# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_ba_altfbdc_2
_database_code_depnum_ccdc_archive 'CCDC 1046525'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H18 Ba2 F8 N2 O11'
_chemical_formula_sum            'C26 H18 Ba2 F8 N2 O11'
_chemical_formula_weight         961.10
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.0904(5)
_cell_length_b                   32.270(2)
_cell_length_c                   7.2698(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.997(2)
_cell_angle_gamma                90
_cell_volume                     1468.72(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 108
	           Slice: -35.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -120.0000
	             XTD: 45.0070
	          2theta: -17.1543
scan:
	Number of images: 91
	           Slice: -69.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 120.0000
	             XTD: 45.0070
	          2theta: -17.1543
scan:
	Number of images: 90
	           Slice: -68.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -60.0000
	             XTD: 45.0070
	          2theta: -17.1543
scan:
	Number of images: 77
	           Slice: -53.0000 - 24.0000
	     Image width: 1.0000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 90.0000
	             XTD: 45.0070
	          2theta: -17.1543
scan:
	Number of images: 16
	           Slice: -28.0000 - -12.0000
	     Image width: 1.0000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 60.0000
	             XTD: 45.0070
	          2theta: -17.1543
scan:
	Number of images: 126
	           Slice: -53.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 54.0000
	             Phi: 90.0000
	             XTD: 45.0070
	          2theta: -17.1543
scan:
	Number of images: 58
	           Slice: -31.0000 - 27.0000
	     Image width: 1.0000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 36.0000
	             Phi: -180.0000
	             XTD: 45.0070
	          2theta: -17.1543
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  Ros
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.033608
_diffrn_orient_matrix_UB_12      0.155955
_diffrn_orient_matrix_UB_13      -0.007855
_diffrn_orient_matrix_UB_21      -0.001647
_diffrn_orient_matrix_UB_22      -0.001910
_diffrn_orient_matrix_UB_23      -0.030886
_diffrn_orient_matrix_UB_31      -0.149664
_diffrn_orient_matrix_UB_32      0.042916
_diffrn_orient_matrix_UB_33      0.005325
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2830
_reflns_number_total             3366
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+2.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Ba1A(0.5) Ba1B(0.5) O1WA(0.5) O1WB(0.5) H1WC(0.5) H1WD(0.5)
 O2WA(0.5) H2WA(0.5) H2WB(0.5)
3.a Rotating group:
 O1WB(H1WC,H1WD), O2WA(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C105(H105), C103(H103), C104(H104), C101(H101), C102(H102)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1A Ba 1.12461(6) 0.51454(2) 0.84034(5) 0.01442(10) Uani 0.5 1 d . . P A 1
Ba1B Ba 1.26841(6) 0.54567(2) 0.73767(5) 0.01415(10) Uani 0.5 1 d . . P A 2
O1 O 0.8243(4) 0.53583(7) 0.4724(3) 0.0199(5) Uani 1 1 d . . . . .
F4 F 0.1628(4) 0.66512(7) 0.2658(4) 0.0355(5) Uani 1 1 d . . . . .
F1 F 0.9773(3) 0.61656(6) 0.4960(4) 0.0340(5) Uani 1 1 d . . . . .
F3 F 0.4829(4) 0.72107(7) 0.4115(4) 0.0488(7) Uani 1 1 d . . . . .
F2 F 0.8896(4) 0.69664(7) 0.5260(5) 0.0599(9) Uani 1 1 d . . . . .
C2 C 0.6121(5) 0.59746(10) 0.3624(5) 0.0175(6) Uani 1 1 d . . . . .
O3 O 0.0984(4) 0.58519(8) 0.0029(4) 0.0321(6) Uani 1 1 d . . . . .
C8 C 0.2115(6) 0.58091(10) 0.1983(6) 0.0261(8) Uani 1 1 d . . . . .
C7 C 0.4009(5) 0.61062(10) 0.2996(5) 0.0182(6) Uani 1 1 d . . . . .
N101 N 1.4832(7) 0.63578(10) 0.8637(5) 0.0394(9) Uani 1 1 d . . . . .
O4 O 0.1828(5) 0.55568(8) 0.3114(5) 0.0370(7) Uani 1 1 d . . . . .
C5 C 0.5238(7) 0.68070(10) 0.3975(6) 0.0319(9) Uani 1 1 d . . . . .
C105 C 1.3419(7) 0.66328(11) 0.8628(5) 0.0300(8) Uani 1 1 d . . . . .
H105 H 1.2078 0.6533 0.8439 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7302(6) 0.66841(11) 0.4557(6) 0.0339(9) Uani 1 1 d . . . . .
C6 C 0.3627(6) 0.65170(11) 0.3222(5) 0.0251(7) Uani 1 1 d . . . . .
C103 C 1.5768(7) 0.72024(12) 0.9174(6) 0.0338(9) Uani 1 1 d . . . . .
H103 H 1.6077 0.7491 0.9335 0.041 Uiso 1 1 calc R . . . .
C104 C 1.3806(7) 0.70549(11) 0.8881(6) 0.0313(8) Uani 1 1 d . . . . .
H104 H 1.2751 0.7240 0.8854 0.038 Uiso 1 1 calc R . . . .
C3 C 0.7729(5) 0.62699(10) 0.4409(5) 0.0246(7) Uani 1 1 d . . . . .
C101 C 1.6727(9) 0.65043(15) 0.8941(8) 0.0530(14) Uani 1 1 d . . . . .
H101 H 1.7755 0.6313 0.8962 0.064 Uiso 1 1 calc R . . . .
O2 O 0.5361(5) 0.53657(9) 0.1658(5) 0.0609(12) Uani 1 1 d . . . . .
C102 C 1.7261(8) 0.69212(15) 0.9226(7) 0.0452(11) Uani 1 1 d . . . . .
H102 H 1.8628 0.7012 0.9453 0.054 Uiso 1 1 calc R . . . .
C1 C 0.6604(5) 0.55325(10) 0.3315(5) 0.0188(6) Uani 1 1 d . . . . .
O1WA O 1.2818(8) 0.45887(15) 1.1852(8) 0.0219(10) Uiso 0.5 1 d . . P A 1
O1WB O 1.1680(8) 0.48572(14) 0.9750(7) 0.0228(10) Uiso 0.5 1 d . . P A 2
H1WC H 1.2882 0.4757 1.0805 0.034 Uiso 0.5 1 d GR . P A 2
H1WD H 1.0940 0.4645 0.8934 0.034 Uiso 0.5 1 d GR . P A 2
O2WA O 1.4093(8) 0.55571(14) 0.7343(7) 0.0221(10) Uiso 0.5 1 d . . P A 1
H2WA H 1.3375 0.5691 0.6177 0.033 Uiso 0.5 1 d GR . P A 1
H2WB H 1.4924 0.5376 0.7193 0.033 Uiso 0.5 1 d GR . P A 1
H1WA H 1.12(2) 0.441(4) 1.12(2) 0.25(6) Uiso 1 1 d . . . B 1
H1WB H 1.273(14) 0.471(3) 1.275(14) 0.15(3) Uiso 1 1 d . . . C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1A Ba1A 3.6392(7) 3_767 ?
Ba1A O1 2.611(2) . ?
Ba1A O1 2.952(2) 3_766 ?
Ba1A O3 2.615(3) 1_656 ?
Ba1A C8 3.199(4) 1_656 ?
Ba1A O4 2.974(3) 3_666 ?
Ba1A O2 2.852(3) 1_656 ?
Ba1A O2 2.934(3) 3_766 ?
Ba1A C1 3.234(3) 3_766 ?
Ba1A O1WA 2.852(5) . ?
Ba1A O1WA 2.927(5) 3_767 ?
Ba1A O2WA 2.810(5) . ?
Ba1B Ba1B 4.7180(7) 3_867 ?
Ba1B Ba1B 4.7714(7) 3_766 ?
Ba1B O1 2.835(2) . ?
Ba1B O1 2.956(2) 3_766 ?
Ba1B F1 3.029(2) . ?
Ba1B O3 2.997(3) 1_656 ?
Ba1B N101 3.210(4) . ?
Ba1B O4 2.882(3) 1_655 ?
Ba1B O2 2.798(3) 1_656 ?
Ba1B O2 2.923(3) 3_766 ?
Ba1B C1 3.307(3) 3_766 ?
Ba1B O1WB 2.895(5) . ?
O1 Ba1A 2.952(2) 3_766 ?
O1 Ba1B 2.956(2) 3_766 ?
O1 C1 1.264(4) . ?
F4 C6 1.349(4) . ?
F1 C3 1.352(4) . ?
F3 C5 1.349(4) . ?
F2 C4 1.351(4) . ?
C2 C7 1.410(4) . ?
C2 C3 1.387(5) . ?
C2 C1 1.509(4) . ?
O3 Ba1A 2.615(3) 1_454 ?
O3 Ba1B 2.997(3) 1_454 ?
O3 C8 1.269(5) . ?
C8 Ba1A 3.199(4) 1_454 ?
C8 C7 1.529(5) . ?
C8 O4 1.240(4) . ?
C7 C6 1.378(4) . ?
N101 C105 1.336(5) . ?
N101 C101 1.341(7) . ?
O4 Ba1A 2.974(3) 3_666 ?
O4 Ba1B 2.882(3) 1_455 ?
C5 C4 1.377(6) . ?
C5 C6 1.376(5) . ?
C105 H105 0.9500 . ?
C105 C104 1.385(5) . ?
C4 C3 1.386(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.389(6) . ?
C103 C102 1.381(6) . ?
C104 H104 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.386(7) . ?
O2 Ba1A 2.852(3) 1_454 ?
O2 Ba1A 2.934(3) 3_766 ?
O2 Ba1B 2.923(3) 3_766 ?
O2 Ba1B 2.798(3) 1_454 ?
O2 C1 1.233(4) . ?
C102 H102 0.9500 . ?
C1 Ba1A 3.234(3) 3_766 ?
C1 Ba1B 3.307(3) 3_766 ?
O1WA Ba1A 2.927(5) 3_767 ?
O1WA H1WA 1.17(14) . ?
O1WA H1WB 0.79(9) . ?
O1WB H1WC 0.8973 . ?
O1WB H1WD 0.8968 . ?
O2WA H2WA 0.8719 . ?
O2WA H2WB 0.8725 . ?

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 Ba1A Ba1A 108.34(5) . 3_767 ?
O1 Ba1A Ba1A 128.40(5) 3_766 3_767 ?
O1 Ba1A O1 72.05(7) . 3_766 ?
O1 Ba1A O3 92.12(7) . 1_656 ?
O1 Ba1A C8 161.57(8) 3_766 1_656 ?
O1 Ba1A C8 114.23(8) . 1_656 ?
O1 Ba1A O4 73.57(8) . 3_666 ?
O1 Ba1A O4 68.18(7) 3_766 3_666 ?
O1 Ba1A O2 144.02(10) . 1_656 ?
O1 Ba1A O2 114.37(8) . 3_766 ?
O1 Ba1A C1 95.04(8) . 3_766 ?
O1 Ba1A C1 23.01(7) 3_766 3_766 ?
O1 Ba1A O1WA 149.41(12) . . ?
O1 Ba1A O1WA 63.43(11) . 3_767 ?
O1 Ba1A O2WA 86.56(11) . . ?
O3 Ba1A Ba1A 77.16(6) 1_656 3_767 ?
O3 Ba1A O1 152.72(8) 1_656 3_766 ?
O3 Ba1A C8 22.46(8) 1_656 1_656 ?
O3 Ba1A O4 129.56(8) 1_656 3_666 ?
O3 Ba1A O2 136.87(8) 1_656 3_766 ?
O3 Ba1A O2 70.72(8) 1_656 1_656 ?
O3 Ba1A C1 155.64(8) 1_656 3_766 ?
O3 Ba1A O1WA 59.76(11) 1_656 3_767 ?
O3 Ba1A O1WA 103.49(12) 1_656 . ?
O3 Ba1A O2WA 85.67(11) 1_656 . ?
C8 Ba1A Ba1A 67.63(6) 1_656 3_767 ?
C8 Ba1A C1 145.23(8) 1_656 3_766 ?
O4 Ba1A Ba1A 63.22(6) 3_666 3_767 ?
O4 Ba1A C8 129.76(8) 3_666 1_656 ?
O4 Ba1A C1 74.78(8) 3_666 3_766 ?
O2 Ba1A Ba1A 98.58(9) 1_656 3_767 ?
O2 Ba1A Ba1A 120.78(8) 3_766 3_767 ?
O2 Ba1A O1 44.02(7) 3_766 3_766 ?
O2 Ba1A O1 109.17(8) 1_656 3_766 ?
O2 Ba1A C8 55.05(9) 1_656 1_656 ?
O2 Ba1A C8 122.86(8) 3_766 1_656 ?
O2 Ba1A O4 141.61(9) 1_656 3_666 ?
O2 Ba1A O4 91.68(8) 3_766 3_666 ?
O2 Ba1A O2 68.03(9) 1_656 3_766 ?
O2 Ba1A C1 90.27(9) 1_656 3_766 ?
O2 Ba1A C1 22.39(7) 3_766 3_766 ?
O2 Ba1A O1WA 124.95(12) 1_656 3_767 ?
C1 Ba1A Ba1A 122.00(6) 3_766 3_767 ?
O1WA Ba1A Ba1A 50.05(9) 3_767 3_767 ?
O1WA Ba1A Ba1A 51.90(10) . 3_767 ?
O1WA Ba1A O1 125.84(11) 3_767 3_766 ?
O1WA Ba1A O1 101.04(11) . 3_766 ?
O1WA Ba1A C8 81.95(12) . 1_656 ?
O1WA Ba1A C8 70.32(12) 3_767 1_656 ?
O1WA Ba1A O4 76.23(12) . 3_666 ?
O1WA Ba1A O4 70.84(11) 3_767 3_666 ?
O1WA Ba1A O2 71.00(13) . 3_766 ?
O1WA Ba1A O2 66.57(13) . 1_656 ?
O1WA Ba1A O2 162.41(12) 3_767 3_766 ?
O1WA Ba1A C1 81.54(12) . 3_766 ?
O1WA Ba1A C1 143.34(12) 3_767 3_766 ?
O1WA Ba1A O1WA 101.96(12) . 3_767 ?
O2WA Ba1A Ba1A 157.44(9) . 3_767 ?
O2WA Ba1A O1 71.66(10) . 3_766 ?
O2WA Ba1A C8 91.03(11) . 1_656 ?
O2WA Ba1A O4 138.96(11) . 3_666 ?
O2WA Ba1A O2 61.49(13) . 1_656 ?
O2WA Ba1A O2 64.02(13) . 3_766 ?
O2WA Ba1A C1 71.59(11) . 3_766 ?
O2WA Ba1A O1WA 120.30(14) . . ?
O2WA Ba1A O1WA 131.03(13) . 3_767 ?
Ba1B Ba1B Ba1B 102.446(14) 3_867 3_766 ?
O1 Ba1B Ba1B 127.55(5) . 3_867 ?
O1 Ba1B Ba1B 35.35(4) . 3_766 ?
O1 Ba1B Ba1B 33.70(4) 3_766 3_766 ?
O1 Ba1B Ba1B 76.31(4) 3_766 3_867 ?
O1 Ba1B O1 69.05(7) . 3_766 ?
O1 Ba1B F1 56.84(6) . . ?
O1 Ba1B F1 116.53(6) 3_766 . ?
O1 Ba1B O3 80.30(7) . 1_656 ?
O1 Ba1B O3 130.70(7) 3_766 1_656 ?
O1 Ba1B N101 121.49(8) . . ?
O1 Ba1B N101 156.06(8) 3_766 . ?
O1 Ba1B O4 71.03(7) . 1_655 ?
O1 Ba1B O2 108.17(8) . 3_766 ?
O1 Ba1B C1 22.40(7) 3_766 3_766 ?
O1 Ba1B C1 89.35(7) . 3_766 ?
O1 Ba1B O1WB 79.94(11) . . ?
F1 Ba1B Ba1B 165.20(5) . 3_867 ?
F1 Ba1B Ba1B 87.23(4) . 3_766 ?
F1 Ba1B N101 65.43(8) . . ?
F1 Ba1B C1 138.76(7) . 3_766 ?
O3 Ba1B Ba1B 94.78(5) 1_656 3_867 ?
O3 Ba1B Ba1B 107.69(5) 1_656 3_766 ?
O3 Ba1B F1 71.42(7) 1_656 . ?
O3 Ba1B N101 73.21(8) 1_656 . ?
O3 Ba1B C1 130.16(8) 1_656 3_766 ?
N101 Ba1B Ba1B 151.23(6) . 3_766 ?
N101 Ba1B Ba1B 106.15(6) . 3_867 ?
N101 Ba1B C1 146.30(9) . 3_766 ?
O4 Ba1B Ba1B 130.88(6) 1_655 3_867 ?
O4 Ba1B Ba1B 66.23(6) 1_655 3_766 ?
O4 Ba1B O1 70.18(7) 1_655 3_766 ?
O4 Ba1B F1 63.23(7) 1_655 . ?
O4 Ba1B O3 134.32(7) 1_655 1_656 ?
O4 Ba1B N101 92.15(8) 1_655 . ?
O4 Ba1B O2 101.35(9) 1_655 3_766 ?
O4 Ba1B C1 85.12(8) 1_655 3_766 ?
O4 Ba1B O1WB 136.81(11) 1_655 . ?
O2 Ba1B Ba1B 35.30(5) 1_656 3_867 ?
O2 Ba1B Ba1B 74.94(5) 3_766 3_766 ?
O2 Ba1B Ba1B 129.40(8) 1_656 3_766 ?
O2 Ba1B Ba1B 33.59(6) 3_766 3_867 ?
O2 Ba1B O1 134.59(10) 1_656 . ?
O2 Ba1B O1 110.57(7) 1_656 3_766 ?
O2 Ba1B O1 44.08(7) 3_766 3_766 ?
O2 Ba1B F1 160.42(7) 3_766 . ?
O2 Ba1B F1 130.25(7) 1_656 . ?
O2 Ba1B O3 121.37(10) 3_766 1_656 ?
O2 Ba1B O3 66.22(8) 1_656 1_656 ?
O2 Ba1B N101 130.24(9) 3_766 . ?
O2 Ba1B N101 78.13(9) 1_656 . ?
O2 Ba1B O4 153.90(10) 1_656 1_655 ?
O2 Ba1B O2 68.90(9) 1_656 3_766 ?
O2 Ba1B C1 21.72(8) 3_766 3_766 ?
O2 Ba1B C1 89.74(8) 1_656 3_766 ?
O2 Ba1B O1WB 59.67(13) 1_656 . ?
C1 Ba1B Ba1B 54.68(6) 3_766 3_867 ?
C1 Ba1B Ba1B 54.58(6) 3_766 3_766 ?
O1WB Ba1B Ba1B 71.53(10) . 3_766 ?
O1WB Ba1B Ba1B 51.19(10) . 3_867 ?
O1WB Ba1B O1 69.89(10) . 3_766 ?
O1WB Ba1B F1 123.99(11) . . ?
O1WB Ba1B O3 67.36(10) . 1_656 ?
O1WB Ba1B N101 130.67(11) . . ?
O1WB Ba1B O2 58.10(13) . 3_766 ?
O1WB Ba1B C1 62.83(11) . 3_766 ?
Ba1A O1 Ba1A 107.95(7) . 3_766 ?
Ba1B O1 Ba1B 110.95(7) . 3_766 ?
C1 O1 Ba1A 160.9(2) . . ?
C1 O1 Ba1A 91.12(18) . 3_766 ?
C1 O1 Ba1B 94.60(18) . 3_766 ?
C1 O1 Ba1B 143.8(2) . . ?
C3 F1 Ba1B 134.7(2) . . ?
C7 C2 C1 121.1(3) . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C8 O3 Ba1A 105.6(2) . 1_454 ?
C8 O3 Ba1B 116.1(2) . 1_454 ?
O3 C8 Ba1A 51.92(18) . 1_454 ?
O3 C8 C7 114.9(3) . . ?
C7 C8 Ba1A 127.0(2) . 1_454 ?
O4 C8 Ba1A 94.1(2) . 1_454 ?
O4 C8 O3 126.9(4) . . ?
O4 C8 C7 118.2(3) . . ?
C2 C7 C8 121.8(3) . . ?
C6 C7 C2 119.3(3) . . ?
C6 C7 C8 118.9(3) . . ?
C105 N101 Ba1B 110.2(3) . . ?
C105 N101 C101 117.2(4) . . ?
C101 N101 Ba1B 132.1(3) . . ?
C8 O4 Ba1A 125.0(3) . 3_666 ?
C8 O4 Ba1B 140.3(3) . 1_455 ?
F3 C5 C4 119.3(4) . . ?
F3 C5 C6 121.3(4) . . ?
C6 C5 C4 119.4(3) . . ?
N101 C105 H105 118.3 . . ?
N101 C105 C104 123.4(4) . . ?
C104 C105 H105 118.3 . . ?
F2 C4 C5 120.1(3) . . ?
F2 C4 C3 120.4(4) . . ?
C5 C4 C3 119.5(3) . . ?
F4 C6 C7 120.7(3) . . ?
F4 C6 C5 117.4(3) . . ?
C5 C6 C7 121.9(3) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C102 C103 C104 118.6(4) . . ?
C105 C104 C103 118.6(4) . . ?
C105 C104 H104 120.7 . . ?
C103 C104 H104 120.7 . . ?
F1 C3 C2 120.7(3) . . ?
F1 C3 C4 117.4(3) . . ?
C4 C3 C2 121.8(3) . . ?
N101 C101 H101 118.4 . . ?
N101 C101 C102 123.3(4) . . ?
C102 C101 H101 118.4 . . ?
Ba1A O2 Ba1A 111.97(9) 1_454 3_766 ?
Ba1B O2 Ba1B 111.10(9) 1_454 3_766 ?
C1 O2 Ba1A 92.6(2) . 3_766 ?
C1 O2 Ba1A 154.5(3) . 1_454 ?
C1 O2 Ba1B 147.3(3) . 1_454 ?
C1 O2 Ba1B 97.0(2) . 3_766 ?
C103 C102 C101 118.8(4) . . ?
C103 C102 H102 120.6 . . ?
C101 C102 H102 120.6 . . ?
O1 C1 Ba1A 65.88(17) . 3_766 ?
O1 C1 Ba1B 63.00(16) . 3_766 ?
O1 C1 C2 119.1(3) . . ?
C2 C1 Ba1A 151.5(2) . 3_766 ?
C2 C1 Ba1B 175.7(2) . 3_766 ?
O2 C1 Ba1A 65.0(2) . 3_766 ?
O2 C1 Ba1B 61.32(18) . 3_766 ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 116.8(3) . . ?
Ba1A O1WA Ba1A 78.04(12) . 3_767 ?
Ba1A O1WA H1WA 94(7) . . ?
Ba1A O1WA H1WA 50(6) 3_767 . ?
Ba1A O1WA H1WB 57(7) 3_767 . ?
Ba1A O1WA H1WB 105(6) . . ?
H1WA O1WA H1WB 97(8) . . ?
Ba1B O1WB H1WC 110.5 . . ?
Ba1B O1WB H1WD 110.3 . . ?
H1WC O1WB H1WD 108.4 . . ?
Ba1A O2WA H2WA 109.6 . . ?
Ba1A O2WA H2WB 109.4 . . ?
H2WA O2WA H2WB 109.3 . . ?

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
O2WA H2WA O4 0.87 2.01 2.720(6) 137.3 1_655
O2WA H2WB O1WA 0.87 1.42 2.039(7) 123.9 3_867
O1WA H1WA O3 1.17(14) 1.62(14) 2.774(6) 168(11) 3_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
Ba1A O1 C1 Ba1A -175.1(7) . . . 3_766 ?
Ba1A O1 C1 Ba1B 35.81(3) 3_766 . . 3_766 ?
Ba1A O1 C1 Ba1B -139.3(7) . . . 3_766 ?
Ba1A O1 C1 C2 36.5(8) . . . . ?
Ba1A O1 C1 C2 -148.5(3) 3_766 . . . ?
Ba1A O1 C1 O2 -144.7(5) . . . . ?
Ba1A O1 C1 O2 30.4(4) 3_766 . . . ?
Ba1A O3 C8 C7 118.6(2) 1_454 . . . ?
Ba1A O3 C8 O4 -61.7(4) 1_454 . . . ?
Ba1A C8 C7 C2 -44.4(4) 1_454 . . . ?
Ba1A C8 C7 C6 133.0(3) 1_454 . . . ?
Ba1A C8 O4 Ba1A -33.6(2) 1_454 . . 3_666 ?
Ba1A C8 O4 Ba1B 162.5(3) 1_454 . . 1_455 ?
Ba1A O2 C1 Ba1A 164.8(7) 1_454 . . 3_766 ?
Ba1A O2 C1 Ba1B -36.13(5) 3_766 . . 3_766 ?
Ba1A O2 C1 Ba1B 128.7(7) 1_454 . . 3_766 ?
Ba1A O2 C1 O1 134.2(5) 1_454 . . . ?
Ba1A O2 C1 O1 -30.6(4) 3_766 . . . ?
Ba1A O2 C1 C2 148.3(3) 3_766 . . . ?
Ba1A O2 C1 C2 -46.9(8) 1_454 . . . ?
Ba1B O1 C1 Ba1A -35.81(3) 3_766 . . 3_766 ?
Ba1B O1 C1 Ba1A 100.0(3) . . . 3_766 ?
Ba1B O1 C1 Ba1B 135.8(3) . . . 3_766 ?
Ba1B O1 C1 C2 175.7(3) 3_766 . . . ?
Ba1B O1 C1 C2 -48.5(5) . . . . ?
Ba1B O1 C1 O2 -5.4(4) 3_766 . . . ?
Ba1B O1 C1 O2 130.4(4) . . . . ?
Ba1B F1 C3 C2 -44.7(5) . . . . ?
Ba1B F1 C3 C4 138.7(3) . . . . ?
Ba1B O3 C8 Ba1A -38.26(9) 1_454 . . 1_454 ?
Ba1B O3 C8 C7 80.3(3) 1_454 . . . ?
Ba1B O3 C8 O4 -99.9(4) 1_454 . . . ?
Ba1B N101 C105 C104 -172.6(3) . . . . ?
Ba1B N101 C101 C102 171.5(3) . . . . ?
Ba1B O2 C1 Ba1A -113.3(6) 1_454 . . 3_766 ?
Ba1B O2 C1 Ba1A 36.13(5) 3_766 . . 3_766 ?
Ba1B O2 C1 Ba1B -149.4(6) 1_454 . . 3_766 ?
Ba1B O2 C1 O1 -143.9(4) 1_454 . . . ?
Ba1B O2 C1 O1 5.5(4) 3_766 . . . ?
Ba1B O2 C1 C2 35.0(7) 1_454 . . . ?
Ba1B O2 C1 C2 -175.6(2) 3_766 . . . ?
F3 C5 C4 F2 0.0(6) . . . . ?
F3 C5 C4 C3 -179.8(4) . . . . ?
F3 C5 C6 F4 -1.0(5) . . . . ?
F3 C5 C6 C7 177.5(3) . . . . ?
F2 C4 C3 F1 -1.1(6) . . . . ?
F2 C4 C3 C2 -177.6(3) . . . . ?
C2 C7 C6 F4 -179.2(3) . . . . ?
C2 C7 C6 C5 2.4(5) . . . . ?
O3 C8 C7 C2 -104.3(4) . . . . ?
O3 C8 C7 C6 73.1(4) . . . . ?
O3 C8 O4 Ba1A 10.4(5) . . . 3_666 ?
O3 C8 O4 Ba1B -153.5(3) . . . 1_455 ?
C8 C7 C6 F4 3.4(5) . . . . ?
C8 C7 C6 C5 -175.1(3) . . . . ?
C7 C2 C3 F1 -177.4(3) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
C7 C2 C1 Ba1A 126.9(4) . . . 3_766 ?
C7 C2 C1 O1 -140.5(3) . . . . ?
C7 C2 C1 O2 40.5(5) . . . . ?
C7 C8 O4 Ba1A -169.9(2) . . . 3_666 ?
C7 C8 O4 Ba1B 26.2(5) . . . 1_455 ?
N101 C105 C104 C103 -0.5(6) . . . . ?
N101 C101 C102 C103 -0.7(7) . . . . ?
O4 C8 C7 C2 76.0(4) . . . . ?
O4 C8 C7 C6 -106.7(4) . . . . ?
C5 C4 C3 F1 178.7(3) . . . . ?
C5 C4 C3 C2 2.2(6) . . . . ?
C105 N101 C101 C102 -0.5(7) . . . . ?
C4 C5 C6 F4 -179.6(3) . . . . ?
C4 C5 C6 C7 -1.1(6) . . . . ?
C6 C5 C4 F2 178.7(4) . . . . ?
C6 C5 C4 C3 -1.2(6) . . . . ?
C104 C103 C102 C101 1.3(6) . . . . ?
C3 C2 C7 C8 176.0(3) . . . . ?
C3 C2 C7 C6 -1.3(5) . . . . ?
C3 C2 C1 Ba1A -48.8(6) . . . 3_766 ?
C3 C2 C1 O1 43.8(5) . . . . ?
C3 C2 C1 O2 -135.2(4) . . . . ?
C101 N101 C105 C104 1.1(6) . . . . ?
C102 C103 C104 C105 -0.8(6) . . . . ?
C1 C2 C7 C8 0.2(5) . . . . ?
C1 C2 C7 C6 -177.1(3) . . . . ?
C1 C2 C3 F1 -1.6(5) . . . . ?
C1 C2 C3 C4 174.9(3) . . . . ?

# start Validation Reply Form
_vrf_PLAT417_ba_altfbdc          
;
PROBLEM: Short Inter D-H..H-D       H2WB   ..  H1WB    ..       1.67 Ang.  
RESPONSE: ...Ba atoms are disordered over two positions. 
Due to this it is impossible to model the exact positions of the 
lighter atoms resulting in some close contacts that can safely be ignored.  
;
# end Validation Reply Form

_olex2_date_sample_completion    2014-07-04
_olex2_date_sample_data_collection 2014-07-03
_olex2_date_sample_submission    2014-07-03
_olex2_submission_original_sample_id '2014lhb060, lhb4_070_06'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ba_fbdc
_database_code_depnum_ccdc_archive 'CCDC 1046526'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C64 H8 Ba8 F32 O36)'
_chemical_formula_sum            'C16 H2 Ba2 F8 O9'
_chemical_formula_weight         764.86
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.5647(9)
_cell_length_b                   7.1406(5)
_cell_length_c                   19.8230(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.663(2)
_cell_angle_gamma                90
_cell_volume                     1741.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.299
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -107.0000 - 73.0000
	     Image width: 0.5000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 150.0000
	             XTD: 44.9144
	          2theta: -16.8161
scan:
	Number of images: 150
	           Slice: -53.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -60.0000
	             XTD: 44.9144
	          2theta: -16.8161
scan:
	Number of images: 162
	           Slice: -67.5000 - 13.5000
	     Image width: 0.5000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 120.0000
	             XTD: 44.9144
	          2theta: -16.8161
scan:
	Number of images: 212
	           Slice: -34.5000 - 71.5000
	     Image width: 0.5000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -120.0000
	             XTD: 44.9144
	          2theta: -16.8161
scan:
	Number of images: 30
	           Slice: -15.0000 - 0.0000
	     Image width: 0.5000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 54.0000
	             Phi: 60.0000
	             XTD: 44.9144
	          2theta: -16.8161
scan:
	Number of images: 200
	           Slice: -27.0000 - 73.0000
	     Image width: 0.5000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -90.0000
	             XTD: 44.9144
	          2theta: -16.8161
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.061455
_diffrn_orient_matrix_UB_12      0.051796
_diffrn_orient_matrix_UB_13      -0.012025
_diffrn_orient_matrix_UB_21      0.091420
_diffrn_orient_matrix_UB_22      0.105081
_diffrn_orient_matrix_UB_23      -0.014584
_diffrn_orient_matrix_UB_31      -0.005622
_diffrn_orient_matrix_UB_32      -0.002209
_diffrn_orient_matrix_UB_33      -0.051155
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1826
_reflns_number_total             2001
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+2.6630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1Wa(0.5) H1Wb(0.5)
3.a Secondary CH2 refined with riding coordinates:
 O1W(H1Wa,H1Wb)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.32583(2) 0.20256(2) 0.70870(2) 0.00933(7) Uani 1 1 d . . . . .
F1 F 0.09666(15) 0.4292(2) 0.90589(9) 0.0143(4) Uani 1 1 d . . . . .
F2 F 0.39962(14) 0.0230(2) 0.96066(9) 0.0144(4) Uani 1 1 d . . . . .
F11 F 0.35828(15) 0.3167(2) 0.56313(10) 0.0146(4) Uani 1 1 d . . . . .
F12 F 0.31899(15) 0.3322(2) 0.42869(9) 0.0141(4) Uani 1 1 d . . . . .
O1 O 0.23757(18) 0.3453(3) 0.81740(11) 0.0123(4) Uani 1 1 d . . . . .
O1W O 0.5000 -0.0643(4) 0.7500 0.0142(6) Uani 1 2 d S T P . .
H1WA H 0.5098 -0.1327 0.7167 0.017 Uiso 0.5 1 calc R . . . .
H1WB H 0.4902 -0.1327 0.7833 0.017 Uiso 0.5 1 calc R . . . .
O2 O 0.26167(18) 0.0383(3) 0.83048(11) 0.0144(4) Uani 1 1 d . . . . .
O11 O 0.51989(18) 0.3343(3) 0.67818(12) 0.0150(4) Uani 1 1 d . . . . .
O12 O 0.58990(18) 0.6254(3) 0.68416(11) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.2476(2) 0.1987(3) 0.85230(16) 0.0105(6) Uani 1 1 d . . . . .
C2 C 0.2467(3) 0.2217(4) 0.92853(16) 0.0113(6) Uani 1 1 d . . . . .
C3 C 0.1738(2) 0.3393(4) 0.95158(15) 0.0107(5) Uani 1 1 d . . . . .
C4 C 0.3232(2) 0.1327(4) 0.97889(15) 0.0114(5) Uani 1 1 d . . . . .
C11 C 0.5453(2) 0.4866(4) 0.65278(16) 0.0132(6) Uani 1 1 d . . . . .
C12 C 0.5209(2) 0.4942(4) 0.57412(15) 0.0107(5) Uani 1 1 d . . . . .
C13 C 0.4322(2) 0.4070(4) 0.53353(16) 0.0123(6) Uani 1 1 d . . . . .
C14 C 0.4113(2) 0.4127(4) 0.46256(15) 0.0111(5) 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 F1 3.2884(17) 4_546 ?
Ba1 F11 3.1039(18) . ?
Ba1 F12 2.9642(18) 7_556 ?
Ba1 O1 2.807(2) . ?
Ba1 O1 2.691(2) 4_546 ?
Ba1 O1W 2.8924(18) . ?
Ba1 O2 2.939(2) . ?
Ba1 O2 2.686(2) 4_556 ?
Ba1 O11 2.813(2) 2_656 ?
Ba1 O11 2.791(2) . ?
Ba1 O12 2.957(2) 3_445 ?
Ba1 C1 3.194(3) . ?
F1 Ba1 3.2884(17) 4_556 ?
F1 C3 1.348(3) . ?
F2 C4 1.344(3) . ?
F11 C13 1.358(3) . ?
F12 Ba1 2.9642(18) 7_556 ?
F12 C14 1.346(3) . ?
O1 Ba1 2.691(2) 4_556 ?
O1 C1 1.247(3) . ?
O1W Ba1 2.8924(18) 2_656 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 Ba1 2.686(2) 4_546 ?
O2 C1 1.250(3) . ?
O11 Ba1 2.813(2) 2_656 ?
O11 C11 1.267(4) . ?
O12 Ba1 2.957(2) 3 ?
O12 C11 1.241(4) . ?
C1 C2 1.522(4) . ?
C2 C3 1.386(4) . ?
C2 C4 1.392(4) . ?
C3 C4 1.386(4) 7_557 ?
C4 C3 1.386(4) 7_557 ?
C11 C12 1.528(4) . ?
C12 C13 1.384(4) . ?
C12 C14 1.395(4) 5_666 ?
C13 C14 1.378(4) . ?
C14 C12 1.395(4) 5_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
F11 Ba1 F1 53.18(4) . 4_546 ?
F11 Ba1 C1 162.33(6) . . ?
F12 Ba1 F1 61.84(5) 7_556 4_546 ?
F12 Ba1 F11 48.66(5) 7_556 . ?
F12 Ba1 C1 125.15(7) 7_556 . ?
O1 Ba1 F1 54.69(5) 4_546 4_546 ?
O1 Ba1 F1 164.60(5) . 4_546 ?
O1 Ba1 F11 139.90(5) . . ?
O1 Ba1 F11 99.18(5) 4_546 . ?
O1 Ba1 F12 68.96(6) 4_546 7_556 ?
O1 Ba1 F12 118.12(6) . 7_556 ?
O1 Ba1 O1 110.14(5) 4_546 . ?
O1 Ba1 O1W 66.90(6) 4_546 . ?
O1 Ba1 O1W 114.57(4) . . ?
O1 Ba1 O2 70.12(6) 4_546 . ?
O1 Ba1 O2 45.41(6) . . ?
O1 Ba1 O11 65.30(6) . 2_656 ?
O1 Ba1 O11 126.85(6) 4_546 2_656 ?
O1 Ba1 O11 121.02(6) 4_546 . ?
O1 Ba1 O12 62.86(6) 4_546 3_445 ?
O1 Ba1 O12 69.85(6) . 3_445 ?
O1 Ba1 C1 22.84(6) . . ?
O1 Ba1 C1 91.76(7) 4_546 . ?
O1W Ba1 F1 59.45(4) . 4_546 ?
O1W Ba1 F11 101.66(3) . . ?
O1W Ba1 F12 119.58(4) . 7_556 ?
O1W Ba1 O2 79.75(4) . . ?
O1W Ba1 O12 126.85(6) . 3_445 ?
O1W Ba1 C1 95.37(5) . . ?
O2 Ba1 F1 119.94(5) . 4_546 ?
O2 Ba1 F1 119.42(5) 4_556 4_546 ?
O2 Ba1 F11 167.89(6) . . ?
O2 Ba1 F11 67.65(6) 4_556 . ?
O2 Ba1 F12 70.72(6) 4_556 7_556 ?
O2 Ba1 F12 120.12(6) . 7_556 ?
O2 Ba1 O1 134.62(7) 4_556 4_546 ?
O2 Ba1 O1 72.28(6) 4_556 . ?
O2 Ba1 O1W 155.77(6) 4_556 . ?
O2 Ba1 O2 115.44(4) 4_556 . ?
O2 Ba1 O11 96.20(7) 4_556 2_656 ?
O2 Ba1 O11 87.77(6) 4_556 . ?
O2 Ba1 O12 77.33(6) 4_556 3_445 ?
O2 Ba1 O12 68.19(6) . 3_445 ?
O2 Ba1 C1 94.80(6) 4_556 . ?
O2 Ba1 C1 23.03(6) . . ?
O11 Ba1 F1 69.92(5) . 4_546 ?
O11 Ba1 F1 119.77(5) 2_656 4_546 ?
O11 Ba1 F11 117.03(6) 2_656 . ?
O11 Ba1 F11 54.93(6) . . ?
O11 Ba1 F12 103.30(6) . 7_556 ?
O11 Ba1 F12 163.05(6) 2_656 7_556 ?
O11 Ba1 O1 122.82(6) . . ?
O11 Ba1 O1W 68.57(5) 2_656 . ?
O11 Ba1 O1W 68.85(6) . . ?
O11 Ba1 O2 74.81(6) 2_656 . ?
O11 Ba1 O2 135.16(6) . . ?
O11 Ba1 O11 64.45(8) . 2_656 ?
O11 Ba1 O12 134.41(6) 2_656 3_445 ?
O11 Ba1 O12 156.58(6) . 3_445 ?
O11 Ba1 C1 65.11(7) 2_656 . ?
O11 Ba1 C1 129.48(7) . . ?
O12 Ba1 F1 101.70(5) 3_445 4_546 ?
O12 Ba1 F11 102.22(6) 3_445 . ?
O12 Ba1 F12 54.86(5) 3_445 7_556 ?
O12 Ba1 C1 70.49(7) 3_445 . ?
C1 Ba1 F1 142.94(5) . 4_546 ?
C3 F1 Ba1 118.26(16) . 4_556 ?
C13 F11 Ba1 139.15(18) . . ?
C14 F12 Ba1 143.25(16) . 7_556 ?
Ba1 O1 Ba1 110.13(7) 4_556 . ?
C1 O1 Ba1 96.29(17) . . ?
C1 O1 Ba1 153.54(19) . 4_556 ?
Ba1 O1W Ba1 97.58(8) . 2_656 ?
Ba1 O1W H1WA 112.2 . . ?
Ba1 O1W H1WA 112.2 2_656 . ?
Ba1 O1W H1WB 112.2 . . ?
Ba1 O1W H1WB 112.2 2_656 . ?
H1WA O1W H1WB 109.8 . . ?
Ba1 O2 Ba1 106.43(7) 4_546 . ?
C1 O2 Ba1 147.1(2) . 4_546 ?
C1 O2 Ba1 90.00(17) . . ?
Ba1 O11 Ba1 101.89(7) . 2_656 ?
C11 O11 Ba1 132.64(19) . . ?
C11 O11 Ba1 114.54(19) . 2_656 ?
C11 O12 Ba1 124.51(19) . 3 ?
O1 C1 Ba1 60.87(16) . . ?
O1 C1 O2 125.7(3) . . ?
O1 C1 C2 116.1(2) . . ?
O2 C1 Ba1 66.97(16) . . ?
O2 C1 C2 118.2(2) . . ?
C2 C1 Ba1 161.6(2) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 C4 116.5(3) . . ?
C4 C2 C1 121.3(3) . . ?
F1 C3 C2 120.0(3) . . ?
F1 C3 C4 118.1(3) . 7_557 ?
C4 C3 C2 121.9(3) 7_557 . ?
F2 C4 C2 120.1(3) . . ?
F2 C4 C3 118.3(3) . 7_557 ?
C3 C4 C2 121.6(3) 7_557 . ?
O11 C11 C12 114.9(3) . . ?
O12 C11 O11 127.6(3) . . ?
O12 C11 C12 117.4(3) . . ?
C13 C12 C11 123.4(3) . . ?
C13 C12 C14 114.6(3) . 5_666 ?
C14 C12 C11 122.1(3) 5_666 . ?
F11 C13 C12 120.2(3) . . ?
F11 C13 C14 116.7(3) . . ?
C14 C13 C12 123.0(3) . . ?
F12 C14 C12 119.9(3) . 5_666 ?
F12 C14 C13 117.6(3) . . ?
C13 C14 C12 122.4(3) . 5_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
Ba1 F1 C3 C2 -57.3(3) 4_556 . . . ?
Ba1 F1 C3 C4 123.3(2) 4_556 . . 7_557 ?
Ba1 F11 C13 C12 -6.5(4) . . . . ?
Ba1 F11 C13 C14 176.13(17) . . . . ?
Ba1 F12 C14 C12 -8.8(4) 7_556 . . 5_666 ?
Ba1 F12 C14 C13 168.01(18) 7_556 . . . ?
Ba1 O1 C1 Ba1 176.7(5) 4_556 . . . ?
Ba1 O1 C1 O2 -18.0(3) . . . . ?
Ba1 O1 C1 O2 158.7(3) 4_556 . . . ?
Ba1 O1 C1 C2 159.5(2) . . . . ?
Ba1 O1 C1 C2 -23.8(6) 4_556 . . . ?
Ba1 O2 C1 Ba1 -121.4(3) 4_546 . . . ?
Ba1 O2 C1 O1 -104.4(4) 4_546 . . . ?
Ba1 O2 C1 O1 17.0(3) . . . . ?
Ba1 O2 C1 C2 78.2(5) 4_546 . . . ?
Ba1 O2 C1 C2 -160.4(2) . . . . ?
Ba1 O11 C11 O12 97.1(4) . . . . ?
Ba1 O11 C11 O12 -39.7(4) 2_656 . . . ?
Ba1 O11 C11 C12 -85.1(3) . . . . ?
Ba1 O11 C11 C12 138.1(2) 2_656 . . . ?
Ba1 O12 C11 O11 96.5(3) 3 . . . ?
Ba1 O12 C11 C12 -81.2(3) 3 . . . ?
Ba1 C1 C2 C3 118.6(6) . . . . ?
Ba1 C1 C2 C4 -58.0(7) . . . . ?
F11 C13 C14 F12 1.3(4) . . . . ?
F11 C13 C14 C12 178.0(2) . . . 5_666 ?
O1 C1 C2 C3 42.8(4) . . . . ?
O1 C1 C2 C4 -133.7(3) . . . . ?
O2 C1 C2 C3 -139.5(3) . . . . ?
O2 C1 C2 C4 44.0(4) . . . . ?
O11 C11 C12 C13 34.4(4) . . . . ?
O11 C11 C12 C14 -144.1(3) . . . 5_666 ?
O12 C11 C12 C13 -147.6(3) . . . . ?
O12 C11 C12 C14 33.9(4) . . . 5_666 ?
C1 C2 C3 F1 3.9(4) . . . . ?
C1 C2 C3 C4 -176.7(3) . . . 7_557 ?
C1 C2 C4 F2 -0.4(4) . . . . ?
C1 C2 C4 C3 176.7(3) . . . 7_557 ?
C3 C2 C4 F2 -177.1(2) . . . . ?
C3 C2 C4 C3 0.0(5) . . . 7_557 ?
C4 C2 C3 F1 -179.4(2) . . . . ?
C4 C2 C3 C4 0.0(5) . . . 7_557 ?
C11 C12 C13 F11 3.5(4) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C12 C13 C14 F12 -176.0(2) . . . . ?
C12 C13 C14 C12 0.7(5) . . . 5_666 ?
C14 C12 C13 F11 -177.9(2) 5_666 . . . ?
C14 C12 C13 C14 -0.7(5) 5_666 . . . ?

_olex2_date_sample_data_collection 14/11/2013
_olex2_submission_original_sample_id '2013lhb014, lhb1_088_01'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ca_altfbdc_2
_database_code_depnum_ccdc_archive 'CCDC 1046527'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 Ca F4 N O7, C5 H6 N'
_chemical_formula_sum            'C13 H6 Ca F4 N2 O7'
_chemical_formula_weight         418.28
_chemical_melting_point          ?
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   4.4398(3)
_cell_length_b                   23.0380(18)
_cell_length_c                   14.3878(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.661(6)
_cell_angle_gamma                90
_cell_volume                     1461.69(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.677
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
scan:
	Number of images: 216
	           Slice: -35.0000 - 73.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -60.0000
	             XTD: 44.9209
	          2theta: -17.4942
scan:
	Number of images: 182
	           Slice: -69.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 44.9209
	          2theta: -17.4942
scan:
	Number of images: 182
	           Slice: -69.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 0.0000
	             XTD: 44.9209
	          2theta: -17.4942
scan:
	Number of images: 171
	           Slice: -59.5000 - 26.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 150.0000
	             XTD: 44.9209
	          2theta: -17.4942
scan:
	Number of images: 34
	           Slice: -31.0000 - -14.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 54.0000
	             Phi: 150.0000
	             XTD: 44.9209
	          2theta: -17.4942
scan:
	Number of images: 216
	           Slice: -35.0000 - 73.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -120.0000
	             XTD: 44.9209
	          2theta: -17.4942
scan:
	Number of images: 124
	           Slice: -69.0000 - -7.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 120.0000
	             XTD: 44.9209
	          2theta: -17.4942
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.164880
_diffrn_orient_matrix_UB_12      0.154928
_diffrn_orient_matrix_UB_13      -0.005662
_diffrn_orient_matrix_UB_21      -0.041221
_diffrn_orient_matrix_UB_22      0.055849
_diffrn_orient_matrix_UB_23      0.008030
_diffrn_orient_matrix_UB_31      0.004306
_diffrn_orient_matrix_UB_32      -0.003010
_diffrn_orient_matrix_UB_33      0.043038
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2263
_reflns_number_total             3350
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C101(H10A), C102(H102), C103(H103), C104(H104), C105(H105)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.87377(17) 0.41899(3) 0.50393(5) 0.0114(2) Uani 1 1 d . . . . .
F1 F 0.1732(5) 0.45754(10) 0.80156(15) 0.0216(6) Uani 1 1 d . . . . .
F2 F 0.2192(5) 0.52372(11) 0.95744(15) 0.0247(6) Uani 1 1 d . . . . .
F3 F 0.5582(6) 0.62147(11) 0.96716(15) 0.0250(6) Uani 1 1 d . . . . .
F4 F 0.8447(5) 0.65442(10) 0.82277(15) 0.0212(6) Uani 1 1 d . . . . .
O1 O 0.6192(6) 0.44628(12) 0.63340(17) 0.0139(6) Uani 1 1 d . . . . .
O2 O 0.1902(6) 0.49343(11) 0.58486(17) 0.0141(6) Uani 1 1 d . . . . .
O3 O 1.0389(6) 0.61950(12) 0.65537(17) 0.0147(6) Uani 1 1 d . . . . .
O4 O 0.6381(6) 0.58442(11) 0.56698(17) 0.0133(6) Uani 1 1 d . . . . .
O11 O 0.7541(7) 0.31456(13) 0.5302(2) 0.0253(7) Uani 1 1 d . . . . .
O12 O 1.1353(6) 0.34892(12) 0.62007(19) 0.0202(7) Uani 1 1 d . . . . .
O13 O 1.0165(8) 0.25790(13) 0.6299(2) 0.0299(8) Uani 1 1 d . . . . .
N11 N 0.9671(8) 0.30554(15) 0.5946(2) 0.0190(8) Uani 1 1 d . . . . .
C1 C 0.4288(8) 0.48448(17) 0.6401(3) 0.0127(8) Uani 1 1 d . . . . .
C2 C 0.4758(8) 0.52321(17) 0.7266(3) 0.0126(8) Uani 1 1 d . . . . .
C3 C 0.3387(9) 0.50678(18) 0.8038(3) 0.0154(8) Uani 1 1 d . . . . .
C4 C 0.3648(9) 0.53976(19) 0.8843(3) 0.0168(9) Uani 1 1 d . . . . .
C5 C 0.5354(9) 0.58902(18) 0.8886(3) 0.0178(9) Uani 1 1 d . . . . .
C6 C 0.6797(8) 0.60561(18) 0.8135(3) 0.0156(8) Uani 1 1 d . . . . .
C7 C 0.6495(8) 0.57376(17) 0.7312(3) 0.0130(8) Uani 1 1 d . . . . .
C8 C 0.7874(9) 0.59509(16) 0.6466(3) 0.0135(8) Uani 1 1 d . . . . .
N101 N 0.5430(9) 0.30840(17) 0.7679(3) 0.0222(9) Uani 1 1 d . . . . .
H101 H 0.426(11) 0.3160(19) 0.729(3) 0.019(13) Uiso 1 1 d . . . . .
C101 C 0.5478(10) 0.2574(2) 0.8104(3) 0.0222(10) Uani 1 1 d . . . . .
H10A H 0.4221 0.2267 0.7845 0.027 Uiso 1 1 calc R . . . .
C102 C 0.7361(10) 0.24910(19) 0.8924(3) 0.0211(9) Uani 1 1 d . . . . .
H102 H 0.7443 0.2125 0.9231 0.025 Uiso 1 1 calc R . . . .
C103 C 0.9119(10) 0.29460(19) 0.9291(3) 0.0207(9) Uani 1 1 d . . . . .
H103 H 1.0423 0.2897 0.9857 0.025 Uiso 1 1 calc R . . . .
C104 C 0.8983(10) 0.34735(19) 0.8833(3) 0.0214(9) Uani 1 1 d . . . . .
H104 H 1.0174 0.3791 0.9086 0.026 Uiso 1 1 calc R . . . .
C105 C 0.7117(9) 0.35346(19) 0.8013(3) 0.0209(9) Uani 1 1 d . . . . .
H105 H 0.7022 0.3893 0.7685 0.025 Uiso 1 1 calc 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
Ca1 Ca1 4.4398(3) 1_655 ?
Ca1 Ca1 4.4397(3) 1_455 ?
Ca1 O1 2.373(3) . ?
Ca1 O2 2.387(3) 3_666 ?
Ca1 O2 2.427(3) 1_655 ?
Ca1 O3 2.529(3) 3_766 ?
Ca1 O4 2.501(3) 3_766 ?
Ca1 O4 2.382(3) 3_666 ?
Ca1 O11 2.502(3) . ?
Ca1 O12 2.509(3) . ?
F1 C3 1.350(4) . ?
F2 C4 1.349(4) . ?
F3 C5 1.349(4) . ?
F4 C6 1.340(5) . ?
O1 C1 1.232(5) . ?
O2 Ca1 2.387(3) 3_666 ?
O2 Ca1 2.427(3) 1_455 ?
O2 C1 1.265(4) . ?
O3 Ca1 2.529(3) 3_766 ?
O3 C8 1.244(5) . ?
O4 Ca1 2.382(3) 3_666 ?
O4 Ca1 2.501(3) 3_766 ?
O4 C8 1.280(4) . ?
O11 N11 1.262(4) . ?
O12 N11 1.276(4) . ?
O13 N11 1.219(4) . ?
C1 Ca1 3.225(4) 3_666 ?
C1 C2 1.525(5) . ?
C2 C3 1.380(5) . ?
C2 C7 1.394(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.362(6) . ?
C5 C6 1.373(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.507(5) . ?
C8 Ca1 2.796(4) 3_766 ?
N101 H101 0.74(5) . ?
N101 C101 1.323(6) . ?
N101 C105 1.337(6) . ?
C101 H10A 0.9500 . ?
C101 C102 1.378(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.375(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.380(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.369(6) . ?
C105 H105 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca1 Ca1 Ca1 180.0 1_455 1_655 ?
O1 Ca1 Ca1 55.43(7) . 1_455 ?
O1 Ca1 Ca1 124.57(7) . 1_655 ?
O1 Ca1 O2 74.82(9) . 1_655 ?
O1 Ca1 O2 99.10(9) . 3_666 ?
O1 Ca1 O3 160.28(9) . 3_766 ?
O1 Ca1 O4 80.06(9) . 3_666 ?
O1 Ca1 O4 147.41(9) . 3_766 ?
O1 Ca1 O11 90.44(10) . . ?
O1 Ca1 O12 82.73(9) . . ?
O2 Ca1 Ca1 93.26(6) 3_666 1_655 ?
O2 Ca1 Ca1 58.45(6) 1_655 1_655 ?
O2 Ca1 Ca1 121.55(6) 1_655 1_455 ?
O2 Ca1 Ca1 86.74(6) 3_666 1_455 ?
O2 Ca1 O2 71.69(10) 3_666 1_655 ?
O2 Ca1 O3 80.36(9) 3_666 3_766 ?
O2 Ca1 O3 122.78(9) 1_655 3_766 ?
O2 Ca1 O4 82.14(9) 3_666 3_766 ?
O2 Ca1 O4 74.76(9) 1_655 3_766 ?
O2 Ca1 O11 151.55(9) 3_666 . ?
O2 Ca1 O11 136.75(9) 1_655 . ?
O2 Ca1 O12 86.43(9) 1_655 . ?
O2 Ca1 O12 156.52(9) 3_666 . ?
O3 Ca1 Ca1 104.98(6) 3_766 1_455 ?
O3 Ca1 Ca1 75.02(6) 3_766 1_655 ?
O4 Ca1 Ca1 25.26(6) 3_666 1_455 ?
O4 Ca1 Ca1 154.74(6) 3_666 1_655 ?
O4 Ca1 Ca1 156.02(6) 3_766 1_455 ?
O4 Ca1 Ca1 23.97(6) 3_766 1_655 ?
O4 Ca1 O2 134.36(9) 3_666 1_655 ?
O4 Ca1 O2 75.53(9) 3_666 3_666 ?
O4 Ca1 O3 52.28(8) 3_766 3_766 ?
O4 Ca1 O3 80.75(9) 3_666 3_766 ?
O4 Ca1 O4 130.77(11) 3_666 3_766 ?
O4 Ca1 O11 103.92(10) 3_766 . ?
O4 Ca1 O11 79.88(9) 3_666 . ?
O4 Ca1 O12 127.51(9) 3_666 . ?
O4 Ca1 O12 84.00(9) 3_766 . ?
O11 Ca1 Ca1 103.29(7) . 1_655 ?
O11 Ca1 Ca1 76.72(7) . 1_455 ?
O11 Ca1 O3 81.79(10) . 3_766 ?
O11 Ca1 O12 51.02(9) . . ?
O12 Ca1 Ca1 67.32(7) . 1_655 ?
O12 Ca1 Ca1 112.68(7) . 1_455 ?
O12 Ca1 O3 105.68(9) . 3_766 ?
C1 O1 Ca1 130.1(2) . . ?
Ca1 O2 Ca1 108.31(10) 3_666 1_455 ?
C1 O2 Ca1 120.9(2) . 3_666 ?
C1 O2 Ca1 125.6(2) . 1_455 ?
C8 O3 Ca1 88.9(2) . 3_766 ?
Ca1 O4 Ca1 130.77(11) 3_666 3_766 ?
C8 O4 Ca1 89.3(2) . 3_766 ?
C8 O4 Ca1 139.4(2) . 3_666 ?
N11 O11 Ca1 96.6(2) . . ?
N11 O12 Ca1 95.9(2) . . ?
O11 N11 O12 116.5(3) . . ?
O13 N11 O11 122.5(4) . . ?
O13 N11 O12 121.0(3) . . ?
O1 C1 Ca1 132.9(2) . 3_666 ?
O1 C1 O2 126.8(4) . . ?
O1 C1 C2 116.9(3) . . ?
O2 C1 Ca1 39.46(18) . 3_666 ?
O2 C1 C2 116.3(3) . . ?
C2 C1 Ca1 97.4(2) . 3_666 ?
C3 C2 C1 117.7(3) . . ?
C3 C2 C7 118.9(4) . . ?
C7 C2 C1 123.4(3) . . ?
F1 C3 C2 120.1(3) . . ?
F1 C3 C4 118.4(3) . . ?
C4 C3 C2 121.5(4) . . ?
F2 C4 C3 120.2(4) . . ?
F2 C4 C5 120.5(4) . . ?
C5 C4 C3 119.3(4) . . ?
F3 C5 C4 119.1(3) . . ?
F3 C5 C6 120.6(4) . . ?
C4 C5 C6 120.3(4) . . ?
F4 C6 C5 117.0(3) . . ?
F4 C6 C7 121.8(3) . . ?
C5 C6 C7 121.1(4) . . ?
C2 C7 C8 120.5(3) . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C8 120.6(3) . . ?
O3 C8 Ca1 64.73(19) . 3_766 ?
O3 C8 O4 122.9(3) . . ?
O3 C8 C7 120.7(3) . . ?
O4 C8 Ca1 63.45(18) . 3_766 ?
O4 C8 C7 116.4(3) . . ?
C7 C8 Ca1 153.3(3) . 3_766 ?
C101 N101 H101 122(4) . . ?
C101 N101 C105 123.0(4) . . ?
C105 N101 H101 114(4) . . ?
N101 C101 H10A 120.2 . . ?
N101 C101 C102 119.7(4) . . ?
C102 C101 H10A 120.2 . . ?
C101 C102 H102 120.5 . . ?
C103 C102 C101 118.9(4) . . ?
C103 C102 H102 120.5 . . ?
C102 C103 H103 120.1 . . ?
C102 C103 C104 119.8(4) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 120.3 . . ?
C105 C104 C103 119.4(4) . . ?
C105 C104 H104 120.3 . . ?
N101 C105 C104 119.2(4) . . ?
N101 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?

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
N101 H101 O12 0.74(5) 2.05(5) 2.789(5) 171(5) 1_455

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
Ca1 O1 C1 Ca1 -1.9(5) . . . 3_666 ?
Ca1 O1 C1 O2 49.7(5) . . . . ?
Ca1 O1 C1 C2 -133.7(3) . . . . ?
Ca1 O2 C1 Ca1 151.4(4) 1_455 . . 3_666 ?
Ca1 O2 C1 O1 36.0(5) 1_455 . . . ?
Ca1 O2 C1 O1 -115.4(4) 3_666 . . . ?
Ca1 O2 C1 C2 -140.6(3) 1_455 . . . ?
Ca1 O2 C1 C2 68.0(4) 3_666 . . . ?
Ca1 O3 C8 O4 -26.6(4) 3_766 . . . ?
Ca1 O3 C8 C7 150.3(3) 3_766 . . . ?
Ca1 O4 C8 Ca1 -171.8(4) 3_666 . . 3_766 ?
Ca1 O4 C8 O3 -144.8(3) 3_666 . . . ?
Ca1 O4 C8 O3 26.9(4) 3_766 . . . ?
Ca1 O4 C8 C7 38.1(5) 3_666 . . . ?
Ca1 O4 C8 C7 -150.1(3) 3_766 . . . ?
Ca1 O11 N11 O12 1.9(3) . . . . ?
Ca1 O11 N11 O13 -176.6(3) . . . . ?
Ca1 O12 N11 O11 -1.8(3) . . . . ?
Ca1 O12 N11 O13 176.6(3) . . . . ?
Ca1 C1 C2 C3 121.4(3) 3_666 . . . ?
Ca1 C1 C2 C7 -58.8(4) 3_666 . . . ?
F1 C3 C4 F2 -2.1(5) . . . . ?
F1 C3 C4 C5 178.8(3) . . . . ?
F2 C4 C5 F3 0.3(6) . . . . ?
F2 C4 C5 C6 -179.1(3) . . . . ?
F3 C5 C6 F4 0.9(5) . . . . ?
F3 C5 C6 C7 -177.7(4) . . . . ?
F4 C6 C7 C2 179.6(3) . . . . ?
F4 C6 C7 C8 -3.7(6) . . . . ?
O1 C1 C2 C3 -92.0(4) . . . . ?
O1 C1 C2 C7 87.8(5) . . . . ?
O2 C1 C2 C3 84.9(4) . . . . ?
O2 C1 C2 C7 -95.3(4) . . . . ?
C1 C2 C3 F1 0.8(5) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C1 C2 C7 C6 -179.5(4) . . . . ?
C1 C2 C7 C8 3.8(6) . . . . ?
C2 C3 C4 F2 177.6(3) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C2 C7 C8 Ca1 -50.9(7) . . . 3_766 ?
C2 C7 C8 O3 -145.2(4) . . . . ?
C2 C7 C8 O4 31.9(5) . . . . ?
C3 C2 C7 C6 0.3(5) . . . . ?
C3 C2 C7 C8 -176.3(3) . . . . ?
C3 C4 C5 F3 179.4(3) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 F4 -179.7(4) . . . . ?
C4 C5 C6 C7 1.6(6) . . . . ?
C5 C6 C7 C2 -1.8(6) . . . . ?
C5 C6 C7 C8 174.9(4) . . . . ?
C6 C7 C8 Ca1 132.5(5) . . . 3_766 ?
C6 C7 C8 O3 38.1(5) . . . . ?
C6 C7 C8 O4 -144.7(4) . . . . ?
C7 C2 C3 F1 -179.0(3) . . . . ?
C7 C2 C3 C4 1.3(6) . . . . ?
N101 C101 C102 C103 1.1(6) . . . . ?
C101 N101 C105 C104 -0.3(6) . . . . ?
C101 C102 C103 C104 -0.3(6) . . . . ?
C102 C103 C104 C105 -0.7(6) . . . . ?
C103 C104 C105 N101 1.0(6) . . . . ?
C105 N101 C101 C102 -0.8(6) . . . . ?

_olex2_submission_original_sample_id '2014lhb124, lhb'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ca_fbdc_2
_database_code_depnum_ccdc_archive 'CCDC 1046528'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H2 Ca F4 N O8, C5 H6 N'
_chemical_formula_sum            'C13 H8 Ca F4 N2 O8'
_chemical_formula_weight         436.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   14.2384(10)
_cell_length_b                   16.3862(11)
_cell_length_c                   6.8450(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1597.03(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19489
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
scan:
	Number of images: 208
	           Slice: -31.0000 - 73.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -30.0000
	             XTD: 45.0766
	          2theta: -16.8910
scan:
	Number of images: 182
	           Slice: -69.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -150.0000
	             XTD: 45.0766
	          2theta: -16.8910
scan:
	Number of images: 182
	           Slice: -69.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 30.0000
	             XTD: 45.0766
	          2theta: -16.8910
scan:
	Number of images: 126
	           Slice: -55.0000 - 8.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -180.0000
	             XTD: 45.0766
	          2theta: -16.8910
scan:
	Number of images: 34
	           Slice: -31.0000 - -14.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 54.0000
	             Phi: -180.0000
	             XTD: 45.0766
	          2theta: -16.8910
scan:
	Number of images: 360
	           Slice: -107.0000 - 73.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 0.0000
	             XTD: 45.0766
	          2theta: -16.8910
scan:
	Number of images: 32
	           Slice: -64.0000 - -48.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 120.0000
	             XTD: 45.0766
	          2theta: -16.8910
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  Ros
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.110372
_diffrn_orient_matrix_UB_12      0.095304
_diffrn_orient_matrix_UB_13      -0.008827
_diffrn_orient_matrix_UB_21      0.023175
_diffrn_orient_matrix_UB_22      -0.032206
_diffrn_orient_matrix_UB_23      -0.057951
_diffrn_orient_matrix_UB_31      -0.034541
_diffrn_orient_matrix_UB_32      0.036826
_diffrn_orient_matrix_UB_33      -0.034279
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3514
_reflns_number_total             3646
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.139(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+0.3399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42089(15) 0.90723(15) 0.1104(5) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.35909(17) 0.83114(15) 0.1058(5) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.2677(2) 0.83188(18) 0.1771(4) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.2122(2) 0.76207(18) 0.1746(4) 0.0228(5) Uani 1 1 d . . . . .
C5 C 0.24531(17) 0.68841(16) 0.1020(5) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.18469(17) 0.61164(15) 0.1015(5) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.33733(19) 0.68761(16) 0.0330(4) 0.0220(5) Uani 1 1 d . . . . .
C8 C 0.39250(19) 0.75743(17) 0.0324(4) 0.0214(5) Uani 1 1 d . . . . .
Ca1 Ca 0.43129(3) 0.96948(3) 0.61280(9) 0.01892(14) Uani 1 1 d . . . . .
F1 F 0.23114(12) 0.90132(10) 0.2496(3) 0.0264(4) Uani 1 1 d . . . . .
F2 F 0.12394(12) 0.76737(11) 0.2443(3) 0.0279(4) Uani 1 1 d . . . . .
F3 F 0.37551(11) 0.61711(10) -0.0308(3) 0.0265(4) Uani 1 1 d . . . . .
F4 F 0.48097(11) 0.75264(10) -0.0374(3) 0.0258(4) Uani 1 1 d . . . . .
N11 N 0.27131(18) 0.84888(16) 0.6602(4) 0.0271(5) Uani 1 1 d . . . . .
O1 O 0.45002(14) 0.93487(13) -0.0494(3) 0.0227(4) Uani 1 1 d . . . . .
O1W O 0.56232(12) 0.87517(12) 0.6090(4) 0.0254(4) Uani 1 1 d . . . . .
H1WA H 0.5960 0.8804 0.4977 0.038 Uiso 1 1 d GR . . . .
H1WB H 0.6015 0.8844 0.7105 0.038 Uiso 1 1 d GR . . . .
O2 O 0.44135(14) 0.93656(14) 0.2726(3) 0.0232(5) Uani 1 1 d . . . . .
O3 O 0.15338(15) 0.58776(13) 0.2626(3) 0.0262(4) Uani 1 1 d . . . . .
O4 O 0.17047(16) 0.57706(14) -0.0585(3) 0.0280(5) Uani 1 1 d . . . . .
O11 O 0.25171(17) 0.92079(14) 0.7045(4) 0.0349(5) Uani 1 1 d . . . . .
O12 O 0.21513(16) 0.79210(15) 0.6679(4) 0.0356(5) Uani 1 1 d . . . . .
O13 O 0.35605(13) 0.83550(12) 0.6023(4) 0.0271(4) Uani 1 1 d . . . . .
C101 C 0.5005(2) 0.6569(2) 0.5613(5) 0.0369(8) Uani 1 1 d . . . . .
H101 H 0.5482 0.6964 0.5841 0.044 Uiso 1 1 calc R . . . .
C102 C 0.5233(3) 0.5758(2) 0.5334(6) 0.0418(8) Uani 1 1 d . . . . .
H102 H 0.5871 0.5587 0.5374 0.050 Uiso 1 1 calc R . . . .
C103 C 0.4521(3) 0.5195(2) 0.4993(6) 0.0388(8) Uani 1 1 d . . . . .
H103 H 0.4668 0.4636 0.4800 0.047 Uiso 1 1 calc R . . . .
C104 C 0.3592(2) 0.5456(2) 0.4937(5) 0.0344(7) Uani 1 1 d . . . . .
H104 H 0.3099 0.5079 0.4686 0.041 Uiso 1 1 calc R . . . .
C105 C 0.3396(2) 0.6266(2) 0.5249(5) 0.0324(6) Uani 1 1 d . . . . .
H105 H 0.2763 0.6451 0.5245 0.039 Uiso 1 1 calc R . . . .
N101 N 0.4093(2) 0.67909(17) 0.5556(4) 0.0321(6) Uani 1 1 d . . . . .
H10A H 0.394(3) 0.734(3) 0.580(8) 0.051(12) 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
C1 C2 1.526(3) . ?
C1 Ca1 2.918(2) 2_674 ?
C1 O1 1.254(4) . ?
C1 O2 1.244(4) . ?
C2 C3 1.390(4) . ?
C2 C8 1.392(4) . ?
C3 C4 1.390(4) . ?
C3 F1 1.346(3) . ?
C4 C5 1.388(4) . ?
C4 F2 1.347(3) . ?
C5 C6 1.526(3) . ?
C5 C7 1.393(4) . ?
C6 Ca1 2.856(2) 3_544 ?
C6 O3 1.252(4) . ?
C6 O4 1.250(4) . ?
C7 C8 1.388(4) . ?
C7 F3 1.349(3) . ?
C8 F4 1.350(3) . ?
Ca1 C1 2.918(2) 2_675 ?
Ca1 C6 2.856(2) 3 ?
Ca1 N11 3.033(3) . ?
Ca1 O1 2.558(2) 2_675 ?
Ca1 O1 2.395(2) 1_556 ?
Ca1 O1W 2.4228(18) . ?
Ca1 O2 2.395(2) . ?
Ca1 O2 2.618(2) 2_675 ?
Ca1 O3 2.502(2) 3 ?
Ca1 O4 2.566(2) 3 ?
Ca1 O11 2.751(3) . ?
Ca1 O13 2.444(2) . ?
N11 O11 1.248(3) . ?
N11 O12 1.228(3) . ?
N11 O13 1.289(3) . ?
O1 Ca1 2.395(2) 1_554 ?
O1 Ca1 2.558(2) 2_674 ?
O1W H1WA 0.9040 . ?
O1W H1WB 0.9040 . ?
O2 Ca1 2.618(2) 2_674 ?
O3 Ca1 2.502(2) 3_544 ?
O4 Ca1 2.566(2) 3_544 ?
C101 H101 0.9500 . ?
C101 C102 1.382(5) . ?
C101 N101 1.349(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.391(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.391(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.372(5) . ?
C105 H105 0.9500 . ?
C105 N101 1.331(4) . ?
N101 H10A 0.94(5) . ?

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
C2 C1 Ca1 169.00(16) . 2_674 ?
O1 C1 C2 117.9(3) . . ?
O1 C1 Ca1 61.08(13) . 2_674 ?
O2 C1 C2 117.9(3) . . ?
O2 C1 Ca1 63.80(13) . 2_674 ?
O2 C1 O1 124.1(2) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 C8 117.0(2) . . ?
C8 C2 C1 121.3(2) . . ?
C2 C3 C4 121.4(3) . . ?
F1 C3 C2 119.9(2) . . ?
F1 C3 C4 118.7(2) . . ?
C5 C4 C3 121.8(3) . . ?
F2 C4 C3 118.2(3) . . ?
F2 C4 C5 120.0(2) . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 C7 116.7(2) . . ?
C7 C5 C6 121.6(2) . . ?
C5 C6 Ca1 178.1(2) . 3_544 ?
O3 C6 C5 117.2(3) . . ?
O3 C6 Ca1 61.03(13) . 3_544 ?
O4 C6 C5 117.8(3) . . ?
O4 C6 Ca1 63.92(13) . 3_544 ?
O4 C6 O3 124.9(2) . . ?
C8 C7 C5 121.7(2) . . ?
F3 C7 C5 119.8(2) . . ?
F3 C7 C8 118.5(2) . . ?
C7 C8 C2 121.4(2) . . ?
F4 C8 C2 119.8(2) . . ?
F4 C8 C7 118.8(2) . . ?
C1 Ca1 N11 173.51(8) 2_675 . ?
C6 Ca1 C1 81.50(7) 3 2_675 ?
C6 Ca1 N11 95.74(7) 3 . ?
O1 Ca1 C1 95.11(9) 1_556 2_675 ?
O1 Ca1 C1 25.42(9) 2_675 2_675 ?
O1 Ca1 C6 82.57(7) 2_675 3 ?
O1 Ca1 C6 106.47(9) 1_556 3 ?
O1 Ca1 N11 160.34(7) 2_675 . ?
O1 Ca1 N11 79.98(7) 1_556 . ?
O1 Ca1 O1 119.37(6) 1_556 2_675 ?
O1 Ca1 O1W 76.92(8) 1_556 . ?
O1 Ca1 O2 70.06(7) 1_556 2_675 ?
O1 Ca1 O2 50.47(6) 2_675 2_675 ?
O1 Ca1 O3 80.87(8) 1_556 3 ?
O1 Ca1 O4 131.82(7) 1_556 3 ?
O1 Ca1 O4 75.74(8) 2_675 3 ?
O1 Ca1 O11 79.31(7) 1_556 . ?
O1 Ca1 O11 152.96(7) 2_675 . ?
O1 Ca1 O13 82.21(8) 1_556 . ?
O1W Ca1 C1 83.46(7) . 2_675 ?
O1W Ca1 C6 164.82(7) . 3 ?
O1W Ca1 N11 99.43(7) . . ?
O1W Ca1 O1 82.95(7) . 2_675 ?
O1W Ca1 O2 81.16(7) . 2_675 ?
O1W Ca1 O3 150.40(8) . 3 ?
O1W Ca1 O4 150.25(8) . 3 ?
O1W Ca1 O11 122.22(7) . . ?
O1W Ca1 O13 76.36(7) . . ?
O2 Ca1 C1 25.24(9) 2_675 2_675 ?
O2 Ca1 C1 96.16(9) . 2_675 ?
O2 Ca1 C6 101.07(9) . 3 ?
O2 Ca1 C6 86.11(7) 2_675 3 ?
O2 Ca1 N11 90.13(7) . . ?
O2 Ca1 N11 149.16(7) 2_675 . ?
O2 Ca1 O1 71.12(7) . 2_675 ?
O2 Ca1 O1 151.47(6) . 1_556 ?
O2 Ca1 O1W 78.44(8) . . ?
O2 Ca1 O2 119.82(6) . 2_675 ?
O2 Ca1 O3 127.00(8) . 3 ?
O2 Ca1 O4 75.17(7) . 3 ?
O2 Ca1 O11 135.97(7) 2_675 . ?
O2 Ca1 O11 102.25(7) . . ?
O2 Ca1 O13 78.19(8) . . ?
O3 Ca1 C1 79.26(7) 3 2_675 ?
O3 Ca1 C6 25.96(8) 3 3 ?
O3 Ca1 N11 95.68(7) 3 . ?
O3 Ca1 O1 91.24(7) 3 2_675 ?
O3 Ca1 O2 72.97(7) 3 2_675 ?
O3 Ca1 O4 51.91(6) 3 3 ?
O3 Ca1 O11 71.54(7) 3 . ?
O4 Ca1 C1 85.93(8) 3 2_675 ?
O4 Ca1 C6 25.95(8) 3 3 ?
O4 Ca1 N11 94.16(7) 3 . ?
O4 Ca1 O2 100.26(7) 3 2_675 ?
O4 Ca1 O11 77.22(7) 3 . ?
O11 Ca1 C1 150.77(7) . 2_675 ?
O11 Ca1 C6 72.87(7) . 3 ?
O11 Ca1 N11 24.30(7) . . ?
O13 Ca1 C1 159.74(7) . 2_675 ?
O13 Ca1 C6 118.58(7) . 3 ?
O13 Ca1 N11 24.30(7) . . ?
O13 Ca1 O1 145.80(7) . 2_675 ?
O13 Ca1 O2 147.57(7) . 2_675 ?
O13 Ca1 O3 119.78(8) . 3 ?
O13 Ca1 O4 110.88(8) . 3 ?
O13 Ca1 O11 48.61(7) . . ?
O11 N11 Ca1 65.09(16) . . ?
O11 N11 O13 116.4(2) . . ?
O12 N11 Ca1 170.9(2) . . ?
O12 N11 O11 124.0(3) . . ?
O12 N11 O13 119.6(2) . . ?
O13 N11 Ca1 51.30(13) . . ?
C1 O1 Ca1 93.51(16) . 2_674 ?
C1 O1 Ca1 152.91(18) . 1_554 ?
Ca1 O1 Ca1 110.33(8) 1_554 2_674 ?
Ca1 O1W H1WA 110.9 . . ?
Ca1 O1W H1WB 111.1 . . ?
H1WA O1W H1WB 107.7 . . ?
C1 O2 Ca1 90.95(16) . 2_674 ?
C1 O2 Ca1 160.16(18) . . ?
Ca1 O2 Ca1 108.37(8) . 2_674 ?
C6 O3 Ca1 93.01(16) . 3_544 ?
C6 O4 Ca1 90.13(16) . 3_544 ?
N11 O11 Ca1 90.61(17) . . ?
N11 O13 Ca1 104.39(16) . . ?
C102 C101 H101 120.6 . . ?
N101 C101 H101 120.6 . . ?
N101 C101 C102 118.8(3) . . ?
C101 C102 H102 120.4 . . ?
C101 C102 C103 119.3(3) . . ?
C103 C102 H102 120.4 . . ?
C102 C103 H103 120.2 . . ?
C104 C103 C102 119.6(3) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 120.4 . . ?
C105 C104 C103 119.1(3) . . ?
C105 C104 H104 120.4 . . ?
C104 C105 H105 120.1 . . ?
N101 C105 C104 119.9(3) . . ?
N101 C105 H105 120.1 . . ?
C101 N101 H10A 118(3) . . ?
C105 N101 C101 123.3(3) . . ?
C105 N101 H10A 118(3) . . ?

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
O1W H1WA O3 0.90 1.88 2.769(3) 168.1 4_565
O1W H1WB O4 0.90 1.97 2.857(3) 168.6 4_566
N101 H10A O13 0.94(5) 1.76(5) 2.692(4) 173(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
C1 C2 C3 C4 -179.2(3) . . . . ?
C1 C2 C3 F1 1.1(4) . . . . ?
C1 C2 C8 C7 178.2(3) . . . . ?
C1 C2 C8 F4 -0.4(4) . . . . ?
C2 C1 O1 Ca1 -167.55(18) . . . 2_674 ?
C2 C1 O1 Ca1 40.3(5) . . . 1_554 ?
C2 C1 O2 Ca1 -25.1(7) . . . . ?
C2 C1 O2 Ca1 167.80(18) . . . 2_674 ?
C2 C3 C4 C5 0.3(4) . . . . ?
C2 C3 C4 F2 -179.4(3) . . . . ?
C3 C2 C8 C7 -0.8(4) . . . . ?
C3 C2 C8 F4 -179.5(2) . . . . ?
C3 C4 C5 C6 179.3(3) . . . . ?
C3 C4 C5 C7 0.5(4) . . . . ?
C4 C5 C6 O3 -57.6(4) . . . . ?
C4 C5 C6 O4 122.8(3) . . . . ?
C4 C5 C7 C8 -1.5(4) . . . . ?
C4 C5 C7 F3 176.8(3) . . . . ?
C5 C6 O3 Ca1 179.25(19) . . . 3_544 ?
C5 C6 O4 Ca1 -179.3(2) . . . 3_544 ?
C5 C7 C8 C2 1.7(4) . . . . ?
C5 C7 C8 F4 -179.6(3) . . . . ?
C6 C5 C7 C8 179.7(3) . . . . ?
C6 C5 C7 F3 -2.0(4) . . . . ?
C7 C5 C6 O3 121.1(3) . . . . ?
C7 C5 C6 O4 -58.5(4) . . . . ?
C8 C2 C3 C4 -0.2(4) . . . . ?
C8 C2 C3 F1 -179.8(2) . . . . ?
Ca1 C1 C2 C3 159.1(10) 2_674 . . . ?
Ca1 C1 C2 C8 -19.9(14) 2_674 . . . ?
Ca1 C1 O1 Ca1 -152.1(4) 2_674 . . 1_554 ?
Ca1 C1 O2 Ca1 167.1(6) 2_674 . . . ?
F1 C3 C4 C5 180.0(3) . . . . ?
F1 C3 C4 F2 0.3(4) . . . . ?
F2 C4 C5 C6 -1.1(4) . . . . ?
F2 C4 C5 C7 -179.8(2) . . . . ?
F3 C7 C8 C2 -176.6(3) . . . . ?
F3 C7 C8 F4 2.1(4) . . . . ?
O1 C1 C2 C3 -119.2(3) . . . . ?
O1 C1 C2 C8 61.8(4) . . . . ?
O1 C1 O2 Ca1 157.0(5) . . . . ?
O1 C1 O2 Ca1 -10.1(2) . . . 2_674 ?
O2 C1 C2 C3 62.8(4) . . . . ?
O2 C1 C2 C8 -116.2(3) . . . . ?
O2 C1 O1 Ca1 10.3(3) . . . 2_674 ?
O2 C1 O1 Ca1 -141.8(3) . . . 1_554 ?
O3 C6 O4 Ca1 1.2(3) . . . 3_544 ?
O4 C6 O3 Ca1 -1.2(3) . . . 3_544 ?
O11 N11 O13 Ca1 -0.6(3) . . . . ?
O12 N11 O11 Ca1 -179.1(3) . . . . ?
O12 N11 O13 Ca1 179.0(2) . . . . ?
O13 N11 O11 Ca1 0.5(2) . . . . ?
C101 C102 C103 C104 0.1(5) . . . . ?
C102 C101 N101 C105 0.2(5) . . . . ?
C102 C103 C104 C105 -0.9(5) . . . . ?
C103 C104 C105 N101 1.5(5) . . . . ?
C104 C105 N101 C101 -1.1(5) . . . . ?
N101 C101 C102 C103 0.3(5) . . . . ?

_olex2_submission_original_sample_id '2014lhb054b, lhb4_050_01'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cs_fbdc_2
_database_code_depnum_ccdc_archive 'CCDC 1046529'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2014-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C32 Cs4 F16 O16)'
_chemical_formula_sum            'C8 Cs F4 O4'
_chemical_formula_weight         368.99
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.3605(7)
_cell_length_b                   9.6918(7)
_cell_length_c                   11.0752(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.566(5)
_cell_angle_gamma                90
_cell_volume                     952.45(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5821
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
scan:
	Number of images: 108
	           Slice: -35.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 0.0000
	             XTD: 44.9026
	          2theta: -17.3000
scan:
	Number of images: 81
	           Slice: -67.0000 - 14.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -120.0000
	             XTD: 44.9026
	          2theta: -17.3000
scan:
	Number of images: 86
	           Slice: -64.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 60.0000
	             XTD: 44.9026
	          2theta: -17.3000
scan:
	Number of images: 73
	           Slice: -53.0000 - 20.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -150.0000
	             XTD: 44.9026
	          2theta: -17.3000
scan:
	Number of images: 15
	           Slice: -22.0000 - -7.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 36.0000
	             Phi: -150.0000
	             XTD: 44.9026
	          2theta: -17.3000
scan:
	Number of images: 180
	           Slice: -107.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 120.0000
	             XTD: 44.9026
	          2theta: -17.3000
scan:
	Number of images: 17
	           Slice: -68.0000 - -51.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 150.0000
	             XTD: 44.9026
	          2theta: -17.3000
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.085092
_diffrn_orient_matrix_UB_12      -0.038162
_diffrn_orient_matrix_UB_13      0.019371
_diffrn_orient_matrix_UB_21      -0.017931
_diffrn_orient_matrix_UB_22      -0.074858
_diffrn_orient_matrix_UB_23      -0.068708
_diffrn_orient_matrix_UB_31      0.097302
_diffrn_orient_matrix_UB_32      0.035993
_diffrn_orient_matrix_UB_33      -0.064608
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1093
_reflns_number_total             1103
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.8270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0559
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3905(2) 0.1059(2) 0.20266(19) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.4493(2) 0.0519(2) 0.0994(2) 0.0227(4) Uani 1 1 d . . . . .
C3 C 0.5155(2) 0.1367(2) 0.0315(2) 0.0246(4) Uani 1 1 d . . . . .
C4 C 0.5638(2) 0.0870(2) -0.0657(2) 0.0238(4) Uani 1 1 d . . . . .
O1 O 0.30265(19) 0.20984(19) 0.16828(15) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.0721(2) 0.4506(2) 0.19406(17) 0.0380(4) Uani 1 1 d . . . . .
F1 F 0.53573(17) 0.27093(14) 0.06136(14) 0.0357(3) Uani 1 1 d . . . . .
F2 F 0.36987(16) 0.82434(14) 0.12436(14) 0.0336(3) Uani 1 1 d . . . . .
Cs1 Cs 0.2500 0.48440(2) 0.0000 0.03034(10) Uani 1 2 d S T P . .


_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
C1 C2 1.512(3) . ?
C1 O1 1.279(3) . ?
C1 O2 1.215(3) 7 ?
C2 C3 1.386(3) . ?
C2 C4 1.392(3) 5_655 ?
C3 C4 1.380(3) . ?
C3 F1 1.341(2) . ?
C4 C2 1.392(3) 5_655 ?
C4 F2 1.343(2) 5_665 ?
O1 Cs1 3.1956(17) . ?
O2 C1 1.215(3) 7 ?
O2 Cs1 3.1270(18) . ?
O2 Cs1 3.1591(19) 5_565 ?
F1 Cs1 3.2769(14) . ?
F1 Cs1 3.3129(14) 5_665 ?
F2 C4 1.343(2) 5_665 ?
F2 Cs1 3.6092(14) . ?
Cs1 O1 3.1956(17) 2 ?
Cs1 O2 3.1271(18) 2 ?
Cs1 O2 3.1591(19) 5_565 ?
Cs1 O2 3.1591(19) 6_665 ?
Cs1 F1 3.2769(14) 2 ?
Cs1 F1 3.3129(14) 6_565 ?
Cs1 F1 3.3129(14) 5_665 ?
Cs1 F2 3.6092(14) 2 ?

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 C1 C2 113.67(18) . . ?
O2 C1 C2 119.42(19) 7 . ?
O2 C1 O1 126.9(2) 7 . ?
C3 C2 C1 122.6(2) . . ?
C3 C2 C4 116.38(18) . 5_655 ?
C4 C2 C1 121.03(19) 5_655 . ?
C4 C3 C2 122.0(2) . . ?
F1 C3 C2 119.63(19) . . ?
F1 C3 C4 118.38(19) . . ?
C3 C4 C2 121.62(19) . 5_655 ?
F2 C4 C2 120.24(18) 5_665 5_655 ?
F2 C4 C3 118.09(19) 5_665 . ?
C1 O1 Cs1 142.61(14) . . ?
C1 O2 Cs1 129.60(15) 7 . ?
C1 O2 Cs1 131.08(16) 7 5_565 ?
Cs1 O2 Cs1 96.50(5) . 5_565 ?
C3 F1 Cs1 121.30(12) . . ?
C3 F1 Cs1 133.73(12) . 5_665 ?
Cs1 F1 Cs1 90.75(3) . 5_665 ?
C4 F2 Cs1 122.33(12) 5_665 . ?
O1 Cs1 O1 67.25(6) . 2 ?
O1 Cs1 F1 136.44(4) . 5_665 ?
O1 Cs1 F1 117.87(4) . 6_565 ?
O1 Cs1 F1 63.86(4) 2 . ?
O1 Cs1 F1 63.86(4) . 2 ?
O1 Cs1 F1 52.35(4) 2 2 ?
O1 Cs1 F1 117.87(4) 2 5_665 ?
O1 Cs1 F1 136.44(4) 2 6_565 ?
O1 Cs1 F1 52.35(4) . . ?
O1 Cs1 F2 162.58(4) 2 . ?
O1 Cs1 F2 162.58(4) . 2 ?
O1 Cs1 F2 124.48(4) . . ?
O1 Cs1 F2 124.48(4) 2 2 ?
O2 Cs1 O1 80.37(5) 5_565 2 ?
O2 Cs1 O1 107.26(5) . 2 ?
O2 Cs1 O1 61.90(5) . . ?
O2 Cs1 O1 119.96(5) 5_565 . ?
O2 Cs1 O1 61.90(5) 2 2 ?
O2 Cs1 O1 107.26(5) 2 . ?
O2 Cs1 O1 119.96(5) 6_665 2 ?
O2 Cs1 O1 80.37(5) 6_665 . ?
O2 Cs1 O2 156.99(8) 6_665 5_565 ?
O2 Cs1 O2 98.92(5) 2 5_565 ?
O2 Cs1 O2 167.98(8) . 2 ?
O2 Cs1 O2 98.92(5) . 6_665 ?
O2 Cs1 O2 83.50(5) 2 6_665 ?
O2 Cs1 O2 83.50(5) . 5_565 ?
O2 Cs1 F1 59.89(5) . 2 ?
O2 Cs1 F1 56.24(4) . 6_565 ?
O2 Cs1 F1 59.19(4) 5_565 6_565 ?
O2 Cs1 F1 59.19(4) 6_665 5_665 ?
O2 Cs1 F1 134.88(5) 2 6_565 ?
O2 Cs1 F1 143.72(5) 5_565 . ?
O2 Cs1 F1 103.10(5) 6_665 6_565 ?
O2 Cs1 F1 111.68(4) . . ?
O2 Cs1 F1 56.34(5) 6_665 . ?
O2 Cs1 F1 134.88(5) . 5_665 ?
O2 Cs1 F1 111.68(4) 2 2 ?
O2 Cs1 F1 56.24(4) 2 5_665 ?
O2 Cs1 F1 143.72(5) 6_665 2 ?
O2 Cs1 F1 103.10(5) 5_565 5_665 ?
O2 Cs1 F1 56.34(5) 5_565 2 ?
O2 Cs1 F1 59.89(5) 2 . ?
O2 Cs1 F2 90.13(5) . . ?
O2 Cs1 F2 100.90(4) . 2 ?
O2 Cs1 F2 56.29(5) 5_565 2 ?
O2 Cs1 F2 100.90(4) 2 . ?
O2 Cs1 F2 101.01(5) 6_665 2 ?
O2 Cs1 F2 56.29(5) 6_665 . ?
O2 Cs1 F2 101.01(5) 5_565 . ?
O2 Cs1 F2 90.13(5) 2 2 ?
F1 Cs1 F1 89.25(4) 2 6_565 ?
F1 Cs1 F1 101.70(5) 2 . ?
F1 Cs1 F1 156.47(5) 2 5_665 ?
F1 Cs1 F1 156.47(5) . 6_565 ?
F1 Cs1 F1 88.59(5) 5_665 6_565 ?
F1 Cs1 F1 89.25(3) . 5_665 ?
F1 Cs1 F2 44.76(3) 6_565 2 ?
F1 Cs1 F2 142.14(3) . 2 ?
F1 Cs1 F2 111.29(3) 2 2 ?
F1 Cs1 F2 142.14(3) 2 . ?
F1 Cs1 F2 111.29(3) . . ?
F1 Cs1 F2 53.37(3) 5_665 2 ?
F1 Cs1 F2 44.76(3) 5_665 . ?
F1 Cs1 F2 53.37(3) 6_565 . ?
F2 Cs1 F2 48.20(5) . 2 ?

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
C1 C2 C3 C4 -177.6(2) . . . . ?
C1 C2 C3 F1 3.3(3) . . . . ?
C2 C1 O1 Cs1 -36.6(3) . . . . ?
C2 C3 C4 C2 -1.1(3) . . . 5_655 ?
C2 C3 C4 F2 -178.4(2) . . . 5_665 ?
C2 C3 F1 Cs1 162.31(14) . . . 5_665 ?
C2 C3 F1 Cs1 -70.6(2) . . . . ?
C4 C2 C3 C4 1.1(3) 5_655 . . . ?
C4 C2 C3 F1 -178.06(18) 5_655 . . . ?
C4 C3 F1 Cs1 -16.8(3) . . . 5_665 ?
C4 C3 F1 Cs1 110.24(18) . . . . ?
O1 C1 C2 C3 50.7(3) . . . . ?
O1 C1 C2 C4 -127.9(2) . . . 5_655 ?
O2 C1 C2 C3 -129.7(2) 7 . . . ?
O2 C1 C2 C4 51.7(3) 7 . . 5_655 ?
O2 C1 O1 Cs1 143.8(2) 7 . . . ?
F1 C3 C4 C2 178.02(19) . . . 5_655 ?
F1 C3 C4 F2 0.7(3) . . . 5_665 ?

_olex2_exptl_crystal_mounting_method Grease
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rb_fbdc_2
_database_code_depnum_ccdc_archive 'CCDC 1046530'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2014-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C32 F16 O16 Rb4)'
_chemical_formula_sum            'C8 F4 O4 Rb'
_chemical_formula_weight         321.55
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.2821(7)
_cell_length_b                   9.7189(7)
_cell_length_c                   10.9837(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.340(5)
_cell_angle_gamma                90
_cell_volume                     929.08(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5406
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.313
_diffrn_reflns_theta_min         3.142
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -107.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -120.0000
	             XTD: 45.5059
	          2theta: -16.7138
scan:
	Number of images: 84
	           Slice: -62.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 0.0000
	             XTD: 45.5059
	          2theta: -16.7138
scan:
	Number of images: 71
	           Slice: -49.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 45.5059
	          2theta: -16.7138
scan:
	Number of images: 98
	           Slice: -25.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 120.0000
	             XTD: 45.5059
	          2theta: -16.7138
scan:
	Number of images: 15
	           Slice: -31.0000 - -16.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -60.0000
	             XTD: 45.5059
	          2theta: -16.7138
scan:
	Number of images: 104
	           Slice: -31.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -150.0000
	             XTD: 45.5059
	          2theta: -16.7138
scan:
	Number of images: 16
	           Slice: -68.0000 - -52.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 90.0000
	             XTD: 45.5059
	          2theta: -16.7138
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.008087
_diffrn_orient_matrix_UB_12      0.089357
_diffrn_orient_matrix_UB_13      -0.037122
_diffrn_orient_matrix_UB_21      -0.086514
_diffrn_orient_matrix_UB_22      -0.014510
_diffrn_orient_matrix_UB_23      -0.053774
_diffrn_orient_matrix_UB_31      -0.052863
_diffrn_orient_matrix_UB_32      0.091924
_diffrn_orient_matrix_UB_33      0.060244
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                948
_reflns_number_total             1045
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.634
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1526P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3947(5) 0.6061(4) 0.7073(4) 0.0349(9) Uani 1 1 d . . . . .
C2 C 0.4537(6) 0.5510(5) 0.6025(5) 0.0336(9) Uani 1 1 d . . . . .
C3 C 0.5180(5) 0.6376(4) 0.5331(4) 0.0349(9) Uani 1 1 d . . . . .
C4 C 0.5619(5) 0.5886(5) 0.4323(4) 0.0345(9) Uani 1 1 d . . . . .
O1 O 0.3062(4) 0.7128(4) 0.6694(3) 0.0424(8) Uani 1 1 d . . . . .
O2 O 0.0698(6) 0.9518(4) 0.6868(4) 0.0481(10) Uani 1 1 d . . . . .
F1 F 0.5400(4) 0.7723(3) 0.5637(3) 0.0462(7) Uani 1 1 d . . . . .
F2 F 0.6279(3) 0.6769(3) 0.3728(3) 0.0433(7) Uani 1 1 d . . . . .
Rb1 Rb 0.2500 0.96969(6) 0.5000 0.0457(4) Uani 1 2 d S T P . .


_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
C1 C2 1.533(6) . ?
C1 O1 1.298(5) . ?
C1 O2 1.230(6) 7_566 ?
C2 C3 1.401(6) . ?
C2 C4 1.403(6) 5_666 ?
C3 C4 1.390(6) . ?
C3 F1 1.349(5) . ?
C4 C2 1.403(6) 5_666 ?
C4 F2 1.348(5) . ?
O1 Rb1 3.049(3) . ?
O2 C1 1.230(6) 7_566 ?
O2 Rb1 3.061(5) 5_576 ?
O2 Rb1 3.070(4) . ?
F1 Rb1 3.179(3) . ?
F1 Rb1 3.395(3) 5_676 ?
Rb1 O1 3.049(3) 2_556 ?
Rb1 O2 3.061(5) 6_675 ?
Rb1 O2 3.061(5) 5_576 ?
Rb1 O2 3.070(4) 2_556 ?
Rb1 F1 3.179(3) 2_556 ?
Rb1 F1 3.395(3) 5_676 ?
Rb1 F1 3.395(3) 6_575 ?
Rb1 Rb1 4.6783(4) 5_676 ?
Rb1 Rb1 4.6783(4) 5_576 ?

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 C1 C2 112.9(4) . . ?
O2 C1 C2 120.2(4) 7_566 . ?
O2 C1 O1 126.9(4) 7_566 . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 C4 117.1(4) . 5_666 ?
C4 C2 C1 120.8(4) 5_666 . ?
C4 C3 C2 121.7(4) . . ?
F1 C3 C2 120.3(4) . . ?
F1 C3 C4 118.0(4) . . ?
C3 C4 C2 121.1(4) . 5_666 ?
F2 C4 C2 120.3(4) . 5_666 ?
F2 C4 C3 118.5(4) . . ?
C1 O1 Rb1 143.6(3) . . ?
C1 O2 Rb1 128.8(3) 7_566 5_576 ?
C1 O2 Rb1 129.0(3) 7_566 . ?
Rb1 O2 Rb1 99.48(11) 5_576 . ?
C3 F1 Rb1 119.2(3) . . ?
C3 F1 Rb1 135.5(2) . 5_676 ?
Rb1 F1 Rb1 90.68(7) . 5_676 ?
O1 Rb1 O1 70.02(13) 2_556 . ?
O1 Rb1 O2 122.24(11) 2_556 6_675 ?
O1 Rb1 O2 110.14(10) 2_556 . ?
O1 Rb1 O2 82.81(10) 2_556 5_576 ?
O1 Rb1 O2 64.09(9) 2_556 2_556 ?
O1 Rb1 O2 82.81(10) . 6_675 ?
O1 Rb1 O2 64.09(9) . . ?
O1 Rb1 O2 110.14(10) . 2_556 ?
O1 Rb1 O2 122.24(11) . 5_576 ?
O1 Rb1 F1 54.51(8) 2_556 2_556 ?
O1 Rb1 F1 137.91(9) . 5_676 ?
O1 Rb1 F1 54.51(8) . . ?
O1 Rb1 F1 117.90(8) 2_556 5_676 ?
O1 Rb1 F1 117.90(8) . 6_575 ?
O1 Rb1 F1 137.91(9) 2_556 6_575 ?
O1 Rb1 F1 65.92(9) . 2_556 ?
O1 Rb1 F1 65.92(9) 2_556 . ?
O1 Rb1 Rb1 93.57(6) . 5_576 ?
O1 Rb1 Rb1 93.57(6) 2_556 5_676 ?
O1 Rb1 Rb1 98.28(7) 2_556 5_576 ?
O1 Rb1 Rb1 98.28(7) . 5_676 ?
O2 Rb1 O2 80.52(11) 5_576 . ?
O2 Rb1 O2 101.13(12) 6_675 . ?
O2 Rb1 O2 151.14(15) 6_675 5_576 ?
O2 Rb1 O2 101.13(12) 5_576 2_556 ?
O2 Rb1 O2 173.51(14) 2_556 . ?
O2 Rb1 O2 80.51(12) 6_675 2_556 ?
O2 Rb1 F1 99.81(10) 6_675 6_575 ?
O2 Rb1 F1 131.66(9) 2_556 6_575 ?
O2 Rb1 F1 59.76(10) 2_556 . ?
O2 Rb1 F1 131.66(9) . 5_676 ?
O2 Rb1 F1 99.81(10) 5_576 5_676 ?
O2 Rb1 F1 115.81(9) 2_556 2_556 ?
O2 Rb1 F1 56.85(9) 6_675 . ?
O2 Rb1 F1 57.42(9) 5_576 6_575 ?
O2 Rb1 F1 57.42(9) 6_675 5_676 ?
O2 Rb1 F1 56.85(9) 5_576 2_556 ?
O2 Rb1 F1 147.95(9) 6_675 2_556 ?
O2 Rb1 F1 59.76(10) . 2_556 ?
O2 Rb1 F1 115.81(9) . . ?
O2 Rb1 F1 54.47(8) . 6_575 ?
O2 Rb1 F1 54.47(8) 2_556 5_676 ?
O2 Rb1 F1 147.95(9) 5_576 . ?
O2 Rb1 Rb1 40.33(8) 6_675 5_676 ?
O2 Rb1 Rb1 40.19(8) 2_556 5_676 ?
O2 Rb1 Rb1 134.39(8) 6_675 5_576 ?
O2 Rb1 Rb1 40.33(8) 5_576 5_576 ?
O2 Rb1 Rb1 141.10(9) . 5_676 ?
O2 Rb1 Rb1 40.19(8) . 5_576 ?
O2 Rb1 Rb1 141.10(9) 2_556 5_576 ?
O2 Rb1 Rb1 134.39(8) 5_576 5_676 ?
F1 Rb1 F1 89.32(7) 2_556 6_575 ?
F1 Rb1 F1 154.60(10) . 6_575 ?
F1 Rb1 F1 105.77(11) 2_556 . ?
F1 Rb1 F1 154.60(10) 2_556 5_676 ?
F1 Rb1 F1 84.76(10) 5_676 6_575 ?
F1 Rb1 F1 89.32(7) . 5_676 ?
F1 Rb1 Rb1 123.20(6) 6_575 5_676 ?
F1 Rb1 Rb1 123.20(5) 5_676 5_576 ?
F1 Rb1 Rb1 46.52(5) . 5_676 ?
F1 Rb1 Rb1 46.52(5) 2_556 5_576 ?
F1 Rb1 Rb1 42.80(5) 5_676 5_676 ?
F1 Rb1 Rb1 147.16(6) 2_556 5_676 ?
F1 Rb1 Rb1 42.81(5) 6_575 5_576 ?
F1 Rb1 Rb1 147.16(6) . 5_576 ?
Rb1 Rb1 Rb1 165.53(3) 5_676 5_576 ?

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
C1 C2 C3 C4 -175.7(4) . . . . ?
C1 C2 C3 F1 4.8(7) . . . . ?
C2 C1 O1 Rb1 -33.6(6) . . . . ?
C2 C3 C4 C2 -1.3(7) . . . 5_666 ?
C2 C3 C4 F2 -177.7(4) . . . . ?
C2 C3 F1 Rb1 -70.5(5) . . . . ?
C2 C3 F1 Rb1 163.5(3) . . . 5_676 ?
C4 C2 C3 C4 1.3(7) 5_666 . . . ?
C4 C2 C3 F1 -178.3(4) 5_666 . . . ?
C4 C3 F1 Rb1 -16.0(6) . . . 5_676 ?
C4 C3 F1 Rb1 110.0(4) . . . . ?
O1 C1 C2 C3 48.4(6) . . . . ?
O1 C1 C2 C4 -128.4(5) . . . 5_666 ?
O2 C1 C2 C3 -132.9(5) 7_566 . . . ?
O2 C1 C2 C4 50.3(6) 7_566 . . 5_666 ?
O2 C1 O1 Rb1 147.8(4) 7_566 . . . ?
F1 C3 C4 C2 178.2(4) . . . 5_666 ?
F1 C3 C4 F2 1.8(6) . . . . ?

_olex2_exptl_crystal_mounting_method Grease
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sr_altfbdc_1
_database_code_depnum_ccdc_archive 'CCDC 1046531'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H10 F4 N O6 Sr'
_chemical_formula_sum            'C11 H10 F4 N O6 Sr'
_chemical_formula_weight         415.82
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.1469(4)
_cell_length_b                   7.0452(5)
_cell_length_c                   16.1438(11)
_cell_angle_alpha                94.495(16)
_cell_angle_beta                 96.741(16)
_cell_angle_gamma                101.639(17)
_cell_volume                     676.26(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    4.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_av_unetI/netI     0.2182
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7817
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
scan:
	Number of images: 140
	           Slice: -63.0000 - 77.0000
	     Image width: 1.0000
	        Exp time: 125.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -30.0000
	             XTD: 40.0129
	          2theta: -12.8534
scan:
	Number of images: 101
	           Slice: -78.0000 - 23.0000
	     Image width: 1.0000
	        Exp time: 125.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 150.0000
	             XTD: 40.0129
	          2theta: -12.8534
scan:
	Number of images: 86
	           Slice: -63.0000 - 23.0000
	     Image width: 1.0000
	        Exp time: 125.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -60.0000
	             XTD: 40.0129
	          2theta: -12.8534
scan:
	Number of images: 105
	           Slice: -29.0000 - 76.0000
	     Image width: 1.0000
	        Exp time: 125.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 60.0000
	             XTD: 40.0129
	          2theta: -12.8534
scan:
	Number of images: 28
	           Slice: -79.0000 - -51.0000
	     Image width: 1.0000
	        Exp time: 125.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -18.0000
	             Phi: 150.0000
	             XTD: 40.0129
	          2theta: -12.8534
scan:
	Number of images: 27
	           Slice: -31.0000 - -4.0000
	     Image width: 1.0000
	        Exp time: 125.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 120.0000
	             XTD: 40.0129
	          2theta: -12.8534
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.069242
_diffrn_orient_matrix_UB_12      -0.152664
_diffrn_orient_matrix_UB_13      0.003347
_diffrn_orient_matrix_UB_21      0.115132
_diffrn_orient_matrix_UB_22      -0.085772
_diffrn_orient_matrix_UB_23      0.024972
_diffrn_orient_matrix_UB_31      -0.008305
_diffrn_orient_matrix_UB_32      -0.004270
_diffrn_orient_matrix_UB_33      0.062022
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1557
_reflns_number_total             3016
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1003
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2308
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 C1S1(H1SA,H1SB)
2.c Idealised Me refined as rotating group:
 C2S1(H2SA,H2SB,H2SC), C3S1(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.10506(19) 0.24496(14) 0.44448(8) 0.0312(4) Uani 1 1 d . . . . .
F3 F 0.3329(11) 0.7618(9) 0.0649(4) 0.0473(19) Uani 1 1 d . . . . .
F4 F 0.6606(11) 0.9025(9) 0.1930(4) 0.0432(18) Uani 1 1 d . . . . .
F2 F -0.0901(11) 0.6084(9) 0.0947(4) 0.0450(18) Uani 1 1 d . . . . .
F1 F -0.1783(10) 0.5837(8) 0.2543(4) 0.0397(17) Uani 1 1 d . . . . .
O2 O 0.1580(12) 0.9045(9) 0.4374(5) 0.0320(19) Uani 1 1 d . . . . .
O3 O 0.7092(12) 1.0736(9) 0.3677(5) 0.0316(18) Uani 1 1 d . . . . .
O4 O 0.6448(13) 0.7787(10) 0.4160(5) 0.0354(19) Uani 1 1 d . . . . .
O1S1 O 0.1238(15) 0.2194(11) 0.2817(6) 0.046(2) Uani 1 1 d . . . . .
O1 O 0.0513(13) 0.5810(9) 0.4226(5) 0.0336(19) Uani 1 1 d . . . . .
O1W O 0.5069(14) 0.3822(10) 0.4205(6) 0.044(2) Uani 1 1 d . . . . .
H1WA H 0.5592 0.2912 0.3944 0.066 Uiso 1 1 d GR . . . .
H1WB H 0.5906 0.4223 0.4689 0.066 Uiso 1 1 d GR . . . .
N1S1 N 0.2408(17) 0.2370(13) 0.1520(7) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.291(2) 0.7559(15) 0.1452(8) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.196(2) 0.7390(14) 0.3095(8) 0.033(3) Uani 1 1 d . . . . .
C7 C 0.4164(19) 0.8230(13) 0.2928(8) 0.032(3) Uani 1 1 d . . . . .
C6 C 0.4554(19) 0.8287(15) 0.2119(8) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.0340(19) 0.6635(14) 0.2421(8) 0.031(3) Uani 1 1 d . . . . .
C4 C 0.074(2) 0.6759(14) 0.1602(8) 0.034(3) Uani 1 1 d . . . . .
C2S1 C 0.021(2) 0.1709(18) 0.1058(9) 0.047(3) Uani 1 1 d . . . . .
H2SA H 0.0069 0.0388 0.0787 0.070 Uiso 1 1 calc GR . . . .
H2SB H -0.0027 0.2586 0.0630 0.070 Uiso 1 1 calc GR . . . .
H2SC H -0.0915 0.1701 0.1441 0.070 Uiso 1 1 calc GR . . . .
C1S1 C 0.274(2) 0.2542(15) 0.2338(8) 0.043(3) Uani 1 1 d . . . . .
H1SA H 0.3813 0.1714 0.2493 0.051 Uiso 1 1 calc R . . . .
H1SB H 0.3546 0.3905 0.2512 0.051 Uiso 1 1 calc R . . . .
C3S1 C 0.426(2) 0.277(2) 0.1044(10) 0.053(4) Uani 1 1 d . . . . .
H3SA H 0.5641 0.3320 0.1426 0.079 Uiso 1 1 calc GR . . . .
H3SB H 0.3981 0.3709 0.0647 0.079 Uiso 1 1 calc GR . . . .
H3SC H 0.4404 0.1562 0.0735 0.079 Uiso 1 1 calc GR . . . .
C1 C 0.1349(17) 0.7380(14) 0.3965(8) 0.030(3) Uani 1 1 d . . . . .
C8 C 0.6064(19) 0.8980(13) 0.3661(8) 0.032(3) 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 Sr1 4.382(2) 2_566 ?
Sr1 O2 2.480(7) 1_545 ?
Sr1 O2 2.777(7) 2_566 ?
Sr1 O3 2.605(7) 1_445 ?
Sr1 O4 2.611(8) 2_666 ?
Sr1 O1S1 2.637(9) . ?
Sr1 O1 2.752(8) 2_566 ?
Sr1 O1 2.501(7) . ?
Sr1 O1W 2.550(8) . ?
Sr1 H1WA 2.9593 . ?
Sr1 H1WB 2.9606 . ?
F3 C5 1.353(13) . ?
F4 C6 1.344(12) . ?
F2 C4 1.358(13) . ?
F1 C3 1.357(12) . ?
O2 Sr1 2.480(7) 1_565 ?
O2 Sr1 2.777(7) 2_566 ?
O2 C1 1.274(12) . ?
O3 Sr1 2.605(7) 1_665 ?
O3 C8 1.268(11) . ?
O4 Sr1 2.611(8) 2_666 ?
O4 C8 1.245(13) . ?
O1S1 C1S1 1.270(14) . ?
O1 Sr1 2.752(8) 2_566 ?
O1 C1 1.249(12) . ?
O1W H1WA 0.8748 . ?
O1W H1WB 0.8750 . ?
N1S1 C2S1 1.433(16) . ?
N1S1 C1S1 1.305(16) . ?
N1S1 C3S1 1.439(15) . ?
C5 C6 1.376(17) . ?
C5 C4 1.394(15) . ?
C2 C7 1.428(15) . ?
C2 C3 1.379(16) . ?
C2 C1 1.497(16) . ?
C7 C6 1.357(16) . ?
C7 C8 1.541(17) . ?
C3 C4 1.379(16) . ?
C2S1 H2SA 0.9800 . ?
C2S1 H2SB 0.9800 . ?
C2S1 H2SC 0.9800 . ?
C1S1 H1SA 0.9900 . ?
C1S1 H1SB 0.9900 . ?
C3S1 H3SA 0.9800 . ?
C3S1 H3SB 0.9800 . ?
C3S1 H3SC 0.9800 . ?
C1 Sr1 3.113(11) 2_566 ?

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
Sr1 Sr1 H1WA 119.3 2_566 . ?
Sr1 Sr1 H1WB 96.0 2_566 . ?
O2 Sr1 Sr1 76.41(14) 2_566 2_566 ?
O2 Sr1 Sr1 154.64(18) 1_545 2_566 ?
O2 Sr1 O2 78.9(2) 1_545 2_566 ?
O2 Sr1 O3 81.8(2) 1_545 1_445 ?
O2 Sr1 O4 74.3(2) 1_545 2_666 ?
O2 Sr1 O1S1 86.1(3) 1_545 . ?
O2 Sr1 O1 169.3(3) 1_545 . ?
O2 Sr1 O1 123.1(2) 1_545 2_566 ?
O2 Sr1 O1W 93.2(2) 1_545 . ?
O2 Sr1 H1WA 78.5 1_545 . ?
O2 Sr1 H1WA 143.4 2_566 . ?
O2 Sr1 H1WB 128.3 2_566 . ?
O2 Sr1 H1WB 94.7 1_545 . ?
O3 Sr1 Sr1 95.66(16) 1_445 2_566 ?
O3 Sr1 O2 71.3(2) 1_445 2_566 ?
O3 Sr1 O4 137.0(2) 1_445 2_666 ?
O3 Sr1 O1S1 71.9(2) 1_445 . ?
O3 Sr1 O1 95.1(2) 1_445 2_566 ?
O3 Sr1 H1WA 132.5 1_445 . ?
O3 Sr1 H1WB 159.2 1_445 . ?
O4 Sr1 Sr1 91.48(17) 2_666 2_566 ?
O4 Sr1 O2 69.4(2) 2_666 2_566 ?
O4 Sr1 O1S1 139.2(3) 2_666 . ?
O4 Sr1 O1 70.3(2) 2_666 2_566 ?
O4 Sr1 H1WA 76.9 2_666 . ?
O4 Sr1 H1WB 59.7 2_666 . ?
O1S1 Sr1 Sr1 117.26(18) . 2_566 ?
O1S1 Sr1 O2 141.8(2) . 2_566 ?
O1S1 Sr1 O1 146.8(3) . 2_566 ?
O1S1 Sr1 H1WA 64.1 . . ?
O1S1 Sr1 H1WB 87.5 . . ?
O1 Sr1 Sr1 31.71(15) 2_566 2_566 ?
O1 Sr1 Sr1 35.34(17) . 2_566 ?
O1 Sr1 O2 47.49(19) 2_566 2_566 ?
O1 Sr1 O2 109.4(2) . 2_566 ?
O1 Sr1 O3 94.3(2) . 1_445 ?
O1 Sr1 O4 114.5(2) . 2_666 ?
O1 Sr1 O1S1 83.2(2) . . ?
O1 Sr1 O1 67.1(3) . 2_566 ?
O1 Sr1 O1W 83.9(2) . . ?
O1 Sr1 H1WA 97.2 . . ?
O1 Sr1 H1WA 131.7 2_566 . ?
O1 Sr1 H1WB 103.8 2_566 . ?
O1 Sr1 H1WB 85.4 . . ?
O1W Sr1 Sr1 103.20(17) . 2_566 ?
O1W Sr1 O2 143.8(3) . 2_566 ?
O1W Sr1 O3 143.1(3) . 1_445 ?
O1W Sr1 O4 74.4(3) . 2_666 ?
O1W Sr1 O1S1 71.3(3) . . ?
O1W Sr1 O1 117.4(2) . 2_566 ?
O1W Sr1 H1WA 16.2 . . ?
O1W Sr1 H1WB 16.2 . . ?
H1WA Sr1 H1WB 27.9 . . ?
Sr1 O2 Sr1 101.1(2) 1_565 2_566 ?
C1 O2 Sr1 92.9(6) . 2_566 ?
C1 O2 Sr1 150.1(7) . 1_565 ?
C8 O3 Sr1 129.0(8) . 1_665 ?
C8 O4 Sr1 141.2(7) . 2_666 ?
C1S1 O1S1 Sr1 137.2(9) . . ?
Sr1 O1 Sr1 112.9(3) . 2_566 ?
C1 O1 Sr1 94.6(6) . 2_566 ?
C1 O1 Sr1 144.4(7) . . ?
Sr1 O1W H1WA 109.5 . . ?
Sr1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 109.2 . . ?
C2S1 N1S1 C3S1 117.2(11) . . ?
C1S1 N1S1 C2S1 121.6(10) . . ?
C1S1 N1S1 C3S1 121.1(11) . . ?
F3 C5 C6 121.8(10) . . ?
F3 C5 C4 118.8(11) . . ?
C6 C5 C4 119.4(10) . . ?
C7 C2 C1 122.4(10) . . ?
C3 C2 C7 118.1(11) . . ?
C3 C2 C1 119.5(10) . . ?
C2 C7 C8 119.8(10) . . ?
C6 C7 C2 118.9(11) . . ?
C6 C7 C8 121.2(10) . . ?
F4 C6 C5 116.4(10) . . ?
F4 C6 C7 121.1(11) . . ?
C7 C6 C5 122.5(10) . . ?
F1 C3 C2 120.5(10) . . ?
F1 C3 C4 117.0(10) . . ?
C4 C3 C2 122.3(10) . . ?
F2 C4 C5 119.8(11) . . ?
F2 C4 C3 121.5(10) . . ?
C3 C4 C5 118.7(11) . . ?
N1S1 C2S1 H2SA 109.5 . . ?
N1S1 C2S1 H2SB 109.5 . . ?
N1S1 C2S1 H2SC 109.5 . . ?
H2SA C2S1 H2SB 109.5 . . ?
H2SA C2S1 H2SC 109.5 . . ?
H2SB C2S1 H2SC 109.5 . . ?
O1S1 C1S1 N1S1 126.3(13) . . ?
O1S1 C1S1 H1SA 105.7 . . ?
O1S1 C1S1 H1SB 105.7 . . ?
N1S1 C1S1 H1SA 105.7 . . ?
N1S1 C1S1 H1SB 105.7 . . ?
H1SA C1S1 H1SB 106.2 . . ?
N1S1 C3S1 H3SA 109.5 . . ?
N1S1 C3S1 H3SB 109.5 . . ?
N1S1 C3S1 H3SC 109.5 . . ?
H3SA C3S1 H3SB 109.5 . . ?
H3SA C3S1 H3SC 109.5 . . ?
H3SB C3S1 H3SC 109.5 . . ?
O2 C1 Sr1 63.0(5) . 2_566 ?
O2 C1 C2 115.9(9) . . ?
O1 C1 Sr1 61.8(6) . 2_566 ?
O1 C1 O2 123.9(10) . . ?
O1 C1 C2 120.0(9) . . ?
C2 C1 Sr1 165.6(8) . 2_566 ?
O3 C8 C7 115.9(10) . . ?
O4 C8 O3 127.4(11) . . ?
O4 C8 C7 116.6(8) . . ?

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
O1W H1WA O3 0.87 1.99 2.837(11) 163.9 1_545

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 Sr1 -118.4(12) 1_565 . . 2_566 ?
Sr1 O2 C1 O1 -129.2(12) 1_565 . . . ?
Sr1 O2 C1 O1 -10.8(11) 2_566 . . . ?
Sr1 O2 C1 C2 164.0(8) 2_566 . . . ?
Sr1 O2 C1 C2 45.6(17) 1_565 . . . ?
Sr1 O3 C8 O4 18.8(16) 1_665 . . . ?
Sr1 O3 C8 C7 -159.5(7) 1_665 . . . ?
Sr1 O4 C8 O3 5.7(19) 2_666 . . . ?
Sr1 O4 C8 C7 -176.1(7) 2_666 . . . ?
Sr1 O1S1 C1S1 N1S1 -176.9(8) . . . . ?
Sr1 O1 C1 Sr1 -141.7(12) . . . 2_566 ?
Sr1 O1 C1 O2 -130.7(10) . . . . ?
Sr1 O1 C1 O2 10.9(11) 2_566 . . . ?
Sr1 O1 C1 C2 54.7(17) . . . . ?
Sr1 O1 C1 C2 -163.7(9) 2_566 . . . ?
F3 C5 C6 F4 -1.2(15) . . . . ?
F3 C5 C6 C7 -179.6(9) . . . . ?
F3 C5 C4 F2 -1.0(15) . . . . ?
F3 C5 C4 C3 177.6(9) . . . . ?
F1 C3 C4 F2 -1.0(15) . . . . ?
F1 C3 C4 C5 -179.6(9) . . . . ?
C2 C7 C6 F4 -178.6(8) . . . . ?
C2 C7 C6 C5 -0.3(15) . . . . ?
C2 C7 C8 O3 -125.2(10) . . . . ?
C2 C7 C8 O4 56.4(13) . . . . ?
C2 C3 C4 F2 -177.0(9) . . . . ?
C2 C3 C4 C5 4.4(16) . . . . ?
C7 C2 C3 F1 -179.4(8) . . . . ?
C7 C2 C3 C4 -3.5(15) . . . . ?
C7 C2 C1 Sr1 142(2) . . . 2_566 ?
C7 C2 C1 O2 60.0(14) . . . . ?
C7 C2 C1 O1 -125.0(11) . . . . ?
C6 C5 C4 F2 178.3(9) . . . . ?
C6 C5 C4 C3 -3.1(16) . . . . ?
C6 C7 C8 O3 57.1(13) . . . . ?
C6 C7 C8 O4 -121.3(11) . . . . ?
C3 C2 C7 C6 1.4(14) . . . . ?
C3 C2 C7 C8 -176.4(9) . . . . ?
C3 C2 C1 Sr1 -36(3) . . . 2_566 ?
C3 C2 C1 O2 -117.4(11) . . . . ?
C3 C2 C1 O1 57.6(14) . . . . ?
C4 C5 C6 F4 179.6(9) . . . . ?
C4 C5 C6 C7 1.1(16) . . . . ?
C2S1 N1S1 C1S1 O1S1 -1.0(18) . . . . ?
C3S1 N1S1 C1S1 O1S1 -178.7(11) . . . . ?
C1 C2 C7 C6 -176.1(9) . . . . ?
C1 C2 C7 C8 6.2(14) . . . . ?
C1 C2 C3 F1 -1.9(14) . . . . ?
C1 C2 C3 C4 174.0(10) . . . . ?
C8 C7 C6 F4 -0.9(15) . . . . ?
C8 C7 C6 C5 177.4(9) . . . . ?

_olex2_date_sample_data_collection 22/12/2013
_olex2_submission_original_sample_id '2013lhb042, lhb3_024_01'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sr_altfbdc_2
_database_code_depnum_ccdc_archive 'CCDC 1046532'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H8 F16 O20 Sr3, 2(C5 H6 N)'
_chemical_formula_sum            'C42 H20 F16 N2 O20 Sr3'
_chemical_formula_weight         1439.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   32.076(3)
_cell_length_b                   6.1638(3)
_cell_length_c                   11.5618(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.569(7)
_cell_angle_gamma                90
_cell_volume                     2266.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.672
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14120
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.777
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
scan:
	Number of images: 109
	           Slice: -87.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 0.0000
	             XTD: 44.9220
	          2theta: -17.2093
scan:
	Number of images: 95
	           Slice: -22.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 54.0000
	             Phi: 120.0000
	             XTD: 44.9220
	          2theta: -17.2093
scan:
	Number of images: 86
	           Slice: -64.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 44.9220
	          2theta: -17.2093
scan:
	Number of images: 76
	           Slice: -52.0000 - 24.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 150.0000
	             XTD: 44.9220
	          2theta: -17.2093
scan:
	Number of images: 15
	           Slice: 3.0000 - 18.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -54.0000
	             Phi: -180.0000
	             XTD: 44.9220
	          2theta: -17.2093
scan:
	Number of images: 149
	           Slice: -92.0000 - 57.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -30.0000
	             XTD: 44.9220
	          2theta: -17.2093
scan:
	Number of images: 31
	           Slice: -98.0000 - -67.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -30.0000
	             XTD: 44.9220
	          2theta: -17.2093
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.143850
_diffrn_orient_matrix_UB_12      -0.054081
_diffrn_orient_matrix_UB_13      -0.059947
_diffrn_orient_matrix_UB_21      -0.028329
_diffrn_orient_matrix_UB_22      0.081699
_diffrn_orient_matrix_UB_23      -0.011815
_diffrn_orient_matrix_UB_31      0.010647
_diffrn_orient_matrix_UB_32      0.003677
_diffrn_orient_matrix_UB_33      -0.061927
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                4546
_reflns_number_total             5028
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.908
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.257
_refine_ls_abs_structure_details 
;
 Flack x determined using 1758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.047(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+73.7223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2190
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1Wa,H1Wb} of O1W, All N(H) groups
 At 1.5 times of:
  {H2Wa,H2Wb} of O2W
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Rotating group:
 O2W(H2Wa,H2Wb)
3.b Secondary CH2 refined with riding coordinates:
 O1W(H1Wa,H1Wb)
3.c Aromatic/amide H refined with riding coordinates:
 N101(H101), C101(H10a), C102(H102), C103(H103), C104(H104), C105(H105)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.5000 0.6613(3) 0.0000 0.0226(5) Uani 1 2 d S TU P . .
Sr2 Sr 0.52714(5) 1.3373(2) -0.28360(11) 0.0219(3) Uani 1 1 d . U . . .
F1 F 0.6521(3) 1.2979(17) 0.4661(8) 0.033(2) Uani 1 1 d . U . . .
F2 F 0.7075(3) 1.0198(19) 0.3947(9) 0.035(2) Uani 1 1 d . U . . .
F3 F 0.6795(3) 0.658(2) 0.2727(9) 0.036(2) Uani 1 1 d . U . . .
F4 F 0.5984(3) 0.5910(17) 0.2150(9) 0.032(2) Uani 1 1 d . U . . .
F11 F 0.6369(4) 1.2208(17) 0.0818(9) 0.036(2) Uani 1 1 d . U . . .
F12 F 0.7173(4) 1.0830(19) 0.1406(9) 0.040(2) Uani 1 1 d . U . . .
F13 F 0.7410(3) 0.6919(19) 0.0649(9) 0.039(2) Uani 1 1 d . U . . .
F14 F 0.6863(3) 0.4376(18) -0.0669(9) 0.034(2) Uani 1 1 d . U . . .
O1 O 0.5674(4) 1.1907(19) 0.5581(9) 0.024(2) Uani 1 1 d . U . . .
O1W O 0.5257(3) 0.3190(19) 0.1232(9) 0.0218(19) Uani 1 1 d . U . . .
H1WA H 0.5536 0.3319 0.1565 0.026 Uiso 1 1 calc R . . . .
H1WB H 0.5223 0.1923 0.0793 0.026 Uiso 1 1 calc R . . . .
O2 O 0.5481(4) 1.3883(17) 0.3969(9) 0.028(3) Uani 1 1 d . U . . .
O2W O 0.5483(3) 1.6736(17) -0.4032(8) 0.020(2) Uani 1 1 d . U . . .
H2WA H 0.5306 1.7936 -0.3977 0.030 Uiso 1 1 d GR . . . .
H2WB H 0.5471 1.6425 -0.4832 0.030 Uiso 1 1 d GR . . . .
O3 O 0.5186(4) 0.7181(18) 0.2222(9) 0.026(2) Uani 1 1 d . U . . .
O4 O 0.5109(4) 0.9633(19) 0.3544(10) 0.028(2) Uani 1 1 d . U . . .
O11 O 0.5669(4) 1.039(2) -0.1680(10) 0.028(2) Uani 1 1 d . U . . .
O12 O 0.5502(4) 0.9861(18) 0.0163(8) 0.0211(19) Uani 1 1 d . U . . .
O13 O 0.6083(4) 0.4504(19) -0.2164(10) 0.028(2) Uani 1 1 d . U . . .
O14 O 0.5632(4) 0.5403(19) -0.0940(10) 0.026(2) Uani 1 1 d . U . . .
C1 C 0.5661(5) 1.232(3) 0.4520(13) 0.023(3) Uani 1 1 d . U . . .
C2 C 0.5943(6) 1.082(3) 0.3869(13) 0.023(2) Uani 1 1 d . U . . .
C3 C 0.6367(6) 1.120(3) 0.4063(13) 0.026(3) Uani 1 1 d . U . . .
C4 C 0.6662(6) 0.980(3) 0.3685(15) 0.031(3) Uani 1 1 d . U . . .
C5 C 0.6520(6) 0.799(3) 0.3091(14) 0.029(3) Uani 1 1 d . U . . .
C6 C 0.6100(6) 0.765(3) 0.2815(16) 0.031(3) Uani 1 1 d . U . . .
C7 C 0.5792(5) 0.900(2) 0.3199(13) 0.024(2) Uani 1 1 d . U . . .
C8 C 0.5320(5) 0.852(3) 0.2958(11) 0.023(2) Uani 1 1 d . U . . .
C11 C 0.5744(5) 0.976(2) -0.0629(13) 0.022(2) Uani 1 1 d . U . . .
C12 C 0.6189(5) 0.896(3) -0.0235(13) 0.024(2) Uani 1 1 d . U . . .
C13 C 0.6482(6) 1.027(3) 0.0416(14) 0.028(3) Uani 1 1 d . U . . .
C14 C 0.6899(6) 0.963(3) 0.0733(14) 0.027(2) Uani 1 1 d . U . . .
C15 C 0.7016(6) 0.763(3) 0.0305(14) 0.029(3) Uani 1 1 d . U . . .
C16 C 0.6726(6) 0.630(3) -0.0349(15) 0.030(3) Uani 1 1 d . U . . .
C17 C 0.6302(5) 0.696(3) -0.0630(12) 0.023(2) Uani 1 1 d . U . . .
C18 C 0.5985(5) 0.552(3) -0.1307(13) 0.023(3) Uani 1 1 d . U . . .
N101 N 0.6299(5) 0.860(3) -0.3411(11) 0.031(3) Uani 1 1 d . U . . .
H101 H 0.6022 0.8580 -0.3508 0.037 Uiso 1 1 calc R . . . .
C101 C 0.6497(6) 1.031(3) -0.2920(15) 0.032(3) Uani 1 1 d . U . . .
H10A H 0.6342 1.1513 -0.2684 0.039 Uiso 1 1 calc R . . . .
C102 C 0.6931(6) 1.035(3) -0.2754(14) 0.033(3) Uani 1 1 d . U . . .
H102 H 0.7077 1.1550 -0.2378 0.040 Uiso 1 1 calc R . . . .
C103 C 0.7148(6) 0.868(3) -0.3122(16) 0.039(3) Uani 1 1 d . U . . .
H103 H 0.7447 0.8704 -0.3018 0.047 Uiso 1 1 calc R . . . .
C104 C 0.6930(6) 0.690(4) -0.3662(16) 0.039(4) Uani 1 1 d . U . . .
H104 H 0.7076 0.5713 -0.3949 0.047 Uiso 1 1 calc R . . . .
C105 C 0.6506(6) 0.692(3) -0.3758(14) 0.031(3) Uani 1 1 d . U . . .
H105 H 0.6353 0.5701 -0.4085 0.037 Uiso 1 1 calc 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 Sr2 4.0310(16) 2_645 ?
Sr1 Sr2 4.0310(16) 1_545 ?
Sr1 O1W 2.618(12) 2_655 ?
Sr1 O1W 2.618(12) . ?
Sr1 O3 2.583(11) . ?
Sr1 O3 2.583(11) 2_655 ?
Sr1 O12 2.560(11) 2_655 ?
Sr1 O12 2.560(11) . ?
Sr1 O14 2.535(11) . ?
Sr1 O14 2.535(11) 2_655 ?
Sr2 Sr1 4.0310(16) 1_565 ?
Sr2 O1 2.541(10) 1_554 ?
Sr2 O1W 2.675(10) 2_665 ?
Sr2 O2 2.609(13) 2_655 ?
Sr2 O2W 2.630(10) . ?
Sr2 O3 2.905(12) 2_665 ?
Sr2 O4 2.685(13) 2_655 ?
Sr2 O11 2.520(12) . ?
Sr2 O13 2.708(13) 1_565 ?
Sr2 O14 2.653(12) 1_565 ?
Sr2 C1 3.408(17) 2_655 ?
Sr2 C18 3.009(16) 1_565 ?
F1 C3 1.35(2) . ?
F2 C4 1.34(2) . ?
F3 C5 1.349(19) . ?
F4 C6 1.34(2) . ?
F11 C13 1.35(2) . ?
F12 C14 1.32(2) . ?
F13 C15 1.35(2) . ?
F14 C16 1.34(2) . ?
O1 Sr2 2.541(10) 1_556 ?
O1 C1 1.248(18) . ?
O1W Sr2 2.675(10) 2_645 ?
O1W H1WA 0.9300 . ?
O1W H1WB 0.9300 . ?
O2 Sr2 2.608(13) 2_655 ?
O2 C1 1.252(19) . ?
O2W H2WA 0.9411 . ?
O2W H2WB 0.9406 . ?
O3 Sr2 2.905(12) 2_645 ?
O3 C8 1.224(19) . ?
O4 Sr2 2.685(13) 2_655 ?
O4 C8 1.226(19) . ?
O11 C11 1.268(19) . ?
O12 C11 1.279(18) . ?
O13 Sr2 2.709(13) 1_545 ?
O13 C18 1.247(19) . ?
O14 Sr2 2.653(12) 1_545 ?
O14 C18 1.264(19) . ?
C1 Sr2 3.408(17) 2_655 ?
C1 C2 1.56(2) . ?
C2 C3 1.37(2) . ?
C2 C7 1.41(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.36(3) . ?
C5 C6 1.36(3) . ?
C6 C7 1.40(2) . ?
C7 C8 1.53(2) . ?
C11 C12 1.52(2) . ?
C12 C13 1.38(2) . ?
C12 C17 1.38(2) . ?
C13 C14 1.40(3) . ?
C14 C15 1.39(3) . ?
C15 C16 1.39(2) . ?
C16 C17 1.41(2) . ?
C17 C18 1.49(2) . ?
C18 Sr2 3.009(16) 1_545 ?
N101 H101 0.8800 . ?
N101 C101 1.32(2) . ?
N101 C105 1.32(2) . ?
C101 H10A 0.9500 . ?
C101 C102 1.38(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.34(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.40(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.35(3) . ?
C105 H105 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sr2 Sr1 Sr2 120.61(6) 1_545 2_645 ?
O1W Sr1 Sr2 87.5(2) . 1_545 ?
O1W Sr1 Sr2 87.5(2) 2_655 2_645 ?
O1W Sr1 Sr2 40.9(2) . 2_645 ?
O1W Sr1 Sr2 40.9(2) 2_655 1_545 ?
O1W Sr1 O1W 72.6(5) . 2_655 ?
O3 Sr1 Sr2 45.9(3) . 2_645 ?
O3 Sr1 Sr2 146.1(3) . 1_545 ?
O3 Sr1 Sr2 45.9(3) 2_655 1_545 ?
O3 Sr1 Sr2 146.1(3) 2_655 2_645 ?
O3 Sr1 O1W 63.5(3) 2_655 2_655 ?
O3 Sr1 O1W 131.7(3) 2_655 . ?
O3 Sr1 O1W 131.7(3) . 2_655 ?
O3 Sr1 O1W 63.5(3) . . ?
O3 Sr1 O3 164.4(5) . 2_655 ?
O12 Sr1 Sr2 121.9(2) 2_655 1_545 ?
O12 Sr1 Sr2 121.9(2) . 2_645 ?
O12 Sr1 Sr2 104.3(2) . 1_545 ?
O12 Sr1 Sr2 104.3(2) 2_655 2_645 ?
O12 Sr1 O1W 116.1(3) . . ?
O12 Sr1 O1W 145.1(3) . 2_655 ?
O12 Sr1 O1W 116.1(3) 2_655 2_655 ?
O12 Sr1 O1W 145.1(3) 2_655 . ?
O12 Sr1 O3 91.6(3) . 2_655 ?
O12 Sr1 O3 76.1(3) 2_655 2_655 ?
O12 Sr1 O3 91.6(3) 2_655 . ?
O12 Sr1 O3 76.1(3) . . ?
O12 Sr1 O12 77.2(5) . 2_655 ?
O14 Sr1 Sr2 118.3(3) . 2_645 ?
O14 Sr1 Sr2 118.3(3) 2_655 1_545 ?
O14 Sr1 Sr2 40.1(3) 2_655 2_645 ?
O14 Sr1 Sr2 40.1(3) . 1_545 ?
O14 Sr1 O1W 75.0(3) . 2_655 ?
O14 Sr1 O1W 77.5(3) . . ?
O14 Sr1 O1W 77.5(3) 2_655 2_655 ?
O14 Sr1 O1W 75.0(3) 2_655 . ?
O14 Sr1 O3 111.9(4) 2_655 2_655 ?
O14 Sr1 O3 72.9(4) 2_655 . ?
O14 Sr1 O3 111.9(4) . . ?
O14 Sr1 O3 72.9(4) . 2_655 ?
O14 Sr1 O12 74.4(4) . . ?
O14 Sr1 O12 74.4(4) 2_655 2_655 ?
O14 Sr1 O12 136.8(3) . 2_655 ?
O14 Sr1 O12 136.8(3) 2_655 . ?
O14 Sr1 O14 145.8(5) 2_655 . ?
O1 Sr2 Sr1 161.2(3) 1_554 1_565 ?
O1 Sr2 O1W 155.9(4) 1_554 2_665 ?
O1 Sr2 O2 101.9(4) 1_554 2_655 ?
O1 Sr2 O2W 73.2(3) 1_554 . ?
O1 Sr2 O3 141.7(3) 1_554 2_665 ?
O1 Sr2 O4 74.3(4) 1_554 2_655 ?
O1 Sr2 O13 74.8(4) 1_554 1_565 ?
O1 Sr2 O14 123.7(4) 1_554 1_565 ?
O1 Sr2 C1 90.7(4) 1_554 2_655 ?
O1 Sr2 C18 99.2(4) 1_554 1_565 ?
O1W Sr2 Sr1 39.9(2) 2_665 1_565 ?
O1W Sr2 O3 58.5(3) 2_665 2_665 ?
O1W Sr2 O4 82.6(4) 2_665 2_655 ?
O1W Sr2 O13 119.0(3) 2_665 1_565 ?
O1W Sr2 C1 78.4(3) 2_665 2_655 ?
O1W Sr2 C18 96.6(4) 2_665 1_565 ?
O2 Sr2 Sr1 93.7(2) 2_655 1_565 ?
O2 Sr2 O1W 74.0(3) 2_655 2_665 ?
O2 Sr2 O2W 85.8(3) 2_655 . ?
O2 Sr2 O3 64.0(3) 2_655 2_665 ?
O2 Sr2 O4 66.2(4) 2_655 2_655 ?
O2 Sr2 O13 154.7(3) 2_655 1_565 ?
O2 Sr2 O14 129.2(4) 2_655 1_565 ?
O2 Sr2 C1 18.6(4) 2_655 2_655 ?
O2 Sr2 C18 145.5(4) 2_655 1_565 ?
O2W Sr2 Sr1 97.8(2) . 1_565 ?
O2W Sr2 O1W 129.0(3) . 2_665 ?
O2W Sr2 O3 70.5(3) . 2_665 ?
O2W Sr2 O4 130.9(3) . 2_655 ?
O2W Sr2 O13 69.1(3) . 1_565 ?
O2W Sr2 O14 87.0(3) . 1_565 ?
O2W Sr2 C1 96.7(4) . 2_655 ?
O2W Sr2 C18 74.5(4) . 1_565 ?
O3 Sr2 Sr1 39.7(2) 2_665 1_565 ?
O3 Sr2 C1 82.0(4) 2_665 2_655 ?
O3 Sr2 C18 82.6(4) 2_665 1_565 ?
O4 Sr2 Sr1 122.3(3) 2_655 1_565 ?
O4 Sr2 O3 123.0(4) 2_655 2_665 ?
O4 Sr2 O13 133.6(4) 2_655 1_565 ?
O4 Sr2 C1 48.2(4) 2_655 2_655 ?
O4 Sr2 C18 146.8(4) 2_655 1_565 ?
O11 Sr2 Sr1 94.5(3) . 1_565 ?
O11 Sr2 O1 81.5(4) . 1_554 ?
O11 Sr2 O1W 85.7(4) . 2_665 ?
O11 Sr2 O2 136.4(4) . 2_655 ?
O11 Sr2 O2W 134.9(4) . . ?
O11 Sr2 O3 134.2(3) . 2_665 ?
O11 Sr2 O4 73.3(4) . 2_655 ?
O11 Sr2 O13 68.6(4) . 1_565 ?
O11 Sr2 O14 76.7(4) . 1_565 ?
O11 Sr2 C1 120.6(4) . 2_655 ?
O11 Sr2 C18 73.5(4) . 1_565 ?
O13 Sr2 Sr1 86.6(2) 1_565 1_565 ?
O13 Sr2 O3 102.7(3) 1_565 2_665 ?
O13 Sr2 C1 161.9(3) 1_565 2_655 ?
O13 Sr2 C18 24.5(4) 1_565 1_565 ?
O14 Sr2 Sr1 38.0(2) 1_565 1_565 ?
O14 Sr2 O1W 72.2(3) 1_565 2_665 ?
O14 Sr2 O3 66.2(3) 1_565 2_665 ?
O14 Sr2 O4 142.0(3) 1_565 2_655 ?
O14 Sr2 O13 49.0(3) 1_565 1_565 ?
O14 Sr2 C1 144.7(4) 1_565 2_655 ?
O14 Sr2 C18 24.8(4) 1_565 1_565 ?
C1 Sr2 Sr1 107.0(3) 2_655 1_565 ?
C18 Sr2 Sr1 62.2(3) 1_565 1_565 ?
C18 Sr2 C1 164.1(4) 1_565 2_655 ?
C1 O1 Sr2 132.8(10) . 1_556 ?
Sr1 O1W Sr2 99.2(3) . 2_645 ?
Sr1 O1W H1WA 111.9 . . ?
Sr1 O1W H1WB 111.9 . . ?
Sr2 O1W H1WA 111.9 2_645 . ?
Sr2 O1W H1WB 111.9 2_645 . ?
H1WA O1W H1WB 109.6 . . ?
C1 O2 Sr2 119.8(11) . 2_655 ?
Sr2 O2W H2WA 112.5 . . ?
Sr2 O2W H2WB 112.1 . . ?
H2WA O2W H2WB 106.2 . . ?
Sr1 O3 Sr2 94.3(4) . 2_645 ?
C8 O3 Sr1 142.9(10) . . ?
C8 O3 Sr2 121.2(10) . 2_645 ?
C8 O4 Sr2 124.9(11) . 2_655 ?
C11 O11 Sr2 138.6(11) . . ?
C11 O12 Sr1 110.2(9) . . ?
C18 O13 Sr2 91.4(10) . 1_545 ?
Sr1 O14 Sr2 101.9(4) . 1_545 ?
C18 O14 Sr1 158.5(11) . . ?
C18 O14 Sr2 93.5(9) . 1_545 ?
O1 C1 Sr2 121.0(11) . 2_655 ?
O1 C1 O2 127.8(15) . . ?
O1 C1 C2 114.0(14) . . ?
O2 C1 Sr2 41.6(8) . 2_655 ?
O2 C1 C2 117.9(13) . . ?
C2 C1 Sr2 111.1(10) . 2_655 ?
C3 C2 C1 116.7(14) . . ?
C3 C2 C7 119.1(15) . . ?
C7 C2 C1 123.9(15) . . ?
F1 C3 C2 120.6(15) . . ?
F1 C3 C4 116.5(16) . . ?
C2 C3 C4 122.9(16) . . ?
F2 C4 C3 120.5(16) . . ?
F2 C4 C5 121.3(16) . . ?
C5 C4 C3 118.1(17) . . ?
F3 C5 C4 119.9(16) . . ?
F3 C5 C6 119.9(16) . . ?
C4 C5 C6 120.2(16) . . ?
F4 C6 C5 116.5(15) . . ?
F4 C6 C7 120.1(17) . . ?
C5 C6 C7 123.4(17) . . ?
C2 C7 C8 120.7(14) . . ?
C6 C7 C2 116.0(16) . . ?
C6 C7 C8 123.2(15) . . ?
O3 C8 O4 126.4(16) . . ?
O3 C8 C7 120.3(13) . . ?
O4 C8 C7 113.4(14) . . ?
O11 C11 O12 128.0(15) . . ?
O11 C11 C12 116.0(13) . . ?
O12 C11 C12 115.8(13) . . ?
C13 C12 C11 121.1(15) . . ?
C17 C12 C11 117.8(14) . . ?
C17 C12 C13 120.9(16) . . ?
F11 C13 C12 120.7(16) . . ?
F11 C13 C14 117.0(15) . . ?
C12 C13 C14 122.3(17) . . ?
F12 C14 C13 122.2(17) . . ?
F12 C14 C15 120.9(17) . . ?
C15 C14 C13 116.9(16) . . ?
F13 C15 C14 118.0(15) . . ?
F13 C15 C16 120.2(16) . . ?
C16 C15 C14 121.4(17) . . ?
F14 C16 C15 117.1(16) . . ?
F14 C16 C17 122.1(15) . . ?
C15 C16 C17 120.9(17) . . ?
C12 C17 C16 117.7(16) . . ?
C12 C17 C18 121.1(15) . . ?
C16 C17 C18 121.3(15) . . ?
O13 C18 Sr2 64.2(9) . 1_545 ?
O13 C18 O14 124.7(16) . . ?
O13 C18 C17 119.4(14) . . ?
O14 C18 Sr2 61.7(8) . 1_545 ?
O14 C18 C17 115.9(13) . . ?
C17 C18 Sr2 169.6(11) . 1_545 ?
C101 N101 H101 119.2 . . ?
C101 N101 C105 121.5(17) . . ?
C105 N101 H101 119.2 . . ?
N101 C101 H10A 120.3 . . ?
N101 C101 C102 119.5(18) . . ?
C102 C101 H10A 120.3 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0(19) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.5(19) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 121.1 . . ?
C105 C104 C103 117.7(19) . . ?
C105 C104 H104 121.1 . . ?
N101 C105 C104 121.7(19) . . ?
N101 C105 H105 119.1 . . ?
C104 C105 H105 119.1 . . ?

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
O1W H1WB O12 0.93 1.77 2.571(15) 143.0 1_545
O2W H2WA O4 0.94 1.81 2.721(16) 160.8 2_665
N101 H101 O2W 0.88 2.09 2.861(18) 145.8 1_545

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 O3 C8 O4 99(2) . . . . ?
Sr1 O3 C8 C7 -79(2) . . . . ?
Sr1 O12 C11 O11 83.5(18) . . . . ?
Sr1 O12 C11 C12 -101.9(13) . . . . ?
Sr1 O14 C18 Sr2 -136(3) . . . 1_545 ?
Sr1 O14 C18 O13 -149(2) . . . . ?
Sr1 O14 C18 C17 32(4) . . . . ?
Sr2 O1 C1 Sr2 -37.9(18) 1_556 . . 2_655 ?
Sr2 O1 C1 O2 13(3) 1_556 . . . ?
Sr2 O1 C1 C2 -174.5(10) 1_556 . . . ?
Sr2 O2 C1 O1 -96.2(18) 2_655 . . . ?
Sr2 O2 C1 C2 91.0(16) 2_655 . . . ?
Sr2 O3 C8 O4 -62(2) 2_645 . . . ?
Sr2 O3 C8 C7 119.9(13) 2_645 . . . ?
Sr2 O4 C8 O3 -83(2) 2_655 . . . ?
Sr2 O4 C8 C7 94.8(14) 2_655 . . . ?
Sr2 O11 C11 O12 34(3) . . . . ?
Sr2 O11 C11 C12 -140.1(13) . . . . ?
Sr2 O13 C18 O14 12.4(17) 1_545 . . . ?
Sr2 O13 C18 C17 -169.0(13) 1_545 . . . ?
Sr2 O14 C18 O13 -12.7(17) 1_545 . . . ?
Sr2 O14 C18 C17 168.6(12) 1_545 . . . ?
Sr2 C1 C2 C3 144.3(11) 2_655 . . . ?
Sr2 C1 C2 C7 -42.2(16) 2_655 . . . ?
F1 C3 C4 F2 2(2) . . . . ?
F1 C3 C4 C5 179.4(14) . . . . ?
F2 C4 C5 F3 -2(2) . . . . ?
F2 C4 C5 C6 -178.6(16) . . . . ?
F3 C5 C6 F4 -2(2) . . . . ?
F3 C5 C6 C7 177.3(15) . . . . ?
F4 C6 C7 C2 -178.5(14) . . . . ?
F4 C6 C7 C8 4(2) . . . . ?
F11 C13 C14 F12 1(2) . . . . ?
F11 C13 C14 C15 -179.3(13) . . . . ?
F12 C14 C15 F13 3(2) . . . . ?
F12 C14 C15 C16 176.4(15) . . . . ?
F13 C15 C16 F14 -4(2) . . . . ?
F13 C15 C16 C17 174.5(14) . . . . ?
F14 C16 C17 C12 178.5(14) . . . . ?
F14 C16 C17 C18 0(2) . . . . ?
O1 C1 C2 C3 -74.9(19) . . . . ?
O1 C1 C2 C7 98.6(18) . . . . ?
O2 C1 C2 C3 98.9(18) . . . . ?
O2 C1 C2 C7 -88(2) . . . . ?
O11 C11 C12 C13 101.0(17) . . . . ?
O11 C11 C12 C17 -73.6(19) . . . . ?
O12 C11 C12 C13 -74.3(19) . . . . ?
O12 C11 C12 C17 111.1(15) . . . . ?
C1 C2 C3 F1 -9(2) . . . . ?
C1 C2 C3 C4 170.0(15) . . . . ?
C1 C2 C7 C6 -171.0(14) . . . . ?
C1 C2 C7 C8 7(2) . . . . ?
C2 C3 C4 F2 -176.7(15) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2 C7 C8 O3 167.4(15) . . . . ?
C2 C7 C8 O4 -11(2) . . . . ?
C3 C2 C7 C6 2(2) . . . . ?
C3 C2 C7 C8 -179.8(14) . . . . ?
C3 C4 C5 F3 -178.9(14) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C4 C5 C6 F4 175.1(15) . . . . ?
C4 C5 C6 C7 -6(3) . . . . ?
C5 C6 C7 C2 2(2) . . . . ?
C5 C6 C7 C8 -175.5(15) . . . . ?
C6 C7 C8 O3 -15(2) . . . . ?
C6 C7 C8 O4 166.8(16) . . . . ?
C7 C2 C3 F1 177.4(13) . . . . ?
C7 C2 C3 C4 -4(2) . . . . ?
C11 C12 C13 F11 7(2) . . . . ?
C11 C12 C13 C14 -176.3(14) . . . . ?
C11 C12 C17 C16 174.5(14) . . . . ?
C11 C12 C17 C18 -7(2) . . . . ?
C12 C13 C14 F12 -176.4(14) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C12 C17 C18 Sr2 32(6) . . . 1_545 ?
C12 C17 C18 O13 139.0(15) . . . . ?
C12 C17 C18 O14 -42(2) . . . . ?
C13 C12 C17 C16 0(2) . . . . ?
C13 C12 C17 C18 178.5(14) . . . . ?
C13 C14 C15 F13 -176.5(14) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C14 C15 C16 F14 -176.6(14) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C12 0(2) . . . . ?
C15 C16 C17 C18 -178.5(14) . . . . ?
C16 C17 C18 Sr2 -150(5) . . . 1_545 ?
C16 C17 C18 O13 -42(2) . . . . ?
C16 C17 C18 O14 136.4(16) . . . . ?
C17 C12 C13 F11 -178.8(13) . . . . ?
C17 C12 C13 C14 -2(2) . . . . ?
N101 C101 C102 C103 2(3) . . . . ?
C101 N101 C105 C104 -2(2) . . . . ?
C101 C102 C103 C104 -1(3) . . . . ?
C102 C103 C104 C105 -2(3) . . . . ?
C103 C104 C105 N101 3(3) . . . . ?
C105 N101 C101 C102 -1(2) . . . . ?

_olex2_date_sample_data_collection 05/07/2014
_olex2_date_sample_submission    05/07/2014
_olex2_submission_original_sample_id '2014lhb061, lhb4_070_05'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sr_fbdc_2
_database_code_depnum_ccdc_archive 'CCDC 1046533'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H2 F4 N O8 Sr, C5 H6 N'
_chemical_formula_sum            'C13 H8 F4 N2 O8 Sr'
_chemical_formula_weight         483.83
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   14.2686(10)
_cell_length_b                   16.7326(11)
_cell_length_c                   7.0181(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1675.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.309
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17674
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
scan:
	Number of images: 218
	           Slice: -87.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 44.8672
	          2theta: -17.0328
scan:
	Number of images: 190
	           Slice: -22.0000 - 73.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 54.0000
	             Phi: -60.0000
	             XTD: 44.8672
	          2theta: -17.0328
scan:
	Number of images: 172
	           Slice: -64.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 0.0000
	             XTD: 44.8672
	          2theta: -17.0328
scan:
	Number of images: 86
	           Slice: -16.0000 - 27.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 60.0000
	             XTD: 44.8672
	          2theta: -17.0328
scan:
	Number of images: 70
	           Slice: -27.0000 - 8.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 90.0000
	             XTD: 44.8672
	          2theta: -17.0328
scan:
	Number of images: 78
	           Slice: 4.0000 - 43.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 90.0000
	             XTD: 44.8672
	          2theta: -17.0328
scan:
	Number of images: 30
	           Slice: -41.0000 - -26.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 36.0000
	             Phi: -180.0000
	             XTD: 44.8672
	          2theta: -17.0328
scan:
	Number of images: 200
	           Slice: -27.0000 - 73.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 30.0000
	             XTD: 44.8672
	          2theta: -17.0328
scan:
	Number of images: 62
	           Slice: -66.0000 - -35.0000
	     Image width: 0.5000
	        Exp time: 40.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -90.0000
	             XTD: 44.8672
	          2theta: -17.0328
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.129455
_diffrn_orient_matrix_UB_12      -0.054461
_diffrn_orient_matrix_UB_13      -0.024053
_diffrn_orient_matrix_UB_21      -0.003826
_diffrn_orient_matrix_UB_22      -0.035681
_diffrn_orient_matrix_UB_23      0.060199
_diffrn_orient_matrix_UB_31      -0.024757
_diffrn_orient_matrix_UB_32      -0.046088
_diffrn_orient_matrix_UB_33      -0.028891
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3662
_reflns_number_total             3743
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 1612 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+0.0518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54532 0.45468
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 N101(H101), C101(H10A), C102(H102), C103(H103), C104(H104), C105(H105)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.42725(2) 0.53210(2) -0.03314(10) 0.01617(14) Uani 1 1 d . . . . .
F1 F 0.48053(18) 0.74490(15) 0.6169(4) 0.0261(5) Uani 1 1 d . . . . .
F2 F 0.37575(19) 0.87751(14) 0.6121(4) 0.0279(5) Uani 1 1 d . . . . .
F4 F 0.12703(18) 0.73259(16) 0.3323(4) 0.0302(6) Uani 1 1 d . . . . .
F5 F 0.23331(19) 0.60104(15) 0.3284(4) 0.0287(6) Uani 1 1 d . . . . .
O1 O 0.4400(2) 0.5653(2) 0.3119(5) 0.0226(7) Uani 1 1 d . . . . .
O1W O 0.56871(18) 0.6271(2) -0.0289(8) 0.0271(6) Uani 1 1 d . . . . .
H1WA H 0.6040 0.6284 -0.1263 0.041 Uiso 1 1 d G . . . .
H1WB H 0.6018 0.6209 0.0706 0.041 Uiso 1 1 d G . . . .
O2 O 0.4483(3) 0.5682(2) 0.6257(5) 0.0238(7) Uani 1 1 d . . . . .
O3 O 0.1719(3) 0.9165(2) 0.6315(5) 0.0286(8) Uani 1 1 d . . . . .
O4 O 0.1605(2) 0.90913(19) 0.3164(5) 0.0261(7) Uani 1 1 d . . . . .
O11 O 0.2118(2) 0.7140(2) -0.0914(6) 0.0398(9) Uani 1 1 d . . . . .
O12 O 0.2499(2) 0.58832(19) -0.1235(5) 0.0319(7) Uani 1 1 d . . . . .
O13 O 0.3521(2) 0.67343(16) -0.0252(6) 0.0265(6) Uani 1 1 d . . . . .
N11 N 0.2686(3) 0.6591(2) -0.0816(5) 0.0265(8) Uani 1 1 d . . . . .
C1 C 0.4200(2) 0.5943(2) 0.4690(12) 0.0190(7) Uani 1 1 d . . . . .
C2 C 0.3598(3) 0.6691(2) 0.4722(7) 0.0205(7) Uani 1 1 d . . . . .
C3 C 0.3925(3) 0.7404(2) 0.5460(6) 0.0213(7) Uani 1 1 d . . . . .
C4 C 0.3383(3) 0.8089(2) 0.5458(6) 0.0209(7) Uani 1 1 d . . . . .
C5 C 0.2474(3) 0.8089(2) 0.4757(8) 0.0213(7) Uani 1 1 d . . . . .
C6 C 0.1877(3) 0.8842(2) 0.4756(8) 0.0215(7) Uani 1 1 d . . . . .
C7 C 0.2144(3) 0.7370(2) 0.4013(6) 0.0223(8) Uani 1 1 d . . . . .
C8 C 0.2696(3) 0.6687(2) 0.4006(6) 0.0220(8) Uani 1 1 d . . . . .
N101 N 0.0912(4) 0.3251(3) 0.5237(7) 0.0354(9) Uani 1 1 d . . . . .
H101 H 0.1084 0.2754 0.5026 0.042 Uiso 1 1 calc R . . . .
C101 C 0.1566(4) 0.3786(3) 0.5602(7) 0.0352(10) Uani 1 1 d . . . . .
H10A H 0.2204 0.3627 0.5642 0.042 Uiso 1 1 calc R . . . .
C102 C 0.1334(5) 0.4562(3) 0.5922(10) 0.0392(13) Uani 1 1 d . . . . .
H102 H 0.1806 0.4944 0.6207 0.047 Uiso 1 1 calc R . . . .
C103 C 0.0401(5) 0.4789(4) 0.5829(10) 0.0423(13) Uani 1 1 d . . . . .
H103 H 0.0226 0.5330 0.6035 0.051 Uiso 1 1 calc R . . . .
C104 C -0.0271(4) 0.4217(5) 0.5432(9) 0.0497(15) Uani 1 1 d . . . . .
H104 H -0.0914 0.4361 0.5337 0.060 Uiso 1 1 calc R . . . .
C105 C 0.0007(4) 0.3428(4) 0.5173(8) 0.0432(14) Uani 1 1 d . . . . .
H105 H -0.0445 0.3022 0.4954 0.052 Uiso 1 1 calc 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 O1 2.491(4) . ?
Sr1 O1 2.726(3) 2_664 ?
Sr1 O1W 2.569(3) . ?
Sr1 O2 2.686(4) 2_664 ?
Sr1 O2 2.488(4) 1_554 ?
Sr1 O3 2.661(3) 3_544 ?
Sr1 O4 2.630(3) 3_544 ?
Sr1 O12 2.773(4) . ?
Sr1 O13 2.597(3) . ?
Sr1 N11 3.123(4) . ?
Sr1 C1 3.037(3) 2_664 ?
Sr1 C6 2.969(3) 3_544 ?
F1 C3 1.353(5) . ?
F2 C4 1.349(4) . ?
F4 C7 1.340(5) . ?
F5 C8 1.344(5) . ?
O1 Sr1 2.726(3) 2_665 ?
O1 C1 1.237(9) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8497 . ?
O2 Sr1 2.488(4) 1_556 ?
O2 Sr1 2.686(4) 2_665 ?
O2 C1 1.250(9) . ?
O3 Sr1 2.661(3) 3 ?
O3 C6 1.241(6) . ?
O4 Sr1 2.630(3) 3 ?
O4 C6 1.255(6) . ?
O11 N11 1.227(5) . ?
O12 N11 1.248(5) . ?
O13 N11 1.279(5) . ?
C1 Sr1 3.037(3) 2_665 ?
C1 C2 1.518(5) . ?
C2 C3 1.381(5) . ?
C2 C8 1.382(6) . ?
C3 C4 1.383(5) . ?
C4 C5 1.387(6) . ?
C5 C6 1.520(5) . ?
C5 C7 1.394(5) . ?
C6 Sr1 2.969(3) 3 ?
C7 C8 1.387(6) . ?
N101 H101 0.8800 . ?
N101 C101 1.318(7) . ?
N101 C105 1.326(8) . ?
C101 H10A 0.9500 . ?
C101 C102 1.359(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.386(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.384(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.390(9) . ?
C105 H105 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 O1 118.08(9) . 2_664 ?
O1 Sr1 O1W 78.08(14) . . ?
O1 Sr1 O2 71.82(10) . 2_664 ?
O1 Sr1 O3 77.22(11) . 3_544 ?
O1 Sr1 O4 126.85(11) . 3_544 ?
O1 Sr1 O12 102.30(11) . . ?
O1 Sr1 O12 138.24(11) 2_664 . ?
O1 Sr1 O13 78.81(12) . . ?
O1 Sr1 N11 90.39(10) . . ?
O1 Sr1 N11 150.13(11) 2_664 . ?
O1 Sr1 C1 24.02(18) 2_664 2_664 ?
O1 Sr1 C1 95.65(17) . 2_664 ?
O1 Sr1 C6 83.90(11) 2_664 3_544 ?
O1 Sr1 C6 101.89(13) . 3_544 ?
O1W Sr1 O1 80.13(11) . 2_664 ?
O1W Sr1 O2 82.10(11) . 2_664 ?
O1W Sr1 O3 149.60(14) . 3_544 ?
O1W Sr1 O4 149.61(13) . 3_544 ?
O1W Sr1 O12 120.64(10) . . ?
O1W Sr1 O13 76.15(10) . . ?
O1W Sr1 N11 98.62(10) . . ?
O1W Sr1 C1 82.35(9) . 2_664 ?
O1W Sr1 C6 161.66(11) . 3_544 ?
O2 Sr1 O1 48.10(8) 2_664 2_664 ?
O2 Sr1 O1 150.75(10) 1_554 . ?
O2 Sr1 O1 71.19(11) 1_554 2_664 ?
O2 Sr1 O1W 76.47(15) 1_554 . ?
O2 Sr1 O2 118.14(9) 1_554 2_664 ?
O2 Sr1 O3 131.21(12) 1_554 3_544 ?
O2 Sr1 O4 82.02(12) 1_554 3_544 ?
O2 Sr1 O12 155.54(11) 2_664 . ?
O2 Sr1 O12 78.90(12) 1_554 . ?
O2 Sr1 O13 81.31(12) 1_554 . ?
O2 Sr1 N11 161.74(10) 2_664 . ?
O2 Sr1 N11 79.46(11) 1_554 . ?
O2 Sr1 C1 95.02(17) 1_554 2_664 ?
O2 Sr1 C1 24.25(18) 2_664 2_664 ?
O2 Sr1 C6 106.81(14) 1_554 3_544 ?
O2 Sr1 C6 80.54(11) 2_664 3_544 ?
O3 Sr1 O1 96.22(11) 3_544 2_664 ?
O3 Sr1 O2 73.57(12) 3_544 2_664 ?
O3 Sr1 O12 81.98(11) 3_544 . ?
O3 Sr1 N11 98.99(11) 3_544 . ?
O3 Sr1 C1 82.74(12) 3_544 2_664 ?
O3 Sr1 C6 24.69(13) 3_544 3_544 ?
O4 Sr1 O1 72.70(10) 3_544 2_664 ?
O4 Sr1 O2 89.56(12) 3_544 2_664 ?
O4 Sr1 O3 49.64(9) 3_544 3_544 ?
O4 Sr1 O12 74.89(10) 3_544 . ?
O4 Sr1 N11 98.25(11) 3_544 . ?
O4 Sr1 C1 78.39(12) 3_544 2_664 ?
O4 Sr1 C6 24.96(12) 3_544 3_544 ?
O12 Sr1 N11 23.49(10) . . ?
O12 Sr1 C1 153.16(12) . 2_664 ?
O12 Sr1 C6 77.50(10) . 3_544 ?
O13 Sr1 O1 147.14(11) . 2_664 ?
O13 Sr1 O2 146.42(11) . 2_664 ?
O13 Sr1 O3 115.67(11) . 3_544 ?
O13 Sr1 O4 121.65(11) . 3_544 ?
O13 Sr1 O12 47.11(9) . . ?
O13 Sr1 N11 23.62(10) . . ?
O13 Sr1 C1 158.46(10) . 2_664 ?
O13 Sr1 C6 122.05(10) . 3_544 ?
C1 Sr1 N11 173.95(17) 2_664 . ?
C6 Sr1 N11 99.72(10) 3_544 . ?
C6 Sr1 C1 79.40(9) 3_544 2_664 ?
Sr1 O1 Sr1 107.75(12) . 2_665 ?
C1 O1 Sr1 92.2(3) . 2_665 ?
C1 O1 Sr1 159.5(3) . . ?
Sr1 O1W H1WA 118.2 . . ?
Sr1 O1W H1WB 111.8 . . ?
H1WA O1W H1WB 109.6 . . ?
Sr1 O2 Sr1 109.10(12) 1_556 2_665 ?
C1 O2 Sr1 93.8(3) . 2_665 ?
C1 O2 Sr1 153.2(3) . 1_556 ?
C6 O3 Sr1 91.7(2) . 3 ?
C6 O4 Sr1 92.9(2) . 3 ?
N11 O12 Sr1 94.2(3) . . ?
N11 O13 Sr1 101.9(2) . . ?
O11 N11 Sr1 173.8(3) . . ?
O11 N11 O12 123.8(4) . . ?
O11 N11 O13 119.5(4) . . ?
O12 N11 Sr1 62.3(2) . . ?
O12 N11 O13 116.8(4) . . ?
O13 N11 Sr1 54.45(18) . . ?
O1 C1 Sr1 63.8(2) . 2_665 ?
O1 C1 O2 125.0(3) . . ?
O1 C1 C2 117.8(6) . . ?
O2 C1 Sr1 62.0(2) . 2_665 ?
O2 C1 C2 117.2(6) . . ?
C2 C1 Sr1 168.6(2) . 2_665 ?
C3 C2 C1 121.8(4) . . ?
C3 C2 C8 117.0(3) . . ?
C8 C2 C1 121.2(4) . . ?
F1 C3 C2 120.0(3) . . ?
F1 C3 C4 118.2(3) . . ?
C2 C3 C4 121.8(4) . . ?
F2 C4 C3 118.9(4) . . ?
F2 C4 C5 119.5(3) . . ?
C3 C4 C5 121.6(3) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 C7 116.6(3) . . ?
C7 C5 C6 121.8(3) . . ?
O3 C6 Sr1 63.6(2) . 3 ?
O3 C6 O4 125.8(3) . . ?
O3 C6 C5 117.5(4) . . ?
O4 C6 Sr1 62.2(2) . 3 ?
O4 C6 C5 116.7(4) . . ?
C5 C6 Sr1 178.7(3) . 3 ?
F4 C7 C5 119.8(3) . . ?
F4 C7 C8 118.8(4) . . ?
C8 C7 C5 121.4(4) . . ?
F5 C8 C2 120.0(3) . . ?
F5 C8 C7 118.5(4) . . ?
C2 C8 C7 121.6(4) . . ?
C101 N101 H101 118.5 . . ?
C101 N101 C105 123.0(5) . . ?
C105 N101 H101 118.5 . . ?
N101 C101 H10A 119.7 . . ?
N101 C101 C102 120.6(5) . . ?
C102 C101 H10A 119.7 . . ?
C101 C102 H102 120.4 . . ?
C101 C102 C103 119.2(5) . . ?
C103 C102 H102 120.4 . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.1(5) . . ?
C104 C103 H103 120.4 . . ?
C103 C104 H104 120.5 . . ?
C103 C104 C105 119.0(6) . . ?
C105 C104 H104 120.5 . . ?
N101 C105 C104 119.1(5) . . ?
N101 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?

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
O1W H1WA O3 0.85 2.10 2.896(6) 156.5 4_564
O1W H1WB O4 0.85 1.98 2.820(6) 168.9 4_565
N101 H101 O13 0.88 1.81 2.686(5) 176.1 3_545

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 O1 C1 Sr1 167.1(9) . . . 2_665 ?
Sr1 O1 C1 O2 -10.1(4) 2_665 . . . ?
Sr1 O1 C1 O2 157.0(8) . . . . ?
Sr1 O1 C1 C2 167.3(3) 2_665 . . . ?
Sr1 O1 C1 C2 -25.6(11) . . . . ?
Sr1 O2 C1 Sr1 -149.2(7) 1_556 . . 2_665 ?
Sr1 O2 C1 O1 10.3(4) 2_665 . . . ?
Sr1 O2 C1 O1 -138.9(6) 1_556 . . . ?
Sr1 O2 C1 C2 -167.1(3) 2_665 . . . ?
Sr1 O2 C1 C2 43.7(8) 1_556 . . . ?
Sr1 O3 C6 O4 1.0(4) 3 . . . ?
Sr1 O3 C6 C5 179.2(3) 3 . . . ?
Sr1 O4 C6 O3 -1.0(5) 3 . . . ?
Sr1 O4 C6 C5 -179.3(3) 3 . . . ?
Sr1 O12 N11 O11 -178.7(4) . . . . ?
Sr1 O12 N11 O13 1.1(4) . . . . ?
Sr1 O13 N11 O11 178.6(3) . . . . ?
Sr1 O13 N11 O12 -1.2(4) . . . . ?
Sr1 C1 C2 C3 -23(3) 2_665 . . . ?
Sr1 C1 C2 C8 157(2) 2_665 . . . ?
F1 C3 C4 F2 1.4(6) . . . . ?
F1 C3 C4 C5 -179.9(4) . . . . ?
F2 C4 C5 C6 -1.4(7) . . . . ?
F2 C4 C5 C7 177.1(4) . . . . ?
F4 C7 C8 F5 0.8(6) . . . . ?
F4 C7 C8 C2 -179.1(4) . . . . ?
O1 C1 C2 C3 -117.6(5) . . . . ?
O1 C1 C2 C8 62.2(6) . . . . ?
O2 C1 C2 C3 59.9(6) . . . . ?
O2 C1 C2 C8 -120.2(5) . . . . ?
C1 C2 C3 F1 0.4(8) . . . . ?
C1 C2 C3 C4 178.8(5) . . . . ?
C1 C2 C8 F5 0.8(7) . . . . ?
C1 C2 C8 C7 -179.4(5) . . . . ?
C2 C3 C4 F2 -177.0(4) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C3 C2 C8 F5 -179.4(4) . . . . ?
C3 C2 C8 C7 0.5(7) . . . . ?
C3 C4 C5 C6 179.9(4) . . . . ?
C3 C4 C5 C7 -1.5(7) . . . . ?
C4 C5 C6 O3 -59.3(6) . . . . ?
C4 C5 C6 O4 119.1(5) . . . . ?
C4 C5 C7 F4 179.5(4) . . . . ?
C4 C5 C7 C8 1.0(7) . . . . ?
C5 C7 C8 F5 179.4(4) . . . . ?
C5 C7 C8 C2 -0.5(7) . . . . ?
C6 C5 C7 F4 -1.9(7) . . . . ?
C6 C5 C7 C8 179.5(4) . . . . ?
C7 C5 C6 O3 122.2(5) . . . . ?
C7 C5 C6 O4 -59.4(6) . . . . ?
C8 C2 C3 F1 -179.5(4) . . . . ?
C8 C2 C3 C4 -1.1(7) . . . . ?
N101 C101 C102 C103 -1.1(9) . . . . ?
C101 N101 C105 C104 2.4(9) . . . . ?
C101 C102 C103 C104 0.7(9) . . . . ?
C102 C103 C104 C105 1.2(9) . . . . ?
C103 C104 C105 N101 -2.7(9) . . . . ?
C105 N101 C101 C102 -0.5(8) . . . . ?

_olex2_date_sample_data_collection 14/06/2014
_olex2_submission_original_sample_id '2014lhb055, lhb4_050_02'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54532
2 0.45468

####################################################################### 
# 
# 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_sr_isofbdc_1
_database_code_depnum_ccdc_archive 'CCDC 1046534'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H13 F4 N O8 Sr, H2 O'
_chemical_formula_sum            'C11 H15 F4 N O9 Sr'
_chemical_formula_weight         468.86
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8263(7)
_cell_length_b                   8.9293(7)
_cell_length_c                   10.8630(9)
_cell_angle_alpha                92.612(16)
_cell_angle_beta                 93.939(17)
_cell_angle_gamma                100.991(18)
_cell_volume                     836.95(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11298
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 104
	           Slice: -31.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 60.0000
	             XTD: 44.8458
	          2theta: -17.3878
scan:
	Number of images: 91
	           Slice: -69.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -60.0000
	             XTD: 44.8458
	          2theta: -17.3878
scan:
	Number of images: 88
	           Slice: -66.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 120.0000
	             XTD: 44.8458
	          2theta: -17.3878
scan:
	Number of images: 72
	           Slice: -54.0000 - 18.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 90.0000
	             XTD: 44.8458
	          2theta: -17.3878
scan:
	Number of images: 16
	           Slice: -8.0000 - 8.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -54.0000
	             Phi: 150.0000
	             XTD: 44.8458
	          2theta: -17.3878
scan:
	Number of images: 180
	           Slice: -107.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -90.0000
	             XTD: 44.8458
	          2theta: -17.3878
scan:
	Number of images: 16
	           Slice: -60.0000 - -44.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -150.0000
	             XTD: 44.8458
	          2theta: -17.3878
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.113468
_diffrn_orient_matrix_UB_12      -0.017984
_diffrn_orient_matrix_UB_13      -0.014343
_diffrn_orient_matrix_UB_21      0.039959
_diffrn_orient_matrix_UB_22      0.107046
_diffrn_orient_matrix_UB_23      0.002518
_diffrn_orient_matrix_UB_31      0.018397
_diffrn_orient_matrix_UB_32      -0.003085
_diffrn_orient_matrix_UB_33      0.090538
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2799
_reflns_number_total             3861
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.981
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1313P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2221
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O101(H10A,H10B)
2.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.c Aromatic/amide H refined with riding coordinates:
 C1S(H1S)
2.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.42979(7) 0.28371(7) 0.58036(6) 0.0276(2) Uani 1 1 d . . . . .
F1 F 0.3014(5) 0.8715(5) 0.8149(4) 0.0364(10) Uani 1 1 d . . . . .
F2 F 0.0725(5) 0.8239(5) 0.9674(4) 0.0420(11) Uani 1 1 d . . . . .
F3 F -0.1541(5) 0.5735(5) 0.9291(4) 0.0395(10) Uani 1 1 d . . . . .
F4 F 0.0820(4) 0.4117(5) 0.5858(4) 0.0341(9) Uani 1 1 d . . . . .
O1 O 0.3930(5) 0.5529(5) 0.5851(4) 0.0291(11) Uani 1 1 d . . . . .
O1S O 0.3026(6) 0.2973(7) 0.7780(5) 0.0381(12) Uani 1 1 d . . . . .
O1W O 0.2705(6) 0.2858(6) 0.3742(5) 0.0348(12) Uani 1 1 d . . . . .
H1WA H 0.2485 0.3778 0.3644 0.052 Uiso 1 1 d GR . . . .
H1WB H 0.1822 0.2182 0.3727 0.052 Uiso 1 1 d GR . . . .
O2 O 0.3778(5) 0.7968(6) 0.5781(4) 0.0299(11) Uani 1 1 d . . . . .
O2W O 0.2260(5) 0.0294(6) 0.5431(5) 0.0339(11) Uani 1 1 d . . . . .
H2WA H 0.2717 -0.0541 0.5501 0.051 Uiso 1 1 d GR . . . .
H2WB H 0.1756 0.0213 0.4657 0.051 Uiso 1 1 d GR . . . .
O3 O -0.3024(5) 0.4062(6) 0.6891(4) 0.0312(11) Uani 1 1 d . . . . .
O3W O 0.5350(5) 0.0783(6) 0.6948(4) 0.0330(11) Uani 1 1 d . . . . .
H3WA H 0.6367 0.1071 0.7137 0.049 Uiso 1 1 d GR . . . .
H3WB H 0.5182 -0.0088 0.6480 0.049 Uiso 1 1 d GR . . . .
O4 O -0.1672(5) 0.2271(6) 0.7412(5) 0.0402(13) Uani 1 1 d . . . . .
N1S N 0.3817(7) 0.2286(8) 0.9663(6) 0.0356(14) Uani 1 1 d . . . . .
C1 C 0.3329(7) 0.6651(8) 0.6138(6) 0.0259(14) Uani 1 1 d . . . . .
C1S C 0.2777(9) 0.2302(9) 0.8724(7) 0.0364(17) Uani 1 1 d . . . . .
H1S H 0.1757 0.1748 0.8791 0.044 Uiso 1 1 calc R . . . .
C2 C 0.2016(8) 0.6395(8) 0.6976(6) 0.0299(15) Uani 1 1 d . . . . .
C2S C 0.3439(9) 0.1443(10) 1.0752(7) 0.0433(19) Uani 1 1 d . . . . .
H2SA H 0.2343 0.0949 1.0667 0.065 Uiso 1 1 calc GR . . . .
H2SB H 0.3641 0.2149 1.1488 0.065 Uiso 1 1 calc GR . . . .
H2SC H 0.4079 0.0664 1.0835 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.1931(8) 0.7440(9) 0.7934(6) 0.0313(15) Uani 1 1 d . . . . .
C3S C 0.5392(8) 0.3102(10) 0.9632(8) 0.0414(19) Uani 1 1 d . . . . .
H3SA H 0.5699 0.3746 1.0397 0.062 Uiso 1 1 calc GR . . . .
H3SB H 0.5465 0.3745 0.8923 0.062 Uiso 1 1 calc GR . . . .
H3SC H 0.6082 0.2368 0.9555 0.062 Uiso 1 1 calc GR . . . .
C4 C 0.0750(8) 0.7199(9) 0.8723(7) 0.0342(16) Uani 1 1 d . . . . .
C5 C -0.0385(8) 0.5926(9) 0.8511(6) 0.0318(16) Uani 1 1 d . . . . .
C6 C -0.0416(7) 0.4878(8) 0.7562(6) 0.0292(15) Uani 1 1 d . . . . .
C7 C -0.1804(8) 0.3606(9) 0.7259(7) 0.0323(16) Uani 1 1 d . . . . .
C8 C 0.0838(8) 0.5127(8) 0.6815(6) 0.0293(15) Uani 1 1 d . . . . .
O101 O -0.0367(6) -0.0178(6) 0.6806(5) 0.0386(12) Uani 1 1 d . . . . .
H10A H -0.0641 0.0656 0.7076 0.058 Uiso 1 1 d G . . . .
H10B H 0.0528 0.0051 0.6501 0.058 Uiso 1 1 d G . . . .


_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 O1 2.485(5) . ?
Sr1 O1 2.750(5) 2_666 ?
Sr1 O1S 2.499(5) . ?
Sr1 O1W 2.564(5) . ?
Sr1 O2 2.668(5) 2_666 ?
Sr1 O2W 2.611(5) . ?
Sr1 O3 2.586(5) 1_655 ?
Sr1 O3W 2.544(5) . ?
F1 C3 1.340(8) . ?
F2 C4 1.361(8) . ?
F3 C5 1.361(8) . ?
F4 C8 1.342(8) . ?
O1 Sr1 2.750(5) 2_666 ?
O1 C1 1.257(8) . ?
O1S C1S 1.224(9) . ?
O1W H1WA 0.8892 . ?
O1W H1WB 0.8890 . ?
O2 Sr1 2.668(5) 2_666 ?
O2 C1 1.255(8) . ?
O2W H2WA 0.9158 . ?
O2W H2WB 0.9160 . ?
O3 Sr1 2.587(5) 1_455 ?
O3 C7 1.268(8) . ?
O3W H3WA 0.8917 . ?
O3W H3WB 0.8921 . ?
O4 C7 1.237(9) . ?
N1S C1S 1.326(9) . ?
N1S C2S 1.456(10) . ?
N1S C3S 1.445(10) . ?
C1 Sr1 3.061(6) 2_666 ?
C1 C2 1.513(9) . ?
C1S H1S 0.9500 . ?
C2 C3 1.381(10) . ?
C2 C8 1.379(10) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 C4 1.386(10) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.364(11) . ?
C5 C6 1.355(10) . ?
C6 C7 1.510(10) . ?
C6 C8 1.407(9) . ?
O101 H10A 0.8702 . ?
O101 H10B 0.8700 . ?

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 Sr1 O1 69.17(16) . 2_666 ?
O1 Sr1 O1S 79.74(17) . . ?
O1 Sr1 O1W 78.85(16) . . ?
O1 Sr1 O2 117.34(15) . 2_666 ?
O1 Sr1 O2W 129.94(15) . . ?
O1 Sr1 O3 82.91(15) . 1_655 ?
O1 Sr1 O3W 146.86(16) . . ?
O1S Sr1 O1 145.51(18) . 2_666 ?
O1S Sr1 O1W 119.41(16) . . ?
O1S Sr1 O2 158.11(16) . 2_666 ?
O1S Sr1 O2W 82.19(18) . . ?
O1S Sr1 O3 91.57(17) . 1_655 ?
O1S Sr1 O3W 79.84(16) . . ?
O1W Sr1 O1 69.61(15) . 2_666 ?
O1W Sr1 O2 79.23(15) . 2_666 ?
O1W Sr1 O2W 70.41(16) . . ?
O1W Sr1 O3 139.92(16) . 1_655 ?
O2 Sr1 O1 48.17(14) 2_666 2_666 ?
O2W Sr1 O1 129.43(16) . 2_666 ?
O2W Sr1 O2 94.88(15) . 2_666 ?
O3 Sr1 O1 70.60(14) 1_655 2_666 ?
O3 Sr1 O2 78.03(15) 1_655 2_666 ?
O3 Sr1 O2W 143.98(15) 1_655 . ?
O3W Sr1 O1 119.29(14) . 2_666 ?
O3W Sr1 O1W 134.17(17) . . ?
O3W Sr1 O2 78.63(15) . 2_666 ?
O3W Sr1 O2W 72.13(16) . . ?
O3W Sr1 O3 71.85(16) . 1_655 ?
Sr1 O1 Sr1 110.83(16) . 2_666 ?
C1 O1 Sr1 157.0(4) . . ?
C1 O1 Sr1 91.9(4) . 2_666 ?
C1S O1S Sr1 142.3(5) . . ?
Sr1 O1W H1WA 110.3 . . ?
Sr1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 108.5 . . ?
C1 O2 Sr1 95.8(4) . 2_666 ?
Sr1 O2W H2WA 111.3 . . ?
Sr1 O2W H2WB 111.6 . . ?
H2WA O2W H2WB 107.3 . . ?
C7 O3 Sr1 136.6(5) . 1_455 ?
Sr1 O3W H3WA 110.6 . . ?
Sr1 O3W H3WB 110.3 . . ?
H3WA O3W H3WB 108.4 . . ?
C1S N1S C2S 122.1(7) . . ?
C1S N1S C3S 120.7(6) . . ?
C3S N1S C2S 117.1(6) . . ?
O1 C1 Sr1 63.8(3) . 2_666 ?
O1 C1 C2 117.8(6) . . ?
O2 C1 Sr1 60.1(3) . 2_666 ?
O2 C1 O1 123.4(6) . . ?
O2 C1 C2 118.7(6) . . ?
C2 C1 Sr1 173.4(4) . 2_666 ?
O1S C1S N1S 125.2(8) . . ?
O1S C1S H1S 117.4 . . ?
N1S C1S H1S 117.4 . . ?
C3 C2 C1 121.2(6) . . ?
C8 C2 C1 122.0(6) . . ?
C8 C2 C3 116.8(6) . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
F1 C3 C2 120.9(6) . . ?
F1 C3 C4 117.5(6) . . ?
C2 C3 C4 121.6(7) . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
F2 C4 C3 119.9(7) . . ?
F2 C4 C5 121.3(6) . . ?
C5 C4 C3 118.7(7) . . ?
F3 C5 C4 117.3(7) . . ?
C6 C5 F3 119.6(6) . . ?
C6 C5 C4 123.1(7) . . ?
C5 C6 C7 121.1(6) . . ?
C5 C6 C8 116.4(7) . . ?
C8 C6 C7 122.2(7) . . ?
O3 C7 C6 114.0(6) . . ?
O4 C7 O3 126.8(7) . . ?
O4 C7 C6 119.1(6) . . ?
F4 C8 C2 119.2(6) . . ?
F4 C8 C6 117.5(6) . . ?
C2 C8 C6 123.2(7) . . ?
H10A O101 H10B 109.5 . . ?

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
O1W H1WA O3 0.89 2.02 2.832(7) 151.6 2_566
O1W H1WB O101 0.89 2.03 2.856(7) 154.5 2_556
O2W H2WA O2 0.92 1.79 2.705(7) 172.9 1_545
O2W H2WB O101 0.92 1.94 2.839(7) 168.5 2_556
O3W H3WA O4 0.89 1.85 2.712(7) 161.5 1_655
O3W H3WB O2 0.89 2.01 2.827(7) 150.9 1_545
O101 H10A O4 0.87 1.88 2.734(7) 166.1 .
O101 H10B O2W 0.87 1.97 2.819(7) 165.4 .

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 O1 C1 Sr1 -171.5(11) . . . 2_666 ?
Sr1 O1 C1 O2 -8.3(7) 2_666 . . . ?
Sr1 O1 C1 O2 -179.8(7) . . . . ?
Sr1 O1 C1 C2 172.8(5) 2_666 . . . ?
Sr1 O1 C1 C2 1.3(15) . . . . ?
Sr1 O1S C1S N1S 74.6(12) . . . . ?
Sr1 O2 C1 O1 8.6(7) 2_666 . . . ?
Sr1 O2 C1 C2 -172.5(5) 2_666 . . . ?
Sr1 O3 C7 O4 -16.2(12) 1_455 . . . ?
Sr1 O3 C7 C6 165.6(4) 1_455 . . . ?
F1 C3 C4 F2 -0.1(10) . . . . ?
F1 C3 C4 C5 178.7(6) . . . . ?
F2 C4 C5 F3 -0.2(10) . . . . ?
F2 C4 C5 C6 178.8(6) . . . . ?
F3 C5 C6 C7 7.6(10) . . . . ?
F3 C5 C6 C8 -178.3(6) . . . . ?
O1 C1 C2 C3 137.4(7) . . . . ?
O1 C1 C2 C8 -43.5(9) . . . . ?
O2 C1 C2 C3 -41.6(9) . . . . ?
O2 C1 C2 C8 137.5(7) . . . . ?
C1 C2 C3 F1 0.0(10) . . . . ?
C1 C2 C3 C4 -178.6(6) . . . . ?
C1 C2 C8 F4 -2.6(9) . . . . ?
C1 C2 C8 C6 -178.5(6) . . . . ?
C2 C3 C4 F2 178.5(6) . . . . ?
C2 C3 C4 C5 -2.7(11) . . . . ?
C2S N1S C1S O1S -179.2(8) . . . . ?
C3 C2 C8 F4 176.5(6) . . . . ?
C3 C2 C8 C6 0.7(10) . . . . ?
C3 C4 C5 F3 -179.0(6) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C3S N1S C1S O1S 0.1(12) . . . . ?
C4 C5 C6 C7 -171.5(7) . . . . ?
C4 C5 C6 C8 2.7(10) . . . . ?
C5 C6 C7 O3 65.2(9) . . . . ?
C5 C6 C7 O4 -113.2(8) . . . . ?
C5 C6 C8 F4 -179.0(6) . . . . ?
C5 C6 C8 C2 -3.1(10) . . . . ?
C7 C6 C8 F4 -4.9(9) . . . . ?
C7 C6 C8 C2 171.0(6) . . . . ?
C8 C2 C3 F1 -179.2(6) . . . . ?
C8 C2 C3 C4 2.3(10) . . . . ?
C8 C6 C7 O3 -108.6(7) . . . . ?
C8 C6 C7 O4 73.0(9) . . . . ?

_olex2_date_sample_data_collection 08/11/2014
_olex2_date_sample_submission    08/11/2014
_olex2_submission_original_sample_id '2014lhb127, lhb3_093_02'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sr_isofbdc_2
_database_code_depnum_ccdc_archive 'CCDC 1046535'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H2 F4 N O8 Sr, C5 H6 N'
_chemical_formula_sum            'C13 H8 F4 N2 O8 Sr'
_chemical_formula_weight         483.83
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3008(5)
_cell_length_b                   9.1264(5)
_cell_length_c                   13.1904(9)
_cell_angle_alpha                101.118(6)
_cell_angle_beta                 93.830(5)
_cell_angle_gamma                110.526(6)
_cell_volume                     798.95(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10036
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         3.012
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 100
	           Slice: -27.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 30.0000
	             XTD: 44.9964
	          2theta: -16.9437
scan:
	Number of images: 91
	           Slice: -69.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -90.0000
	             XTD: 44.9964
	          2theta: -16.9437
scan:
	Number of images: 88
	           Slice: -66.0000 - 22.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 90.0000
	             XTD: 44.9964
	          2theta: -16.9437
scan:
	Number of images: 69
	           Slice: -81.0000 - -12.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 90.0000
	             XTD: 44.9964
	          2theta: -16.9437
scan:
	Number of images: 15
	           Slice: -41.0000 - -26.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -120.0000
	             XTD: 44.9964
	          2theta: -16.9437
scan:
	Number of images: 180
	           Slice: -107.0000 - 73.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -90.0000
	             XTD: 44.9964
	          2theta: -16.9437
scan:
	Number of images: 17
	           Slice: -50.0000 - -33.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 60.0000
	             XTD: 44.9964
	          2theta: -16.9437
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.142122
_diffrn_orient_matrix_UB_12      0.039598
_diffrn_orient_matrix_UB_13      0.009592
_diffrn_orient_matrix_UB_21      0.012291
_diffrn_orient_matrix_UB_22      0.113319
_diffrn_orient_matrix_UB_23      0.038359
_diffrn_orient_matrix_UB_31      0.008878
_diffrn_orient_matrix_UB_32      -0.007910
_diffrn_orient_matrix_UB_33      0.077192
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3403
_reflns_number_total             3656
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.667
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1149P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N101(H101), C101(H10A), C102(H102), C103(H103), C104(H104), C105(H105)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.72286(4) 0.39605(3) 0.04057(2) 0.01680(15) Uani 1 1 d . . . . .
F1 F 0.1311(3) 0.4485(2) 0.32275(16) 0.0251(5) Uani 1 1 d . . . . .
F2 F 0.0069(3) 0.2196(3) 0.43296(17) 0.0268(5) Uani 1 1 d . . . . .
F3 F -0.0343(3) -0.0853(3) 0.34890(18) 0.0270(5) Uani 1 1 d . . . . .
F4 F 0.1930(3) 0.0679(3) 0.04424(16) 0.0224(4) Uani 1 1 d . . . . .
O1 O 0.3901(3) 0.4319(3) 0.08724(19) 0.0197(5) Uani 1 1 d . . . . .
O1W O 0.4348(4) 0.1955(3) -0.10444(19) 0.0202(5) Uani 1 1 d . . . . .
H1WA H 0.3319 0.2229 -0.1012 0.030 Uiso 1 1 d GR . . . .
H1WB H 0.4039 0.0984 -0.0945 0.030 Uiso 1 1 d GR . . . .
O2 O 0.0876(4) 0.4362(3) 0.0910(2) 0.0217(5) Uani 1 1 d . . . . .
O3 O -0.1290(4) -0.2969(3) 0.13589(19) 0.0211(5) Uani 1 1 d . . . . .
O4 O 0.1881(4) -0.2152(3) 0.1068(2) 0.0279(6) Uani 1 1 d . . . . .
O11 O 0.6512(4) 0.1369(3) 0.1230(2) 0.0252(6) Uani 1 1 d . . . . .
O12 O 0.6774(4) 0.3512(3) 0.2379(2) 0.0281(6) Uani 1 1 d . . . . .
O13 O 0.5952(5) 0.1207(4) 0.2815(2) 0.0294(6) Uani 1 1 d . . . . .
N11 N 0.6404(5) 0.2020(4) 0.2154(2) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.2211(5) 0.3880(4) 0.1147(3) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.1668(5) 0.2624(4) 0.1800(3) 0.0189(7) Uani 1 1 d . . . . .
C3 C 0.1154(5) 0.2981(4) 0.2785(3) 0.0200(7) Uani 1 1 d . . . . .
C4 C 0.0503(5) 0.1816(4) 0.3351(3) 0.0203(7) Uani 1 1 d . . . . .
C5 C 0.0285(5) 0.0250(4) 0.2909(3) 0.0210(7) Uani 1 1 d . . . . .
C6 C 0.0735(5) -0.0199(4) 0.1922(3) 0.0191(7) Uani 1 1 d . . . . .
C7 C 0.0429(5) -0.1932(4) 0.1411(3) 0.0200(7) Uani 1 1 d . . . . .
C8 C 0.1457(5) 0.1044(4) 0.1401(3) 0.0189(7) Uani 1 1 d . . . . .
N101 N 0.4763(5) 0.7537(4) 0.2934(3) 0.0255(7) Uani 1 1 d . . . . .
H101 H 0.4718 0.7666 0.2290 0.031 Uiso 1 1 calc R . . . .
C101 C 0.5808(6) 0.6693(5) 0.3225(3) 0.0266(8) Uani 1 1 d . . . . .
H10A H 0.6475 0.6243 0.2736 0.032 Uiso 1 1 calc R . . . .
C102 C 0.5912(6) 0.6481(5) 0.4226(3) 0.0320(9) Uani 1 1 d . . . . .
H102 H 0.6654 0.5892 0.4439 0.038 Uiso 1 1 calc R . . . .
C103 C 0.4913(7) 0.7146(5) 0.4925(3) 0.0315(9) Uani 1 1 d . . . . .
H103 H 0.4975 0.7017 0.5623 0.038 Uiso 1 1 calc R . . . .
C104 C 0.3827(6) 0.7993(5) 0.4606(3) 0.0305(8) Uani 1 1 d . . . . .
H104 H 0.3122 0.8435 0.5075 0.037 Uiso 1 1 calc R . . . .
C105 C 0.3790(6) 0.8185(5) 0.3594(3) 0.0279(8) Uani 1 1 d . . . . .
H105 H 0.3071 0.8779 0.3365 0.034 Uiso 1 1 calc 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 Sr1 4.1351(6) 2_765 ?
Sr1 Sr1 4.4702(6) 2_665 ?
Sr1 O1 2.780(2) 2_665 ?
Sr1 O1 2.659(2) . ?
Sr1 O1W 2.616(3) . ?
Sr1 O2 2.579(2) 1_655 ?
Sr1 O2 2.671(2) 2_665 ?
Sr1 O3 2.634(3) 1_665 ?
Sr1 O4 2.572(3) 2_655 ?
Sr1 O11 2.692(2) . ?
Sr1 O12 2.736(3) . ?
Sr1 C1 3.058(3) 2_665 ?
F1 C3 1.345(4) . ?
F2 C4 1.358(4) . ?
F3 C5 1.353(4) . ?
F4 C8 1.344(4) . ?
O1 Sr1 2.780(2) 2_665 ?
O1 C1 1.258(4) . ?
O1W H1WA 0.8724 . ?
O1W H1WB 0.8728 . ?
O2 Sr1 2.579(2) 1_455 ?
O2 Sr1 2.671(2) 2_665 ?
O2 C1 1.247(4) . ?
O3 Sr1 2.634(3) 1_445 ?
O3 C7 1.267(4) . ?
O4 Sr1 2.572(3) 2_655 ?
O4 C7 1.243(4) . ?
O11 N11 1.270(4) . ?
O12 N11 1.261(4) . ?
O13 N11 1.239(4) . ?
C1 Sr1 3.058(3) 2_665 ?
C1 C2 1.524(4) . ?
C2 C3 1.386(5) . ?
C2 C8 1.386(5) . ?
C3 C4 1.384(4) . ?
C4 C5 1.383(5) . ?
C5 C6 1.384(5) . ?
C6 C7 1.526(5) . ?
C6 C8 1.403(4) . ?
N101 H101 0.8800 . ?
N101 C101 1.345(5) . ?
N101 C105 1.339(5) . ?
C101 H10A 0.9500 . ?
C101 C102 1.372(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.391(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.384(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.379(6) . ?
C105 H105 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sr1 Sr1 Sr1 116.023(12) 2_765 2_665 ?
O1 Sr1 Sr1 33.85(5) 2_665 2_665 ?
O1 Sr1 Sr1 35.62(5) . 2_665 ?
O1 Sr1 Sr1 146.95(5) . 2_765 ?
O1 Sr1 Sr1 84.48(5) 2_665 2_765 ?
O1 Sr1 O1 69.47(8) . 2_665 ?
O1 Sr1 O2 116.74(7) . 2_665 ?
O1 Sr1 O11 93.04(8) . . ?
O1 Sr1 O12 71.70(8) . . ?
O1 Sr1 C1 24.29(8) 2_665 2_665 ?
O1 Sr1 C1 93.03(8) . 2_665 ?
O1W Sr1 Sr1 119.04(5) . 2_765 ?
O1W Sr1 Sr1 67.45(5) . 2_665 ?
O1W Sr1 O1 71.10(7) . 2_665 ?
O1W Sr1 O1 72.17(8) . . ?
O1W Sr1 O2 94.02(7) . 2_665 ?
O1W Sr1 O3 139.71(7) . 1_665 ?
O1W Sr1 O11 82.93(8) . . ?
O1W Sr1 O12 114.39(8) . . ?
O1W Sr1 C1 83.30(8) . 2_665 ?
O2 Sr1 Sr1 81.53(5) 2_665 2_665 ?
O2 Sr1 Sr1 148.86(5) 1_655 2_665 ?
O2 Sr1 Sr1 38.82(5) 1_655 2_765 ?
O2 Sr1 Sr1 37.26(5) 2_665 2_765 ?
O2 Sr1 O1 122.45(7) 1_655 2_665 ?
O2 Sr1 O1 151.39(8) 1_655 . ?
O2 Sr1 O1 48.15(7) 2_665 2_665 ?
O2 Sr1 O1W 134.88(8) 1_655 . ?
O2 Sr1 O2 76.08(8) 1_655 2_665 ?
O2 Sr1 O3 79.23(8) 1_655 1_665 ?
O2 Sr1 O11 147.68(8) 2_665 . ?
O2 Sr1 O11 83.42(8) 1_655 . ?
O2 Sr1 O12 85.58(8) 1_655 . ?
O2 Sr1 O12 151.36(9) 2_665 . ?
O2 Sr1 C1 98.80(8) 1_655 2_665 ?
O2 Sr1 C1 23.94(8) 2_665 2_665 ?
O3 Sr1 Sr1 73.23(5) 1_665 2_665 ?
O3 Sr1 Sr1 71.21(5) 1_665 2_765 ?
O3 Sr1 O1 81.18(8) 1_665 . ?
O3 Sr1 O1 71.50(7) 1_665 2_665 ?
O3 Sr1 O2 71.43(8) 1_665 2_665 ?
O3 Sr1 O11 129.02(8) 1_665 . ?
O3 Sr1 O12 83.78(8) 1_665 . ?
O3 Sr1 C1 68.25(8) 1_665 2_665 ?
O4 Sr1 Sr1 65.36(6) 2_655 2_765 ?
O4 Sr1 Sr1 118.52(6) 2_655 2_665 ?
O4 Sr1 O1 95.35(8) 2_655 2_665 ?
O4 Sr1 O1 134.85(8) 2_655 . ?
O4 Sr1 O1W 62.68(8) 2_655 . ?
O4 Sr1 O2 72.85(9) 2_655 1_655 ?
O4 Sr1 O2 68.86(8) 2_655 2_665 ?
O4 Sr1 O3 135.65(8) 2_655 1_665 ?
O4 Sr1 O11 81.43(8) 2_655 . ?
O4 Sr1 O12 126.47(8) 2_655 . ?
O4 Sr1 C1 82.61(9) 2_655 2_665 ?
O11 Sr1 Sr1 125.49(6) . 2_665 ?
O11 Sr1 Sr1 118.31(6) . 2_765 ?
O11 Sr1 O1 151.97(8) . 2_665 ?
O11 Sr1 O12 47.16(8) . . ?
O11 Sr1 C1 162.45(9) . 2_665 ?
O12 Sr1 Sr1 121.25(6) . 2_765 ?
O12 Sr1 Sr1 105.29(6) . 2_665 ?
O12 Sr1 O1 136.40(8) . 2_665 ?
O12 Sr1 C1 150.11(9) . 2_665 ?
C1 Sr1 Sr1 57.63(7) 2_665 2_665 ?
C1 Sr1 Sr1 60.34(7) 2_665 2_765 ?
Sr1 O1 Sr1 110.53(8) . 2_665 ?
C1 O1 Sr1 154.7(2) . . ?
C1 O1 Sr1 90.31(19) . 2_665 ?
Sr1 O1W H1WA 109.4 . . ?
Sr1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.4 . . ?
Sr1 O2 Sr1 103.92(8) 1_455 2_665 ?
C1 O2 Sr1 152.9(2) . 1_455 ?
C1 O2 Sr1 95.7(2) . 2_665 ?
C7 O3 Sr1 129.6(2) . 1_445 ?
C7 O4 Sr1 141.3(2) . 2_655 ?
N11 O11 Sr1 98.1(2) . . ?
N11 O12 Sr1 96.3(2) . . ?
O12 N11 O11 118.2(3) . . ?
O13 N11 O11 120.7(3) . . ?
O13 N11 O12 121.1(3) . . ?
O1 C1 Sr1 65.40(17) . 2_665 ?
O1 C1 C2 119.3(3) . . ?
O2 C1 Sr1 60.35(17) . 2_665 ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 115.3(3) . . ?
C2 C1 Sr1 171.4(2) . 2_665 ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C8 117.0(3) . . ?
C8 C2 C1 121.9(3) . . ?
F1 C3 C2 120.8(3) . . ?
F1 C3 C4 117.9(3) . . ?
C4 C3 C2 121.3(3) . . ?
F2 C4 C3 120.6(3) . . ?
F2 C4 C5 120.1(3) . . ?
C5 C4 C3 119.3(3) . . ?
F3 C5 C4 117.6(3) . . ?
F3 C5 C6 119.8(3) . . ?
C4 C5 C6 122.6(3) . . ?
C5 C6 C7 123.0(3) . . ?
C5 C6 C8 115.6(3) . . ?
C8 C6 C7 121.4(3) . . ?
O3 C7 C6 116.1(3) . . ?
O4 C7 O3 127.7(3) . . ?
O4 C7 C6 116.1(3) . . ?
F4 C8 C2 117.6(3) . . ?
F4 C8 C6 118.2(3) . . ?
C2 C8 C6 124.2(3) . . ?
C101 N101 H101 119.0 . . ?
C105 N101 H101 119.0 . . ?
C105 N101 C101 122.0(3) . . ?
N101 C101 H10A 119.9 . . ?
N101 C101 C102 120.2(4) . . ?
C102 C101 H10A 119.9 . . ?
C101 C102 H102 120.6 . . ?
C101 C102 C103 118.7(4) . . ?
C103 C102 H102 120.6 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 C102 120.1(4) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 H104 120.6 . . ?
C105 C104 C103 118.7(4) . . ?
C105 C104 H104 120.6 . . ?
N101 C105 C104 120.2(4) . . ?
N101 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?

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
O1W H1WA O3 0.87 1.89 2.736(3) 161.6 2
O1W H1WB O11 0.87 1.99 2.831(4) 160.2 2_655
N101 H101 O1W 0.88 1.87 2.702(4) 157.6 2_665

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 O1 C1 Sr1 -146.2(5) . . . 2_665 ?
Sr1 O1 C1 O2 -6.5(4) 2_665 . . . ?
Sr1 O1 C1 O2 -152.7(3) . . . . ?
Sr1 O1 C1 C2 171.8(3) 2_665 . . . ?
Sr1 O1 C1 C2 25.7(7) . . . . ?
Sr1 O2 C1 Sr1 136.6(5) 1_455 . . 2_665 ?
Sr1 O2 C1 O1 143.4(4) 1_455 . . . ?
Sr1 O2 C1 O1 6.9(4) 2_665 . . . ?
Sr1 O2 C1 C2 -35.0(7) 1_455 . . . ?
Sr1 O2 C1 C2 -171.6(3) 2_665 . . . ?
Sr1 O3 C7 O4 -4.9(5) 1_445 . . . ?
Sr1 O3 C7 C6 173.0(2) 1_445 . . . ?
Sr1 O4 C7 O3 30.5(6) 2_655 . . . ?
Sr1 O4 C7 C6 -147.4(3) 2_655 . . . ?
Sr1 O11 N11 O12 -4.9(3) . . . . ?
Sr1 O11 N11 O13 175.3(3) . . . . ?
Sr1 O12 N11 O11 4.8(3) . . . . ?
Sr1 O12 N11 O13 -175.4(3) . . . . ?
F1 C3 C4 F2 -1.0(5) . . . . ?
F1 C3 C4 C5 178.6(3) . . . . ?
F2 C4 C5 F3 -0.8(5) . . . . ?
F2 C4 C5 C6 -179.0(3) . . . . ?
F3 C5 C6 C7 4.2(5) . . . . ?
F3 C5 C6 C8 -177.3(3) . . . . ?
O1 C1 C2 C3 119.8(4) . . . . ?
O1 C1 C2 C8 -67.4(5) . . . . ?
O2 C1 C2 C3 -61.7(4) . . . . ?
O2 C1 C2 C8 111.2(4) . . . . ?
C1 C2 C3 F1 -6.6(5) . . . . ?
C1 C2 C3 C4 174.7(3) . . . . ?
C1 C2 C8 F4 6.2(5) . . . . ?
C1 C2 C8 C6 -172.1(3) . . . . ?
C2 C3 C4 F2 177.7(3) . . . . ?
C2 C3 C4 C5 -2.7(5) . . . . ?
C3 C2 C8 F4 179.3(3) . . . . ?
C3 C2 C8 C6 1.0(5) . . . . ?
C3 C4 C5 F3 179.6(3) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
C4 C5 C6 C8 0.8(5) . . . . ?
C5 C6 C7 O3 53.9(5) . . . . ?
C5 C6 C7 O4 -128.0(4) . . . . ?
C5 C6 C8 F4 179.6(3) . . . . ?
C5 C6 C8 C2 -2.1(5) . . . . ?
C7 C6 C8 F4 -1.8(5) . . . . ?
C7 C6 C8 C2 176.4(3) . . . . ?
C8 C2 C3 F1 -179.8(3) . . . . ?
C8 C2 C3 C4 1.5(5) . . . . ?
C8 C6 C7 O3 -124.5(3) . . . . ?
C8 C6 C7 O4 53.6(5) . . . . ?
N101 C101 C102 C103 0.4(6) . . . . ?
C101 N101 C105 C104 -0.3(6) . . . . ?
C101 C102 C103 C104 0.4(6) . . . . ?
C102 C103 C104 C105 -1.1(6) . . . . ?
C103 C104 C105 N101 1.1(6) . . . . ?
C105 N101 C101 C102 -0.4(6) . . . . ?

_olex2_date_sample_data_collection 06/07/2014
_olex2_submission_original_sample_id '2014lhb067, lhb4_067_05'
_olex2_submission_special_instructions 'No special instructions were received'
