# 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 2015

####################################################################### 
# 
# 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_szg222
_audit_block_doi                 10.5517/cc140g3q
_database_code_depnum_ccdc_archive 'CCDC 1043122'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H15 Ca N O9 P2'
_chemical_formula_weight         395.25

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9927(4)
_cell_length_b                   8.0857(5)
_cell_length_c                   14.2010(9)
_cell_angle_alpha                101.0160(10)
_cell_angle_beta                 95.0910(10)
_cell_angle_gamma                101.3240(10)
_cell_volume                     766.12(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2898
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      20.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9432
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4392
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unnetI/netI    0.0259
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         26.50
_reflns_number_total             3114
_reflns_number_gt                2760
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.8674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3114
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.58738(6) 0.73463(5) 0.38420(3) 0.01321(12) Uani 1 1 d . . .
P1 P 1.32416(8) 0.29289(7) 0.35862(4) 0.01522(14) Uani 1 1 d . . .
P2 P 1.07284(7) 0.72289(7) 0.32857(4) 0.01438(14) Uani 1 1 d . . .
O1 O 1.3057(3) 0.1352(2) 0.27178(12) 0.0242(4) Uani 1 1 d . . .
O2 O 1.4585(2) 0.4419(2) 0.33372(12) 0.0235(4) Uani 1 1 d . . .
O3 O 1.3767(2) 0.2449(2) 0.45220(11) 0.0268(4) Uani 1 1 d . . .
O4 O 1.0528(2) 0.8537(2) 0.26476(12) 0.0229(3) Uani 1 1 d . . .
H4B H 0.9376 0.8137 0.2343 0.027 Uiso 1 1 d R . .
O5 O 1.2663(2) 0.77408(19) 0.39362(11) 0.0186(3) Uani 1 1 d . . .
O6 O 0.8935(2) 0.6772(2) 0.37785(12) 0.0247(4) Uani 1 1 d . . .
O7 O 0.4511(3) 0.2455(3) -0.21660(12) 0.0332(4) Uani 1 1 d . . .
O8 O 0.2089(2) 0.2193(3) -0.12435(12) 0.0332(4) Uani 1 1 d . . .
O9 O 0.6784(2) 1.0450(2) 0.41710(12) 0.0251(4) Uani 1 1 d . . .
H9A H 0.5808 1.0863 0.4338 0.038 Uiso 1 1 d R . .
H9B H 0.7737 1.0803 0.4627 0.038 Uiso 1 1 d R . .
N1 N 0.9638(3) 0.3691(2) 0.27765(13) 0.0186(4) Uani 1 1 d . . .
C1 C 1.0771(3) 0.3348(3) 0.36592(15) 0.0173(4) Uani 1 1 d . . .
H1A H 0.9972 0.2364 0.3841 0.021 Uiso 1 1 d R . .
H1B H 1.0879 0.4335 0.4186 0.021 Uiso 1 1 d R . .
C2 C 1.0680(3) 0.5215(3) 0.24130(15) 0.0180(4) Uani 1 1 d . . .
H2A H 1.0003 0.5239 0.1791 0.022 Uiso 1 1 d R . .
H2B H 1.2014 0.5107 0.2327 0.022 Uiso 1 1 d R . .
C3 C 0.9006(4) 0.2060(3) 0.19859(17) 0.0288(5) Uani 1 1 d . . .
H3A H 1.0169 0.1701 0.1773 0.035 Uiso 1 1 d R . .
H3B H 0.8280 0.1147 0.2253 0.035 Uiso 1 1 d R . .
C4 C 0.7739(3) 0.2291(3) 0.11225(16) 0.0227(5) Uani 1 1 d . . .
C5 C 0.5919(4) 0.2679(4) 0.12132(18) 0.0392(7) Uani 1 1 d . . .
H5 H 0.5514 0.2898 0.1822 0.047 Uiso 1 1 d R . .
C6 C 0.4696(4) 0.2745(4) 0.04113(18) 0.0375(7) Uani 1 1 d . . .
H6 H 0.3466 0.2991 0.0482 0.045 Uiso 1 1 d R . .
C7 C 0.7143(4) 0.2131(4) -0.05893(18) 0.0333(6) Uani 1 1 d . . .
H7 H 0.7577 0.1969 -0.1194 0.040 Uiso 1 1 d R . .
C8 C 0.8363(4) 0.2054(4) 0.02205(18) 0.0342(6) Uani 1 1 d . . .
H8A H 0.9610 0.1841 0.0155 0.041 Uiso 1 1 d R . .
C9 C 0.5293(3) 0.2448(3) -0.05020(16) 0.0211(5) Uani 1 1 d . . .
C10 C 0.3923(3) 0.2382(3) -0.13853(16) 0.0221(5) Uani 1 1 d . . .
H1C H 1.240(5) 0.054(4) 0.277(2) 0.044(10) Uiso 1 1 d . . .
H1 H 0.858(5) 0.414(4) 0.301(2) 0.050(9) Uiso 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
Ca1 O6 2.2838(15) . ?
Ca1 O3 2.2850(16) 2_766 ?
Ca1 O2 2.3079(16) 1_455 ?
Ca1 O5 2.3406(14) 1_455 ?
Ca1 O9 2.4070(16) . ?
Ca1 O7 2.4109(17) 2_665 ?
P1 O3 1.4895(16) . ?
P1 O2 1.4956(16) . ?
P1 O1 1.5713(17) . ?
P1 C1 1.832(2) . ?
P2 O5 1.5058(15) . ?
P2 O6 1.5069(16) . ?
P2 O4 1.5364(16) . ?
P2 C2 1.841(2) . ?
P2 H4B 1.9102 . ?
O1 H1C 0.75(3) . ?
O2 Ca1 2.3079(16) 1_655 ?
O3 Ca1 2.2850(16) 2_766 ?
O4 H4B 0.8500 . ?
O5 Ca1 2.3406(14) 1_655 ?
O7 C10 1.224(3) . ?
O7 Ca1 2.4109(17) 2_665 ?
O8 C10 1.300(3) . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?
N1 C2 1.507(3) . ?
N1 C3 1.521(3) . ?
N1 C1 1.523(3) . ?
N1 H1 0.94(3) . ?
C1 H1A 0.9702 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9698 . ?
C2 H2B 0.9700 . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9699 . ?
C3 H3B 0.9700 . ?
C4 C5 1.380(4) . ?
C4 C8 1.381(3) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C9 1.389(3) . ?
C6 H6 0.9300 . ?
C7 C9 1.379(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9298 . ?
C8 H8A 0.9301 . ?
C9 C10 1.495(3) . ?

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 Ca1 O3 90.29(6) . 2_766 ?
O6 Ca1 O2 88.14(6) . 1_455 ?
O3 Ca1 O2 99.42(6) 2_766 1_455 ?
O6 Ca1 O5 175.85(6) . 1_455 ?
O3 Ca1 O5 88.16(6) 2_766 1_455 ?
O2 Ca1 O5 88.32(6) 1_455 1_455 ?
O6 Ca1 O9 98.79(6) . . ?
O3 Ca1 O9 87.43(6) 2_766 . ?
O2 Ca1 O9 170.27(6) 1_455 . ?
O5 Ca1 O9 84.98(5) 1_455 . ?
O6 Ca1 O7 92.99(6) . 2_665 ?
O3 Ca1 O7 172.14(7) 2_766 2_665 ?
O2 Ca1 O7 87.83(6) 1_455 2_665 ?
O5 Ca1 O7 89.03(6) 1_455 2_665 ?
O9 Ca1 O7 85.01(6) . 2_665 ?
O3 P1 O2 117.82(10) . . ?
O3 P1 O1 110.55(10) . . ?
O2 P1 O1 106.29(9) . . ?
O3 P1 C1 104.06(9) . . ?
O2 P1 C1 110.68(9) . . ?
O1 P1 C1 107.04(10) . . ?
O5 P2 O6 115.42(9) . . ?
O5 P2 O4 111.64(9) . . ?
O6 P2 O4 112.78(9) . . ?
O5 P2 C2 108.78(9) . . ?
O6 P2 C2 103.17(10) . . ?
O4 P2 C2 103.95(9) . . ?
O5 P2 H4B 137.4 . . ?
O6 P2 H4B 93.8 . . ?
O4 P2 H4B 25.7 . . ?
C2 P2 H4B 92.5 . . ?
P1 O1 H1C 115(3) . . ?
P1 O2 Ca1 143.06(10) . 1_655 ?
P1 O3 Ca1 157.64(11) . 2_766 ?
P2 O4 H4B 102.5 . . ?
P2 O5 Ca1 137.13(9) . 1_655 ?
P2 O6 Ca1 139.63(10) . . ?
C10 O7 Ca1 153.85(16) . 2_665 ?
Ca1 O9 H9A 109.4 . . ?
Ca1 O9 H9B 109.4 . . ?
H9A O9 H9B 109.5 . . ?
C2 N1 C3 112.72(17) . . ?
C2 N1 C1 113.92(16) . . ?
C3 N1 C1 110.91(17) . . ?
C2 N1 H1 99(2) . . ?
C3 N1 H1 114(2) . . ?
C1 N1 H1 106(2) . . ?
N1 C1 P1 119.41(15) . . ?
N1 C1 H1A 107.4 . . ?
P1 C1 H1A 107.5 . . ?
N1 C1 H1B 107.5 . . ?
P1 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
N1 C2 P2 109.81(14) . . ?
N1 C2 H2A 109.7 . . ?
P2 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
P2 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 N1 113.18(19) . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3B 108.9 . . ?
N1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C8 119.0(2) . . ?
C5 C4 C3 120.9(2) . . ?
C8 C4 C3 120.1(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C9 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C9 C6 H6 119.8 . . ?
C9 C7 C8 120.4(2) . . ?
C9 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C4 C8 C7 120.5(2) . . ?
C4 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C7 C9 C6 119.0(2) . . ?
C7 C9 C10 120.1(2) . . ?
C6 C9 C10 120.8(2) . . ?
O7 C10 O8 124.5(2) . . ?
O7 C10 C9 121.8(2) . . ?
O8 C10 C9 113.72(19) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_szg223
_audit_block_doi                 10.5517/cc140g4r
_database_code_depnum_ccdc_archive 'CCDC 1043123'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H17 N O10 P2 Sr'
_chemical_formula_weight         460.81

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0359(6)
_cell_length_b                   8.0803(8)
_cell_length_c                   16.5511(15)
_cell_angle_alpha                93.878(2)
_cell_angle_beta                 95.2730(10)
_cell_angle_gamma                102.285(2)
_cell_volume                     782.25(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1597
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4472
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unnetI/netI    0.0508
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         26.50
_reflns_number_total             3190
_reflns_number_gt                2670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0503P)²+0.2510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3190
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.20131(6) 0.34703(5) 0.43517(2) 0.01463(12) Uani 1 1 d . . .
P1 P -0.23817(15) 0.47065(12) 0.33911(5) 0.0133(2) Uani 1 1 d . . .
P2 P 0.34660(16) 0.96006(13) 0.32961(6) 0.0146(2) Uani 1 1 d . . .
O1 O -0.0804(4) 0.3581(4) 0.31142(15) 0.0192(6) Uani 1 1 d . . .
O2 O -0.1354(4) 0.5730(4) 0.41861(15) 0.0229(6) Uani 1 1 d . . .
O3 O -0.4831(4) 0.3729(3) 0.33913(15) 0.0180(6) Uani 1 1 d . . .
O4 O 0.3933(5) 1.0812(4) 0.26034(15) 0.0219(6) Uani 1 1 d . . .
H4A H 0.4856 1.1728 0.2800 0.033 Uiso 1 1 d R . .
O5 O 0.5559(4) 0.8993(4) 0.35929(15) 0.0200(6) Uani 1 1 d . . .
H5A H 0.6560 0.9833 0.3827 0.030 Uiso 1 1 d R . .
O6 O 0.2256(4) 1.0365(4) 0.39331(16) 0.0205(6) Uani 1 1 d . . .
O7 O -0.2437(6) 0.5371(5) -0.1594(2) 0.0533(10) Uani 1 1 d . . .
O8 O 0.0880(5) 0.7229(4) -0.15774(17) 0.0349(8) Uani 1 1 d . . .
H8 H 0.0795 0.6835 -0.2052 0.052 Uiso 1 1 d R . .
O9 O 0.5679(4) 0.3366(3) 0.53191(15) 0.0189(6) Uani 1 1 d . . .
H9A H 0.6178 0.2502 0.5166 0.023 Uiso 1 1 d R . .
H9C H 0.5337 0.3294 0.5804 0.023 Uiso 1 1 d R . .
O10 O -0.1605(4) 0.1377(4) 0.47019(16) 0.0207(6) Uani 1 1 d . . .
H10A H -0.1266 0.0437 0.4802 0.025 Uiso 1 1 d R . .
H10B H -0.2087 0.1798 0.5118 0.031 Uiso 1 1 d R . .
N1 N -0.0954(5) 0.7862(4) 0.27280(18) 0.0148(6) Uani 1 1 d . . .
C1 C -0.2608(6) 0.6167(5) 0.2596(2) 0.0160(8) Uani 1 1 d . . .
H1A H -0.2401 0.5608 0.2080 0.019 Uiso 1 1 d R . .
H1B H -0.4143 0.6365 0.2550 0.019 Uiso 1 1 d R . .
C2 C 0.1489(2) 0.76949(18) 0.28125(8) 0.0160(8) Uani 1 1 d . . .
H2A H 0.1921 0.7438 0.2276 0.019 Uiso 1 1 d R . .
H2B H 0.1617 0.6747 0.3130 0.019 Uiso 1 1 d R . .
C3 C -0.1393(2) 0.90388(18) 0.20816(8) 0.0187(8) Uani 1 1 d R . .
H3A H -0.2908 0.9251 0.2110 0.022 Uiso 1 1 d R . .
H3B H -0.0308 1.0119 0.2207 0.022 Uiso 1 1 d R . .
C4 C -0.1220(2) 0.83639(18) 0.12211(8) 0.0186(8) Uani 1 1 d R . .
C5 C -0.3160(2) 0.74581(18) 0.07384(8) 0.0261(9) Uani 1 1 d R . .
H5 H -0.4557 0.7254 0.0951 0.031 Uiso 1 1 d R . .
C6 C -0.3041(2) 0.68552(18) -0.00591(8) 0.0309(10) Uani 1 1 d R . .
H6 H -0.4345 0.6237 -0.0376 0.037 Uiso 1 1 d R . .
C7 C -0.0955(2) 0.71769(18) -0.03837(8) 0.0258(9) Uani 1 1 d R . .
C8 C 0.0955(2) 0.80867(18) 0.00866(8) 0.0268(10) Uani 1 1 d R . .
H8A H 0.2345 0.8295 -0.0131 0.032 Uiso 1 1 d R . .
C9 C 0.0853(2) 0.87064(18) 0.08850(8) 0.0251(9) Uani 1 1 d R . .
H9 H 0.2158 0.9343 0.1194 0.030 Uiso 1 1 d R . .
C10 C -0.0943(2) 0.64884(18) -0.12452(8) 0.0286(10) Uani 1 1 d R . .


_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 2.551(3) 2_566 ?
Sr1 O1 2.558(2) . ?
Sr1 O3 2.575(2) 1_655 ?
Sr1 O6 2.596(3) 1_545 ?
Sr1 O10 2.600(3) . ?
Sr1 O9 2.629(3) . ?
Sr1 O9 2.632(3) 2_666 ?
Sr1 O2 3.014(3) . ?
Sr1 Sr1 4.2171(7) 2_666 ?
Sr1 Sr1 4.4068(7) 2_566 ?
P1 O2 1.511(3) . ?
P1 O3 1.521(3) . ?
P1 O1 1.528(3) . ?
P1 C1 1.842(4) . ?
P2 O5 1.504(3) . ?
P2 O6 1.507(3) . ?
P2 O4 1.564(3) . ?
P2 C2 1.8197(17) . ?
O2 Sr1 2.551(3) 2_566 ?
O3 Sr1 2.575(2) 1_455 ?
O4 H4A 0.8501 . ?
O5 H5A 0.8500 . ?
O6 Sr1 2.596(3) 1_565 ?
O7 C10 1.204(4) . ?
O8 C10 1.322(3) . ?
O8 H8 0.8200 . ?
O9 Sr1 2.632(3) 2_666 ?
O9 H9A 0.8499 . ?
O9 H9C 0.8501 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8501 . ?
N1 C1 1.502(5) . ?
N1 C2 1.504(3) . ?
N1 C3 1.521(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9701 . ?
C2 H2B 0.9700 . ?
C3 C4 1.5111 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.3891 . ?
C4 C9 1.3971 . ?
C5 C6 1.3892 . ?
C5 H5 0.9301 . ?
C6 C7 1.3948 . ?
C6 H6 0.9300 . ?
C7 C8 1.3686 . ?
C7 C10 1.4963 . ?
C8 C9 1.3927 . ?
C8 H8A 0.9300 . ?
C9 H9 0.9299 . ?

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 O1 123.50(8) 2_566 . ?
O2 Sr1 O3 141.78(9) 2_566 1_655 ?
O1 Sr1 O3 88.06(8) . 1_655 ?
O2 Sr1 O6 118.97(9) 2_566 1_545 ?
O1 Sr1 O6 93.37(9) . 1_545 ?
O3 Sr1 O6 74.84(8) 1_655 1_545 ?
O2 Sr1 O10 71.60(9) 2_566 . ?
O1 Sr1 O10 79.20(8) . . ?
O3 Sr1 O10 141.82(9) 1_655 . ?
O6 Sr1 O10 70.24(8) 1_545 . ?
O2 Sr1 O9 71.41(8) 2_566 . ?
O1 Sr1 O9 164.36(8) . . ?
O3 Sr1 O9 76.35(8) 1_655 . ?
O6 Sr1 O9 81.60(8) 1_545 . ?
O10 Sr1 O9 112.49(8) . . ?
O2 Sr1 O9 75.25(9) 2_566 2_666 ?
O1 Sr1 O9 104.26(8) . 2_666 ?
O3 Sr1 O9 76.34(8) 1_655 2_666 ?
O6 Sr1 O9 145.48(8) 1_545 2_666 ?
O10 Sr1 O9 141.61(8) . 2_666 ?
O9 Sr1 O9 73.44(9) . 2_666 ?
O2 Sr1 O2 75.57(9) 2_566 . ?
O1 Sr1 O2 52.34(8) . . ?
O3 Sr1 O2 118.91(8) 1_655 . ?
O6 Sr1 O2 139.15(8) 1_545 . ?
O10 Sr1 O2 80.76(8) . . ?
O9 Sr1 O2 137.36(8) . . ?
O9 Sr1 O2 72.64(8) 2_666 . ?
O2 Sr1 Sr1 69.04(6) 2_566 2_666 ?
O1 Sr1 Sr1 138.95(6) . 2_666 ?
O3 Sr1 Sr1 72.87(6) 1_655 2_666 ?
O6 Sr1 Sr1 115.04(6) 1_545 2_666 ?
O10 Sr1 Sr1 136.69(6) . 2_666 ?
O9 Sr1 Sr1 36.74(6) . 2_666 ?
O9 Sr1 Sr1 36.70(5) 2_666 2_666 ?
O2 Sr1 Sr1 105.81(6) . 2_666 ?
O2 Sr1 Sr1 41.47(6) 2_566 2_566 ?
O1 Sr1 Sr1 84.36(6) . 2_566 ?
O3 Sr1 Sr1 141.75(6) 1_655 2_566 ?
O6 Sr1 Sr1 142.91(6) 1_545 2_566 ?
O10 Sr1 Sr1 72.99(6) . 2_566 ?
O9 Sr1 Sr1 108.57(6) . 2_566 ?
O9 Sr1 Sr1 69.43(6) 2_666 2_566 ?
O2 Sr1 Sr1 34.10(5) . 2_566 ?
Sr1 Sr1 Sr1 88.810(15) 2_666 2_566 ?
O2 P1 O3 114.59(15) . . ?
O2 P1 O1 110.10(15) . . ?
O3 P1 O1 112.86(16) . . ?
O2 P1 C1 109.16(17) . . ?
O3 P1 C1 103.02(15) . . ?
O1 P1 C1 106.52(16) . . ?
O5 P2 O6 116.89(15) . . ?
O5 P2 O4 111.75(15) . . ?
O6 P2 O4 110.38(16) . . ?
O5 P2 C2 104.48(13) . . ?
O6 P2 C2 106.98(12) . . ?
O4 P2 C2 105.42(12) . . ?
P1 O1 Sr1 106.72(13) . . ?
P1 O2 Sr1 145.40(15) . 2_566 ?
P1 O2 Sr1 88.51(13) . . ?
Sr1 O2 Sr1 104.43(9) 2_566 . ?
P1 O3 Sr1 137.72(15) . 1_455 ?
P2 O4 H4A 109.0 . . ?
P2 O5 H5A 109.1 . . ?
P2 O6 Sr1 132.62(15) . 1_565 ?
C10 O8 H8 109.5 . . ?
Sr1 O9 Sr1 106.56(9) . 2_666 ?
Sr1 O9 H9A 109.2 . . ?
Sr1 O9 H9A 127.8 2_666 . ?
Sr1 O9 H9C 109.2 . . ?
Sr1 O9 H9C 92.5 2_666 . ?
H9A O9 H9C 109.6 . . ?
Sr1 O10 H10A 109.2 . . ?
Sr1 O10 H10B 109.3 . . ?
H10A O10 H10B 109.6 . . ?
C1 N1 C2 112.5(2) . . ?
C1 N1 C3 112.3(2) . . ?
C2 N1 C3 111.7(2) . . ?
N1 C1 P1 115.9(2) . . ?
N1 C1 H1A 108.4 . . ?
P1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
P1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
N1 C2 P2 113.34(15) . . ?
N1 C2 H2A 108.8 . . ?
P2 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
P2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 N1 114.50(13) . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3B 108.7 . . ?
N1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C9 119.0 . . ?
C5 C4 C3 120.0 . . ?
C9 C4 C3 121.0 . . ?
C4 C5 C6 120.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.7 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.6 . . ?
C8 C7 C10 123.3 . . ?
C6 C7 C10 117.1 . . ?
C7 C8 C9 121.1 . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 119.7 . . ?
C8 C9 H9 120.2 . . ?
C4 C9 H9 120.1 . . ?
O7 C10 O8 123.9(2) . . ?
O7 C10 C7 123.23(17) . . ?
O8 C10 C7 112.91(15) . . ?

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
O8 H8 O1 0.82 1.77 2.577(4) 168.4 2_565

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_szg224
_audit_block_doi                 10.5517/cc140g5s
_database_code_depnum_ccdc_archive 'CCDC 1043124'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H15 Ba N O9 P2'
_chemical_formula_weight         492.51

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.4566(7)
_cell_length_b                   8.6781(12)
_cell_length_c                   16.081(2)
_cell_angle_alpha                92.800(2)
_cell_angle_beta                 92.173(2)
_cell_angle_gamma                105.253(2)
_cell_volume                     732.78(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2477
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      30.59

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8606
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4144
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unnetI/netI    0.0419
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         26.50
_reflns_number_total             2968
_reflns_number_gt                2664
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0999P)²+9.5098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2968
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.49698(8) 0.74878(6) 0.05799(3) 0.01343(19) Uani 1 1 d . . .
P1 P 0.1986(4) 0.0354(2) 0.14384(13) 0.0129(4) Uani 1 1 d . . .
P2 P 0.8491(4) 0.5065(2) 0.15067(13) 0.0124(4) Uani 1 1 d . . .
O1 O 0.2207(11) -0.1129(7) 0.1923(4) 0.0207(13) Uani 1 1 d . . .
H1C H 0.1449 -0.1981 0.1635 0.031 Uiso 1 1 d R . .
O2 O -0.0742(11) 0.0410(7) 0.1312(4) 0.0189(12) Uani 1 1 d . . .
O3 O 0.3536(11) 0.0450(7) 0.0688(4) 0.0199(13) Uani 1 1 d . . .
O4 O 0.6365(11) 0.4421(7) 0.0856(4) 0.0183(12) Uani 1 1 d . . .
O5 O 1.1130(11) 0.5119(7) 0.1240(4) 0.0190(12) Uani 1 1 d . . .
O6 O 0.8286(11) 0.6699(7) 0.1898(4) 0.0174(12) Uani 1 1 d . . .
H6A H 0.7572 0.6592 0.2360 0.026 Uiso 1 1 d R . .
O7 O 0.6237(17) 0.4500(11) 0.6613(6) 0.050(2) Uani 1 1 d . . .
O8 O 0.2699(16) 0.2482(9) 0.6581(5) 0.0381(18) Uani 1 1 d . . .
H8 H 0.1415 0.2456 0.6259 0.046 Uiso 1 1 d R . .
O9 O -0.0170(11) 0.7386(8) -0.0024(4) 0.0198(12) Uani 1 1 d . . .
H9A H -0.0185 0.8284 -0.0210 0.030 Uiso 1 1 d R . .
H9B H -0.0655 0.6656 -0.0413 0.030 Uiso 1 1 d R . .
N1 N 0.6395(13) 0.2124(8) 0.2262(4) 0.0146(14) Uani 1 1 d . . .
C1 C 0.3656(15) 0.2087(10) 0.2106(5) 0.0166(16) Uani 1 1 d . . .
H1A H 0.3545 0.3055 0.1848 0.020 Uiso 1 1 d R . .
H1B H 0.2850 0.2059 0.2634 0.020 Uiso 1 1 d R . .
C2 C 0.7997(16) 0.3833(10) 0.2423(5) 0.0174(16) Uani 1 1 d . . .
H2A H 0.9650 0.3809 0.2658 0.021 Uiso 1 1 d R . .
H2B H 0.7205 0.4358 0.2841 0.021 Uiso 1 1 d R . .
C3 C 0.6780(16) 0.1077(10) 0.2963(5) 0.0183(17) Uani 1 1 d . . .
H3A H 0.5699 0.0003 0.2837 0.022 Uiso 1 1 d R . .
H3B H 0.8530 0.1015 0.2981 0.022 Uiso 1 1 d R . .
C4 C 0.6198(17) 0.1661(10) 0.3814(6) 0.0200(17) Uani 1 1 d . . .
C5 C 0.3831(18) 0.1061(11) 0.4139(6) 0.0242(19) Uani 1 1 d . . .
H5 H 0.2564 0.0302 0.3827 0.029 Uiso 1 1 d R . .
C6 C 0.3364(18) 0.1590(12) 0.4932(6) 0.0255(19) Uani 1 1 d . . .
H6 H 0.1768 0.1192 0.5140 0.031 Uiso 1 1 d R . .
C7 C 0.5223(19) 0.2692(12) 0.5414(6) 0.0256(19) Uani 1 1 d . . .
C8 C 0.7627(18) 0.3244(12) 0.5101(6) 0.026(2) Uani 1 1 d . . .
H8A H 0.8916 0.3960 0.5426 0.031 Uiso 1 1 d R . .
C9 C 0.8099(17) 0.2741(12) 0.4313(6) 0.0241(19) Uani 1 1 d . . .
H9 H 0.9707 0.3123 0.4112 0.029 Uiso 1 1 d R . .
C10 C 0.477(2) 0.3311(13) 0.6262(6) 0.029(2) 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 O4 2.733(6) 2_665 ?
Ba1 O3 2.781(6) 2_665 ?
Ba1 O5 2.804(6) 1_455 ?
Ba1 O3 2.876(6) 1_565 ?
Ba1 O9 2.880(6) 1_655 ?
Ba1 O9 2.911(6) . ?
Ba1 O6 2.956(6) . ?
Ba1 O4 3.003(6) . ?
Ba1 O1 3.053(7) 1_565 ?
Ba1 O2 3.110(6) 1_665 ?
Ba1 P1 3.565(2) 1_565 ?
Ba1 Ba1 4.6278(11) 2_665 ?
P1 O3 1.494(6) . ?
P1 O2 1.508(6) . ?
P1 O1 1.566(6) . ?
P1 C1 1.814(9) . ?
P1 Ba1 3.565(2) 1_545 ?
P2 O4 1.504(6) . ?
P2 O5 1.507(6) . ?
P2 O6 1.556(6) . ?
P2 C2 1.849(9) . ?
O1 Ba1 3.053(7) 1_545 ?
O1 H1C 0.8500 . ?
O2 Ba1 3.110(6) 1_445 ?
O3 Ba1 2.781(6) 2_665 ?
O3 Ba1 2.876(6) 1_545 ?
O4 Ba1 2.733(6) 2_665 ?
O5 Ba1 2.804(6) 1_655 ?
O6 H6A 0.8500 . ?
O7 C10 1.225(13) . ?
O8 C10 1.309(13) . ?
O8 H8 0.8500 . ?
O9 Ba1 2.880(6) 1_455 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
N1 C1 1.498(10) . ?
N1 C2 1.515(10) . ?
N1 C3 1.523(10) . ?
C1 H1A 0.9699 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.511(12) . ?
C3 H3A 0.9699 . ?
C3 H3B 0.9700 . ?
C4 C5 1.392(13) . ?
C4 C9 1.397(13) . ?
C5 C6 1.390(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(14) . ?
C7 C10 1.494(13) . ?
C8 C9 1.376(14) . ?
C8 H8A 0.9301 . ?
C9 H9 0.9299 . ?

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 O3 75.54(19) 2_665 2_665 ?
O4 Ba1 O5 83.46(18) 2_665 1_455 ?
O3 Ba1 O5 148.05(18) 2_665 1_455 ?
O4 Ba1 O3 118.04(18) 2_665 1_565 ?
O3 Ba1 O3 63.2(2) 2_665 1_565 ?
O5 Ba1 O3 108.35(17) 1_455 1_565 ?
O4 Ba1 O9 77.43(18) 2_665 1_655 ?
O3 Ba1 O9 67.50(17) 2_665 1_655 ?
O5 Ba1 O9 131.01(17) 1_455 1_655 ?
O3 Ba1 O9 120.50(17) 1_565 1_655 ?
O4 Ba1 O9 69.15(18) 2_665 . ?
O3 Ba1 O9 84.58(17) 2_665 . ?
O5 Ba1 O9 65.35(17) 1_455 . ?
O3 Ba1 O9 63.09(17) 1_565 . ?
O9 Ba1 O9 140.9(2) 1_655 . ?
O4 Ba1 O6 120.58(17) 2_665 . ?
O3 Ba1 O6 127.06(17) 2_665 . ?
O5 Ba1 O6 84.37(16) 1_455 . ?
O3 Ba1 O6 121.02(17) 1_565 . ?
O9 Ba1 O6 68.29(17) 1_655 . ?
O9 Ba1 O6 147.63(16) . . ?
O4 Ba1 O4 72.52(19) 2_665 . ?
O3 Ba1 O4 127.58(17) 2_665 . ?
O5 Ba1 O4 65.58(16) 1_455 . ?
O3 Ba1 O4 167.98(17) 1_565 . ?
O9 Ba1 O4 65.72(16) 1_655 . ?
O9 Ba1 O4 119.68(17) . . ?
O6 Ba1 O4 49.68(16) . . ?
O4 Ba1 O1 136.62(17) 2_665 1_565 ?
O3 Ba1 O1 112.74(17) 2_665 1_565 ?
O5 Ba1 O1 67.92(16) 1_455 1_565 ?
O3 Ba1 O1 49.56(16) 1_565 1_565 ?
O9 Ba1 O1 145.89(17) 1_655 1_565 ?
O9 Ba1 O1 69.48(17) . 1_565 ?
O6 Ba1 O1 89.32(16) . 1_565 ?
O4 Ba1 O1 119.12(16) . 1_565 ?
O4 Ba1 O2 139.88(17) 2_665 1_665 ?
O3 Ba1 O2 71.85(17) 2_665 1_665 ?
O5 Ba1 O2 135.48(17) 1_455 1_665 ?
O3 Ba1 O2 65.70(16) 1_565 1_665 ?
O9 Ba1 O2 68.95(17) 1_655 1_665 ?
O9 Ba1 O2 128.78(16) . 1_665 ?
O6 Ba1 O2 66.15(15) . 1_665 ?
O4 Ba1 O2 110.63(15) . 1_665 ?
O1 Ba1 O2 78.68(16) 1_565 1_665 ?
O4 Ba1 P1 128.51(13) 2_665 1_565 ?
O3 Ba1 P1 87.10(13) 2_665 1_565 ?
O5 Ba1 P1 87.48(13) 1_455 1_565 ?
O3 Ba1 P1 23.88(12) 1_565 1_565 ?
O9 Ba1 P1 138.81(13) 1_655 1_565 ?
O9 Ba1 P1 61.10(13) . 1_565 ?
O6 Ba1 P1 108.67(12) . 1_565 ?
O4 Ba1 P1 145.03(12) . 1_565 ?
O1 Ba1 P1 25.91(11) 1_565 1_565 ?
O2 Ba1 P1 72.61(11) 1_665 1_565 ?
O4 Ba1 Ba1 38.23(13) 2_665 2_665 ?
O3 Ba1 Ba1 104.37(13) 2_665 2_665 ?
O5 Ba1 Ba1 70.40(13) 1_455 2_665 ?
O3 Ba1 Ba1 155.81(13) 1_565 2_665 ?
O9 Ba1 Ba1 66.71(13) 1_655 2_665 ?
O9 Ba1 Ba1 96.37(13) . 2_665 ?
O6 Ba1 Ba1 83.15(11) . 2_665 ?
O4 Ba1 Ba1 34.29(11) . 2_665 ?
O1 Ba1 Ba1 138.16(11) 1_565 2_665 ?
O2 Ba1 Ba1 132.86(11) 1_665 2_665 ?
P1 Ba1 Ba1 154.08(4) 1_565 2_665 ?
O3 P1 O2 117.7(4) . . ?
O3 P1 O1 109.0(4) . . ?
O2 P1 O1 111.8(3) . . ?
O3 P1 C1 104.2(4) . . ?
O2 P1 C1 108.0(4) . . ?
O1 P1 C1 105.3(4) . . ?
O3 P1 Ba1 51.2(2) . 1_545 ?
O2 P1 Ba1 128.5(3) . 1_545 ?
O1 P1 Ba1 58.5(3) . 1_545 ?
C1 P1 Ba1 123.5(3) . 1_545 ?
O4 P2 O5 116.0(4) . . ?
O4 P2 O6 109.8(3) . . ?
O5 P2 O6 112.8(3) . . ?
O4 P2 C2 110.1(4) . . ?
O5 P2 C2 106.1(4) . . ?
O6 P2 C2 100.9(4) . . ?
P1 O1 Ba1 95.6(3) . 1_545 ?
P1 O1 H1C 109.2 . . ?
Ba1 O1 H1C 59.6 1_545 . ?
P1 O2 Ba1 122.6(3) . 1_445 ?
P1 O3 Ba1 138.2(3) . 2_665 ?
P1 O3 Ba1 104.9(3) . 1_545 ?
Ba1 O3 Ba1 116.8(2) 2_665 1_545 ?
P2 O4 Ba1 143.3(3) . 2_665 ?
P2 O4 Ba1 98.1(3) . . ?
Ba1 O4 Ba1 107.48(19) 2_665 . ?
P2 O5 Ba1 133.3(3) . 1_655 ?
P2 O6 Ba1 98.7(3) . . ?
P2 O6 H6A 111.6 . . ?
Ba1 O6 H6A 111.6 . . ?
C10 O8 H8 109.8 . . ?
Ba1 O9 Ba1 140.9(2) 1_455 . ?
Ba1 O9 H9A 83.5 1_455 . ?
Ba1 O9 H9A 109.4 . . ?
Ba1 O9 H9B 99.8 1_455 . ?
Ba1 O9 H9B 109.4 . . ?
H9A O9 H9B 109.5 . . ?
C1 N1 C2 110.3(6) . . ?
C1 N1 C3 112.3(6) . . ?
C2 N1 C3 111.8(6) . . ?
N1 C1 P1 111.4(6) . . ?
N1 C1 H1A 109.5 . . ?
P1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 P2 116.0(6) . . ?
N1 C2 H2A 108.2 . . ?
P2 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
P2 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 N1 114.3(7) . . ?
C4 C3 H3A 108.5 . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3B 108.6 . . ?
N1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C9 118.7(8) . . ?
C5 C4 C3 121.1(8) . . ?
C9 C4 C3 120.1(8) . . ?
C6 C5 C4 119.9(9) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 121.2(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 118.8(9) . . ?
C6 C7 C10 122.6(9) . . ?
C8 C7 C10 118.6(9) . . ?
C9 C8 C7 120.4(9) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C4 120.9(8) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.6 . . ?
O7 C10 O8 124.0(10) . . ?
O7 C10 C7 121.7(10) . . ?
O8 C10 C7 114.3(9) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         4.886
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.233
