# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound1

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            calciumMOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Ca O6'
_chemical_formula_weight         314.30

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'
Ca Ca 0.2262 0.3064 '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                   5.6421(2)
_cell_length_b                   28.9519(13)
_cell_length_c                   7.8627(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.521(2)
_cell_angle_gamma                90
_cell_volume                     1278.41(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12161
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.407
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3156
_reflns_number_gt                2801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+0.4643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3156
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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
Ca1 Ca 0.61755(5) 0.01366(2) 0.29834(4) 0.01806(11) Uani 1 1 d . . . . .
O6 O 0.5140(2) 0.24919(4) 0.4313(2) 0.0374(3) Uani 1 1 d . . . . .
O4 O 0.3070(2) 0.03548(4) 0.45980(14) 0.0210(2) Uani 1 1 d . . . . .
O5 O 0.3692(2) -0.04574(4) 0.16557(16) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.9365(2) 0.06003(4) 0.3885(2) 0.0353(3) Uani 1 1 d . . . . .
O3 O 0.4786(2) 0.06399(4) 0.07730(15) 0.0267(3) Uani 1 1 d . . . . .
O1 O 0.8857(2) -0.02328(5) 0.14239(19) 0.0380(3) Uani 1 1 d . . . . .
H1A H 0.8158 -0.0451 0.0836 0.057 Uiso 1 1 d R U . . .
H1B H 0.9984 -0.0347 0.2102 0.057 Uiso 1 1 d R U . . .
C12 C 0.3046(3) -0.20221(6) -0.0234(2) 0.0285(4) Uani 1 1 d . . . . .
H12 H 0.3736 -0.2266 -0.0775 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3930(3) 0.29060(6) 0.4338(2) 0.0253(3) Uani 1 1 d . . . . .
C5 C 0.4034(3) 0.20665(6) 0.4366(2) 0.0252(3) Uani 1 1 d . . . . .
C4 C 0.5445(3) 0.17222(6) 0.5134(2) 0.0286(4) Uani 1 1 d . . . . .
H4 H 0.6940 0.1793 0.5673 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4636(3) 0.12709(6) 0.5102(2) 0.0255(3) Uani 1 1 d . . . . .
H3 H 0.5606 0.1038 0.5601 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2385(3) 0.11624(5) 0.4330(2) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.1514(3) 0.06737(5) 0.42586(19) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.4038(3) -0.07387(5) 0.0475(2) 0.0201(3) Uani 1 1 d . . . . .
C10 C 0.3002(3) -0.12140(5) 0.05449(19) 0.0206(3) Uani 1 1 d . . . . .
C13 C 0.1047(3) -0.12977(6) 0.1465(2) 0.0248(3) Uani 1 1 d . . . . .
H13 H 0.0407 -0.1058 0.2061 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0054(3) -0.17339(6) 0.1495(2) 0.0268(4) Uani 1 1 d . . . . .
H14 H -0.1286 -0.1785 0.2071 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3969(3) -0.15796(6) -0.0307(2) 0.0248(3) Uani 1 1 d . . . . .
H11 H 0.5256 -0.1526 -0.0936 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1778(3) 0.19696(6) 0.3590(2) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.0824 0.2203 0.3083 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0971(3) 0.15171(6) 0.3585(2) 0.0267(4) Uani 1 1 d . . . . .
H7 H -0.0544 0.1449 0.3075 0.032 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
Ca1 O1 2.3008(13) . ?
Ca1 O2 2.3019(13) . ?
Ca1 O3 2.3442(12) . ?
Ca1 O4 2.3469(11) . ?
Ca1 O4 2.3804(11) 3_656 ?
Ca1 O5 2.3936(12) . ?
Ca1 C9 3.2227(16) 3_655 ?
Ca1 Ca1 3.6402(6) 3_656 ?
Ca1 H1A 2.7127 . ?
Ca1 H1B 2.7107 . ?
O6 C8 1.381(2) . ?
O6 C5 1.383(2) . ?
O4 C1 1.2842(19) . ?
O4 Ca1 2.3804(11) 3_656 ?
O5 C9 1.264(2) . ?
O2 C1 1.238(2) 1_655 ?
O3 C9 1.269(2) 3_655 ?
O1 H1A 0.8563 . ?
O1 H1B 0.8562 . ?
C12 C11 1.386(2) . ?
C12 C8 1.391(3) 2_545 ?
C12 H12 0.9300 . ?
C8 C14 1.385(2) 2 ?
C8 C12 1.391(3) 2 ?
C5 C4 1.378(2) . ?
C5 C6 1.386(2) . ?
C4 C3 1.383(2) . ?
C4 H4 0.9300 . ?
C3 C2 1.390(2) . ?
C3 H3 0.9300 . ?
C2 C7 1.394(2) . ?
C2 C1 1.497(2) . ?
C1 O2 1.238(2) 1_455 ?
C9 O3 1.269(2) 3_655 ?
C9 C10 1.498(2) . ?
C9 Ca1 3.2227(16) 3_655 ?
C10 C11 1.392(2) . ?
C10 C13 1.397(2) . ?
C13 C14 1.383(2) . ?
C13 H13 0.9300 . ?
C14 C8 1.385(2) 2_545 ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9300 . ?
C7 H7 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
O1 Ca1 O2 84.29(5) . . ?
O1 Ca1 O3 94.82(5) . . ?
O2 Ca1 O3 93.54(5) . . ?
O1 Ca1 O4 167.63(5) . . ?
O2 Ca1 O4 106.18(5) . . ?
O3 Ca1 O4 91.14(4) . . ?
O1 Ca1 O4 94.11(5) . 3_656 ?
O2 Ca1 O4 91.61(5) . 3_656 ?
O3 Ca1 O4 170.10(4) . 3_656 ?
O4 Ca1 O4 79.29(4) . 3_656 ?
O1 Ca1 O5 79.68(5) . . ?
O2 Ca1 O5 163.93(5) . . ?
O3 Ca1 O5 89.04(4) . . ?
O4 Ca1 O5 89.61(4) . . ?
O4 Ca1 O5 88.34(4) 3_656 . ?
O1 Ca1 C9 76.98(5) . 3_655 ?
O2 Ca1 C9 84.79(5) . 3_655 ?
O3 Ca1 C9 19.19(4) . 3_655 ?
O4 Ca1 C9 109.98(4) . 3_655 ?
O4 Ca1 C9 170.66(4) 3_656 3_655 ?
O5 Ca1 C9 92.74(4) . 3_655 ?
O1 Ca1 Ca1 132.58(4) . 3_656 ?
O2 Ca1 Ca1 101.42(4) . 3_656 ?
O3 Ca1 Ca1 131.08(3) . 3_656 ?
O4 Ca1 Ca1 39.98(3) . 3_656 ?
O4 Ca1 Ca1 39.31(3) 3_656 3_656 ?
O5 Ca1 Ca1 88.66(3) . 3_656 ?
C9 Ca1 Ca1 149.95(3) 3_655 3_656 ?
O1 Ca1 H1A 17.3 . . ?
O2 Ca1 H1A 101.6 . . ?
O3 Ca1 H1A 93.2 . . ?
O4 Ca1 H1A 151.6 . . ?
O4 Ca1 H1A 94.0 3_656 . ?
O5 Ca1 H1A 62.4 . . ?
C9 Ca1 H1A 78.3 3_655 . ?
Ca1 Ca1 H1A 127.8 3_656 . ?
O1 Ca1 H1B 17.3 . . ?
O2 Ca1 H1B 76.4 . . ?
O3 Ca1 H1B 110.4 . . ?
O4 Ca1 H1B 158.3 . . ?
O4 Ca1 H1B 79.1 3_656 . ?
O5 Ca1 H1B 87.8 . . ?
C9 Ca1 H1B 91.7 3_655 . ?
Ca1 Ca1 H1B 118.3 3_656 . ?
H1A Ca1 H1B 29.8 . . ?
C8 O6 C5 123.18(14) . . ?
C1 O4 Ca1 127.75(10) . . ?
C1 O4 Ca1 131.43(10) . 3_656 ?
Ca1 O4 Ca1 100.71(4) . 3_656 ?
C9 O5 Ca1 131.16(10) . . ?
C1 O2 Ca1 153.12(12) 1_655 . ?
C9 O3 Ca1 123.44(11) 3_655 . ?
Ca1 O1 H1A 109.8 . . ?
Ca1 O1 H1B 109.6 . . ?
H1A O1 H1B 109.1 . . ?
C11 C12 C8 118.82(16) . 2_545 ?
C11 C12 H12 120.6 . . ?
C8 C12 H12 120.6 2_545 . ?
O6 C8 C14 114.78(15) . 2 ?
O6 C8 C12 123.98(16) . 2 ?
C14 C8 C12 121.04(16) 2 2 ?
C4 C5 O6 114.44(15) . . ?
C4 C5 C6 120.91(16) . . ?
O6 C5 C6 124.39(15) . . ?
C5 C4 C3 119.97(15) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 C2 120.48(15) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C2 C7 118.60(15) . . ?
C3 C2 C1 120.86(14) . . ?
C7 C2 C1 120.53(14) . . ?
O2 C1 O4 124.08(15) 1_455 . ?
O2 C1 C2 118.79(14) 1_455 . ?
O4 C1 C2 117.13(13) . . ?
O5 C9 O3 123.49(15) . 3_655 ?
O5 C9 C10 118.48(14) . . ?
O3 C9 C10 118.03(14) 3_655 . ?
O5 C9 Ca1 105.98(10) . 3_655 ?
O3 C9 Ca1 37.38(8) 3_655 3_655 ?
C10 C9 Ca1 122.99(10) . 3_655 ?
C11 C10 C13 118.88(15) . . ?
C11 C10 C9 120.57(15) . . ?
C13 C10 C9 120.56(14) . . ?
C14 C13 C10 120.57(16) . . ?
C14 C13 H13 119.7 . . ?
C10 C13 H13 119.7 . . ?
C13 C14 C8 119.52(16) . 2_545 ?
C13 C14 H14 120.2 . . ?
C8 C14 H14 120.2 2_545 . ?
C12 C11 C10 121.11(16) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C5 C6 C7 118.65(15) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C2 121.36(15) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.105

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1012408'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound2

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            StrontiumMOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 O6 Sr'
_chemical_formula_weight         361.84

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   29.3416(18)
_cell_length_b                   6.3038(4)
_cell_length_c                   7.0814(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1309.80(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.142
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7284
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.388
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.840
_reflns_number_total             2612
_reflns_number_gt                2232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.484
_reflns_Friedel_fraction_max     0.566
_reflns_Friedel_fraction_full    0.650

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 668 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2612
_refine_ls_number_parameters     193
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.005
_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 0.97346(2) 0.39013(7) 0.50848(19) 0.01593(16) Uani 1 1 d . . . . .
O1 O 0.9545(2) 0.4108(10) 0.1594(9) 0.0235(15) Uani 1 1 d . . . . .
O3 O 1.0489(2) 0.5357(10) 0.3516(8) 0.0217(13) Uani 1 1 d . . . . .
O6 O 0.75762(12) 0.0380(6) 0.0075(12) 0.0261(9) Uani 1 1 d . . . . .
O5 O 0.92500(17) 0.0754(8) 0.5777(8) 0.0305(14) Uani 1 1 d . . . . .
O2 O 1.02000(19) 0.0617(10) 0.4307(11) 0.0356(15) Uani 1 1 d G . . . .
H2A H 1.0318 0.0177 0.5330 0.053 Uiso 1 1 d G U . . .
H2B H 1.0375 0.0322 0.3388 0.053 Uiso 1 1 d G U . . .
O4 O 0.95132(14) 0.7710(7) 0.4681(8) 0.0253(15) Uani 1 1 d . . . . .
C1 C 0.93371(17) 0.4001(8) -0.002(2) 0.0169(11) Uani 1 1 d . . . . .
C2 C 0.88608(17) 0.3109(9) 0.0034(17) 0.0173(10) Uani 1 1 d . . . . .
C3 C 0.8777(2) 0.1229(11) 0.0982(12) 0.0245(16) Uani 1 1 d . . . . .
H3 H 0.9012 0.0530 0.1602 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8341(2) 0.0393(12) 0.1002(11) 0.0232(15) Uani 1 1 d . . . . .
H4 H 0.8281 -0.0868 0.1639 0.028 Uiso 1 1 calc R U . . .
C5 C 0.79907(18) 0.1451(9) 0.006(2) 0.0211(12) Uani 1 1 d . . . . .
C12 C 0.78394(17) 0.6422(8) 0.502(2) 0.0198(11) Uani 1 1 d . . . . .
C6 C 0.8070(2) 0.3319(11) -0.0862(11) 0.0231(15) Uani 1 1 d . . . . .
H6 H 0.7833 0.4032 -0.1460 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8511(2) 0.4138(11) -0.0899(11) 0.0236(15) Uani 1 1 d . . . . .
H7 H 0.8570 0.5385 -0.1555 0.028 Uiso 1 1 calc R U . . .
C8 C 0.91903(19) 0.8897(9) 0.516(2) 0.0192(13) Uani 1 1 d . . . . .
C9 C 0.87192(18) 0.8033(8) 0.5078(17) 0.0181(11) Uani 1 1 d . . . . .
C10 C 0.8625(2) 0.6110(10) 0.4219(11) 0.0200(14) Uani 1 1 d . . . . .
H10 H 0.8861 0.5356 0.3655 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8189(2) 0.5281(11) 0.4175(11) 0.0203(14) Uani 1 1 d . . . . .
H11 H 0.8131 0.3987 0.3592 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7920(2) 0.8342(12) 0.5905(11) 0.0251(16) Uani 1 1 d . . . . .
H13 H 0.7682 0.9087 0.6468 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8362(3) 0.9145(12) 0.5937(12) 0.0262(16) Uani 1 1 d . . . . .
H14 H 0.8421 1.0429 0.6536 0.031 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
Sr1 O5 2.490(5) . ?
Sr1 O4 2.504(4) . ?
Sr1 O1 2.537(7) . ?
Sr1 O2 2.541(5) . ?
Sr1 O3 2.560(6) 2_765 ?
Sr1 O3 2.641(6) . ?
Sr1 O1 2.679(7) 2_765 ?
Sr1 C1 3.029(5) 2_765 ?
Sr1 Sr1 4.1087(5) 2_765 ?
Sr1 Sr1 4.1087(5) 2_764 ?
Sr1 H2A 2.9116 . ?
O1 C1 1.298(13) . ?
O1 Sr1 2.679(7) 2_764 ?
O3 C1 1.224(13) 2_765 ?
O3 Sr1 2.560(6) 2_764 ?
O6 C12 1.386(6) 3_644 ?
O6 C5 1.391(6) . ?
O5 C8 1.261(9) 1_545 ?
O2 H2A 0.8499 . ?
O2 H2B 0.8498 . ?
O4 C8 1.254(8) . ?
C1 O3 1.224(13) 2_764 ?
C1 C2 1.507(7) . ?
C1 Sr1 3.029(5) 2_764 ?
C2 C7 1.382(10) . ?
C2 C3 1.384(10) . ?
C3 C4 1.384(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(11) . ?
C12 C13 1.383(11) . ?
C12 O6 1.386(6) 3_655 ?
C12 C11 1.388(10) . ?
C6 C7 1.393(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O5 1.261(9) 1_565 ?
C8 C9 1.487(7) . ?
C9 C10 1.384(9) . ?
C9 C14 1.399(10) . ?
C10 C11 1.382(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.394(10) . ?
C13 H13 0.9300 . ?
C14 H14 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
O5 Sr1 O4 129.68(15) . . ?
O5 Sr1 O1 96.2(2) . . ?
O4 Sr1 O1 77.44(19) . . ?
O5 Sr1 O2 72.55(18) . . ?
O4 Sr1 O2 153.66(19) . . ?
O1 Sr1 O2 87.0(2) . . ?
O5 Sr1 O3 79.18(19) . 2_765 ?
O4 Sr1 O3 82.35(19) . 2_765 ?
O1 Sr1 O3 149.25(16) . 2_765 ?
O2 Sr1 O3 119.5(2) . 2_765 ?
O5 Sr1 O3 146.97(19) . . ?
O4 Sr1 O3 80.58(17) . . ?
O1 Sr1 O3 75.86(18) . . ?
O2 Sr1 O3 75.0(2) . . ?
O3 Sr1 O3 123.41(16) 2_765 . ?
O5 Sr1 O1 138.2(2) . 2_765 ?
O4 Sr1 O1 78.53(17) . 2_765 ?
O1 Sr1 O1 122.48(18) . 2_765 ?
O2 Sr1 O1 92.5(2) . 2_765 ?
O3 Sr1 O1 74.82(18) 2_765 2_765 ?
O3 Sr1 O1 49.02(14) . 2_765 ?
O5 Sr1 C1 150.04(19) . 2_765 ?
O4 Sr1 C1 79.16(14) . 2_765 ?
O1 Sr1 C1 98.6(3) . 2_765 ?
O2 Sr1 C1 82.36(18) . 2_765 ?
O3 Sr1 C1 100.0(3) 2_765 2_765 ?
O3 Sr1 C1 23.7(3) . 2_765 ?
O1 Sr1 C1 25.3(3) 2_765 2_765 ?
O5 Sr1 Sr1 108.39(14) . 2_765 ?
O4 Sr1 Sr1 82.74(12) . 2_765 ?
O1 Sr1 Sr1 154.87(15) . 2_765 ?
O2 Sr1 Sr1 104.94(17) . 2_765 ?
O3 Sr1 Sr1 38.53(14) 2_765 2_765 ?
O3 Sr1 Sr1 85.84(13) . 2_765 ?
O1 Sr1 Sr1 36.83(15) 2_765 2_765 ?
C1 Sr1 Sr1 62.2(3) 2_765 2_765 ?
O5 Sr1 Sr1 130.91(14) . 2_764 ?
O4 Sr1 Sr1 71.13(12) . 2_764 ?
O1 Sr1 Sr1 39.28(15) . 2_764 ?
O2 Sr1 Sr1 83.35(16) . 2_764 ?
O3 Sr1 Sr1 148.60(14) 2_765 2_764 ?
O3 Sr1 Sr1 37.13(13) . 2_764 ?
O1 Sr1 Sr1 83.51(15) 2_765 2_764 ?
C1 Sr1 Sr1 59.4(3) 2_765 2_764 ?
Sr1 Sr1 Sr1 119.03(2) 2_765 2_764 ?
O5 Sr1 H2A 71.4 . . ?
O4 Sr1 H2A 158.9 . . ?
O1 Sr1 H2A 103.2 . . ?
O2 Sr1 H2A 16.2 . . ?
O3 Sr1 H2A 104.0 2_765 . ?
O3 Sr1 H2A 79.2 . . ?
O1 Sr1 H2A 83.7 2_765 . ?
C1 Sr1 H2A 79.9 2_765 . ?
Sr1 Sr1 H2A 89.9 2_765 . ?
Sr1 Sr1 H2A 95.8 2_764 . ?
C1 O1 Sr1 163.4(6) . . ?
C1 O1 Sr1 92.6(5) . 2_764 ?
Sr1 O1 Sr1 103.9(2) . 2_764 ?
C1 O3 Sr1 148.2(6) 2_765 2_764 ?
C1 O3 Sr1 96.2(5) 2_765 . ?
Sr1 O3 Sr1 104.3(2) 2_764 . ?
C12 O6 C5 122.6(4) 3_644 . ?
C8 O5 Sr1 138.7(6) 1_545 . ?
Sr1 O2 H2A 107.5 . . ?
Sr1 O2 H2B 132.0 . . ?
H2A O2 H2B 109.5 . . ?
C8 O4 Sr1 137.5(5) . . ?
O3 C1 O1 122.2(5) 2_764 . ?
O3 C1 C2 122.1(10) 2_764 . ?
O1 C1 C2 115.7(10) . . ?
O3 C1 Sr1 60.1(4) 2_764 2_764 ?
O1 C1 Sr1 62.1(4) . 2_764 ?
C2 C1 Sr1 175.1(6) . 2_764 ?
C7 C2 C3 120.1(5) . . ?
C7 C2 C1 120.1(7) . . ?
C3 C2 C1 119.8(7) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 O6 124.6(8) . . ?
C6 C5 C4 121.1(6) . . ?
O6 C5 C4 114.2(6) . . ?
C13 C12 O6 123.6(7) . 3_655 ?
C13 C12 C11 121.5(6) . . ?
O6 C12 C11 114.6(6) 3_655 . ?
C5 C6 C7 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 120.5(6) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O4 C8 O5 122.9(6) . 1_565 ?
O4 C8 C9 118.2(6) . . ?
O5 C8 C9 118.9(6) 1_565 . ?
C10 C9 C14 118.7(6) . . ?
C10 C9 C8 121.6(6) . . ?
C14 C9 C8 119.6(7) . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C9 120.5(7) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.194

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1012409'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound3

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            BariumMOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 Ba2 O13'
_chemical_formula_weight         835.09

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   11.2447(2)
_cell_length_b                   8.09320(10)
_cell_length_c                   30.0999(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2739.26(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.928
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13980
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.353
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4625
_reflns_number_gt                4549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.1995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4625
_refine_ls_number_parameters     389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_restrained_S_all      1.369
_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
Ba1 Ba 0.48344(3) 0.72004(3) 0.53480(2) 0.01928(9) Uani 1 1 d . . . . .
Ba2 Ba 0.86932(3) 0.79290(3) 0.50036(2) 0.01859(9) Uani 1 1 d . . . . .
O1 O 0.4757(4) 0.9295(6) 0.45640(17) 0.0275(10) Uani 1 1 d . . . . .
O5 O 0.2657(4) 0.8971(5) 0.52292(16) 0.0268(9) Uani 1 1 d . . . . .
O8 O 0.4893(4) 1.0356(6) 0.56635(17) 0.0272(9) Uani 1 1 d . . . . .
O2 O 0.6437(4) 0.7893(6) 0.4672(2) 0.0333(12) Uani 1 1 d . . . . .
O4 O 0.3621(4) 0.5479(5) 0.4671(2) 0.0306(10) Uani 1 1 d . . . . .
O3 O 0.5742(4) 0.4049(5) 0.52693(16) 0.0285(10) Uani 1 1 d . . . . .
O7 O 0.3515(4) 0.4636(6) 0.57092(19) 0.0351(11) Uani 1 1 d . . . . .
O6 O 0.7057(4) 0.7214(5) 0.56928(19) 0.0273(10) Uani 1 1 d . . . . .
O12 O 0.6482(4) 0.4866(8) 0.76818(17) 0.0381(13) Uani 1 1 d . . . . .
O9 O 0.9841(4) 0.6809(7) 0.4226(2) 0.0333(11) Uani 1 1 d . . . . .
C1 C 0.5729(5) 0.8700(7) 0.4421(2) 0.0205(11) Uani 1 1 d . . . . .
C11 C 0.5261(5) 0.9069(7) 0.1434(2) 0.0211(11) Uani 1 1 d . . . . .
C14 C 0.7685(5) 0.6141(7) 0.5892(2) 0.0229(12) Uani 1 1 d . . . . .
C15 C 0.7406(5) 0.5828(7) 0.6373(2) 0.0207(11) Uani 1 1 d . . . . .
C16 C 0.8038(5) 0.4653(8) 0.6608(2) 0.0264(12) Uani 1 1 d . . . . .
H16 H 0.8642 0.4069 0.6467 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7784(6) 0.4332(9) 0.7053(2) 0.0294(14) Uani 1 1 d . . . . .
H17 H 0.8220 0.3550 0.7210 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6878(5) 0.5191(9) 0.7256(2) 0.0267(12) Uani 1 1 d . . . . .
C25 C 1.2780(5) 0.5740(9) 0.3013(2) 0.0267(13) Uani 1 1 d . . . . .
C24 C 1.3348(5) 0.6690(8) 0.3331(2) 0.0257(12) Uani 1 1 d . . . . .
H24 H 1.4129 0.7030 0.3288 0.031 Uiso 1 1 calc R U . . .
C23 C 1.2746(6) 0.7127(7) 0.3710(2) 0.0243(13) Uani 1 1 d . . . . .
H23 H 1.3129 0.7744 0.3928 0.029 Uiso 1 1 calc R U . . .
C22 C 1.1559(5) 0.6650(7) 0.3772(2) 0.0206(11) Uani 1 1 d . . . . .
C27 C 1.0992(5) 0.5811(8) 0.3434(2) 0.0287(13) Uani 1 1 d . . . . .
H27 H 1.0192 0.5548 0.3465 0.034 Uiso 1 1 calc R U . . .
C26 C 1.1579(6) 0.5353(10) 0.3053(2) 0.0318(15) Uani 1 1 d . . . . .
H26 H 1.1182 0.4797 0.2827 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6244(6) 0.6391(9) 0.7030(2) 0.0301(14) Uani 1 1 d . . . . .
H19 H 0.5644 0.6979 0.7173 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6513(6) 0.6705(9) 0.6589(2) 0.0269(13) Uani 1 1 d . . . . .
H20 H 0.6092 0.7512 0.6435 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6048(5) 0.8870(7) 0.3940(2) 0.0212(11) Uani 1 1 d . . . . .
C7 C 0.5317(5) 0.9703(8) 0.3642(2) 0.0243(12) Uani 1 1 d . . . . .
H7 H 0.4611 1.0164 0.3743 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5615(6) 0.9867(9) 0.3195(2) 0.0297(13) Uani 1 1 d . . . . .
H6 H 0.5111 1.0410 0.2999 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6700(6) 0.9187(10) 0.3049(2) 0.0309(14) Uani 1 1 d . . . . .
O11 O 0.7128(4) 0.9411(9) 0.26237(18) 0.0470(16) Uani 1 1 d . . . . .
C8 C 0.6431(5) 0.9300(9) 0.2247(2) 0.0291(13) Uani 1 1 d . . . . .
C9 C 0.6859(6) 1.0138(9) 0.1884(2) 0.0311(14) Uani 1 1 d . . . . .
H9 H 0.7538 1.0786 0.1912 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6294(5) 1.0030(8) 0.1481(2) 0.0271(13) Uani 1 1 d . . . . .
H10 H 0.6597 1.0597 0.1238 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4855(5) 0.8193(9) 0.1799(2) 0.0248(13) Uani 1 1 d . . . . .
H12 H 0.4190 0.7518 0.1769 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5419(6) 0.8299(9) 0.2209(2) 0.0298(13) Uani 1 1 d . . . . .
H13 H 0.5130 0.7719 0.2453 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7442(6) 0.8375(10) 0.3340(3) 0.0319(14) Uani 1 1 d . . . . .
H4 H 0.8159 0.7940 0.3240 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7123(6) 0.8205(9) 0.3780(3) 0.0278(13) Uani 1 1 d . . . . .
H3 H 0.7626 0.7645 0.3974 0.033 Uiso 1 1 calc R U . . .
O13 O 0.6309(4) 1.1903(7) 0.5969(2) 0.0336(12) Uani 1 1 d . . . . .
O10 O 1.1610(5) 0.7326(6) 0.45314(19) 0.0323(11) Uani 1 1 d . . . . .
C28 C 0.5357(5) 1.1070(7) 0.5996(2) 0.0217(11) Uani 1 1 d . . . . .
C21 C 1.0958(6) 0.6978(7) 0.4200(2) 0.0231(12) 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
Ba1 O6 2.706(5) . ?
Ba1 O8 2.725(5) . ?
Ba1 O3 2.757(4) . ?
Ba1 O7 2.773(5) . ?
Ba1 O2 2.775(6) . ?
Ba1 O4 2.821(5) . ?
Ba1 O5 2.860(4) . ?
Ba1 O1 2.907(5) . ?
Ba1 C1 3.206(6) . ?
Ba1 Ba2 4.2731(4) 4_475 ?
Ba1 Ba2 4.4672(4) 4_465 ?
Ba1 Ba2 4.5001(4) . ?
Ba2 O2 2.727(5) . ?
Ba2 O8 2.773(5) 4_575 ?
Ba2 O9 2.822(6) . ?
Ba2 O6 2.833(5) . ?
Ba2 O5 2.848(4) 4_575 ?
Ba2 O1 2.868(5) 4_575 ?
Ba2 O3 2.917(4) 4_565 ?
Ba2 O4 2.935(5) 4_565 ?
Ba2 O7 2.977(5) 4_565 ?
Ba2 C14 3.245(6) . ?
Ba2 Ba1 4.2731(4) 4_575 ?
Ba2 Ba1 4.4672(4) 4_565 ?
O1 C1 1.271(7) . ?
O1 Ba2 2.868(5) 4_475 ?
O5 Ba2 2.848(4) 4_475 ?
O8 C28 1.268(8) . ?
O8 Ba2 2.773(5) 4_475 ?
O2 C1 1.278(8) . ?
O4 Ba2 2.935(5) 4_465 ?
O3 Ba2 2.918(4) 4_465 ?
O7 C14 1.253(8) 4_465 ?
O7 Ba2 2.977(5) 4_465 ?
O6 C14 1.270(8) . ?
O12 C18 1.381(8) . ?
O12 C25 1.387(8) 2_765 ?
O9 C21 1.267(8) . ?
C1 C2 1.497(8) . ?
C11 C12 1.386(9) . ?
C11 C10 1.404(8) . ?
C11 C28 1.495(9) 2_674 ?
C14 O7 1.253(8) 4_565 ?
C14 C15 1.503(8) . ?
C15 C16 1.382(8) . ?
C15 C20 1.390(8) . ?
C16 C17 1.395(10) . ?
C17 C18 1.377(10) . ?
C18 C19 1.384(10) . ?
C25 C24 1.384(9) . ?
C25 O12 1.387(8) 2_764 ?
C25 C26 1.391(9) . ?
C24 C23 1.375(9) . ?
C23 C22 1.401(8) . ?
C22 C27 1.378(9) . ?
C22 C21 1.479(9) . ?
C27 C26 1.375(10) . ?
C19 C20 1.386(10) . ?
C2 C7 1.391(9) . ?
C2 C3 1.408(8) . ?
C7 C6 1.390(9) . ?
C6 C5 1.409(10) . ?
C5 C4 1.378(11) . ?
C5 O11 1.379(8) . ?
O11 C8 1.381(8) . ?
C8 C9 1.373(9) . ?
C8 C13 1.402(9) . ?
C9 C10 1.373(10) . ?
C12 C13 1.390(10) . ?
C4 C3 1.378(10) . ?
O13 C28 1.268(7) . ?
O10 C21 1.270(9) . ?
C28 C11 1.495(9) 2_675 ?

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
O6 Ba1 O8 80.80(13) . . ?
O6 Ba1 O3 72.24(14) . . ?
O8 Ba1 O3 152.59(13) . . ?
O6 Ba1 O7 110.29(15) . . ?
O8 Ba1 O7 125.29(16) . . ?
O3 Ba1 O7 62.58(14) . . ?
O6 Ba1 O2 71.38(16) . . ?
O8 Ba1 O2 92.89(16) . . ?
O3 Ba1 O2 83.31(14) . . ?
O7 Ba1 O2 141.81(16) . . ?
O6 Ba1 O4 136.53(14) . . ?
O8 Ba1 O4 136.58(14) . . ?
O3 Ba1 O4 70.12(13) . . ?
O7 Ba1 O4 69.81(15) . . ?
O2 Ba1 O4 83.34(16) . . ?
O6 Ba1 O5 146.80(13) . . ?
O8 Ba1 O5 66.10(12) . . ?
O3 Ba1 O5 140.33(12) . . ?
O7 Ba1 O5 88.06(13) . . ?
O2 Ba1 O5 111.28(14) . . ?
O4 Ba1 O5 75.11(13) . . ?
O6 Ba1 O1 109.67(14) . . ?
O8 Ba1 O1 74.76(15) . . ?
O3 Ba1 O1 118.74(14) . . ?
O7 Ba1 O1 137.62(15) . . ?
O2 Ba1 O1 46.09(13) . . ?
O4 Ba1 O1 71.76(15) . . ?
O5 Ba1 O1 65.20(12) . . ?
O6 Ba1 C1 92.43(15) . . ?
O8 Ba1 C1 86.62(15) . . ?
O3 Ba1 C1 99.16(14) . . ?
O7 Ba1 C1 142.43(15) . . ?
O2 Ba1 C1 23.26(15) . . ?
O4 Ba1 C1 73.12(15) . . ?
O5 Ba1 C1 88.29(14) . . ?
O1 Ba1 C1 23.33(13) . . ?
O6 Ba1 Ba2 111.50(9) . 4_475 ?
O8 Ba1 Ba2 39.41(10) . 4_475 ?
O3 Ba1 Ba2 160.66(10) . 4_475 ?
O7 Ba1 Ba2 128.68(10) . 4_475 ?
O2 Ba1 Ba2 80.25(10) . 4_475 ?
O4 Ba1 Ba2 97.77(9) . 4_475 ?
O5 Ba1 Ba2 41.43(8) . 4_475 ?
O1 Ba1 Ba2 41.93(9) . 4_475 ?
C1 Ba1 Ba2 62.21(11) . 4_475 ?
O6 Ba1 Ba2 110.99(10) . 4_465 ?
O8 Ba1 Ba2 163.46(9) . 4_465 ?
O3 Ba1 Ba2 39.36(9) . 4_465 ?
O7 Ba1 Ba2 40.69(11) . 4_465 ?
O2 Ba1 Ba2 101.78(12) . 4_465 ?
O4 Ba1 Ba2 40.03(10) . 4_465 ?
O5 Ba1 Ba2 100.99(8) . 4_465 ?
O1 Ba1 Ba2 110.18(10) . 4_465 ?
C1 Ba1 Ba2 103.88(10) . 4_465 ?
Ba2 Ba1 Ba2 135.617(12) 4_475 4_465 ?
O6 Ba1 Ba2 36.61(12) . . ?
O8 Ba1 Ba2 86.22(9) . . ?
O3 Ba1 Ba2 75.19(9) . . ?
O7 Ba1 Ba2 134.76(10) . . ?
O2 Ba1 Ba2 34.77(12) . . ?
O4 Ba1 Ba2 111.38(10) . . ?
O5 Ba1 Ba2 136.99(9) . . ?
O1 Ba1 Ba2 76.44(8) . . ?
C1 Ba1 Ba2 56.44(10) . . ?
Ba2 Ba1 Ba2 96.476(7) 4_475 . ?
Ba2 Ba1 Ba2 110.199(9) 4_465 . ?
O2 Ba2 O8 136.07(16) . 4_575 ?
O2 Ba2 O9 96.81(18) . . ?
O8 Ba2 O9 122.15(14) 4_575 . ?
O2 Ba2 O6 70.22(16) . . ?
O8 Ba2 O6 83.89(14) 4_575 . ?
O9 Ba2 O6 147.01(15) . . ?
O2 Ba2 O5 73.49(15) . 4_575 ?
O8 Ba2 O5 65.64(13) 4_575 4_575 ?
O9 Ba2 O5 131.89(15) . 4_575 ?
O6 Ba2 O5 74.90(13) . 4_575 ?
O2 Ba2 O1 103.15(15) . 4_575 ?
O8 Ba2 O1 74.67(15) 4_575 4_575 ?
O9 Ba2 O1 71.24(15) . 4_575 ?
O6 Ba2 O1 140.23(13) . 4_575 ?
O5 Ba2 O1 65.85(13) 4_575 4_575 ?
O2 Ba2 O3 146.03(14) . 4_565 ?
O8 Ba2 O3 72.19(13) 4_575 4_565 ?
O9 Ba2 O3 71.94(15) . 4_565 ?
O6 Ba2 O3 101.54(13) . 4_565 ?
O5 Ba2 O3 137.83(12) 4_575 4_565 ?
O1 Ba2 O3 103.12(12) 4_575 4_565 ?
O2 Ba2 O4 80.76(14) . 4_565 ?
O8 Ba2 O4 136.72(14) 4_575 4_565 ?
O9 Ba2 O4 55.10(16) . 4_565 ?
O6 Ba2 O4 92.30(14) . 4_565 ?
O5 Ba2 O4 153.85(12) 4_575 4_565 ?
O1 Ba2 O4 126.15(15) 4_575 4_565 ?
O3 Ba2 O4 66.40(12) 4_565 4_565 ?
O2 Ba2 O7 101.03(15) . 4_565 ?
O8 Ba2 O7 82.57(15) 4_575 4_565 ?
O9 Ba2 O7 113.48(15) . 4_565 ?
O6 Ba2 O7 44.87(12) . 4_565 ?
O5 Ba2 O7 114.62(14) 4_575 4_565 ?
O1 Ba2 O7 154.60(14) 4_575 4_565 ?
O3 Ba2 O7 58.31(12) 4_565 4_565 ?
O4 Ba2 O7 65.57(15) 4_565 4_565 ?
O2 Ba2 C14 88.39(16) . . ?
O8 Ba2 C14 78.64(14) 4_575 . ?
O9 Ba2 C14 134.41(16) . . ?
O6 Ba2 C14 22.85(14) . . ?
O5 Ba2 C14 93.06(14) 4_575 . ?
O1 Ba2 C14 151.06(15) 4_575 . ?
O3 Ba2 C14 78.76(13) 4_565 . ?
O4 Ba2 C14 81.51(16) 4_565 . ?
O7 Ba2 C14 22.70(14) 4_565 . ?
O2 Ba2 Ba1 112.21(11) . 4_575 ?
O8 Ba2 Ba1 38.60(10) 4_575 4_575 ?
O9 Ba2 Ba1 111.11(11) . 4_575 ?
O6 Ba2 Ba1 101.87(10) . 4_575 ?
O5 Ba2 Ba1 41.63(8) 4_575 4_575 ?
O1 Ba2 Ba1 42.63(10) 4_575 4_575 ?
O3 Ba2 Ba1 101.69(8) 4_565 4_575 ?
O4 Ba2 Ba1 163.30(9) 4_565 4_575 ?
O7 Ba2 Ba1 119.36(11) 4_565 4_575 ?
C14 Ba2 Ba1 108.45(11) . 4_575 ?
O2 Ba2 Ba1 110.02(11) . 4_565 ?
O8 Ba2 Ba1 99.15(9) 4_575 4_565 ?
O9 Ba2 Ba1 76.27(12) . 4_565 ?
O6 Ba2 Ba1 80.03(9) . 4_565 ?
O5 Ba2 Ba1 151.72(10) 4_575 4_565 ?
O1 Ba2 Ba1 135.65(9) 4_575 4_565 ?
O3 Ba2 Ba1 36.82(8) 4_565 4_565 ?
O4 Ba2 Ba1 38.18(11) 4_565 4_565 ?
O7 Ba2 Ba1 37.40(10) 4_565 4_565 ?
C14 Ba2 Ba1 59.64(10) . 4_565 ?
Ba1 Ba2 Ba1 135.615(12) 4_575 4_565 ?
C1 O1 Ba2 144.3(4) . 4_475 ?
C1 O1 Ba1 91.7(4) . . ?
Ba2 O1 Ba1 95.44(15) 4_475 . ?
Ba2 O5 Ba1 96.93(12) 4_475 . ?
C28 O8 Ba1 135.4(4) . . ?
C28 O8 Ba2 122.5(4) . 4_475 ?
Ba1 O8 Ba2 101.99(16) . 4_475 ?
C1 O2 Ba2 142.3(4) . . ?
C1 O2 Ba1 97.7(4) . . ?
Ba2 O2 Ba1 109.8(2) . . ?
Ba1 O4 Ba2 101.79(17) . 4_465 ?
Ba1 O3 Ba2 103.82(13) . 4_465 ?
C14 O7 Ba1 161.1(4) 4_465 . ?
C14 O7 Ba2 90.8(4) 4_465 4_465 ?
Ba1 O7 Ba2 101.90(17) . 4_465 ?
C14 O6 Ba1 133.8(4) . . ?
C14 O6 Ba2 97.1(4) . . ?
Ba1 O6 Ba2 108.66(18) . . ?
C18 O12 C25 122.7(5) . 2_765 ?
C21 O9 Ba2 118.1(5) . . ?
O1 C1 O2 121.9(6) . . ?
O1 C1 C2 120.0(5) . . ?
O2 C1 C2 118.1(6) . . ?
O1 C1 Ba1 65.0(3) . . ?
O2 C1 Ba1 59.1(3) . . ?
C2 C1 Ba1 162.1(4) . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 C28 120.5(5) . 2_674 ?
C10 C11 C28 121.0(6) . 2_674 ?
O7 C14 O6 123.4(6) 4_565 . ?
O7 C14 C15 119.6(6) 4_565 . ?
O6 C14 C15 117.0(5) . . ?
O7 C14 Ba2 66.5(4) 4_565 . ?
O6 C14 Ba2 60.0(3) . . ?
C15 C14 Ba2 160.4(4) . . ?
C16 C15 C20 118.9(6) . . ?
C16 C15 C14 120.1(5) . . ?
C20 C15 C14 121.0(6) . . ?
C15 C16 C17 120.9(6) . . ?
C18 C17 C16 119.0(6) . . ?
C17 C18 O12 123.7(6) . . ?
C17 C18 C19 121.1(6) . . ?
O12 C18 C19 115.0(6) . . ?
C24 C25 O12 114.6(5) . 2_764 ?
C24 C25 C26 120.9(6) . . ?
O12 C25 C26 124.4(6) 2_764 . ?
C23 C24 C25 119.4(6) . . ?
C24 C23 C22 120.5(6) . . ?
C27 C22 C23 118.6(6) . . ?
C27 C22 C21 121.3(5) . . ?
C23 C22 C21 120.0(6) . . ?
C26 C27 C22 121.7(6) . . ?
C27 C26 C25 118.5(6) . . ?
C18 C19 C20 119.1(6) . . ?
C19 C20 C15 120.8(6) . . ?
C7 C2 C3 118.1(6) . . ?
C7 C2 C1 121.8(5) . . ?
C3 C2 C1 120.0(6) . . ?
C6 C7 C2 121.8(6) . . ?
C7 C6 C5 118.3(6) . . ?
C4 C5 O11 116.2(6) . . ?
C4 C5 C6 120.8(6) . . ?
O11 C5 C6 122.8(7) . . ?
C5 O11 C8 123.7(5) . . ?
C9 C8 O11 114.9(6) . . ?
C9 C8 C13 120.3(6) . . ?
O11 C8 C13 124.5(6) . . ?
C10 C9 C8 120.6(6) . . ?
C9 C10 C11 120.5(6) . . ?
C11 C12 C13 121.5(6) . . ?
C12 C13 C8 118.6(6) . . ?
C5 C4 C3 120.1(7) . . ?
C4 C3 C2 120.9(6) . . ?
O8 C28 O13 122.6(6) . . ?
O8 C28 C11 118.1(5) . 2_675 ?
O13 C28 C11 119.3(6) . 2_675 ?
O9 C21 O10 123.2(7) . . ?
O9 C21 C22 119.3(6) . . ?
O10 C21 C22 117.4(6) . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.267

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1012410'
