560388 0.075 Uiso 0.3333 1 calc R U P E -1
 C7 C 1.198(3) 0.714(3) 0.6062(12) 0.041(7) Uani 0.3333 1 d D U P E -1
 H7 H 1.136510 0.709981 0.600683 0.049 Uiso 0.3333 1 calc R U P E -1
 C8 C 1.259(3) 0.764(4) 0.6389(13) 0.060(8) Uani 0.3333 1 d D U P E -1
 H8 H 1.236378 0.791086 0.659690 0.072 Uiso 0.3333 1 calc R U P E -1
 C9 C 1.350(3) 0.775(4) 0.6417(14) 0.063(8) Uani 0.3333 1 d D U P E -1
 H9 H 1.390182 0.809907 0.664697 0.076 Uiso 0.3333 1 calc R U P E -1
 C10 C 1.389(3) 0.738(4) 0.6129(14) 0.065(9) Uani 0.3333 1 d D U P E -1
 H10 H 1.456337 0.756574 0.612869 0.078 Uiso 0.3333 1 calc R U P E -1
 N3 N 0.590(5) -0.198(5) 0.7876(18) 0.089(16) Uani 0.25 1 d D U P F -1
 H3B H 0.623726 -0.177622 0.810702 0.106 Uiso 0.25 1 calc R U P F -1
 C11 C 0.553(6) -0.147(5) 0.770(2) 0.088(16) Uani 0.25 1 d D U P F -1
 H11 H 0.563846 -0.088326 0.782545 0.106 Uiso 0.25 1 calc R U P F -1
 C12 C 0.499(6) -0.175(5) 0.734(2) 0.077(15) Uani 0.25 1 d D U P F -1
 H12 H 0.471786 -0.137682 0.722709 0.093 Uiso 0.25 1 calc R U P F -1
 C13 C 0.486(6) -0.257(5) 0.7136(18) 0.077(15) Uani 0.25 1 d D U P F -1
 H13 H 0.455836 -0.275334 0.687247 0.092 Uiso 0.25 1 calc R U P F -1
 C14 C 0.519(7) -0.313(5) 0.733(2) 0.071(15) Uani 0.25 1 d D U P F -1
 H14 H 0.504484 -0.374800 0.721457 0.085 Uiso 0.25 1 calc R U P F -1
 C15 C 0.573(7) -0.280(6) 0.769(2) 0.084(16) Uani 0.25 1 d D U P F -1
 H15 H 0.599126 -0.316900 0.780562 0.101 Uiso 0.25 1 calc R U P F -1
 N4 N 0.986(7) 0.214(6) 0.697(2) 0.019(13) Uani 0.0833 1 d D U P G -1
 H4A H 1.009743 0.229627 0.671521 0.022 Uiso 0.0833 1 calc R U P G -1
 C16 C 0.956(7) 0.126(6) 0.713(3) 0.020(13) Uani 0.0833 1 d D U P G -1
 H16 H 0.959732 0.078688 0.695988 0.024 Uiso 0.0833 1 calc R U P G -1
 C17 C 0.919(7) 0.098(5) 0.752(3) 0.020(13) Uani 0.0833 1 d D U P G -1
 H17 H 0.899082 0.033906 0.762170 0.024 Uiso 0.0833 1 calc R U P G -1
 C18 C 0.912(8) 0.166(7) 0.777(2) 0.023(14) Uani 0.0833 1 d D U P G -1
 H18 H 0.885561 0.148768 0.803603 0.028 Uiso 0.0833 1 calc R U P G -1
 C19 C 0.944(9) 0.258(6) 0.761(2) 0.022(14) Uani 0.0833 1 d D U P G -1
 H19 H 0.943184 0.307027 0.777738 0.026 Uiso 0.0833 1 calc R U P G -1
 C20 C 0.978(8) 0.278(6) 0.721(2) 0.021(14) Uani 0.0833 1 d D U P G -1
 H20 H 0.997098 0.341653 0.710211 0.026 Uiso 0.0833 1 calc R U P G -1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Sm1 Sm1 3.741(2) 8_667 ?
 Sm1 O3 2.583(15) . ?
 Sm1 O7 2.487(12) . ?
 Sm1 O7 2.487(12) 3_655 ?
 Sm1 O7 2.487(12) 5_665 ?
 Sm1 O8 2.672(11) 5_665 ?
 Sm1 O8 2.672(11) 3_655 ?
 Sm1 O8 2.672(11) . ?
 Sm1 O11 2.507(10) 8_667 ?
 Sm1 O11 2.507(10) . ?
 Sm1 O11 2.507(10) 3_655 ?
 Mo1 Mo1 2.520(2) 3_655 ?
 Mo1 Mo1 2.520(2) 5_665 ?
 Mo1 O1 1.959(7) 3_655 ?
 Mo1 O1 1.970(7) . ?
 Mo1 O2 2.127(11) . ?
 Mo1 O3 2.046(10) . ?
 Mo1 O4 2.024(9) 5_665 ?
 Mo1 N1 2.198(11) . ?
 Mo2 O4 1.809(9) . ?
 Mo2 O5 1.676(16) . ?
 Mo2 O6 1.715(15) . ?
 Mo2 O7 2.206(12) . ?
 Mo2 O8 2.226(12) 3_655 ?
 Mo2 O10 2.043(10) . ?
 P1 H1 1.3895 . ?
 P1 O2 1.533(10) . ?
 P1 O7 1.544(12) . ?
 P1 O8 1.501(12) . ?
 P1 O9 1.33(5) . ?
 P2 H2 1.3906 . ?
 P2 O10 1.542(12) 8_667 ?
 P2 O10 1.542(12) 5_665 ?
 P2 O11 1.511(18) . ?
 P3 H3 1.3902 . ?
 P3 O10 1.545(12) 5_665 ?
 P3 O10 1.545(12) 8_667 ?
 P3 O11 1.500(18) . ?
 N1 C1 1.342(14) . ?
 N1 C5 1.350(13) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.376(15) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.375(14) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.354(15) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.380(14) . ?
 C5 H5 0.9500 . ?
 O12 H12A 0.8696 . ?
 O12 H12B 0.8700 . ?
 O13 H13A 0.8697 . ?
 O13 H13B 0.8701 . ?
 O14 H14A 0.8694 . ?
 O14 H14B 0.8705 . ?
 O15 H15A 0.8391 . ?
 O15 H15B 0.8700 . ?
 O15 H15C 0.8875 . ?
 N2 H2B 0.8800 . ?
 N2 C6 1.32(2) . ?
 N2 C10 1.34(2) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.388(19) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.378(19) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.368(19) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.383(19) . ?
 C10 H10 0.9500 . ?
 N3 H3B 0.8800 . ?
 N3 C11 1.33(2) . ?
 N3 C15 1.33(2) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.378(19) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.369(19) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.363(19) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.381(19) . ?
 C15 H15 0.9500 . ?
 N4 H4A 0.8800 . ?
 N4 C16 1.33(2) . ?
 N4 C20 1.33(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.377(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.367(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.368(19) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.38(2) . ?
 C20 H20 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O3 Sm1 Sm1 180.0 . 8_667 ?
 O3 Sm1 O8 74.6(2) . . ?
 O3 Sm1 O8 74.6(2) . 5_665 ?
 O3 Sm1 O8 74.6(2) . 3_655 ?
 O7 Sm1 Sm1 108.6(2) 5_665 8_667 ?
 O7 Sm1 Sm1 108.6(2) . 8_667 ?
 O7 Sm1 Sm1 108.6(2) 3_655 8_667 ?
 O7 Sm1 O3 71.4(2) . . ?
 O7 Sm1 O3 71.4(2) 3_655 . ?
 O7 Sm1 O3 71.4(2) 5_665 . ?
 O7 Sm1 O7 110.3(2) 5_665 . ?
 O7 Sm1 O7 110.3(2) 5_665 3_655 ?
 O7 Sm1 O7 110.3(2) 3_655 . ?
 O7 Sm1 O8 60.1(3) 5_665 . ?
 O7 Sm1 O8 54.3(4) 5_665 5_665 ?
 O7 Sm1 O8 54.3(4) 3_655 3_655 ?
 O7 Sm1 O8 60.1(4) . 3_655 ?
 O7 Sm1 O8 145.8(3) 5_665 3_655 ?
 O7 Sm1 O8 60.1(3) 3_655 5_665 ?
 O7 Sm1 O8 145.8(3) 3_655 . ?
 O7 Sm1 O8 145.8(3) . 5_665 ?
 O7 Sm1 O8 54.3(4) . . ?
 O7 Sm1 O11 141.3(4) 5_665 3_655 ?
 O7 Sm1 O11 141.3(4) . 8_667 ?
 O7 Sm1 O11 104.3(4) 5_665 8_667 ?
 O7 Sm1 O11 104.3(4) . . ?
 O7 Sm1 O11 141.3(4) 3_655 . ?
 O7 Sm1 O11 71.8(4) 5_665 . ?
 O7 Sm1 O11 71.8(3) 3_655 8_667 ?
 O7 Sm1 O11 104.3(4) 3_655 3_655 ?
 O7 Sm1 O11 71.8(4) . 3_655 ?
 O8 Sm1 Sm1 105.4(2) . 8_667 ?
 O8 Sm1 Sm1 105.4(2) 5_665 8_667 ?
 O8 Sm1 Sm1 105.4(2) 3_655 8_667 ?
 O8 Sm1 O8 113.19(18) . 3_655 ?
 O8 Sm1 O8 113.19(18) . 5_665 ?
 O8 Sm1 O8 113.19(18) 3_655 5_665 ?
 O11 Sm1 Sm1 41.8(2) 8_667 8_667 ?
 O11 Sm1 Sm1 41.8(2) 3_655 8_667 ?
 O11 Sm1 Sm1 41.8(2) . 8_667 ?
 O11 Sm1 O3 138.2(2) . . ?
 O11 Sm1 O3 138.2(2) 3_655 . ?
 O11 Sm1 O3 138.2(2) 8_667 . ?
 O11 Sm1 O8 98.9(4) 3_655 . ?
 O11 Sm1 O8 70.5(4) 3_655 3_655 ?
 O11 Sm1 O8 70.5(4) 8_667 5_665 ?
 O11 Sm1 O8 70.5(4) . . ?
 O11 Sm1 O8 140.8(4) . 3_655 ?
 O11 Sm1 O8 98.9(4) 8_667 3_655 ?
 O11 Sm1 O8 98.9(4) . 5_665 ?
 O11 Sm1 O8 140.8(4) 8_667 . ?
 O11 Sm1 O8 140.8(4) 3_655 5_665 ?
 O11 Sm1 O11 70.4(4) 3_655 . ?
 O11 Sm1 O11 70.4(4) 8_667 . ?
 O11 Sm1 O11 70.4(4) 3_655 8_667 ?
 Mo1 Mo1 Mo1 60.0 5_665 3_655 ?
 O1 Mo1 Mo1 96.26(18) . 3_655 ?
 O1 Mo1 Mo1 96.57(18) 3_655 5_665 ?
 O1 Mo1 Mo1 50.3(2) 3_655 3_655 ?
 O1 Mo1 Mo1 49.9(2) . 5_665 ?
 O1 Mo1 O1 97.7(4) 3_655 . ?
 O1 Mo1 O2 167.0(3) . . ?
 O1 Mo1 O2 87.9(3) 3_655 . ?
 O1 Mo1 O3 101.3(3) 3_655 . ?
 O1 Mo1 O3 100.9(3) . . ?
 O1 Mo1 O4 162.4(3) 3_655 5_665 ?
 O1 Mo1 O4 89.9(4) . 5_665 ?
 O1 Mo1 N1 80.8(4) 3_655 . ?
 O1 Mo1 N1 82.7(4) . . ?
 O2 Mo1 Mo1 141.3(3) . 5_665 ?
 O2 Mo1 Mo1 96.3(3) . 3_655 ?
 O2 Mo1 N1 86.7(4) . . ?
 O3 Mo1 Mo1 52.0(2) . 5_665 ?
 O3 Mo1 Mo1 52.0(2) . 3_655 ?
 O3 Mo1 O2 89.4(3) . . ?
 O3 Mo1 N1 175.5(4) . . ?
 O4 Mo1 Mo1 144.7(2) 5_665 3_655 ?
 O4 Mo1 Mo1 100.4(3) 5_665 5_665 ?
 O4 Mo1 O2 81.7(4) 5_665 . ?
 O4 Mo1 O3 92.8(3) 5_665 . ?
 O4 Mo1 N1 84.5(4) 5_665 . ?
 N1 Mo1 Mo1 132.0(3) . 5_665 ?
 N1 Mo1 Mo1 130.7(3) . 3_655 ?
 O4 Mo2 O7 84.6(4) . . ?
 O4 Mo2 O8 82.8(4) . 3_655 ?
 O4 Mo2 O10 155.2(4) . . ?
 O5 Mo2 O4 101.5(5) . . ?
 O5 Mo2 O6 105.9(8) . . ?
 O5 Mo2 O7 162.1(6) . . ?
 O5 Mo2 O8 92.5(6) . 3_655 ?
 O5 Mo2 O10 92.7(5) . . ?
 O6 Mo2 O4 102.3(5) . . ?
 O6 Mo2 O7 88.9(6) . . ?
 O6 Mo2 O8 159.3(6) . 3_655 ?
 O6 Mo2 O10 93.1(5) . . ?
 O7 Mo2 O8 71.4(4) . 3_655 ?
 O10 Mo2 O7 76.3(4) . . ?
 O10 Mo2 O8 76.4(4) . 3_655 ?
 O2 P1 H1 109.1 . . ?
 O2 P1 O7 114.0(6) . . ?
 O7 P1 H1 108.7 . . ?
 O8 P1 H1 110.9 . . ?
 O8 P1 O2 112.3(6) . . ?
 O8 P1 O7 101.7(6) . . ?
 O9 P1 O2 101.4(16) . . ?
 O9 P1 O7 118.0(18) . . ?
 O9 P1 O8 109.9(19) . . ?
 O10 P2 H2 106.8 8_667 . ?
 O10 P2 H2 106.8 5_665 . ?
 O10 P2 O10 105.9(11) 5_665 8_667 ?
 O11 P2 H2 108.4 . . ?
 O11 P2 O10 114.3(9) . 5_665 ?
 O11 P2 O10 114.3(9) . 8_667 ?
 O10 P3 H3 106.3 5_665 . ?
 O10 P3 H3 106.3 8_667 . ?
 O10 P3 O10 105.7(11) 5_665 8_667 ?
 O11 P3 H3 108.4 . . ?
 O11 P3 O10 114.7(8) . 5_665 ?
 O11 P3 O10 114.7(8) . 8_667 ?
 Mo1 O1 Mo1 79.8(2) 5_665 . ?
 P1 O2 Mo1 123.5(6) . . ?
 Mo1 O3 Sm1 134.7(3) . . ?
 Mo1 O3 Sm1 134.7(3) 3_655 . ?
 Mo1 O3 Sm1 134.7(3) 5_665 . ?
 Mo1 O3 Mo1 76.0(4) 5_665 3_655 ?
 Mo1 O3 Mo1 76.0(4) . 3_655 ?
 Mo1 O3 Mo1 76.0(4) 5_665 . ?
 Mo2 O4 Mo1 149.4(5) . 3_655 ?
 Mo2 O7 Sm1 118.2(5) . . ?
 P1 O7 Sm1 103.4(6) . . ?
 P1 O7 Mo2 131.0(6) . . ?
 Mo2 O8 Sm1 110.3(5) 5_665 . ?
 P1 O8 Sm1 96.9(5) . . ?
 P1 O8 Mo2 133.6(6) . 5_665 ?
 P2 O10 Mo2 138.5(8) 3_655 . ?
 P2 O10 P3 34.1(6) 3_655 3_655 ?
 P3 O10 Mo2 140.2(8) 3_655 . ?
 Sm1 O11 Sm1 96.5(5) 8_667 . ?
 P2 O11 Sm1 129.2(4) . . ?
 P2 O11 Sm1 129.2(4) . 8_667 ?
 P3 O11 Sm1 129.6(4) . . ?
 P3 O11 Sm1 129.6(4) . 8_667 ?
 C1 N1 Mo1 122.7(8) . . ?
 C1 N1 C5 117.3(12) . . ?
 C5 N1 Mo1 119.9(9) . . ?
 N1 C1 H1A 119.0 . . ?
 N1 C1 C2 121.9(12) . . ?
 C2 C1 H1A 119.0 . . ?
 C1 C2 H2A 119.9 . . ?
 C3 C2 C1 120.2(13) . . ?
 C3 C2 H2A 119.9 . . ?
 C2 C3 H3A 120.9 . . ?
 C4 C3 C2 118.2(12) . . ?
 C4 C3 H3A 120.9 . . ?
 C3 C4 H4 120.2 . . ?
 C3 C4 C5 119.6(12) . . ?
 C5 C4 H4 120.2 . . ?
 N1 C5 C4 122.6(13) . . ?
 N1 C5 H5 118.7 . . ?
 C4 C5 H5 118.7 . . ?
 H12A O12 H12B 104.5 . . ?
 H13A O13 H13B 104.5 . . ?
 H14A O14 H14B 104.5 . . ?
 H15A O15 H15B 98.0 . . ?
 H15A O15 H15C 105.3 . . ?
 H15B O15 H15C 123.9 . . ?
 C6 N2 H2B 121.6 . . ?
 C6 N2 C10 117(3) . . ?
 C10 N2 H2B 121.6 . . ?
 N2 C6 H6 114.7 . . ?
 N2 C6 C7 131(3) . . ?
 C7 C6 H6 114.7 . . ?
 C6 C7 H7 124.8 . . ?
 C8 C7 C6 110(2) . . ?
 C8 C7 H7 124.8 . . ?
 C7 C8 H8 119.7 . . ?
 C9 C8 C7 121(2) . . ?
 C9 C8 H8 119.7 . . ?
 C8 C9 H9 118.1 . . ?
 C8 C9 C10 124(3) . . ?
 C10 C9 H9 118.1 . . ?
 N2 C10 C9 116(3) . . ?
 N2 C10 H10 121.8 . . ?
 C9 C10 H10 121.8 . . ?
 C11 N3 H3B 121.9 . . ?
 C15 N3 H3B 121.9 . . ?
 C15 N3 C11 116(4) . . ?
 N3 C11 H11 117.8 . . ?
 N3 C11 C12 124(3) . . ?
 C12 C11 H11 117.8 . . ?
 C11 C12 H12 120.8 . . ?
 C13 C12 C11 118(3) . . ?
 C13 C12 H12 120.8 . . ?
 C12 C13 H13 121.1 . . ?
 C14 C13 C12 118(3) . . ?
 C14 C13 H13 121.1 . . ?
 C13 C14 H14 120.2 . . ?
 C13 C14 C15 120(3) . . ?
 C15 C14 H14 120.2 . . ?
 N3 C15 C14 123(3) . . ?
 N3 C15 H15 118.4 . . ?
 C14 C15 H15 118.4 . . ?
 C16 N4 H4A 122.0 . . ?
 C16 N4 C20 116(4) . . ?
 C20 N4 H4A 122.0 . . ?
 N4 C16 H16 117.6 . . ?
 N4 C16 C17 125(3) . . ?
 C17 C16 H16 117.6 . . ?
 C16 C17 H17 121.0 . . ?
 C18 C17 C16 118(3) . . ?
 C18 C17 H17 121.0 . . ?
 C17 C18 H18 120.7 . . ?
 C17 C18 C19 119(3) . . ?
 C19 C18 H18 120.7 . . ?
 C18 C19 H3 127(7) . 3_655 ?
 C18 C19 H19 120.4 . . ?
 C18 C19 C20 119(3) . . ?
 H19 C19 H3 58.3 . 3_655 ?
 C20 C19 H3 86(5) . 3_655 ?
 C20 C19 H19 120.4 . . ?
 N4 C20 C19 123(3) . . ?
 N4 C20 H20 118.3 . . ?
 C19 C20 H20 118.3 . . ?

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
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mo1 N1 C1 C2 175.2(10) . . . . ?
 Mo1 N1 C5 C4 -176.2(12) . . . . ?
 O2 P1 O7 Sm1 102.8(6) . . . . ?
 O2 P1 O7 Mo2 -45.5(11) . . . . ?
 O2 P1 O8 Sm1 -105.6(6) . . . . ?
 O2 P1 O8 Mo2 21.1(11) . . . 5_665 ?
 O5 Mo2 O4 Mo1 -105.7(13) . . . 3_655 ?
 O6 Mo2 O4 Mo1 145.1(12) . . . 3_655 ?
 O7 Mo2 O4 Mo1 57.3(12) . . . 3_655 ?
 O7 P1 O2 Mo1 -71.7(9) . . . . ?
 O7 P1 O8 Sm1 16.6(5) . . . . ?
 O7 P1 O8 Mo2 143.3(9) . . . 5_665 ?
 O8 Mo2 O4 Mo1 -14.6(12) 3_655 . . 3_655 ?
 O8 P1 O2 Mo1 43.2(9) . . . . ?
 O8 P1 O7 Sm1 -18.3(6) . . . . ?
 O8 P1 O7 Mo2 -166.6(8) . . . . ?
 O9 P1 O2 Mo1 160.4(19) . . . . ?
 O9 P1 O7 Sm1 -138.5(19) . . . . ?
 O9 P1 O7 Mo2 73(2) . . . . ?
 O9 P1 O8 Sm1 142.4(17) . . . . ?
 O9 P1 O8 Mo2 -90.9(19) . . . 5_665 ?
 O10 Mo2 O4 Mo1 18(2) . . . 3_655 ?
 O10 P2 O11 Sm1 -166.7(9) 8_667 . . . ?
 O10 P2 O11 Sm1 166.7(9) 5_665 . . 8_667 ?
 O10 P2 O11 Sm1 44.5(19) 8_667 . . 8_667 ?
 O10 P2 O11 Sm1 -44.5(19) 5_665 . . . ?
 O10 P3 O11 Sm1 -43.1(19) 8_667 . . 8_667 ?
 O10 P3 O11 Sm1 165.8(9) 8_667 . . . ?
 O10 P3 O11 Sm1 -165.8(9) 5_665 . . 8_667 ?
 O10 P3 O11 Sm1 43.1(19) 5_665 . . . ?
 N1 C1 C2 C3 -1.6(16) . . . . ?
 C1 N1 C5 C4 -1(2) . . . . ?
 C1 C2 C3 C4 4(2) . . . . ?
 C2 C3 C4 C5 -5(2) . . . . ?
 C3 C4 C5 N1 3(2) . . . . ?
 C5 N1 C1 C2 0.0(15) . . . . ?
 N2 C6 C7 C8 -4(3) . . . . ?
 C6 N2 C10 C9 14(5) . . . . ?
 C6 C7 C8 C9 7(5) . . . . ?
 C7 C8 C9 C10 0(8) . . . . ?
 C8 C9 C10 N2 -11(8) . . . . ?
 C10 N2 C6 C7 -7(3) . . . . ?
 N3 C11 C12 C13 -3(3) . . . . ?
 C11 N3 C15 C14 -1(7) . . . . ?
 C11 C12 C13 C14 7(6) . . . . ?
 C12 C13 C14 C15 -7(8) . . . . ?
 C13 C14 C15 N3 5(9) . . . . ?
 C15 N3 C11 C12 0(3) . . . . ?
 N4 C16 C17 C18 1(3) . . . . ?
 C16 N4 C20 C19 2(7) . . . . ?
 C16 C17 C18 C19 -2(7) . . . . ?
 C17 C18 C19 C20 3(9) . . . . ?
 C18 C19 C20 N4 -3(10) . . . . ?
 C20 N4 C16 C17 -1(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.393
_oxdiff_exptl_absorpt_empirical_full_min  0.736
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.58784
 2 0.41216

