# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_cl38
_database_code_depnum_ccdc_archive 'CCDC 1546820'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-05 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            'C16 H20 Cl2 O10 Sr'
_chemical_formula_weight         530.84

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'
Cl Cl 0.1484 0.1585 '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'
Sr Sr -1.5307 3.2498 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   6.928(2)
_cell_length_b                   7.487(3)
_cell_length_c                   20.058(7)
_cell_angle_alpha                96.780(6)
_cell_angle_beta                 91.281(6)
_cell_angle_gamma                95.550(6)
_cell_volume                     1027.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3234
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.934
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6957
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         28.234
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4943
_reflns_number_gt                3754
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] 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         4943
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2702
_refine_ls_wR_factor_gt          0.2432
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.009

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
Sr1 Sr 0.26746(8) 0.50997(7) 0.04797(3) 0.0226(2) Uani 1 1 d . . . . .
C1 C 0.7834(9) 0.5423(8) 0.1236(3) 0.0233(12) Uani 1 1 d . . . . .
C2 C 0.7308(10) 0.6152(10) 0.1923(3) 0.0308(15) Uani 1 1 d . . . . .
H2A H 0.6834 0.7326 0.1911 0.037 Uiso 1 1 calc R U . . .
H2B H 0.6279 0.5349 0.2080 0.037 Uiso 1 1 calc R U . . .
C3 C 0.8714(11) 0.6983(10) 0.3028(4) 0.0338(15) Uani 1 1 d . . . . .
C4 C 0.7118(14) 0.7702(11) 0.3272(4) 0.0427(18) Uani 1 1 d . . . . .
H4 H 0.6055 0.7768 0.2987 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7076(19) 0.8345(13) 0.3953(5) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.5958 0.8787 0.4126 0.075 Uiso 1 1 calc R U . . .
C6 C 0.865(2) 0.8328(16) 0.4362(5) 0.073(4) Uani 1 1 d . . . . .
H6 H 0.8625 0.8807 0.4811 0.087 Uiso 1 1 calc R U . . .
C7 C 1.0260(19) 0.7626(16) 0.4128(5) 0.070(4) Uani 1 1 d . . . . .
H7 H 1.1331 0.7623 0.4415 0.084 Uiso 1 1 calc R U . . .
C8 C 1.0325(13) 0.6901(13) 0.3454(5) 0.049(2) Uani 1 1 d . . . . .
C9 C 0.7734(10) 0.0703(8) 0.1337(3) 0.0257(13) Uani 1 1 d . . . . .
C10 C 0.8042(10) 0.1387(10) 0.2076(3) 0.0285(14) Uani 1 1 d . . . . .
H10A H 0.8798 0.0583 0.2294 0.034 Uiso 1 1 calc R U . . .
H10B H 0.8752 0.2580 0.2129 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6202(12) 0.2009(10) 0.3049(3) 0.0330(15) Uani 1 1 d . . . . .
C12 C 0.7822(14) 0.2739(11) 0.3443(4) 0.0441(19) Uani 1 1 d . . . . .
H12 H 0.9033 0.2888 0.3255 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7602(16) 0.3244(13) 0.4125(4) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.8695 0.3699 0.4392 0.064 Uiso 1 1 calc R U . . .
C14 C 0.5876(19) 0.3099(15) 0.4411(5) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.5770 0.3490 0.4865 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4224(17) 0.2347(14) 0.4017(5) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.3014 0.2222 0.4208 0.071 Uiso 1 1 calc R U . . .
C16 C 0.4430(12) 0.1806(11) 0.3352(4) 0.0395(17) Uani 1 1 d . . . . .
Cl1 Cl 1.2316(4) 0.5912(5) 0.31520(18) 0.0797(9) Uani 1 1 d . . . . .
Cl2 Cl 0.2419(3) 0.0839(4) 0.28633(13) 0.0590(6) Uani 1 1 d . . . . .
O1 O 0.6474(7) 0.5232(7) 0.0801(2) 0.0352(12) Uani 1 1 d . . . . .
O2 O 0.9517(8) 0.5060(8) 0.1131(3) 0.0388(12) Uani 1 1 d . . . . .
O3 O 0.8952(8) 0.6322(8) 0.2374(3) 0.0422(14) Uani 1 1 d . . . . .
O4 O 0.6040(8) 0.0480(8) 0.1083(3) 0.0377(12) Uani 1 1 d . . . . .
O5 O 0.9257(8) 0.0461(7) 0.1025(3) 0.0375(12) Uani 1 1 d . . . . .
O6 O 0.6210(8) 0.1467(8) 0.2378(2) 0.0393(13) Uani 1 1 d . . . . .
O1W O 0.3008(11) 0.7610(10) 0.1493(4) 0.065(2) Uani 1 1 d . . . . .
H1WA H 0.1742 0.7808 0.1653 0.078 Uiso 1 1 d R U . . .
H1WB H 0.3613 0.8707 0.1353 0.078 Uiso 1 1 d R U . . .
O2W O 0.0154(7) 0.7459(6) 0.0078(2) 0.0306(10) Uani 1 1 d . . . . .
H2WA H -0.0299 0.8223 0.0455 0.037 Uiso 1 1 d R U . . .
H2WB H 0.0716 0.8198 -0.0248 0.037 Uiso 1 1 d R U . . .
O3W O 0.5074(8) 0.7693(7) 0.0042(3) 0.0361(12) Uani 1 1 d . . . . .
H3WA H 0.5729 0.8543 0.0397 0.043 Uiso 1 1 d R U . . .
H3WB H 0.4496 0.8315 -0.0298 0.043 Uiso 1 1 d R U . . .
O4W O 0.2823(8) 0.2758(9) 0.1314(3) 0.0507(15) Uani 1 1 d . . . . .
H4WA H 0.4110 0.2390 0.1334 0.061 Uiso 1 1 d R U . . .
H4WB H 0.1920 0.1726 0.1165 0.061 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
Sr1 O4W 2.570(6) . ?
Sr1 O2 2.572(5) 1_455 ?
Sr1 O1W 2.590(6) . ?
Sr1 O1 2.637(5) 2_665 ?
Sr1 O3W 2.673(5) . ?
Sr1 O1 2.685(5) . ?
Sr1 O2W 2.726(5) 2_565 ?
Sr1 O2W 2.773(5) . ?
Sr1 O3W 2.844(5) 2_665 ?
Sr1 Sr1 3.7961(14) 2_665 ?
Sr1 Sr1 4.1190(15) 2_565 ?
C1 O2 1.240(8) . ?
C1 O1 1.256(8) . ?
C1 C2 1.488(9) . ?
C2 O3 1.425(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.352(12) . ?
C3 O3 1.366(9) . ?
C3 C8 1.402(11) . ?
C4 C5 1.396(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.354(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.348(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(15) . ?
C7 H7 0.9300 . ?
C8 Cl1 1.717(11) . ?
C9 O5 1.255(8) . ?
C9 O4 1.257(8) . ?
C9 C10 1.514(9) . ?
C10 O6 1.422(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O6 1.360(8) . ?
C11 C16 1.385(11) . ?
C11 C12 1.387(11) . ?
C12 C13 1.391(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.339(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(12) . ?
C15 H15 0.9300 . ?
C16 Cl2 1.733(9) . ?
O1 Sr1 2.637(5) 2_665 ?
O2 Sr1 2.572(5) 1_655 ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
O2W Sr1 2.726(5) 2_565 ?
O2W H2WA 0.9700 . ?
O2W H2WB 0.9700 . ?
O3W Sr1 2.844(5) 2_665 ?
O3W H3WA 0.9700 . ?
O3W H3WB 0.9700 . ?
O4W H4WA 0.9600 . ?
O4W H4WB 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
O4W Sr1 O2 72.42(18) . 1_455 ?
O4W Sr1 O1W 88.4(2) . . ?
O2 Sr1 O1W 69.8(2) 1_455 . ?
O4W Sr1 O1 128.28(19) . 2_665 ?
O2 Sr1 O1 135.07(17) 1_455 2_665 ?
O1W Sr1 O1 137.5(2) . 2_665 ?
O4W Sr1 O3W 137.50(17) . . ?
O2 Sr1 O3W 134.48(18) 1_455 . ?
O1W Sr1 O3W 76.9(2) . . ?
O1 Sr1 O3W 61.61(16) 2_665 . ?
O4W Sr1 O1 76.31(18) . . ?
O2 Sr1 O1 135.78(16) 1_455 . ?
O1W Sr1 O1 79.0(2) . . ?
O1 Sr1 O1 88.99(14) 2_665 . ?
O3W Sr1 O1 61.89(16) . . ?
O4W Sr1 O2W 80.18(18) . 2_565 ?
O2 Sr1 O2W 66.76(16) 1_455 2_565 ?
O1W Sr1 O2W 136.5(2) . 2_565 ?
O1 Sr1 O2W 77.60(15) 2_665 2_565 ?
O3W Sr1 O2W 136.18(15) . 2_565 ?
O1 Sr1 O2W 136.48(15) . 2_565 ?
O4W Sr1 O2W 139.10(17) . . ?
O2 Sr1 O2W 66.70(16) 1_455 . ?
O1W Sr1 O2W 78.79(19) . . ?
O1 Sr1 O2W 83.09(15) 2_665 . ?
O3W Sr1 O2W 77.21(16) . . ?
O1 Sr1 O2W 136.78(15) . . ?
O2W Sr1 O2W 82.98(15) 2_565 . ?
O4W Sr1 O3W 70.00(18) . 2_665 ?
O2 Sr1 O3W 132.40(17) 1_455 2_665 ?
O1W Sr1 O3W 135.63(19) . 2_665 ?
O1 Sr1 O3W 60.22(15) 2_665 2_665 ?
O3W Sr1 O3W 93.11(14) . 2_665 ?
O1 Sr1 O3W 58.83(14) . 2_665 ?
O2W Sr1 O3W 78.90(14) 2_565 2_665 ?
O2W Sr1 O3W 141.68(15) . 2_665 ?
O4W Sr1 Sr1 105.24(14) . 2_665 ?
O2 Sr1 Sr1 177.08(13) 1_455 2_665 ?
O1W Sr1 Sr1 112.12(18) . 2_665 ?
O1 Sr1 Sr1 45.01(11) 2_665 2_665 ?
O3W Sr1 Sr1 48.43(12) . 2_665 ?
O1 Sr1 Sr1 43.98(11) . 2_665 ?
O2W Sr1 Sr1 111.33(10) 2_565 2_665 ?
O2W Sr1 Sr1 115.59(11) . 2_665 ?
O3W Sr1 Sr1 44.68(11) 2_665 2_665 ?
O4W Sr1 Sr1 113.33(14) . 2_565 ?
O2 Sr1 Sr1 58.17(12) 1_455 2_565 ?
O1W Sr1 Sr1 110.46(17) . 2_565 ?
O1 Sr1 Sr1 77.11(11) 2_665 2_565 ?
O3W Sr1 Sr1 109.17(11) . 2_565 ?
O1 Sr1 Sr1 166.04(11) . 2_565 ?
O2W Sr1 Sr1 41.92(10) 2_565 2_565 ?
O2W Sr1 Sr1 41.06(10) . 2_565 ?
O3W Sr1 Sr1 113.62(10) 2_665 2_565 ?
Sr1 Sr1 Sr1 122.11(4) 2_665 2_565 ?
O2 C1 O1 125.2(6) . . ?
O2 C1 C2 119.7(6) . . ?
O1 C1 C2 115.0(6) . . ?
O3 C2 C1 110.4(6) . . ?
O3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 O3 125.6(7) . . ?
C4 C3 C8 120.2(8) . . ?
O3 C3 C8 114.1(8) . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.4(11) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.8(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.3(10) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 118.5(10) . . ?
C7 C8 Cl1 121.2(8) . . ?
C3 C8 Cl1 120.3(7) . . ?
O5 C9 O4 125.7(6) . . ?
O5 C9 C10 115.0(6) . . ?
O4 C9 C10 119.2(6) . . ?
O6 C10 C9 109.3(5) . . ?
O6 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O6 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O6 C11 C16 116.6(7) . . ?
O6 C11 C12 124.8(8) . . ?
C16 C11 C12 118.6(7) . . ?
C11 C12 C13 118.7(9) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 122.4(9) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 118.8(10) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C11 122.1(9) . . ?
C15 C16 Cl2 119.4(7) . . ?
C11 C16 Cl2 118.5(6) . . ?
C1 O1 Sr1 118.8(4) . 2_665 ?
C1 O1 Sr1 150.1(4) . . ?
Sr1 O1 Sr1 91.01(14) 2_665 . ?
C1 O2 Sr1 154.4(5) . 1_655 ?
C3 O3 C2 117.7(6) . . ?
C11 O6 C10 117.6(6) . . ?
Sr1 O1W H1WA 109.2 . . ?
Sr1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
Sr1 O2W Sr1 97.02(15) 2_565 . ?
Sr1 O2W H2WA 112.3 2_565 . ?
Sr1 O2W H2WA 112.3 . . ?
Sr1 O2W H2WB 112.4 2_565 . ?
Sr1 O2W H2WB 112.3 . . ?
H2WA O2W H2WB 109.9 . . ?
Sr1 O3W Sr1 86.89(14) . 2_665 ?
Sr1 O3W H3WA 114.2 . . ?
Sr1 O3W H3WA 114.2 2_665 . ?
Sr1 O3W H3WB 114.1 . . ?
Sr1 O3W H3WB 114.2 2_665 . ?
H3WA O3W H3WB 111.3 . . ?
Sr1 O4W H4WA 109.6 . . ?
Sr1 O4W H4WB 109.1 . . ?
H4WA O4W H4WB 109.5 . . ?

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
O2 C1 C2 O3 0.1(9) . . . . ?
O1 C1 C2 O3 -179.8(6) . . . . ?
O3 C3 C4 C5 -179.4(8) . . . . ?
C8 C3 C4 C5 -0.7(13) . . . . ?
C3 C4 C5 C6 3.0(15) . . . . ?
C4 C5 C6 C7 -2.7(17) . . . . ?
C5 C6 C7 C8 0.0(17) . . . . ?
C6 C7 C8 C3 2.3(15) . . . . ?
C6 C7 C8 Cl1 -177.2(9) . . . . ?
C4 C3 C8 C7 -1.9(13) . . . . ?
O3 C3 C8 C7 177.0(8) . . . . ?
C4 C3 C8 Cl1 177.5(7) . . . . ?
O3 C3 C8 Cl1 -3.6(10) . . . . ?
O5 C9 C10 O6 -175.5(6) . . . . ?
O4 C9 C10 O6 6.7(9) . . . . ?
O6 C11 C12 C13 179.7(8) . . . . ?
C16 C11 C12 C13 -0.3(12) . . . . ?
C11 C12 C13 C14 -1.9(15) . . . . ?
C12 C13 C14 C15 2.4(16) . . . . ?
C13 C14 C15 C16 -0.7(15) . . . . ?
C14 C15 C16 C11 -1.5(14) . . . . ?
C14 C15 C16 Cl2 178.8(8) . . . . ?
O6 C11 C16 C15 -178.0(8) . . . . ?
C12 C11 C16 C15 2.0(12) . . . . ?
O6 C11 C16 Cl2 1.7(10) . . . . ?
C12 C11 C16 Cl2 -178.3(6) . . . . ?
O2 C1 O1 Sr1 -17.8(9) . . . 2_665 ?
C2 C1 O1 Sr1 162.1(4) . . . 2_665 ?
O2 C1 O1 Sr1 166.8(6) . . . . ?
C2 C1 O1 Sr1 -13.3(12) . . . . ?
O1 C1 O2 Sr1 46.8(15) . . . 1_655 ?
C2 C1 O2 Sr1 -133.1(9) . . . 1_655 ?
C4 C3 O3 C2 -8.6(12) . . . . ?
C8 C3 O3 C2 172.6(7) . . . . ?
C1 C2 O3 C3 179.7(6) . . . . ?
C16 C11 O6 C10 -170.1(7) . . . . ?
C12 C11 O6 C10 9.9(11) . . . . ?
C9 C10 O6 C11 178.3(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4W H4WB O5 0.96 1.99 2.877(8) 152.9 1_455
O4W H4WA O4 0.96 2.08 2.947(8) 149.8 .
O3W H3WB O4 0.97 1.95 2.901(7) 165.7 2_665
O3W H3WA O4 0.97 1.87 2.792(7) 157.9 1_565
O2W H2WB O5 0.97 1.95 2.867(7) 156.6 2_665
O2W H2WA O5 0.97 1.97 2.892(7) 158.4 1_465
O1W H1WB O4 0.96 2.16 3.054(10) 154.5 1_565
C10 H10A Cl2 0.97 2.71 3.469(7) 135.2 1_655
C4 H4 Cl1 0.93 2.86 3.457(10) 122.8 1_455

_refine_diff_density_max         2.202
_refine_diff_density_min         -3.092
_refine_diff_density_rms         0.243

####################################################################### 
# 
# 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_w10
_database_code_depnum_ccdc_archive 'CCDC 1546822'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-05 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            'C16 H20 Cl2 O10 Sr'
_chemical_formula_weight         530.84

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   6.837(2)
_cell_length_b                   7.377(3)
_cell_length_c                   20.863(7)
_cell_angle_alpha                95.035(6)
_cell_angle_beta                 95.389(5)
_cell_angle_gamma                91.338(6)
_cell_volume                     1043.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2548
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.891
_shelx_estimated_absorpt_T_min   0.478
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5789
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         25.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3861
_reflns_number_gt                3081
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1402P)²] 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         3861
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2110
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_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
Sr1 Sr 0.22510(7) 0.45988(8) 0.44935(3) 0.0231(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6770(5) 0.6454(4) 0.04716(12) 0.0804(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8688(4) 0.1504(4) 0.05287(11) 0.0752(8) Uani 1 1 d . . . . .
O1 O 0.9424(7) 0.8424(8) 0.2809(2) 0.0438(14) Uani 1 1 d . . . . .
O2 O 0.9119(7) 0.9728(7) 0.3994(2) 0.0358(12) Uani 1 1 d . . . . .
O3 O 0.5883(7) 0.9281(8) 0.3914(3) 0.0419(13) Uani 1 1 d . . . . .
O4 O 0.7256(7) 0.3510(8) 0.2792(2) 0.0403(13) Uani 1 1 d . . . . .
O5 O 0.8769(6) 0.5060(7) 0.3946(2) 0.0333(11) Uani 1 1 d . . . . .
O6 O 0.5931(6) 0.4851(7) 0.4358(2) 0.0368(12) Uani 1 1 d . . . . .
O1W O 0.2587(7) 0.7014(7) 0.3706(3) 0.0410(13) Uani 1 1 d . . . . .
H1WA H 0.3920 0.7480 0.3749 0.049 Uiso 1 1 d R U . . .
H1WB H 0.1724 0.7987 0.3803 0.049 Uiso 1 1 d R U . . .
O2W O 0.1412(7) 0.2460(7) 0.3412(3) 0.0396(12) Uani 1 1 d . . . . .
H2WA H 0.0907 0.3176 0.3074 0.047 Uiso 1 1 d R U . . .
H2WB H 0.0441 0.1553 0.3478 0.047 Uiso 1 1 d R U . . .
O3W O 0.0498(7) 0.7467(6) 0.5020(2) 0.0322(11) Uani 1 1 d . . . . .
H3WA H -0.0063 0.8241 0.4702 0.039 Uiso 1 1 d R U . . .
H3WB H 0.1345 0.8181 0.5353 0.039 Uiso 1 1 d R U . . .
O4W O 0.3605(9) 0.1491(8) 0.4710(3) 0.0607(17) Uani 1 1 d . . . . .
H4WA H 0.3595 0.1329 0.5161 0.073 Uiso 1 1 d R U . . .
H4WB H 0.4929 0.1435 0.4594 0.073 Uiso 1 1 d R U . . .
C1 C 0.8681(13) 0.6761(12) 0.1093(4) 0.049(2) Uani 1 1 d . . . . .
C2 C 1.0490(15) 0.6294(14) 0.0971(4) 0.060(3) Uani 1 1 d . . . . .
H2 H 1.0749 0.5845 0.0558 0.072 Uiso 1 1 calc R U . . .
C3 C 1.2000(15) 0.6497(17) 0.1481(5) 0.074(3) Uani 1 1 d . . . . .
H3 H 1.3267 0.6140 0.1415 0.089 Uiso 1 1 calc R U . . .
C4 C 1.1574(13) 0.7237(16) 0.2085(4) 0.062(3) Uani 1 1 d . . . . .
H4 H 1.2577 0.7419 0.2419 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9681(11) 0.7710(11) 0.2197(4) 0.0392(17) Uani 1 1 d . . . . .
C6 C 0.8195(12) 0.7485(11) 0.1696(4) 0.0413(18) Uani 1 1 d . . . . .
H6 H 0.6915 0.7806 0.1759 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7476(10) 0.8561(10) 0.2982(3) 0.0301(15) Uani 1 1 d . . . . .
H7A H 0.6802 0.7379 0.2905 0.036 Uiso 1 1 calc R U . . .
H7B H 0.6765 0.9398 0.2719 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7525(10) 0.9241(9) 0.3691(3) 0.0274(14) Uani 1 1 d . . . . .
C9 C 0.7062(13) 0.1775(11) 0.1122(4) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.5145(14) 0.1198(14) 0.0970(4) 0.059(3) Uani 1 1 d . . . . .
H10 H 0.4700 0.0701 0.0555 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3883(14) 0.1381(14) 0.1456(5) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.2581 0.0969 0.1367 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4533(11) 0.2167(12) 0.2068(4) 0.0442(19) Uani 1 1 d . . . . .
H12 H 0.3670 0.2300 0.2387 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6460(11) 0.2746(10) 0.2201(4) 0.0360(17) Uani 1 1 d . . . . .
C14 C 0.7784(12) 0.2564(11) 0.1731(4) 0.0410(18) Uani 1 1 d . . . . .
H14 H 0.9092 0.2954 0.1821 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5967(9) 0.3761(9) 0.3281(3) 0.0277(14) Uani 1 1 d . . . . .
H15A H 0.5390 0.2591 0.3353 0.033 Uiso 1 1 calc R U . . .
H15B H 0.4910 0.4528 0.3137 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6994(8) 0.4621(8) 0.3908(3) 0.0228(13) Uani 1 1 d . . . . .


_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
Sr1 O1W 2.548(5) . ?
Sr1 O4W 2.553(5) . ?
Sr1 O6 2.562(5) . ?
Sr1 O5 2.585(4) 1_455 ?
Sr1 O6 2.588(5) 2_666 ?
Sr1 O2W 2.646(5) . ?
Sr1 O3W 2.660(5) . ?
Sr1 O3W 2.717(5) 2_566 ?
Sr1 C16 3.323(7) 2_666 ?
Sr1 Sr1 3.9215(14) 2_566 ?
Sr1 Sr1 4.1390(16) 2_666 ?
Cl1 C1 1.747(8) . ?
Cl2 C9 1.743(8) . ?
O1 C5 1.366(9) . ?
O1 C7 1.416(8) . ?
O2 C8 1.237(8) . ?
O3 C8 1.255(8) . ?
O4 C13 1.370(9) . ?
O4 C15 1.412(7) . ?
O5 C16 1.242(7) . ?
O5 Sr1 2.585(4) 1_655 ?
O6 C16 1.243(8) . ?
O6 Sr1 2.588(5) 2_666 ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
O2W H2WA 0.9600 . ?
O2W H2WB 0.9600 . ?
O3W Sr1 2.717(5) 2_566 ?
O3W H3WA 0.9700 . ?
O3W H3WB 0.9700 . ?
O4W H4WA 0.9600 . ?
O4W H4WB 0.9600 . ?
C1 C2 1.333(12) . ?
C1 C6 1.396(11) . ?
C2 C3 1.407(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.517(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.368(12) . ?
C9 C14 1.390(11) . ?
C10 C11 1.391(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.506(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 Sr1 3.323(7) 2_666 ?

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
O1W Sr1 O4W 138.99(19) . . ?
O1W Sr1 O6 74.60(16) . . ?
O4W Sr1 O6 74.40(19) . . ?
O1W Sr1 O5 73.08(15) . 1_455 ?
O4W Sr1 O5 123.9(2) . 1_455 ?
O6 Sr1 O5 144.32(15) . 1_455 ?
O1W Sr1 O6 118.61(17) . 2_666 ?
O4W Sr1 O6 76.29(19) . 2_666 ?
O6 Sr1 O6 73.02(17) . 2_666 ?
O5 Sr1 O6 137.17(15) 1_455 2_666 ?
O1W Sr1 O2W 82.47(17) . . ?
O4W Sr1 O2W 73.7(2) . . ?
O6 Sr1 O2W 94.13(15) . . ?
O5 Sr1 O2W 67.07(15) 1_455 . ?
O6 Sr1 O2W 149.58(17) 2_666 . ?
O1W Sr1 O3W 75.88(17) . . ?
O4W Sr1 O3W 143.80(18) . . ?
O6 Sr1 O3W 119.02(16) . . ?
O5 Sr1 O3W 66.49(15) 1_455 . ?
O6 Sr1 O3W 76.50(15) 2_666 . ?
O2W Sr1 O3W 132.65(16) . . ?
O1W Sr1 O3W 141.52(14) . 2_566 ?
O4W Sr1 O3W 69.74(18) . 2_566 ?
O6 Sr1 O3W 142.80(16) . 2_566 ?
O5 Sr1 O3W 68.54(15) 1_455 2_566 ?
O6 Sr1 O3W 88.96(15) 2_666 2_566 ?
O2W Sr1 O3W 85.24(15) . 2_566 ?
O3W Sr1 O3W 86.36(15) . 2_566 ?
O1W Sr1 C16 124.45(17) . 2_666 ?
O4W Sr1 C16 83.11(18) . 2_666 ?
O6 Sr1 C16 92.59(15) . 2_666 ?
O5 Sr1 C16 118.15(14) 1_455 2_666 ?
O6 Sr1 C16 19.67(14) 2_666 2_666 ?
O2W Sr1 C16 153.06(16) . 2_666 ?
O3W Sr1 C16 63.83(15) . 2_666 ?
O3W Sr1 C16 73.83(14) 2_566 2_666 ?
O1W Sr1 Sr1 112.14(13) . 2_566 ?
O4W Sr1 Sr1 107.91(14) . 2_566 ?
O6 Sr1 Sr1 151.77(11) . 2_566 ?
O5 Sr1 Sr1 58.39(11) 1_455 2_566 ?
O6 Sr1 Sr1 80.16(11) 2_666 2_566 ?
O2W Sr1 Sr1 113.71(10) . 2_566 ?
O3W Sr1 Sr1 43.75(10) . 2_566 ?
O3W Sr1 Sr1 42.61(10) 2_566 2_566 ?
C16 Sr1 Sr1 60.52(10) 2_666 2_566 ?
O1W Sr1 Sr1 97.76(11) . 2_666 ?
O4W Sr1 Sr1 71.66(16) . 2_666 ?
O6 Sr1 Sr1 36.72(11) . 2_666 ?
O5 Sr1 Sr1 164.01(11) 1_455 2_666 ?
O6 Sr1 Sr1 36.30(10) 2_666 2_666 ?
O2W Sr1 Sr1 125.71(11) . 2_666 ?
O3W Sr1 Sr1 98.88(11) . 2_666 ?
O3W Sr1 Sr1 118.80(11) 2_566 2_666 ?
C16 Sr1 Sr1 55.89(10) 2_666 2_666 ?
Sr1 Sr1 Sr1 116.01(4) 2_566 2_666 ?
C5 O1 C7 117.8(6) . . ?
C13 O4 C15 116.8(5) . . ?
C16 O5 Sr1 146.7(4) . 1_655 ?
C16 O6 Sr1 136.8(4) . . ?
C16 O6 Sr1 115.8(4) . 2_666 ?
Sr1 O6 Sr1 106.98(17) . 2_666 ?
Sr1 O1W H1WA 109.4 . . ?
Sr1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?
Sr1 O2W H2WA 109.4 . . ?
Sr1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
Sr1 O3W Sr1 93.64(15) . 2_566 ?
Sr1 O3W H3WA 113.0 . . ?
Sr1 O3W H3WA 113.0 2_566 . ?
Sr1 O3W H3WB 113.0 . . ?
Sr1 O3W H3WB 113.0 2_566 . ?
H3WA O3W H3WB 110.4 . . ?
Sr1 O4W H4WA 109.3 . . ?
Sr1 O4W H4WB 109.3 . . ?
H4WA O4W H4WB 109.5 . . ?
C2 C1 C6 123.9(8) . . ?
C2 C1 Cl1 119.3(7) . . ?
C6 C1 Cl1 116.9(7) . . ?
C1 C2 C3 118.5(9) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.1(10) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 121.1(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
O1 C5 C4 116.3(7) . . ?
O1 C5 C6 124.1(7) . . ?
C4 C5 C6 119.6(8) . . ?
C5 C6 C1 117.8(7) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
O1 C7 C8 109.3(5) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 O3 125.8(6) . . ?
O2 C8 C7 119.1(6) . . ?
O3 C8 C7 115.2(6) . . ?
C10 C9 C14 123.2(8) . . ?
C10 C9 Cl2 118.7(6) . . ?
C14 C9 Cl2 118.1(7) . . ?
C9 C10 C11 117.8(8) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 121.1(8) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 119.4(8) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O4 C13 C12 124.0(7) . . ?
O4 C13 C14 114.6(6) . . ?
C12 C13 C14 121.4(7) . . ?
C9 C14 C13 117.1(7) . . ?
C9 C14 H14 121.5 . . ?
C13 C14 H14 121.5 . . ?
O4 C15 C16 112.3(5) . . ?
O4 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
O4 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
O5 C16 O6 124.8(6) . . ?
O5 C16 C15 120.2(6) . . ?
O6 C16 C15 114.9(5) . . ?
O5 C16 Sr1 82.0(4) . 2_666 ?
O6 C16 Sr1 44.5(3) . 2_666 ?
C15 C16 Sr1 155.1(4) . 2_666 ?

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
C6 C1 C2 C3 1.6(15) . . . . ?
Cl1 C1 C2 C3 -178.1(8) . . . . ?
C1 C2 C3 C4 -2.4(16) . . . . ?
C2 C3 C4 C5 2.5(17) . . . . ?
C7 O1 C5 C4 -166.8(8) . . . . ?
C7 O1 C5 C6 14.8(11) . . . . ?
C3 C4 C5 O1 179.9(10) . . . . ?
C3 C4 C5 C6 -1.7(15) . . . . ?
O1 C5 C6 C1 179.0(7) . . . . ?
C4 C5 C6 C1 0.7(12) . . . . ?
C2 C1 C6 C5 -0.7(13) . . . . ?
Cl1 C1 C6 C5 178.9(6) . . . . ?
C5 O1 C7 C8 175.5(6) . . . . ?
O1 C7 C8 O2 6.6(9) . . . . ?
O1 C7 C8 O3 -174.6(6) . . . . ?
C14 C9 C10 C11 -1.5(15) . . . . ?
Cl2 C9 C10 C11 178.3(8) . . . . ?
C9 C10 C11 C12 1.7(15) . . . . ?
C10 C11 C12 C13 -1.1(15) . . . . ?
C15 O4 C13 C12 -2.4(11) . . . . ?
C15 O4 C13 C14 178.6(6) . . . . ?
C11 C12 C13 O4 -178.9(8) . . . . ?
C11 C12 C13 C14 0.1(13) . . . . ?
C10 C9 C14 C13 0.6(13) . . . . ?
Cl2 C9 C14 C13 -179.2(6) . . . . ?
O4 C13 C14 C9 179.2(7) . . . . ?
C12 C13 C14 C9 0.2(12) . . . . ?
C13 O4 C15 C16 -179.6(6) . . . . ?
Sr1 O5 C16 O6 62.0(11) 1_655 . . . ?
Sr1 O5 C16 C15 -118.8(7) 1_655 . . . ?
Sr1 O5 C16 Sr1 49.2(7) 1_655 . . 2_666 ?
Sr1 O6 C16 O5 170.1(5) . . . . ?
Sr1 O6 C16 O5 -18.3(9) 2_666 . . . ?
Sr1 O6 C16 C15 -9.1(10) . . . . ?
Sr1 O6 C16 C15 162.5(4) 2_666 . . . ?
Sr1 O6 C16 Sr1 -171.6(8) . . . 2_666 ?
O4 C15 C16 O5 1.6(9) . . . . ?
O4 C15 C16 O6 -179.1(6) . . . . ?
O4 C15 C16 Sr1 -149.0(8) . . . 2_666 ?

_refine_diff_density_max         1.235
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.183

####################################################################### 
# 
# 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_w11
_database_code_depnum_ccdc_archive 'CCDC 1546853'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-05 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            'C16 H14 Ba Cl2 O7'
_chemical_formula_weight         526.51

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   6.598
_cell_length_b                   7.511
_cell_length_c                   19.292
_cell_angle_alpha                90
_cell_angle_beta                 96.99
_cell_angle_gamma                90
_cell_volume                     949.0
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5191
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.55

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    2.408
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5543
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         25.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             3295
_reflns_number_gt                3208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_max     0.840
_reflns_Friedel_fraction_full    0.852

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0490P)²] 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_abs_structure_details 
;
 Flack x determined using 1302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3295
_refine_ls_number_parameters     239
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.004

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
Ba1 Ba 0.15044(3) 0.32686(12) 0.55422(2) 0.03050(12) Uani 1 1 d . . . . .
Cl1 Cl 1.0019(4) 0.9662(5) 0.92689(15) 0.1005(10) Uani 1 1 d . . . . .
Cl2 Cl 0.5514(4) 0.4395(5) 0.97072(12) 0.0898(8) Uani 1 1 d . . . . .
O1 O 0.0573(9) 0.6796(8) 0.5683(3) 0.0426(14) Uani 1 1 d . . . . .
O2 O 0.1076(12) 0.9707(9) 0.5687(4) 0.0509(16) Uani 1 1 d . . . . .
O3 O 0.0177(6) 0.4071(7) 0.7047(2) 0.0394(10) Uani 1 1 d . . . . .
O4 O -0.2240(6) 0.3080(11) 0.5922(2) 0.0466(12) Uani 1 1 d . . . . .
O5 O -0.4976(7) 0.4338(10) 0.6291(3) 0.0611(15) Uani 1 1 d . . . . .
O6 O 0.4148(8) 0.9316(8) 0.6736(2) 0.0537(13) Uani 1 1 d . . . . .
O1W O 0.427(3) 0.268(2) 0.4645(9) 0.098(3) Uani 0.487(11) 1 d . U P A 1
H1WA H 0.3687 0.2953 0.4176 0.118 Uiso 0.487(11) 1 d R U P A 1
H1WB H 0.5441 0.3415 0.4772 0.118 Uiso 0.487(11) 1 d R U P A 1
O1W' O 0.499(3) 0.122(2) 0.5102(9) 0.098(3) Uani 0.513(11) 1 d . U P A 2
H1WD H 0.4654 0.0819 0.4630 0.118 Uiso 0.513(11) 1 d R U P A 2
H1WE H 0.6170 0.1983 0.5129 0.118 Uiso 0.513(11) 1 d R U P A 2
C1 C 0.3846(11) 0.4303(12) 0.8930(4) 0.0531(18) Uani 1 1 d . . . . .
C2 C 0.2035(14) 0.5172(14) 0.8880(4) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.1659 0.5793 0.9262 0.074 Uiso 1 1 calc R U . . .
C3 C 0.0737(12) 0.5131(12) 0.8253(4) 0.0512(18) Uani 1 1 d . . . . .
H3 H -0.0511 0.5720 0.8216 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1301(8) 0.4223(9) 0.7691(3) 0.0355(12) Uani 1 1 d . . . . .
C5 C 0.3179(8) 0.330(2) 0.7751(3) 0.0482(14) Uani 1 1 d . . . . .
H5 H 0.3558 0.2647 0.7378 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4434(9) 0.3394(19) 0.8372(3) 0.0534(18) Uani 1 1 d . . . . .
H6 H 0.5699 0.2833 0.8414 0.064 Uiso 1 1 calc R U . . .
C7 C -0.1886(8) 0.4731(10) 0.6990(3) 0.0407(14) Uani 1 1 d . . . . .
H7A H -0.1880 0.6020 0.6960 0.049 Uiso 1 1 calc R U . . .
H7B H -0.2505 0.4398 0.7403 0.049 Uiso 1 1 calc R U . . .
C8 C -0.3106(9) 0.3969(9) 0.6352(3) 0.0371(13) Uani 1 1 d . . . . .
C9 C 0.8276(11) 0.9446(12) 0.8522(4) 0.0563(19) Uani 1 1 d . . . . .
C10 C 0.6477(12) 0.8627(14) 0.8557(4) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.6177 0.8161 0.8979 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5057(10) 0.8475(18) 0.7958(3) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.3845 0.7852 0.7973 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5481(10) 0.9258(9) 0.7349(3) 0.0419(14) Uani 1 1 d . . . . .
C13 C 0.7385(12) 1.0039(10) 0.7312(4) 0.0478(17) Uani 1 1 d . . . . .
H13 H 0.7725 1.0477 0.6890 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8761(13) 1.0153(11) 0.7912(5) 0.058(2) Uani 1 1 d . . . . .
H14 H 1.0015 1.0711 0.7900 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1338(7) 0.8240(15) 0.5956(2) 0.0318(9) Uani 1 1 d . . . . .
C15 C 0.2557(8) 0.8048(13) 0.6671(3) 0.0396(17) Uani 1 1 d . . . . .
H15A H 0.1677 0.8237 0.7031 0.048 Uiso 1 1 calc R U . . .
H15B H 0.3123 0.6857 0.6725 0.048 Uiso 1 1 calc 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
Ba1 O4 2.665(4) . ?
Ba1 O5 2.703(5) 1_655 ?
Ba1 O2 2.708(7) 1_545 ?
Ba1 O1W 2.699(14) . ?
Ba1 O1 2.741(6) . ?
Ba1 O1 2.811(5) 2_546 ?
Ba1 O1W' 2.976(16) . ?
Ba1 O2 2.950(6) 2_546 ?
Ba1 O3 3.191(4) . ?
Ba1 C16 3.248(4) 2_546 ?
Ba1 Ba1 4.6271(2) 2_546 ?
Ba1 Ba1 4.6271(2) 2_556 ?
Cl1 C9 1.738(7) . ?
Cl2 C1 1.749(7) . ?
O1 C16 1.281(11) . ?
O1 Ba1 2.811(5) 2_556 ?
O2 C16 1.222(12) . ?
O2 Ba1 2.708(7) 1_565 ?
O2 Ba1 2.950(6) 2_556 ?
O3 C4 1.371(7) . ?
O3 C7 1.440(7) . ?
O4 C8 1.255(8) . ?
O5 C8 1.256(8) . ?
O5 Ba1 2.703(5) 1_455 ?
O6 C12 1.385(8) . ?
O6 C15 1.412(9) . ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
O1W' H1WD 0.9600 . ?
O1W' H1WE 0.9600 . ?
C1 C2 1.355(12) . ?
C1 C6 1.371(13) . ?
C2 C3 1.395(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(9) . ?
C5 C6 1.372(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.500(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.346(12) . ?
C9 C14 1.364(13) . ?
C10 C11 1.401(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(10) . ?
C13 C14 1.385(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C15 1.516(7) . ?
C16 Ba1 3.248(4) 2_556 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
O4 Ba1 O5 129.31(15) . 1_655 ?
O4 Ba1 O2 78.9(3) . 1_545 ?
O5 Ba1 O2 109.4(2) 1_655 1_545 ?
O4 Ba1 O1W 152.7(4) . . ?
O5 Ba1 O1W 77.8(4) 1_655 . ?
O2 Ba1 O1W 89.5(4) 1_545 . ?
O4 Ba1 O1 78.3(2) . . ?
O5 Ba1 O1 81.26(18) 1_655 . ?
O2 Ba1 O1 156.54(18) 1_545 . ?
O1W Ba1 O1 113.6(4) . . ?
O4 Ba1 O1 80.62(18) . 2_546 ?
O5 Ba1 O1 149.95(18) 1_655 2_546 ?
O2 Ba1 O1 69.61(16) 1_545 2_546 ?
O1W Ba1 O1 72.2(4) . 2_546 ?
O1 Ba1 O1 111.81(12) . 2_546 ?
O4 Ba1 O1W' 145.7(4) . . ?
O5 Ba1 O1W' 70.3(3) 1_655 . ?
O2 Ba1 O1W' 67.3(4) 1_545 . ?
O1 Ba1 O1W' 135.9(3) . . ?
O1 Ba1 O1W' 82.6(4) 2_546 . ?
O4 Ba1 O2 77.1(2) . 2_546 ?
O5 Ba1 O2 134.0(2) 1_655 2_546 ?
O2 Ba1 O2 112.78(16) 1_545 2_546 ?
O1W Ba1 O2 85.0(4) . 2_546 ?
O1 Ba1 O2 67.13(15) . 2_546 ?
O1 Ba1 O2 45.06(12) 2_546 2_546 ?
O1W' Ba1 O2 110.5(4) . 2_546 ?
O4 Ba1 O3 52.64(12) . . ?
O5 Ba1 O3 76.74(13) 1_655 . ?
O2 Ba1 O3 92.82(19) 1_545 . ?
O1W Ba1 O3 153.7(4) . . ?
O1 Ba1 O3 68.74(15) . . ?
O1 Ba1 O3 132.83(15) 2_546 . ?
O1W' Ba1 O3 131.7(4) . . ?
O2 Ba1 O3 117.81(18) 2_546 . ?
O4 Ba1 C16 77.89(12) . 2_546 ?
O5 Ba1 C16 147.44(19) 1_655 2_546 ?
O2 Ba1 C16 91.6(2) 1_545 2_546 ?
O1W Ba1 C16 77.9(4) . 2_546 ?
O1 Ba1 C16 89.0(2) . 2_546 ?
O1 Ba1 C16 23.0(2) 2_546 2_546 ?
O1W' Ba1 C16 97.2(4) . 2_546 ?
O2 Ba1 C16 22.1(2) 2_546 2_546 ?
O3 Ba1 C16 128.18(12) . 2_546 ?
O4 Ba1 Ba1 73.76(15) . 2_546 ?
O5 Ba1 Ba1 140.91(14) 1_655 2_546 ?
O2 Ba1 Ba1 36.90(12) 1_545 2_546 ?
O1W Ba1 Ba1 82.1(4) . 2_546 ?
O1 Ba1 Ba1 137.77(11) . 2_546 ?
O1 Ba1 Ba1 33.07(12) 2_546 2_546 ?
O1W' Ba1 Ba1 75.9(3) . 2_546 ?
O2 Ba1 Ba1 76.12(13) 2_546 2_546 ?
O3 Ba1 Ba1 114.48(9) . 2_546 ?
C16 Ba1 Ba1 54.8(2) 2_546 2_546 ?
O4 Ba1 Ba1 78.84(16) . 2_556 ?
O5 Ba1 Ba1 107.08(15) 1_655 2_556 ?
O2 Ba1 Ba1 143.50(13) 1_545 2_556 ?
O1W Ba1 Ba1 97.4(4) . 2_556 ?
O1 Ba1 Ba1 34.03(11) . 2_556 ?
O1 Ba1 Ba1 78.50(12) 2_546 2_556 ?
O1W' Ba1 Ba1 126.4(4) . 2_556 ?
O2 Ba1 Ba1 33.44(13) 2_546 2_556 ?
O3 Ba1 Ba1 96.20(8) . 2_556 ?
C16 Ba1 Ba1 55.5(2) 2_546 2_556 ?
Ba1 Ba1 Ba1 108.513(9) 2_546 2_556 ?
C16 O1 Ba1 141.0(5) . . ?
C16 O1 Ba1 98.0(4) . 2_556 ?
Ba1 O1 Ba1 112.89(19) . 2_556 ?
C16 O2 Ba1 157.5(5) . 1_565 ?
C16 O2 Ba1 92.8(4) . 2_556 ?
Ba1 O2 Ba1 109.66(19) 1_565 2_556 ?
C4 O3 C7 116.2(5) . . ?
C4 O3 Ba1 131.4(3) . . ?
C7 O3 Ba1 110.9(3) . . ?
C8 O4 Ba1 131.7(5) . . ?
C8 O5 Ba1 139.0(5) . 1_455 ?
C12 O6 C15 116.3(5) . . ?
Ba1 O1W H1WA 110.2 . . ?
Ba1 O1W H1WB 109.1 . . ?
H1WA O1W H1WB 109.5 . . ?
Ba1 O1W' H1WD 109.6 . . ?
Ba1 O1W' H1WE 109.0 . . ?
H1WD O1W' H1WE 109.5 . . ?
C2 C1 C6 121.0(7) . . ?
C2 C1 Cl2 120.0(7) . . ?
C6 C1 Cl2 119.0(6) . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.0(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 O3 126.1(6) . . ?
C3 C4 C5 119.9(6) . . ?
O3 C4 C5 114.0(6) . . ?
C6 C5 C4 118.5(8) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 120.8(8) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O3 C7 C8 109.8(5) . . ?
O3 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
O3 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O4 C8 O5 125.2(6) . . ?
O4 C8 C7 120.2(5) . . ?
O5 C8 C7 114.6(6) . . ?
C10 C9 C14 121.5(7) . . ?
C10 C9 Cl1 120.0(7) . . ?
C14 C9 Cl1 118.5(6) . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.0(8) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 O6 124.7(6) . . ?
C11 C12 C13 120.1(6) . . ?
O6 C12 C13 115.2(6) . . ?
C14 C13 C12 119.1(8) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C9 C14 C13 119.9(8) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O2 C16 O1 124.1(4) . . ?
O2 C16 C15 120.3(8) . . ?
O1 C16 C15 115.6(9) . . ?
O2 C16 Ba1 65.1(3) . 2_556 ?
O1 C16 Ba1 59.0(3) . 2_556 ?
C15 C16 Ba1 174.1(7) . 2_556 ?
O6 C15 C16 108.9(6) . . ?
O6 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O6 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?

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
C6 C1 C2 C3 0.6(14) . . . . ?
Cl2 C1 C2 C3 178.3(7) . . . . ?
C1 C2 C3 C4 -0.3(14) . . . . ?
C2 C3 C4 O3 179.8(8) . . . . ?
C2 C3 C4 C5 1.2(13) . . . . ?
C7 O3 C4 C3 -8.6(10) . . . . ?
Ba1 O3 C4 C3 156.4(6) . . . . ?
C7 O3 C4 C5 170.1(8) . . . . ?
Ba1 O3 C4 C5 -24.8(10) . . . . ?
C3 C4 C5 C6 -2.2(16) . . . . ?
O3 C4 C5 C6 179.0(9) . . . . ?
C4 C5 C6 C1 2.5(18) . . . . ?
C2 C1 C6 C5 -1.7(17) . . . . ?
Cl2 C1 C6 C5 -179.4(9) . . . . ?
C4 O3 C7 C8 -161.9(5) . . . . ?
Ba1 O3 C7 C8 30.0(6) . . . . ?
Ba1 O4 C8 O5 147.0(6) . . . . ?
Ba1 O4 C8 C7 -31.1(10) . . . . ?
Ba1 O5 C8 O4 15.9(13) 1_455 . . . ?
Ba1 O5 C8 C7 -165.8(6) 1_455 . . . ?
O3 C7 C8 O4 -7.8(9) . . . . ?
O3 C7 C8 O5 173.8(6) . . . . ?
C14 C9 C10 C11 0.4(16) . . . . ?
Cl1 C9 C10 C11 179.0(8) . . . . ?
C9 C10 C11 C12 -3.6(16) . . . . ?
C10 C11 C12 O6 -175.1(8) . . . . ?
C10 C11 C12 C13 6.3(15) . . . . ?
C15 O6 C12 C11 -20.3(12) . . . . ?
C15 O6 C12 C13 158.4(7) . . . . ?
C11 C12 C13 C14 -5.7(12) . . . . ?
O6 C12 C13 C14 175.5(7) . . . . ?
C10 C9 C14 C13 0.2(14) . . . . ?
Cl1 C9 C14 C13 -178.5(7) . . . . ?
C12 C13 C14 C9 2.5(12) . . . . ?
Ba1 O2 C16 O1 -177.0(14) 1_565 . . . ?
Ba1 O2 C16 O1 0.0(6) 2_556 . . . ?
Ba1 O2 C16 C15 6(2) 1_565 . . . ?
Ba1 O2 C16 C15 -177.3(4) 2_556 . . . ?
Ba1 O2 C16 Ba1 -176.9(18) 1_565 . . 2_556 ?
Ba1 O1 C16 O2 143.0(8) . . . . ?
Ba1 O1 C16 O2 0.0(6) 2_556 . . . ?
Ba1 O1 C16 C15 -39.7(9) . . . . ?
Ba1 O1 C16 C15 177.4(4) 2_556 . . . ?
Ba1 O1 C16 Ba1 142.9(8) . . . 2_556 ?
C12 O6 C15 C16 -176.7(6) . . . . ?
O2 C16 C15 O6 -35.1(9) . . . . ?
O1 C16 C15 O6 147.5(6) . . . . ?

_refine_diff_density_max         1.222
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_21
_database_code_depnum_ccdc_archive 'CCDC 1546824'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-05 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            'C16 H14 Cl2 O7 Sr'
_chemical_formula_weight         476.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.4624(6)
_cell_length_b                   7.1964(7)
_cell_length_c                   38.762(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.8980(10)
_cell_angle_gamma                90
_cell_volume                     1802.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4746
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.57

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.324
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11931
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.051
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4182
_reflns_number_gt                3434
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0896P)²+3.1068P] 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         4182
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_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
Sr1 Sr 0.91465(5) 0.25011(5) 0.02467(2) 0.01818(14) Uani 1 1 d . . . . .
Cl1 Cl 0.7094(3) 0.3152(3) 0.22920(4) 0.0631(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2159(3) 0.8660(3) 0.22082(4) 0.0664(5) Uani 1 1 d . . . . .
O1 O 1.2973(5) 0.2235(5) 0.03617(9) 0.0382(9) Uani 1 1 d . . . . .
O2 O 1.5995(4) 0.3246(5) 0.05731(8) 0.0305(7) Uani 1 1 d . . . . .
O3 O 1.1012(4) 0.3196(5) 0.09336(7) 0.0248(6) Uani 1 1 d . . . . .
O4 O 0.9599(5) 0.6025(4) 0.03229(8) 0.0276(7) Uani 1 1 d . . . . .
O5 O 0.9087(5) 0.9054(4) 0.03482(8) 0.0283(7) Uani 1 1 d . . . . .
O6 O 0.6406(5) 0.8392(5) 0.08819(8) 0.0327(7) Uani 1 1 d . . . . .
O1W O 0.6030(6) 0.1970(7) -0.01618(10) 0.0477(10) Uani 1 1 d . . . . .
H1WA H 0.4828 0.1692 -0.0029 0.057 Uiso 1 1 d R U . . .
H1WB H 0.6319 0.0946 -0.0312 0.057 Uiso 1 1 d R U . . .
C1 C 1.4075(6) 0.3040(6) 0.05843(11) 0.0217(8) Uani 1 1 d . . . . .
C2 C 1.3096(6) 0.3836(6) 0.09033(11) 0.0264(9) Uani 1 1 d . . . . .
H2A H 1.3893 0.3464 0.1106 0.032 Uiso 1 1 calc R U . . .
H2B H 1.3108 0.5182 0.0891 0.032 Uiso 1 1 calc R U . . .
C3 C 1.0186(6) 0.3274(6) 0.12609(10) 0.0222(8) Uani 1 1 d . . . . .
C4 C 1.1108(7) 0.4164(7) 0.15405(12) 0.0316(10) Uani 1 1 d . . . . .
H4 H 1.2353 0.4792 0.1514 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8305(7) 0.2388(6) 0.12982(12) 0.0302(10) Uani 1 1 d . . . . .
H5 H 0.7677 0.1820 0.1108 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0175(9) 0.4119(8) 0.18599(13) 0.0404(12) Uani 1 1 d . . . . .
H6 H 1.0795 0.4699 0.2049 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7343(8) 0.2333(7) 0.16148(14) 0.0357(11) Uani 1 1 d . . . . .
H7 H 0.6081 0.1731 0.1640 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8312(8) 0.3202(7) 0.18934(12) 0.0345(10) Uani 1 1 d . . . . .
C9 C 0.8976(7) 0.7461(5) 0.04733(11) 0.0214(8) Uani 1 1 d . . . . .
C10 C 0.8119(7) 0.7194(5) 0.08333(11) 0.0230(9) Uani 1 1 d . . . . .
H10A H 0.7690 0.5913 0.0863 0.028 Uiso 1 1 calc R U . . .
H10B H 0.9188 0.7464 0.1005 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5477(7) 0.8320(6) 0.11963(10) 0.0245(9) Uani 1 1 d . . . . .
C12 C 0.6350(9) 0.7522(7) 0.14912(13) 0.0354(11) Uani 1 1 d . . . . .
H12 H 0.7619 0.6918 0.1480 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3523(7) 0.9137(7) 0.12129(12) 0.0335(10) Uani 1 1 d . . . . .
H13 H 0.2898 0.9618 0.1014 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5312(9) 0.7635(7) 0.18026(13) 0.0392(12) Uani 1 1 d . . . . .
H14 H 0.5897 0.7120 0.2001 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2521(8) 0.9230(7) 0.15232(13) 0.0353(11) Uani 1 1 d . . . . .
H15 H 0.1224 0.9786 0.1535 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3432(8) 0.8502(7) 0.18162(13) 0.0359(11) Uani 1 1 d . . . . .


_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
Sr1 O2 2.473(3) 1_455 ?
Sr1 O5 2.512(3) 1_545 ?
Sr1 O1 2.513(3) . ?
Sr1 O4 2.570(3) . ?
Sr1 O1W 2.571(4) . ?
Sr1 O4 2.591(3) 3_765 ?
Sr1 O5 2.820(3) 3_765 ?
Sr1 O3 2.948(3) . ?
Sr1 C9 3.061(4) 3_765 ?
Sr1 Sr1 4.2281(7) 3_765 ?
Sr1 Sr1 4.2309(7) 3_755 ?
Cl1 C8 1.746(5) . ?
Cl2 C16 1.743(5) . ?
O1 C1 1.252(6) . ?
O2 C1 1.251(5) . ?
O2 Sr1 2.473(3) 1_655 ?
O3 C3 1.385(5) . ?
O3 C2 1.430(5) . ?
O4 C9 1.255(5) . ?
O4 Sr1 2.591(3) 3_765 ?
O5 C9 1.247(5) . ?
O5 Sr1 2.512(3) 1_565 ?
O5 Sr1 2.821(3) 3_765 ?
O6 C11 1.368(5) . ?
O6 C10 1.418(5) . ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
C1 C2 1.510(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.382(6) . ?
C3 C4 1.386(6) . ?
C4 C6 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C7 1.385(7) . ?
C5 H5 0.9300 . ?
C6 C8 1.380(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(8) . ?
C7 H7 0.9300 . ?
C9 C10 1.522(6) . ?
C9 Sr1 3.061(4) 3_765 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.391(6) . ?
C11 C13 1.395(6) . ?
C12 C14 1.393(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.377(6) . ?
C13 H13 0.9300 . ?
C14 C16 1.368(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9300 . ?

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 Sr1 O5 96.84(11) 1_455 1_545 ?
O2 Sr1 O1 137.88(11) 1_455 . ?
O5 Sr1 O1 85.09(11) 1_545 . ?
O2 Sr1 O4 79.66(10) 1_455 . ?
O5 Sr1 O4 163.49(11) 1_545 . ?
O1 Sr1 O4 86.85(11) . . ?
O2 Sr1 O1W 72.77(11) 1_455 . ?
O5 Sr1 O1W 86.32(13) 1_545 . ?
O1 Sr1 O1W 148.99(12) . . ?
O4 Sr1 O1W 107.70(13) . . ?
O2 Sr1 O4 128.21(11) 1_455 3_765 ?
O5 Sr1 O4 122.90(9) 1_545 3_765 ?
O1 Sr1 O4 82.08(11) . 3_765 ?
O4 Sr1 O4 69.97(11) . 3_765 ?
O1W Sr1 O4 77.79(12) . 3_765 ?
O2 Sr1 O5 148.35(10) 1_455 3_765 ?
O5 Sr1 O5 75.13(10) 1_545 3_765 ?
O1 Sr1 O5 72.84(10) . 3_765 ?
O4 Sr1 O5 116.03(9) . 3_765 ?
O1W Sr1 O5 76.16(11) . 3_765 ?
O4 Sr1 O5 47.90(9) 3_765 3_765 ?
O2 Sr1 O3 80.19(9) 1_455 . ?
O5 Sr1 O3 91.91(10) 1_545 . ?
O1 Sr1 O3 57.69(10) . . ?
O4 Sr1 O3 71.61(10) . . ?
O1W Sr1 O3 152.46(10) . . ?
O4 Sr1 O3 124.83(9) 3_765 . ?
O5 Sr1 O3 129.84(9) 3_765 . ?
O2 Sr1 C9 143.70(11) 1_455 3_765 ?
O5 Sr1 C9 99.13(10) 1_545 3_765 ?
O1 Sr1 C9 76.08(12) . 3_765 ?
O4 Sr1 C9 92.87(9) . 3_765 ?
O1W Sr1 C9 75.97(12) . 3_765 ?
O4 Sr1 C9 23.86(10) 3_765 3_765 ?
O5 Sr1 C9 24.05(9) 3_765 3_765 ?
O3 Sr1 C9 131.28(9) . 3_765 ?
O2 Sr1 Sr1 105.66(8) 1_455 3_765 ?
O5 Sr1 Sr1 156.28(7) 1_545 3_765 ?
O1 Sr1 Sr1 83.23(9) . 3_765 ?
O4 Sr1 Sr1 35.15(6) . 3_765 ?
O1W Sr1 Sr1 93.16(11) . 3_765 ?
O4 Sr1 Sr1 34.82(7) 3_765 3_765 ?
O5 Sr1 Sr1 81.71(6) 3_765 3_765 ?
O3 Sr1 Sr1 99.11(6) . 3_765 ?
C9 Sr1 Sr1 57.99(7) 3_765 3_765 ?
O2 Sr1 Sr1 129.66(8) 1_455 3_755 ?
O5 Sr1 Sr1 40.11(7) 1_545 3_755 ?
O1 Sr1 Sr1 75.67(8) . 3_755 ?
O4 Sr1 Sr1 149.52(6) . 3_755 ?
O1W Sr1 Sr1 78.61(10) . 3_755 ?
O4 Sr1 Sr1 82.85(7) 3_765 3_755 ?
O5 Sr1 Sr1 35.02(6) 3_765 3_755 ?
O3 Sr1 Sr1 116.55(6) . 3_755 ?
C9 Sr1 Sr1 59.03(7) 3_765 3_755 ?
Sr1 Sr1 Sr1 116.583(17) 3_765 3_755 ?
C1 O1 Sr1 129.4(3) . . ?
C1 O2 Sr1 144.8(3) . 1_655 ?
C3 O3 C2 116.1(3) . . ?
C3 O3 Sr1 132.5(2) . . ?
C2 O3 Sr1 110.6(2) . . ?
C9 O4 Sr1 146.0(3) . . ?
C9 O4 Sr1 99.5(2) . 3_765 ?
Sr1 O4 Sr1 110.03(11) . 3_765 ?
C9 O5 Sr1 165.8(3) . 1_565 ?
C9 O5 Sr1 88.8(2) . 3_765 ?
Sr1 O5 Sr1 104.86(10) 1_565 3_765 ?
C11 O6 C10 116.7(3) . . ?
Sr1 O1W H1WA 109.4 . . ?
Sr1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?
O2 C1 O1 125.8(4) . . ?
O2 C1 C2 114.3(4) . . ?
O1 C1 C2 119.9(4) . . ?
O3 C2 C1 110.7(3) . . ?
O3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C5 C3 O3 115.4(4) . . ?
C5 C3 C4 120.0(4) . . ?
O3 C3 C4 124.6(4) . . ?
C3 C4 C6 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C6 C4 H4 120.0 . . ?
C3 C5 C7 120.9(5) . . ?
C3 C5 H5 119.6 . . ?
C7 C5 H5 119.6 . . ?
C8 C6 C4 119.2(5) . . ?
C8 C6 H6 120.4 . . ?
C4 C6 H6 120.4 . . ?
C5 C7 C8 118.2(5) . . ?
C5 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C6 C8 C7 121.7(4) . . ?
C6 C8 Cl1 119.9(4) . . ?
C7 C8 Cl1 118.3(4) . . ?
O5 C9 O4 123.7(4) . . ?
O5 C9 C10 119.8(3) . . ?
O4 C9 C10 116.5(3) . . ?
O5 C9 Sr1 67.1(2) . 3_765 ?
O4 C9 Sr1 56.6(2) . 3_765 ?
C10 C9 Sr1 173.0(3) . 3_765 ?
O6 C10 C9 109.9(3) . . ?
O6 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O6 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O6 C11 C12 124.7(4) . . ?
O6 C11 C13 115.8(4) . . ?
C12 C11 C13 119.5(4) . . ?
C11 C12 C14 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C14 C12 H12 120.2 . . ?
C15 C13 C11 120.0(4) . . ?
C15 C13 H13 120.0 . . ?
C11 C13 H13 120.0 . . ?
C16 C14 C12 120.0(5) . . ?
C16 C14 H14 120.0 . . ?
C12 C14 H14 120.0 . . ?
C16 C15 C13 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C13 C15 H15 119.9 . . ?
C14 C16 C15 120.7(4) . . ?
C14 C16 Cl2 119.7(4) . . ?
C15 C16 Cl2 119.6(4) . . ?

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
Sr1 O2 C1 O1 -3.9(9) 1_655 . . . ?
Sr1 O2 C1 C2 175.0(4) 1_655 . . . ?
Sr1 O1 C1 O2 -159.6(4) . . . . ?
Sr1 O1 C1 C2 21.6(6) . . . . ?
C3 O3 C2 C1 158.6(4) . . . . ?
Sr1 O3 C2 C1 -30.1(4) . . . . ?
O2 C1 C2 O3 -167.3(4) . . . . ?
O1 C1 C2 O3 11.7(6) . . . . ?
C2 O3 C3 C5 -170.2(4) . . . . ?
Sr1 O3 C3 C5 20.9(6) . . . . ?
C2 O3 C3 C4 10.1(6) . . . . ?
Sr1 O3 C3 C4 -158.9(3) . . . . ?
C5 C3 C4 C6 1.9(7) . . . . ?
O3 C3 C4 C6 -178.4(4) . . . . ?
O3 C3 C5 C7 178.6(4) . . . . ?
C4 C3 C5 C7 -1.7(7) . . . . ?
C3 C4 C6 C8 -0.9(8) . . . . ?
C3 C5 C7 C8 0.3(7) . . . . ?
C4 C6 C8 C7 -0.4(8) . . . . ?
C4 C6 C8 Cl1 -179.2(4) . . . . ?
C5 C7 C8 C6 0.7(8) . . . . ?
C5 C7 C8 Cl1 179.5(4) . . . . ?
Sr1 O5 C9 O4 -164.4(9) 1_565 . . . ?
Sr1 O5 C9 O4 1.1(4) 3_765 . . . ?
Sr1 O5 C9 C10 13.2(15) 1_565 . . . ?
Sr1 O5 C9 C10 178.8(4) 3_765 . . . ?
Sr1 O5 C9 Sr1 -165.5(12) 1_565 . . 3_765 ?
Sr1 O4 C9 O5 -151.7(3) . . . . ?
Sr1 O4 C9 O5 -1.2(5) 3_765 . . . ?
Sr1 O4 C9 C10 30.6(7) . . . . ?
Sr1 O4 C9 C10 -179.0(3) 3_765 . . . ?
Sr1 O4 C9 Sr1 -150.4(6) . . . 3_765 ?
C11 O6 C10 C9 -179.5(4) . . . . ?
O5 C9 C10 O6 39.8(6) . . . . ?
O4 C9 C10 O6 -142.4(4) . . . . ?
C10 O6 C11 C12 16.0(6) . . . . ?
C10 O6 C11 C13 -164.7(4) . . . . ?
O6 C11 C12 C14 176.0(5) . . . . ?
C13 C11 C12 C14 -3.3(7) . . . . ?
O6 C11 C13 C15 -176.2(4) . . . . ?
C12 C11 C13 C15 3.2(7) . . . . ?
C11 C12 C14 C16 0.9(8) . . . . ?
C11 C13 C15 C16 -0.7(7) . . . . ?
C12 C14 C16 C15 1.6(8) . . . . ?
C12 C14 C16 Cl2 -179.2(4) . . . . ?
C13 C15 C16 C14 -1.8(8) . . . . ?
C13 C15 C16 Cl2 179.1(4) . . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.238

####################################################################### 
# 
# 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_cl9
_database_code_depnum_ccdc_archive 'CCDC 1546821'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-05 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            'C16 H16 Ba Cl2 O8'
_chemical_formula_weight         544.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.999(3)
_cell_length_b                   7.7090(14)
_cell_length_c                   13.979(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.294(3)
_cell_angle_gamma                90
_cell_volume                     1830.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7790
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.60

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.504
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11874
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.398
_diffrn_reflns_theta_max         27.646
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4225
_reflns_number_gt                3964
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0672P)²+0.5946P] 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         4225
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_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
Ba1 Ba 0.03091(2) 0.76838(3) 0.18837(2) 0.01355(10) Uani 1 1 d . . . . .
C1 C 0.39946(18) 1.3281(5) 0.1181(2) 0.0220(7) Uani 1 1 d . . . . .
C2 C 0.46886(19) 1.4193(5) 0.1362(3) 0.0283(8) Uani 1 1 d . . . . .
H2 H 0.5051 1.4294 0.0884 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4846(2) 1.4949(5) 0.2242(3) 0.0322(8) Uani 1 1 d . . . . .
H3 H 0.5311 1.5565 0.2360 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4303(2) 1.4778(5) 0.2948(3) 0.0304(8) Uani 1 1 d . . . . .
H4 H 0.4407 1.5269 0.3548 0.036 Uiso 1 1 calc R U . . .
C5 C 0.36037(19) 1.3879(5) 0.2770(2) 0.0257(7) Uani 1 1 d . . . . .
H5 H 0.3244 1.3779 0.3250 0.031 Uiso 1 1 calc R U . . .
C6 C 0.34361(18) 1.3130(5) 0.1882(2) 0.0197(6) Uani 1 1 d . . . . .
C7 C 0.2186(2) 1.2150(5) 0.2350(3) 0.0244(8) Uani 1 1 d . . . . .
H7A H 0.1997 1.3311 0.2478 0.029 Uiso 1 1 calc R U . . .
H7B H 0.2430 1.1700 0.2938 0.029 Uiso 1 1 calc R U . . .
C8 C 0.14954(18) 1.1011(4) 0.2050(2) 0.0181(6) Uani 1 1 d . . . . .
C9 C 0.2707(2) 0.7155(5) 0.1388(3) 0.0212(7) Uani 1 1 d . . . . .
C10 C 0.3439(2) 0.7895(5) 0.1252(3) 0.0297(8) Uani 1 1 d . . . . .
H10 H 0.3707 0.8477 0.1749 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3764(3) 0.7745(6) 0.0350(4) 0.0355(10) Uani 1 1 d . . . . .
H11 H 0.4253 0.8237 0.0244 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3371(2) 0.6887(6) -0.0368(3) 0.0319(8) Uani 1 1 d . . . . .
H12 H 0.3599 0.6772 -0.0958 0.038 Uiso 1 1 calc R U . . .
C13 C 0.26304(19) 0.6177(5) -0.0235(2) 0.0255(7) Uani 1 1 d . . . . .
H13 H 0.2364 0.5608 -0.0737 0.031 Uiso 1 1 calc R U . . .
C14 C 0.22921(17) 0.6318(4) 0.0643(2) 0.0182(6) Uani 1 1 d . . . . .
C15 C 0.12295(18) 0.4449(4) 0.0180(2) 0.0185(6) Uani 1 1 d . . . . .
H15A H 0.1609 0.3543 0.0058 0.022 Uiso 1 1 calc R U . . .
H15B H 0.1089 0.5014 -0.0422 0.022 Uiso 1 1 calc R U . . .
C16 C 0.05010(16) 0.3664(4) 0.0602(2) 0.0142(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38272(8) 1.23620(15) 0.00615(9) 0.0404(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22983(6) 0.72657(12) 0.25037(7) 0.0280(2) Uani 1 1 d . . . . .
O1 O 0.27570(17) 1.2236(3) 0.1640(2) 0.0268(6) Uani 1 1 d . . . . .
O2 O 0.14336(14) 1.0300(3) 0.12529(16) 0.0253(5) Uani 1 1 d . . . . .
O3 O 0.09972(13) 1.0827(3) 0.26996(16) 0.0229(5) Uani 1 1 d . . . . .
O4 O 0.15684(13) 0.5687(3) 0.08414(16) 0.0228(5) Uani 1 1 d . . . . .
O5 O 0.01085(16) 0.2675(3) 0.00505(18) 0.0212(5) Uani 1 1 d . . . . .
O6 O 0.03413(13) 0.4046(3) 0.14442(14) 0.0200(5) Uani 1 1 d . . . . .
O1W O 0.06403(13) 0.5631(3) 0.35855(15) 0.0230(5) Uani 1 1 d . . . . .
H1WA H 0.1194 0.5333 0.3661 0.028 Uiso 1 1 d R U . . .
H1WB H 0.0472 0.6209 0.4159 0.028 Uiso 1 1 d R U . . .
O2W O 0.20345(15) 0.4617(4) 0.44846(18) 0.0351(7) Uani 1 1 d . . . . .
H2WA H 0.2532 0.4720 0.4550 0.042 Uiso 1 1 d R U . . .
H2WB H 0.1914 0.5481 0.4921 0.042 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
Ba1 O3 2.724(2) 2_545 ?
Ba1 O5 2.782(3) 3_565 ?
Ba1 O6 2.828(2) 2 ?
Ba1 O1W 2.848(2) 2 ?
Ba1 O6 2.872(2) . ?
Ba1 O1W 2.894(2) . ?
Ba1 O3 2.904(2) . ?
Ba1 O2 2.938(2) . ?
Ba1 O4 3.054(2) . ?
Ba1 C8 3.265(3) . ?
Ba1 Cl2 3.4719(12) . ?
Ba1 Ba1 4.3676(7) 2_545 ?
C1 C2 1.388(5) . ?
C1 C6 1.397(4) . ?
C1 Cl1 1.731(3) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 O1 1.375(4) . ?
C7 O1 1.418(4) . ?
C7 C8 1.511(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.243(4) . ?
C8 O3 1.274(4) . ?
C9 C10 1.388(5) . ?
C9 C14 1.393(5) . ?
C9 Cl2 1.735(4) . ?
C10 C11 1.402(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.356(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 O4 1.362(4) . ?
C15 O4 1.433(4) . ?
C15 C16 1.519(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O6 1.253(3) . ?
C16 O5 1.257(4) . ?
O3 Ba1 2.724(2) 2 ?
O5 Ba1 2.782(3) 3_565 ?
O6 Ba1 2.828(2) 2_545 ?
O1W Ba1 2.848(2) 2_545 ?
O1W H1WA 0.9700 . ?
O1W H1WB 0.9700 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.9315 . ?

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 Ba1 O5 88.69(7) 2_545 3_565 ?
O3 Ba1 O6 70.69(7) 2_545 2 ?
O5 Ba1 O6 138.37(7) 3_565 2 ?
O3 Ba1 O1W 90.52(7) 2_545 2 ?
O5 Ba1 O1W 74.65(7) 3_565 2 ?
O6 Ba1 O1W 69.96(6) 2 2 ?
O3 Ba1 O6 63.61(6) 2_545 . ?
O5 Ba1 O6 72.62(6) 3_565 . ?
O6 Ba1 O6 123.43(6) 2 . ?
O1W Ba1 O6 138.17(7) 2 . ?
O3 Ba1 O1W 70.75(7) 2_545 . ?
O5 Ba1 O1W 141.12(7) 3_565 . ?
O6 Ba1 O1W 65.99(7) 2 . ?
O1W Ba1 O1W 135.67(4) 2 . ?
O6 Ba1 O1W 68.73(6) . . ?
O3 Ba1 O3 132.32(4) 2_545 . ?
O5 Ba1 O3 123.22(7) 3_565 . ?
O6 Ba1 O3 61.97(6) 2 . ?
O1W Ba1 O3 68.92(7) 2 . ?
O6 Ba1 O3 152.62(6) . . ?
O1W Ba1 O3 94.09(7) . . ?
O3 Ba1 O2 166.01(7) 2_545 . ?
O5 Ba1 O2 85.43(7) 3_565 . ?
O6 Ba1 O2 105.89(7) 2 . ?
O1W Ba1 O2 75.69(7) 2 . ?
O6 Ba1 O2 126.00(6) . . ?
O1W Ba1 O2 120.97(7) . . ?
O3 Ba1 O2 44.65(6) . . ?
O3 Ba1 O4 115.48(7) 2_545 . ?
O5 Ba1 O4 69.06(7) 3_565 . ?
O6 Ba1 O4 152.43(6) 2 . ?
O1W Ba1 O4 133.93(6) 2 . ?
O6 Ba1 O4 52.12(6) . . ?
O1W Ba1 O4 89.98(7) . . ?
O3 Ba1 O4 109.20(6) . . ?
O2 Ba1 O4 74.08(7) . . ?
O3 Ba1 C8 154.65(7) 2_545 . ?
O5 Ba1 C8 106.28(7) 3_565 . ?
O6 Ba1 C8 84.84(7) 2 . ?
O1W Ba1 C8 74.48(8) 2 . ?
O6 Ba1 C8 139.94(7) . . ?
O1W Ba1 C8 105.76(7) . . ?
O3 Ba1 C8 22.88(7) . . ?
O2 Ba1 C8 22.32(7) . . ?
O4 Ba1 C8 89.27(7) . . ?
O3 Ba1 Cl2 133.78(5) 2_545 . ?
O5 Ba1 Cl2 116.20(6) 3_565 . ?
O6 Ba1 Cl2 103.72(5) 2 . ?
O1W Ba1 Cl2 131.97(5) 2 . ?
O6 Ba1 Cl2 86.33(5) . . ?
O1W Ba1 Cl2 65.70(5) . . ?
O3 Ba1 Cl2 66.83(5) . . ?
O2 Ba1 Cl2 59.99(5) . . ?
O4 Ba1 Cl2 51.53(5) . . ?
C8 Ba1 Cl2 57.49(6) . . ?
O3 Ba1 Ba1 40.62(5) 2_545 2_545 ?
O5 Ba1 Ba1 103.86(5) 3_565 2_545 ?
O6 Ba1 Ba1 83.88(5) 2 2_545 ?
O1W Ba1 Ba1 130.68(5) 2 2_545 ?
O6 Ba1 Ba1 39.61(4) . 2_545 ?
O1W Ba1 Ba1 40.09(5) . 2_545 ?
O3 Ba1 Ba1 132.92(5) . 2_545 ?
O2 Ba1 Ba1 153.36(5) . 2_545 ?
O4 Ba1 Ba1 85.86(5) . 2_545 ?
C8 Ba1 Ba1 145.36(5) . 2_545 ?
Cl2 Ba1 Ba1 93.837(18) . 2_545 ?
C2 C1 C6 120.7(3) . . ?
C2 C1 Cl1 118.7(3) . . ?
C6 C1 Cl1 120.6(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
O1 C6 C5 124.7(3) . . ?
O1 C6 C1 117.1(3) . . ?
C5 C6 C1 118.1(3) . . ?
O1 C7 C8 112.3(3) . . ?
O1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
O1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 O3 123.7(3) . . ?
O2 C8 C7 122.8(3) . . ?
O3 C8 C7 113.5(3) . . ?
O2 C8 Ba1 63.89(17) . . ?
O3 C8 Ba1 62.44(17) . . ?
C7 C8 Ba1 161.2(2) . . ?
C10 C9 C14 121.2(4) . . ?
C10 C9 Cl2 119.7(3) . . ?
C14 C9 Cl2 119.1(3) . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O4 C14 C13 124.4(3) . . ?
O4 C14 C9 116.6(3) . . ?
C13 C14 C9 119.0(3) . . ?
O4 C15 C16 109.1(2) . . ?
O4 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O4 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O6 C16 O5 126.1(3) . . ?
O6 C16 C15 118.8(3) . . ?
O5 C16 C15 115.1(3) . . ?
C9 Cl2 Ba1 101.62(13) . . ?
C6 O1 C7 116.3(3) . . ?
C8 O2 Ba1 93.79(19) . . ?
C8 O3 Ba1 131.7(2) . 2 ?
C8 O3 Ba1 94.68(19) . . ?
Ba1 O3 Ba1 101.73(7) 2 . ?
C14 O4 C15 116.7(2) . . ?
C14 O4 Ba1 125.0(2) . . ?
C15 O4 Ba1 111.83(16) . . ?
C16 O5 Ba1 139.9(2) . 3_565 ?
C16 O6 Ba1 142.7(2) . 2_545 ?
C16 O6 Ba1 115.91(19) . . ?
Ba1 O6 Ba1 100.04(6) 2_545 . ?
Ba1 O1W Ba1 99.04(7) 2_545 . ?
Ba1 O1W H1WA 112.0 2_545 . ?
Ba1 O1W H1WA 112.0 . . ?
Ba1 O1W H1WB 111.9 2_545 . ?
Ba1 O1W H1WB 112.0 . . ?
H1WA O1W H1WB 109.6 . . ?
H2WA O2W H2WB 96.1 . . ?

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
C6 C1 C2 C3 0.9(6) . . . . ?
Cl1 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 O1 -179.3(4) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C2 C1 C6 O1 178.7(3) . . . . ?
Cl1 C1 C6 O1 -0.3(5) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
Cl1 C1 C6 C5 179.5(3) . . . . ?
O1 C7 C8 O2 -2.7(5) . . . . ?
O1 C7 C8 O3 175.9(3) . . . . ?
O1 C7 C8 Ba1 102.8(7) . . . . ?
C14 C9 C10 C11 -1.6(6) . . . . ?
Cl2 C9 C10 C11 178.3(3) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C12 C13 C14 O4 179.2(3) . . . . ?
C12 C13 C14 C9 -0.9(5) . . . . ?
C10 C9 C14 O4 -177.8(3) . . . . ?
Cl2 C9 C14 O4 2.3(4) . . . . ?
C10 C9 C14 C13 2.2(5) . . . . ?
Cl2 C9 C14 C13 -177.7(3) . . . . ?
O4 C15 C16 O6 -6.1(4) . . . . ?
O4 C15 C16 O5 173.6(3) . . . . ?
C10 C9 Cl2 Ba1 145.0(3) . . . . ?
C14 C9 Cl2 Ba1 -35.1(3) . . . . ?
C5 C6 O1 C7 2.4(5) . . . . ?
C1 C6 O1 C7 -177.8(3) . . . . ?
C8 C7 O1 C6 -174.9(3) . . . . ?
O3 C8 O2 Ba1 -18.7(3) . . . . ?
C7 C8 O2 Ba1 159.8(3) . . . . ?
O2 C8 O3 Ba1 -91.3(4) . . . 2 ?
C7 C8 O3 Ba1 90.1(3) . . . 2 ?
Ba1 C8 O3 Ba1 -110.2(2) . . . 2 ?
O2 C8 O3 Ba1 19.0(3) . . . . ?
C7 C8 O3 Ba1 -159.6(2) . . . . ?
C13 C14 O4 C15 15.9(5) . . . . ?
C9 C14 O4 C15 -164.0(3) . . . . ?
C13 C14 O4 Ba1 -133.5(3) . . . . ?
C9 C14 O4 Ba1 46.6(4) . . . . ?
C16 C15 O4 C14 170.1(3) . . . . ?
C16 C15 O4 Ba1 -36.5(3) . . . . ?
O6 C16 O5 Ba1 145.5(3) . . . 3_565 ?
C15 C16 O5 Ba1 -34.2(4) . . . 3_565 ?
O5 C16 O6 Ba1 34.8(5) . . . 2_545 ?
C15 C16 O6 Ba1 -145.5(3) . . . 2_545 ?
O5 C16 O6 Ba1 -128.5(3) . . . . ?
C15 C16 O6 Ba1 51.2(3) . . . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -3.867
_refine_diff_density_rms         0.333

####################################################################### 
# 
# 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_CL31
_database_code_depnum_ccdc_archive 'CCDC 1546823'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-05 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            'C16 H22 Ba Cl2 O11'
_chemical_formula_weight         598.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.1090(10)
_cell_length_b                   7.4780(10)
_cell_length_c                   21.187(4)
_cell_angle_alpha                82.464(3)
_cell_angle_beta                 89.801(2)
_cell_angle_gamma                87.715(3)
_cell_volume                     1115.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5051
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.42

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.072
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7359
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.969
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5010
_reflns_number_gt                4604
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1040P)²] 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         5010
_refine_ls_number_parameters     426
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.002

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
O6W O 0.2897(17) 0.353(3) 0.2230(7) 0.137(8) Uani 0.5 1 d . . P . .
H6WA H 0.4050 0.3172 0.2218 0.205 Uiso 0.5 1 d R U P . .
H6WB H 0.2719 0.2682 0.2530 0.205 Uiso 0.5 1 d R U P . .
Ba1 Ba 0.76226(3) 0.52654(3) -0.05136(2) 0.02942(14) Uani 1 1 d . . . . .
Cl1 Cl 0.6283(8) 0.6230(8) 0.43671(19) 0.0943(15) Uani 0.5 1 d . . P A 1
Cl2 Cl 1.1667(6) 0.1878(6) 0.41256(18) 0.0724(11) Uani 0.5 1 d . . P B 1
Cl1' Cl 0.6163(8) 0.9119(8) 0.44648(19) 0.0934(15) Uani 0.5 1 d . . P C 2
Cl2' Cl 1.1778(6) 0.4093(7) 0.40705(18) 0.0728(11) Uani 0.5 1 d . . P D 2
O2 O 0.5752(6) 0.9755(6) 0.09672(18) 0.0514(10) Uani 1 1 d . . . . .
O4 O 0.8512(5) 0.4643(5) 0.07973(16) 0.0361(7) Uani 1 1 d . . . . .
O5 O 0.5626(5) 0.4453(7) 0.11881(19) 0.0560(11) Uani 1 1 d . . . . .
O6 O 0.6790(15) 0.3229(15) 0.2351(4) 0.042(2) Uani 0.5 1 d . . P B 1
O6' O 0.6717(14) 0.4268(19) 0.2347(5) 0.054(3) Uani 0.5 1 d . . P D 2
C1 C 0.7299(7) 0.9586(7) 0.1251(2) 0.0328(9) Uani 1 1 d . . . . .
C2 C 0.7160(9) 0.9135(14) 0.1959(3) 0.067(2) Uani 1 1 d . . . . .
H2A H 0.6730 1.0193 0.2148 0.080 Uiso 1 1 calc R U . E 1
H2B H 0.6266 0.8196 0.2066 0.080 Uiso 1 1 calc R U . E 1
O3 O 0.907(3) 0.850(2) 0.2210(6) 0.059(4) Uani 0.5 1 d D . P A 1
C3 C 0.9285(17) 0.7937(19) 0.2840(5) 0.047(3) Uani 0.5 1 d D . P A 1
C4 C 1.110(2) 0.787(3) 0.3068(7) 0.062(4) Uani 0.5 1 d . . P A 1
H4 H 1.2080 0.8228 0.2796 0.075 Uiso 0.5 1 calc R U P A 1
C5 C 1.146(2) 0.725(2) 0.3718(7) 0.072(4) Uani 0.5 1 d . . P A 1
H5 H 1.2681 0.7189 0.3875 0.087 Uiso 0.5 1 calc R U P A 1
C6 C 0.996(3) 0.6723(19) 0.4125(6) 0.071(5) Uani 0.5 1 d . . P A 1
H6 H 1.0168 0.6303 0.4553 0.085 Uiso 0.5 1 calc R U P A 1
C7 C 0.819(2) 0.6848(17) 0.3874(5) 0.054(3) Uani 0.5 1 d . . P A 1
C8 C 0.7789(19) 0.7439(16) 0.3241(5) 0.049(3) Uani 0.5 1 d . . P A 1
H8 H 0.6560 0.7501 0.3088 0.058 Uiso 0.5 1 calc R U P A 1
O3' O 0.895(2) 0.934(2) 0.2227(6) 0.050(3) Uani 0.5 1 d D . P C 2
C3' C 0.9121(17) 0.9259(18) 0.2869(5) 0.043(2) Uani 0.5 1 d D . P C 2
C4' C 1.095(2) 0.916(2) 0.3089(7) 0.056(3) Uani 0.5 1 d . . P C 2
H4' H 1.1952 0.9177 0.2806 0.067 Uiso 0.5 1 calc R U P C 2
C5' C 1.127(2) 0.903(3) 0.3745(7) 0.069(4) Uani 0.5 1 d . . P C 2
H5' H 1.2504 0.8949 0.3895 0.083 Uiso 0.5 1 calc R U P C 2
C6' C 0.981(2) 0.901(2) 0.4176(6) 0.067(4) Uani 0.5 1 d . . P C 2
H6' H 1.0037 0.8920 0.4611 0.081 Uiso 0.5 1 calc R U P C 2
C7' C 0.805(2) 0.9131(18) 0.3949(5) 0.055(3) Uani 0.5 1 d . . P C 2
C8' C 0.7656(18) 0.9260(19) 0.3300(5) 0.051(3) Uani 0.5 1 d . . P C 2
H8' H 0.6416 0.9347 0.3158 0.061 Uiso 0.5 1 calc R U P C 2
C9 C 0.7348(6) 0.4399(6) 0.1240(2) 0.0259(8) Uani 1 1 d . . . . .
C10 C 0.8208(7) 0.3991(11) 0.1898(2) 0.0535(17) Uani 1 1 d . . . . .
H10A H 0.9269 0.3137 0.1890 0.064 Uiso 1 1 calc R U . B 1
H10B H 0.8662 0.5089 0.2030 0.064 Uiso 1 1 calc R U . B 1
C11 C 0.7285(18) 0.2572(15) 0.2967(5) 0.038(2) Uani 0.5 1 d . . P B 1
C12 C 0.9099(16) 0.2545(16) 0.3200(5) 0.041(2) Uani 0.5 1 d . . P B 1
H12 H 1.0086 0.2943 0.2935 0.049 Uiso 0.5 1 calc R U P B 1
C13 C 0.9418(17) 0.1911(15) 0.3839(5) 0.045(2) Uani 0.5 1 d . . P B 1
C14 C 0.797(2) 0.1326(19) 0.4230(5) 0.057(3) Uani 0.5 1 d . . P B 1
H14 H 0.8201 0.0901 0.4656 0.068 Uiso 0.5 1 calc R U P B 1
C15 C 0.620(2) 0.137(2) 0.3990(5) 0.062(4) Uani 0.5 1 d . . P B 1
H15 H 0.5220 0.0963 0.4257 0.075 Uiso 0.5 1 calc R U P B 1
C16 C 0.5809(17) 0.2012(18) 0.3360(5) 0.048(3) Uani 0.5 1 d . . P B 1
H16 H 0.4583 0.2065 0.3205 0.057 Uiso 0.5 1 calc R U P B 1
C11' C 0.7287(16) 0.4249(19) 0.2980(5) 0.043(3) Uani 0.5 1 d . . P D 2
C12' C 0.9131(16) 0.4184(16) 0.3181(5) 0.042(2) Uani 0.5 1 d . . P D 2
H12' H 1.0124 0.4170 0.2895 0.050 Uiso 0.5 1 calc R U P D 2
C13' C 0.9440(17) 0.4142(17) 0.3815(5) 0.046(2) Uani 0.5 1 d . . P D 2
C14' C 0.793(2) 0.424(2) 0.4246(6) 0.061(3) Uani 0.5 1 d . . P D 2
H14' H 0.8174 0.4293 0.4674 0.073 Uiso 0.5 1 calc R U P D 2
C15' C 0.618(2) 0.425(2) 0.4041(5) 0.066(4) Uani 0.5 1 d . . P D 2
H15' H 0.5191 0.4223 0.4331 0.079 Uiso 0.5 1 calc R U P D 2
C16' C 0.5799(17) 0.431(2) 0.3404(5) 0.054(3) Uani 0.5 1 d . . P D 2
H16' H 0.4562 0.4386 0.3259 0.064 Uiso 0.5 1 calc R U P D 2
O1W O 1.0035(6) 0.2297(5) -0.00145(16) 0.0417(8) Uani 1 1 d . . . . .
H1WA H 1.0682 0.1936 -0.0315 0.063 Uiso 1 1 d R U . . .
H1WB H 0.9377 0.1443 0.0159 0.063 Uiso 1 1 d R U . . .
O2W O 0.4873(5) 0.7510(5) 0.00406(16) 0.0393(8) Uani 1 1 d . . . . .
H2WA H 0.4395 0.8289 -0.0249 0.059 Uiso 1 1 d R U . . .
H2WB H 0.5402 0.8043 0.0318 0.059 Uiso 1 1 d R U . . .
O3W O 0.7992(8) 0.2949(10) -0.1435(3) 0.089(2) Uani 1 1 d . . . . .
H3WA H 0.9215 0.2351 -0.1401 0.133 Uiso 1 1 d R U . . .
H3WB H 0.7850 0.3636 -0.1849 0.133 Uiso 1 1 d R U . . .
O4W O 0.7679(7) 0.8575(7) -0.1334(3) 0.0686(13) Uani 1 1 d . . . . .
H4WA H 0.6591 0.8825 -0.1494 0.103 Uiso 1 1 d R U . . .
H4WB H 0.7986 0.9409 -0.1122 0.103 Uiso 1 1 d R U . . .
O5W O 0.365(2) 0.571(2) 0.2516(7) 0.109(5) Uani 0.5 1 d . U P F 1
H5WA H 0.3573 0.5612 0.2994 0.164 Uiso 0.5 1 d R U P F 1
H5WB H 0.4634 0.5165 0.2398 0.164 Uiso 0.5 1 d R U P F 1
O1 O 0.8883(5) 0.9720(6) 0.09982(16) 0.0428(8) Uani 1 1 d . . . . .


_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
O6W H6WA 0.8540 . ?
O6W H6WB 0.8499 . ?
Ba1 O5 2.707(4) 2_665 ?
Ba1 O3W 2.781(5) . ?
Ba1 O4 2.813(4) 2_765 ?
Ba1 O4 2.825(3) . ?
Ba1 O4W 2.833(5) . ?
Ba1 O1W 2.843(4) . ?
Ba1 O1W 2.852(4) 2_765 ?
Ba1 O2W 2.863(4) 2_665 ?
Ba1 O2W 2.873(4) . ?
Ba1 Ba1 4.0047(6) 2_765 ?
Ba1 Ba1 4.3167(7) 2_665 ?
Cl1 C7 1.749(15) . ?
Cl2 C13 1.711(12) . ?
Cl1' C7' 1.728(16) . ?
Cl2' C13' 1.748(12) . ?
O2 C1 1.249(6) . ?
O4 C9 1.248(6) . ?
O4 Ba1 2.813(4) 2_765 ?
O5 C9 1.228(6) . ?
O5 Ba1 2.707(4) 2_665 ?
O6 C11 1.374(14) . ?
O6 C10 1.470(12) . ?
O6' C11' 1.400(14) . ?
O6' C10 1.449(11) . ?
C1 O1 1.247(6) . ?
C1 C2 1.499(7) . ?
C2 O3' 1.413(18) . ?
C2 O3 1.496(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C3 1.354(14) . ?
C3 C4 1.373(18) . ?
C3 C8 1.390(18) . ?
C4 C5 1.42(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.40(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.36(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(15) . ?
C8 H8 0.9300 . ?
O3' C3' 1.359(13) . ?
C3' C4' 1.378(18) . ?
C3' C8' 1.383(16) . ?
C4' C5' 1.399(18) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.38(2) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.33(2) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.394(15) . ?
C8' H8' 0.9300 . ?
C9 C10 1.513(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.381(16) . ?
C11 C12 1.381(17) . ?
C12 C13 1.391(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(19) . ?
C14 C15 1.36(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(17) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C11' C12' 1.377(15) . ?
C11' C16' 1.389(15) . ?
C12' C13' 1.356(13) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.412(18) . ?
C14' C15' 1.32(2) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.372(16) . ?
C15' H15' 0.9300 . ?
C16' H16' 0.9300 . ?
O1W Ba1 2.852(4) 2_765 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W Ba1 2.863(4) 2_665 ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.9600 . ?
O3W H3WB 0.9600 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 1.0064 . ?
O5W H5WB 0.8500 . ?

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
H6WA O6W H6WB 89.0 . . ?
O5 Ba1 O3W 72.48(16) 2_665 . ?
O5 Ba1 O4 136.21(11) 2_665 2_765 ?
O3W Ba1 O4 77.54(14) . 2_765 ?
O5 Ba1 O4 134.30(11) 2_665 . ?
O3W Ba1 O4 129.67(17) . . ?
O4 Ba1 O4 89.47(10) 2_765 . ?
O5 Ba1 O4W 73.44(14) 2_665 . ?
O3W Ba1 O4W 98.0(2) . . ?
O4 Ba1 O4W 80.12(13) 2_765 . ?
O4 Ba1 O4W 127.63(14) . . ?
O5 Ba1 O1W 133.48(14) 2_665 . ?
O3W Ba1 O1W 72.27(16) . . ?
O4 Ba1 O1W 60.98(10) 2_765 . ?
O4 Ba1 O1W 59.19(10) . . ?
O4W Ba1 O1W 140.99(13) . . ?
O5 Ba1 O1W 135.87(14) 2_665 2_765 ?
O3W Ba1 O1W 136.29(15) . 2_765 ?
O4 Ba1 O1W 59.22(10) 2_765 2_765 ?
O4 Ba1 O1W 60.72(10) . 2_765 ?
O4W Ba1 O1W 70.18(13) . 2_765 ?
O1W Ba1 O1W 90.63(10) . 2_765 ?
O5 Ba1 O2W 68.64(12) 2_665 2_665 ?
O3W Ba1 O2W 78.48(16) . 2_665 ?
O4 Ba1 O2W 134.73(11) 2_765 2_665 ?
O4 Ba1 O2W 77.31(10) . 2_665 ?
O4W Ba1 O2W 141.18(12) . 2_665 ?
O1W Ba1 O2W 75.35(10) . 2_665 ?
O1W Ba1 O2W 136.75(9) 2_765 2_665 ?
O5 Ba1 O2W 69.39(12) 2_665 . ?
O3W Ba1 O2W 141.40(14) . . ?
O4 Ba1 O2W 136.79(10) 2_765 . ?
O4 Ba1 O2W 76.85(10) . . ?
O4W Ba1 O2W 76.82(13) . . ?
O1W Ba1 O2W 133.84(9) . . ?
O1W Ba1 O2W 78.64(10) 2_765 . ?
O2W Ba1 O2W 82.37(11) 2_665 . ?
O5 Ba1 Ba1 178.48(10) 2_665 2_765 ?
O3W Ba1 Ba1 107.38(13) . 2_765 ?
O4 Ba1 Ba1 44.86(7) 2_765 2_765 ?
O4 Ba1 Ba1 44.61(7) . 2_765 ?
O4W Ba1 Ba1 108.07(10) . 2_765 ?
O1W Ba1 Ba1 45.41(7) . 2_765 ?
O1W Ba1 Ba1 45.22(8) 2_765 2_765 ?
O2W Ba1 Ba1 109.83(7) 2_665 2_765 ?
O2W Ba1 Ba1 110.58(7) . 2_765 ?
O5 Ba1 Ba1 61.59(9) 2_665 2_665 ?
O3W Ba1 Ba1 112.81(13) . 2_665 ?
O4 Ba1 Ba1 162.15(7) 2_765 2_665 ?
O4 Ba1 Ba1 72.72(7) . 2_665 ?
O4W Ba1 Ba1 111.40(11) . 2_665 ?
O1W Ba1 Ba1 107.06(7) . 2_665 ?
O1W Ba1 Ba1 110.61(7) 2_765 2_665 ?
O2W Ba1 Ba1 41.28(8) 2_665 2_665 ?
O2W Ba1 Ba1 41.09(7) . 2_665 ?
Ba1 Ba1 Ba1 117.318(16) 2_765 2_665 ?
C9 O4 Ba1 143.9(3) . 2_765 ?
C9 O4 Ba1 125.5(3) . . ?
Ba1 O4 Ba1 90.53(10) 2_765 . ?
C9 O5 Ba1 153.5(3) . 2_665 ?
C11 O6 C10 120.6(9) . . ?
C11' O6' C10 115.7(9) . . ?
O1 C1 O2 126.2(4) . . ?
O1 C1 C2 119.3(5) . . ?
O2 C1 C2 114.5(5) . . ?
O3' C2 C1 108.4(7) . . ?
O3 C2 C1 108.1(7) . . ?
O3 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O3 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C3 O3 C2 119.1(14) . . ?
O3 C3 C4 115.8(14) . . ?
O3 C3 C8 123.1(13) . . ?
C4 C3 C8 121.1(11) . . ?
C3 C4 C5 119.7(14) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.7(14) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 117.9(12) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C8 123.9(14) . . ?
C6 C7 Cl1 119.3(11) . . ?
C8 C7 Cl1 116.8(11) . . ?
C7 C8 C3 117.7(12) . . ?
C7 C8 H8 121.1 . . ?
C3 C8 H8 121.1 . . ?
C3' O3' C2 119.5(13) . . ?
O3' C3' C4' 114.9(13) . . ?
O3' C3' C8' 125.9(12) . . ?
C4' C3' C8' 119.2(10) . . ?
C3' C4' C5' 119.1(13) . . ?
C3' C4' H4' 120.5 . . ?
C5' C4' H4' 120.5 . . ?
C6' C5' C4' 121.7(14) . . ?
C6' C5' H5' 119.2 . . ?
C4' C5' H5' 119.2 . . ?
C7' C6' C5' 118.0(13) . . ?
C7' C6' H6' 121.0 . . ?
C5' C6' H6' 121.0 . . ?
C6' C7' C8' 122.5(13) . . ?
C6' C7' Cl1' 120.1(10) . . ?
C8' C7' Cl1' 117.5(10) . . ?
C3' C8' C7' 119.6(11) . . ?
C3' C8' H8' 120.2 . . ?
C7' C8' H8' 120.2 . . ?
O5 C9 O4 126.6(4) . . ?
O5 C9 C10 118.7(4) . . ?
O4 C9 C10 114.7(4) . . ?
O6' C10 C9 106.7(6) . . ?
O6 C10 C9 109.7(5) . . ?
O6 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O6 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O6 C11 C16 115.2(11) . . ?
O6 C11 C12 123.7(11) . . ?
C16 C11 C12 121.0(10) . . ?
C11 C12 C13 118.5(10) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 121.0(11) . . ?
C14 C13 Cl2 120.6(9) . . ?
C12 C13 Cl2 118.4(9) . . ?
C15 C14 C13 119.4(11) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.7(11) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 118.4(11) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C12' C11' C16' 121.6(10) . . ?
C12' C11' O6' 124.8(10) . . ?
C16' C11' O6' 113.6(10) . . ?
C13' C12' C11' 117.3(10) . . ?
C13' C12' H12' 121.4 . . ?
C11' C12' H12' 121.4 . . ?
C12' C13' C14' 121.3(11) . . ?
C12' C13' Cl2' 117.4(9) . . ?
C14' C13' Cl2' 121.2(8) . . ?
C15' C14' C13' 119.9(11) . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C14' C15' C16' 120.6(12) . . ?
C14' C15' H15' 119.7 . . ?
C16' C15' H15' 119.7 . . ?
C15' C16' C11' 119.1(11) . . ?
C15' C16' H16' 120.4 . . ?
C11' C16' H16' 120.5 . . ?
Ba1 O1W Ba1 89.37(10) . 2_765 ?
Ba1 O1W H1WA 109.4 . . ?
Ba1 O1W H1WA 104.7 2_765 . ?
Ba1 O1W H1WB 109.5 . . ?
Ba1 O1W H1WB 131.8 2_765 . ?
H1WA O1W H1WB 109.5 . . ?
Ba1 O2W Ba1 97.63(11) 2_665 . ?
Ba1 O2W H2WA 114.0 2_665 . ?
Ba1 O2W H2WA 109.4 . . ?
Ba1 O2W H2WB 116.2 2_665 . ?
Ba1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 109.5 . . ?
Ba1 O3W H3WA 109.4 . . ?
Ba1 O3W H3WB 109.2 . . ?
H3WA O3W H3WB 109.5 . . ?
Ba1 O4W H4WA 109.3 . . ?
Ba1 O4W H4WB 109.4 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 111.3 . . ?

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
O1 C1 C2 O3' 12.9(11) . . . . ?
O2 C1 C2 O3' -168.6(8) . . . . ?
O1 C1 C2 O3 -13.3(11) . . . . ?
O2 C1 C2 O3 165.2(9) . . . . ?
C1 C2 O3 C3 -177.1(12) . . . . ?
C2 O3 C3 C4 -162.1(15) . . . . ?
C2 O3 C3 C8 18(2) . . . . ?
O3 C3 C4 C5 -178.3(16) . . . . ?
C8 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C5 C6 C7 Cl1 -179.3(11) . . . . ?
C6 C7 C8 C3 0(2) . . . . ?
Cl1 C7 C8 C3 180.0(10) . . . . ?
O3 C3 C8 C7 178.6(13) . . . . ?
C4 C3 C8 C7 -1(2) . . . . ?
C1 C2 O3' C3' 170.5(11) . . . . ?
C2 O3' C3' C4' 169.4(14) . . . . ?
C2 O3' C3' C8' -10(2) . . . . ?
O3' C3' C4' C5' -178.4(15) . . . . ?
C8' C3' C4' C5' 1(2) . . . . ?
C3' C4' C5' C6' -1(3) . . . . ?
C4' C5' C6' C7' 0(3) . . . . ?
C5' C6' C7' C8' 0(2) . . . . ?
C5' C6' C7' Cl1' -180.0(13) . . . . ?
O3' C3' C8' C7' 178.4(14) . . . . ?
C4' C3' C8' C7' -1(2) . . . . ?
C6' C7' C8' C3' 0(2) . . . . ?
Cl1' C7' C8' C3' -179.4(11) . . . . ?
Ba1 O5 C9 O4 5.5(13) 2_665 . . . ?
Ba1 O5 C9 C10 -174.1(7) 2_665 . . . ?
Ba1 O4 C9 O5 -179.4(4) 2_765 . . . ?
Ba1 O4 C9 O5 -2.9(7) . . . . ?
Ba1 O4 C9 C10 0.2(8) 2_765 . . . ?
Ba1 O4 C9 C10 176.7(4) . . . . ?
C11' O6' C10 C9 -169.9(10) . . . . ?
C11 O6 C10 C9 173.1(9) . . . . ?
O5 C9 C10 O6' -16.5(9) . . . . ?
O4 C9 C10 O6' 163.8(7) . . . . ?
O5 C9 C10 O6 15.8(9) . . . . ?
O4 C9 C10 O6 -163.9(6) . . . . ?
C10 O6 C11 C16 175.5(10) . . . . ?
C10 O6 C11 C12 -1.1(17) . . . . ?
O6 C11 C12 C13 177.6(11) . . . . ?
C16 C11 C12 C13 1.1(18) . . . . ?
C11 C12 C13 C14 -0.1(18) . . . . ?
C11 C12 C13 Cl2 180.0(9) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
Cl2 C13 C14 C15 179.8(11) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
O6 C11 C16 C15 -178.6(13) . . . . ?
C12 C11 C16 C15 -1.9(19) . . . . ?
C14 C15 C16 C11 2(2) . . . . ?
C10 O6' C11' C12' 7(2) . . . . ?
C10 O6' C11' C16' -172.9(12) . . . . ?
C16' C11' C12' C13' 1(2) . . . . ?
O6' C11' C12' C13' -178.9(13) . . . . ?
C11' C12' C13' C14' -2.7(19) . . . . ?
C11' C12' C13' Cl2' -179.1(11) . . . . ?
C12' C13' C14' C15' 5(2) . . . . ?
Cl2' C13' C14' C15' -179.2(13) . . . . ?
C13' C14' C15' C16' -5(3) . . . . ?
C14' C15' C16' C11' 4(2) . . . . ?
C12' C11' C16' C15' -2(2) . . . . ?
O6' C11' C16' C15' 178.4(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H5WB O6 0.85 2.08 2.896(18) 161.6 .
O4W H4WB O1 0.85 2.37 2.933(6) 124.3 2_775
O4W H4WB O3W 0.85 2.64 3.266(9) 131.1 1_565
O4W H4WA O2 0.85 2.30 2.848(7) 122.1 2_675
O3W H3WB O5W 0.96 1.78 2.633(16) 146.7 2_665
O3W H3WB O6W 0.96 2.21 2.98(3) 136.3 2_665
O3W H3WA O1 0.96 2.11 2.992(8) 152.1 2_765
O3W H3WA O3' 0.96 2.61 3.302(15) 129.5 2_765
O3W H3WA O3 0.96 2.24 2.914(18) 126.0 2_765
O2W H2WB O2 0.85 2.02 2.832(5) 159.7 .
O2W H2WA O2 0.85 1.97 2.780(5) 159.5 2_675
O1W H1WB O1 0.85 2.09 2.832(5) 145.1 1_545
O1W H1WA O1 0.85 2.04 2.816(5) 151.5 2_765
C16' H16' Cl2' 0.93 2.61 3.184(12) 120.1 1_455
C16' H16' O6W 0.93 2.65 3.361(18) 134.1 .
C12' H12' O6W 0.93 2.49 3.404(17) 169.0 1_655
C16 H16 Cl2 0.93 2.84 3.355(13) 116.4 1_455
C16 H16 O6W 0.93 2.49 3.23(2) 136.3 .
C12 H12 O6W 0.93 2.51 3.432(17) 171.5 1_655
C10 H10B O3 0.97 2.66 3.598(18) 163.9 .
C2 H2A O6 0.97 2.37 3.276(16) 155.6 1_565
O6W H6WA O6' 0.85 2.13 2.811(16) 136.8 .
O6W H6WA O6 0.85 1.97 2.778(17) 157.0 .
O6W H6WA O5 0.85 2.54 2.965(14) 111.7 .
O5W H5WB O6 0.85 2.08 2.896(18) 161.6 .
O4W H4WB O1 0.85 2.37 2.933(6) 124.3 2_775
O4W H4WB O3W 0.85 2.64 3.266(9) 131.1 1_565
O4W H4WA O2 0.85 2.30 2.848(7) 122.1 2_675
O3W H3WB O5W 0.96 1.78 2.633(16) 146.7 2_665
O3W H3WB O6W 0.96 2.21 2.98(3) 136.3 2_665
O3W H3WA O1 0.96 2.11 2.992(8) 152.1 2_765
O3W H3WA O3' 0.96 2.61 3.302(15) 129.5 2_765
O3W H3WA O3 0.96 2.24 2.914(18) 126.0 2_765
O2W H2WB O2 0.85 2.02 2.832(5) 159.7 .
O2W H2WA O2 0.85 1.97 2.780(5) 159.5 2_675
O1W H1WB O1 0.85 2.09 2.832(5) 145.1 1_545
O1W H1WA O1 0.85 2.04 2.816(5) 151.5 2_765
C16' H16' Cl2' 0.93 2.61 3.184(12) 120.1 1_455
C16' H16' O6W 0.93 2.65 3.361(18) 134.1 .
C12' H12' O6W 0.93 2.49 3.404(17) 169.0 1_655
C16 H16 Cl2 0.93 2.84 3.355(13) 116.4 1_455
C16 H16 O6W 0.93 2.49 3.23(2) 136.3 .
C12 H12 O6W 0.93 2.51 3.432(17) 171.5 1_655
C10 H10B O3 0.97 2.66 3.598(18) 163.9 .
C2 H2A O6 0.97 2.37 3.276(16) 155.6 1_565
O5W H5WB O6 0.85 2.08 2.896(18) 161.6 .
O4W H4WB O1 0.85 2.37 2.933(6) 124.3 2_775
O4W H4WA O2 0.85 2.30 2.848(7) 122.1 2_675
O3W H3WB O5W 0.96 1.78 2.633(16) 146.7 2_665
O3W H3WA O1 0.96 2.11 2.992(8) 152.1 2_765
O3W H3WA O3' 0.96 2.61 3.302(15) 129.5 2_765
O3W H3WA O3 0.96 2.24 2.914(18) 126.0 2_765
O2W H2WB O2 0.85 2.02 2.832(5) 159.7 .
O2W H2WA O2 0.85 1.97 2.780(5) 159.5 2_675
O1W H1WB O1 0.85 2.09 2.832(5) 145.1 1_545
O1W H1WA O1 0.85 2.04 2.816(5) 151.5 2_765
C16' H16' Cl2' 0.93 2.61 3.184(12) 120.1 1_455
C16 H16 Cl2 0.93 2.84 3.355(13) 116.4 1_455
C10 H10B O3 0.97 2.66 3.598(18) 163.9 .
C2 H2A O6 0.97 2.37 3.276(16) 155.6 1_565
O5W H5WB O6 0.85 2.08 2.896(18) 161.6 .
O4W H4WB O1 0.85 2.37 2.933(6) 124.3 2_775
O4W H4WA O2 0.85 2.30 2.848(7) 122.1 2_675
O3W H3WB O5W 0.96 1.78 2.633(16) 146.7 2_665
O3W H3WA O1 0.96 2.11 2.992(8) 152.1 2_765
O3W H3WA O3' 0.96 2.61 3.302(15) 129.5 2_765
O3W H3WA O3 0.96 2.24 2.914(18) 126.0 2_765
O2W H2WB O2 0.85 2.02 2.832(5) 159.7 .
O2W H2WA O2 0.85 1.97 2.780(5) 159.5 2_675
O1W H1WB O1 0.85 2.09 2.832(5) 145.1 1_545
O1W H1WA O1 0.85 2.04 2.816(5) 151.5 2_765
C16' H16' Cl2' 0.93 2.61 3.184(12) 120.1 1_455
C16 H16 Cl2 0.93 2.84 3.355(13) 116.4 1_455
C10 H10B O3 0.97 2.66 3.598(18) 163.9 .
C2 H2A O6 0.97 2.37 3.276(16) 155.6 1_565
C2 H2A O6 0.97 2.37 3.276(16) 155.6 1_565
C12 H12 O6W 0.93 2.51 3.432(17) 171.5 1_655
C16 H16 O6W 0.93 2.49 3.23(2) 136.3 .
C16 H16 Cl2 0.93 2.84 3.355(13) 116.4 1_455
C12' H12' O6W 0.93 2.49 3.404(17) 169.0 1_655
C16' H16' O6W 0.93 2.65 3.361(18) 134.1 .
C16' H16' Cl2' 0.93 2.61 3.184(12) 120.1 1_455
O1W H1WA O1 0.85 2.04 2.816(5) 151.5 2_765
O1W H1WB O1 0.85 2.09 2.832(5) 145.1 1_545
O2W H2WA O2 0.85 1.97 2.780(5) 159.5 2_675
O2W H2WB O2 0.85 2.02 2.832(5) 159.7 .
O3W H3WA O3 0.96 2.24 2.914(18) 126.0 2_765
O3W H3WA O3' 0.96 2.61 3.302(15) 129.5 2_765
O3W H3WA O1 0.96 2.11 2.992(8) 152.1 2_765
O3W H3WB O6W 0.96 2.21 2.98(3) 136.3 2_665
O3W H3WB O5W 0.96 1.78 2.633(16) 146.7 2_665
O4W H4WA O2 0.85 2.30 2.848(7) 122.1 2_675
O4W H4WB O3W 0.85 2.64 3.266(9) 131.1 1_565
O4W H4WB O1 0.85 2.37 2.933(6) 124.3 2_775
O5W H5WB O6 0.85 2.08 2.896(18) 161.6 .
C2 H2A O6 0.97 2.37 3.276(16) 155.6 1_565
C10 H10B O3 0.97 2.66 3.598(18) 163.9 .
C12 H12 O6W 0.93 2.51 3.432(17) 171.5 1_655
C16 H16 O6W 0.93 2.49 3.23(2) 136.3 .
C16 H16 Cl2 0.93 2.84 3.355(13) 116.4 1_455
C12' H12' O6W 0.93 2.49 3.404(17) 169.0 1_655
C16' H16' O6W 0.93 2.65 3.361(18) 134.1 .
C16' H16' Cl2' 0.93 2.61 3.184(12) 120.1 1_455
O1W H1WA O1 0.85 2.04 2.816(5) 151.5 2_765
O1W H1WB O1 0.85 2.09 2.832(5) 145.1 1_545
O2W H2WA O2 0.85 1.97 2.780(5) 159.5 2_675
O2W H2WB O2 0.85 2.02 2.832(5) 159.7 .
O3W H3WA O3 0.96 2.24 2.914(18) 126.0 2_765
O3W H3WA O3' 0.96 2.61 3.302(15) 129.5 2_765
O3W H3WA O1 0.96 2.11 2.992(8) 152.1 2_765
O3W H3WB O6W 0.96 2.21 2.98(3) 136.3 2_665
O3W H3WB O5W 0.96 1.78 2.633(16) 146.7 2_665
O4W H4WA O2 0.85 2.30 2.848(7) 122.1 2_675
O4W H4WB O3W 0.85 2.64 3.266(9) 131.1 1_565
O4W H4WB O1 0.85 2.37 2.933(6) 124.3 2_775
O5W H5WB O6 0.85 2.08 2.896(18) 161.6 .
C2 H2A O6 0.97 2.37 3.276(16) 155.6 1_565
C10 H10B O3 0.97 2.66 3.598(18) 163.9 .
C12 H12 O6W 0.93 2.51 3.432(17) 171.5 1_655
C16 H16 O6W 0.93 2.49 3.23(2) 136.3 .
C16 H16 Cl2 0.93 2.84 3.355(13) 116.4 1_455
C12' H12' O6W 0.93 2.49 3.404(17) 169.0 1_655
C16' H16' O6W 0.93 2.65 3.361(18) 134.1 .
C16' H16' Cl2' 0.93 2.61 3.184(12) 120.1 1_455
O1W H1WA O1 0.85 2.04 2.816(5) 151.5 2_765
O1W H1WB O1 0.85 2.09 2.832(5) 145.1 1_545
O2W H2WA O2 0.85 1.97 2.780(5) 159.5 2_675
O2W H2WB O2 0.85 2.02 2.832(5) 159.7 .
O3W H3WA O3 0.96 2.24 2.914(18) 126.0 2_765
O3W H3WA O3' 0.96 2.61 3.302(15) 129.5 2_765
O3W H3WA O1 0.96 2.11 2.992(8) 152.1 2_765
O3W H3WB O6W 0.96 2.21 2.98(3) 136.3 2_665
O3W H3WB O5W 0.96 1.78 2.633(16) 146.7 2_665
O4W H4WA O2 0.85 2.30 2.848(7) 122.1 2_675
O4W H4WB O3W 0.85 2.64 3.266(9) 131.1 1_565
O4W H4WB O1 0.85 2.37 2.933(6) 124.3 2_775
O5W H5WB O6 0.85 2.08 2.896(18) 161.6 .

_refine_diff_density_max         1.587
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.226

