# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_YY
_database_code_depnum_ccdc_archive 'CCDC 1845838'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H11 O10 P2 Sm'
_chemical_formula_weight         407.40

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7637(8)
_cell_length_b                   9.764
_cell_length_c                   20.5506(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1959.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4683
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      25.09

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.763
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.360
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.394
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3486
_exptl_absorpt_correction_T_max  0.3940
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 5.0cm
_diffrn_reflns_number            10370
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_max         25.116
_diffrn_reflns_theta_full        25.116
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1743
_reflns_number_gt                1557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+0.2758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1743
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.79038(2) 0.00361(2) 1.00973(2) 0.01088(14) Uani 1 1 d . . . . .
P1 P 0.73146(9) 0.25511(9) 0.87868(6) 0.0113(3) Uani 1 1 d . . . . .
P2 P 0.99273(9) 0.27917(10) 0.95265(5) 0.0098(2) Uani 1 1 d . . . . .
O1 O 0.7102(2) 0.1222(3) 0.91394(13) 0.0151(6) Uani 1 1 d . . . . .
O2 O 0.8967(3) 0.3597(3) 0.99562(13) 0.0163(6) Uani 1 1 d . . . . .
O3 O 1.1373(3) 0.3341(3) 0.94876(13) 0.0176(6) Uani 1 1 d . . . . .
O4 O 0.9947(2) 0.1258(3) 0.96993(14) 0.0137(6) Uani 1 1 d . . . . .
O5 O 0.6621(2) 0.3769(3) 0.90875(13) 0.0141(6) Uani 1 1 d . . . . .
O6 O 0.9339(3) 0.4315(3) 0.84779(13) 0.0174(6) Uani 1 1 d . . . . .
O7 O 0.6757(3) 0.2322(3) 0.80731(13) 0.0197(6) Uani 1 1 d . . . . .
O1W O 0.6928(3) -0.0926(3) 1.12084(15) 0.0240(7) Uani 1 1 d . . . . .
O2W O 0.8926(3) 0.1243(3) 1.10585(13) 0.0191(6) Uani 1 1 d . . . . .
O3W O 0.7781(3) 0.4413(4) 0.73156(16) 0.0393(9) Uani 1 1 d . . . . .
C1 C 0.9152(4) 0.2907(4) 0.87107(18) 0.0124(8) Uani 1 1 d . . . . .
C2 C 0.9845(4) 0.1969(4) 0.8224(2) 0.0205(9) Uani 1 1 d . . . . .
H1C H 0.9514 0.2169 0.7795 0.031 Uiso 1 1 calc R U . . .
H2C H 0.9642 0.1033 0.8330 0.031 Uiso 1 1 calc R U . . .
H3C H 1.0817 0.2110 0.8239 0.031 Uiso 1 1 calc R U . . .
H1O6 H 0.8847 0.4875 0.8696 0.031 Uiso 1 1 d R U . . .
H1O7 H 0.6745 0.2856 0.7789 0.031 Uiso 1 1 d R U . . .
H1W1 H 0.6698 -0.1522 1.1151 0.031 Uiso 1 1 d R U . . .
H2W1 H 0.6297 -0.0436 1.1202 0.031 Uiso 1 1 d R U . . .
H1W2 H 0.9638 0.1213 1.1013 0.031 Uiso 1 1 d R U . . .
H2W2 H 0.8750 0.0961 1.1376 0.031 Uiso 1 1 d R U . . .
H1W3 H 0.8199 0.4662 0.7564 0.031 Uiso 1 1 d R U . . .
H2W3 H 0.7214 0.5117 0.7195 0.031 Uiso 1 1 d R U . . .


_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 O2 2.323(3) 7_755 ?
Sm1 O3 2.339(3) 3_457 ?
Sm1 O1 2.414(3) . ?
Sm1 O5 2.460(3) 7_755 ?
Sm1 O4 2.464(2) . ?
Sm1 O4 2.485(2) 5_757 ?
Sm1 O2W 2.508(3) . ?
Sm1 O1W 2.647(3) . ?
P1 O1 1.501(3) . ?
P1 O5 1.501(3) . ?
P1 O7 1.580(3) . ?
P1 C1 1.834(4) . ?
P2 O2 1.509(3) . ?
P2 O3 1.512(3) . ?
P2 O4 1.539(3) . ?
P2 C1 1.843(4) . ?
O2 Sm1 2.323(3) 7_765 ?
O3 Sm1 2.339(3) 3_557 ?
O4 Sm1 2.485(2) 5_757 ?
O5 Sm1 2.460(3) 7_765 ?
O6 C1 1.467(4) . ?
O6 H1O6 0.8546 . ?
O7 H1O7 0.7830 . ?
O1W H1W1 0.6349 . ?
O1W H2W1 0.7803 . ?
O2W H1W2 0.7017 . ?
O2W H2W2 0.7294 . ?
O3W H1W3 0.6977 . ?
O3W H2W3 0.9167 . ?
C1 C2 1.515(5) . ?
C2 H1C 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H3C 0.9600 . ?

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
O2 Sm1 O3 87.31(9) 7_755 3_457 ?
O2 Sm1 O1 86.18(9) 7_755 . ?
O3 Sm1 O1 76.43(9) 3_457 . ?
O2 Sm1 O5 74.86(9) 7_755 7_755 ?
O3 Sm1 O5 140.25(9) 3_457 7_755 ?
O1 Sm1 O5 67.33(9) . 7_755 ?
O2 Sm1 O4 152.64(10) 7_755 . ?
O3 Sm1 O4 108.06(9) 3_457 . ?
O1 Sm1 O4 76.09(8) . . ?
O5 Sm1 O4 79.09(9) 7_755 . ?
O2 Sm1 O4 112.18(9) 7_755 5_757 ?
O3 Sm1 O4 145.34(9) 3_457 5_757 ?
O1 Sm1 O4 130.91(9) . 5_757 ?
O5 Sm1 O4 74.15(9) 7_755 5_757 ?
O4 Sm1 O4 67.57(10) . 5_757 ?
O2 Sm1 O2W 134.09(9) 7_755 . ?
O3 Sm1 O2W 69.43(9) 3_457 . ?
O1 Sm1 O2W 123.09(9) . . ?
O5 Sm1 O2W 145.66(8) 7_755 . ?
O4 Sm1 O2W 73.24(9) . . ?
O4 Sm1 O2W 76.71(9) 5_757 . ?
O2 Sm1 O1W 67.03(9) 7_755 . ?
O3 Sm1 O1W 72.29(9) 3_457 . ?
O1 Sm1 O1W 139.19(9) . . ?
O5 Sm1 O1W 128.11(9) 7_755 . ?
O4 Sm1 O1W 138.57(9) . . ?
O4 Sm1 O1W 88.77(9) 5_757 . ?
O2W Sm1 O1W 68.32(9) . . ?
O1 P1 O5 115.07(16) . . ?
O1 P1 O7 106.15(15) . . ?
O5 P1 O7 109.79(15) . . ?
O1 P1 C1 109.89(15) . . ?
O5 P1 C1 109.05(15) . . ?
O7 P1 C1 106.54(17) . . ?
O2 P2 O3 115.23(16) . . ?
O2 P2 O4 112.30(15) . . ?
O3 P2 O4 110.21(14) . . ?
O2 P2 C1 104.21(16) . . ?
O3 P2 C1 108.30(17) . . ?
O4 P2 C1 105.92(16) . . ?
P1 O1 Sm1 139.78(15) . . ?
P2 O2 Sm1 151.26(17) . 7_765 ?
P2 O3 Sm1 144.80(16) . 3_557 ?
P2 O4 Sm1 122.53(13) . . ?
P2 O4 Sm1 122.95(13) . 5_757 ?
Sm1 O4 Sm1 112.43(10) . 5_757 ?
P1 O5 Sm1 131.32(15) . 7_765 ?
C1 O6 H1O6 111.1 . . ?
P1 O7 H1O7 127.1 . . ?
Sm1 O1W H1W1 106.9 . . ?
Sm1 O1W H2W1 93.0 . . ?
H1W1 O1W H2W1 106.3 . . ?
Sm1 O2W H1W2 105.6 . . ?
Sm1 O2W H2W2 115.7 . . ?
H1W2 O2W H2W2 109.7 . . ?
H1W3 O3W H2W3 106.9 . . ?
O6 C1 C2 107.2(3) . . ?
O6 C1 P1 109.1(2) . . ?
C2 C1 P1 112.3(3) . . ?
O6 C1 P2 107.6(2) . . ?
C2 C1 P2 112.3(3) . . ?
P1 C1 P2 108.2(2) . . ?
C1 C2 H1C 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H1C C2 H2C 109.5 . . ?
C1 C2 H3C 109.5 . . ?
H1C C2 H3C 109.5 . . ?
H2C C2 H3C 109.5 . . ?

_refine_diff_density_max         1.951
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.188

