# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_SR684
_database_code_depnum_ccdc_archive 'CCDC 1570851'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H60 Ca2 F12 N4 O4 Si4'
_chemical_formula_sum            'C30 H60 Ca2 F12 N4 O4 Si4'
_chemical_formula_weight         961.34
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   10.4222(3)
_cell_length_b                   16.7411(6)
_cell_length_c                   14.0517(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.7440(10)
_cell_angle_gamma                90
_cell_volume                     2391.33(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7833
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.50
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1008
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.900

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0418
_diffrn_reflns_av_uneti/neti     0.0333
_diffrn_reflns_number            22661
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             5457
_reflns_number_gt                4086
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+2.5066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5457
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.058

#...............................................................................
# .RES SHELXL file: SR684.res
# .HKL SHELXL file: SR684.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.47763(4) 0.48609(3) 0.36787(3) 0.02644(12) Uani 1 1 d . . . . .
N1 N 0.5630(2) 0.40068(14) 0.26933(18) 0.0444(6) Uani 1 1 d . . . . .
N2 N 0.7763(2) 0.50753(14) 0.68235(16) 0.0393(5) Uani 1 1 d . . . . .
O1 O 0.62350(14) 0.53472(9) 0.50181(12) 0.0289(4) Uani 1 1 d . . . . .
Si1 Si 0.65084(8) 0.32501(5) 0.32923(7) 0.0467(2) Uani 1 1 d . . . . .
Si2 Si 0.54050(11) 0.42493(7) 0.15074(8) 0.0678(3) Uani 1 1 d . . . . .
C1 C 0.8256(3) 0.3191(2) 0.3165(3) 0.0741(11) Uani 1 1 d . . . . .
H1A H 0.828243 0.297143 0.252314 0.111 Uiso 1 1 calc R U . . .
H1B H 0.875633 0.284344 0.367599 0.111 Uiso 1 1 calc R U . . .
H1C H 0.864425 0.372667 0.322960 0.111 Uiso 1 1 calc R U . . .
C2 C 0.5807(4) 0.2234(2) 0.2968(3) 0.0673(10) Uani 1 1 d . . . . .
H2A H 0.490614 0.221286 0.306693 0.101 Uiso 1 1 calc R U . . .
H2B H 0.634751 0.183445 0.338352 0.101 Uiso 1 1 calc R U . . .
H2C H 0.580008 0.212092 0.228215 0.101 Uiso 1 1 calc R U . . .
C3 C 0.4715(5) 0.3441(3) 0.0628(3) 0.1066(18) Uani 1 1 d . . . . .
H3A H 0.538834 0.303150 0.063004 0.160 Uiso 1 1 calc R U . . .
H3B H 0.444024 0.366655 -0.002926 0.160 Uiso 1 1 calc R U . . .
H3C H 0.395392 0.319897 0.082013 0.160 Uiso 1 1 calc R U . . .
C4 C 0.6903(6) 0.4645(4) 0.1146(4) 0.133(2) Uani 1 1 d . . . . .
H4A H 0.722920 0.511319 0.154514 0.200 Uiso 1 1 calc R U . . .
H4B H 0.668060 0.479887 0.045572 0.200 Uiso 1 1 calc R U . . .
H4C H 0.758461 0.423157 0.124594 0.200 Uiso 1 1 calc R U . . .
C11 C 0.7379(2) 0.57799(14) 0.51941(19) 0.0312(5) Uani 1 1 d . . . . .
C12 C 0.8075(2) 0.56583(17) 0.4350(2) 0.0404(6) Uani 1 1 d . . . . .
C13 C 0.7009(3) 0.66620(17) 0.5252(2) 0.0457(7) Uani 1 1 d . . . . .
C14 C 0.8378(3) 0.5548(2) 0.6157(2) 0.0481(7) Uani 1 1 d . . . . .
H14A H 0.910606 0.523609 0.599182 0.058 Uiso 1 1 calc R U . . .
H14B H 0.875796 0.604162 0.649387 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7919(3) 0.42198(18) 0.6599(3) 0.0519(8) Uani 1 1 d . . . . .
H15A H 0.886904 0.409341 0.671624 0.062 Uiso 1 1 calc R U . . .
H15B H 0.753343 0.412732 0.589813 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7283(3) 0.36637(19) 0.7191(3) 0.0592(9) Uani 1 1 d . . . . .
H16A H 0.727546 0.311458 0.692832 0.071 Uiso 1 1 calc R U . . .
H16B H 0.779088 0.365852 0.787544 0.071 Uiso 1 1 calc R U . . .
O17 O 0.59718(17) 0.39201(11) 0.71571(14) 0.0429(5) Uani 1 1 d . . . . .
C18 C 0.5355(3) 0.3426(2) 0.7764(3) 0.0675(10) Uani 1 1 d . . . . .
H18A H 0.532484 0.287256 0.753322 0.101 Uiso 1 1 calc R U . . .
H18B H 0.445750 0.361700 0.773295 0.101 Uiso 1 1 calc R U . . .
H18C H 0.586101 0.345197 0.843954 0.101 Uiso 1 1 calc R U . . .
C19A C 0.8482(5) 0.5190(3) 0.7816(4) 0.0466(11) Uani 0.705(6) 1 d . . P A 1
H19A H 0.942722 0.508309 0.785805 0.056 Uiso 0.705(6) 1 calc R U P A 1
H19B H 0.816370 0.480527 0.824647 0.056 Uiso 0.705(6) 1 calc R U P A 1
C20A C 0.8318(5) 0.6028(3) 0.8162(3) 0.0596(14) Uani 0.705(6) 1 d . . P A 1
H20A H 0.879911 0.640676 0.782642 0.072 Uiso 0.705(6) 1 calc R U P A 1
H20B H 0.737555 0.617612 0.800153 0.072 Uiso 0.705(6) 1 calc R U P A 1
C21A C 0.8843(7) 0.6080(5) 0.9247(4) 0.089(2) Uani 0.705(6) 1 d . . P A 1
H21A H 0.824794 0.595172 0.964836 0.107 Uiso 0.705(6) 1 calc R U P A 1
C22A C 1.0122(9) 0.6299(6) 0.9726(11) 0.113(3) Uani 0.705(6) 1 d . . P A 1
H22A H 1.075390 0.643335 0.935761 0.135 Uiso 0.705(6) 1 calc R U P A 1
H22B H 1.035601 0.631380 1.041860 0.135 Uiso 0.705(6) 1 calc R U P A 1
C19B C 0.8048(13) 0.5425(9) 0.7950(10) 0.0466(11) Uani 0.295(6) 1 d . . P A 2
H19C H 0.777812 0.599295 0.793665 0.056 Uiso 0.295(6) 1 calc R U P A 2
H19D H 0.751526 0.512346 0.833005 0.056 Uiso 0.295(6) 1 calc R U P A 2
C20B C 0.9502(10) 0.5355(8) 0.8447(8) 0.061(3) Uani 0.295(6) 1 d . . P A 2
H20C H 1.003824 0.567488 0.808705 0.073 Uiso 0.295(6) 1 calc R U P A 2
H20D H 0.978537 0.479067 0.844711 0.073 Uiso 0.295(6) 1 calc R U P A 2
C21B C 0.9705(15) 0.5663(10) 0.9509(12) 0.081(5) Uani 0.295(6) 1 d D . P A 2
H21B H 0.993879 0.530078 1.003998 0.097 Uiso 0.295(6) 1 calc R U P A 2
C22B C 0.954(3) 0.6471(12) 0.968(3) 0.113(3) Uani 0.295(6) 1 d D . P A 2
H22C H 0.930972 0.683221 0.915349 0.135 Uiso 0.295(6) 1 calc R U P A 2
H22D H 0.966781 0.666089 1.033567 0.135 Uiso 0.295(6) 1 calc R U P A 2
F1 F 0.84574(16) 0.49038(11) 0.43106(16) 0.0597(5) Uani 1 1 d . . . . .
F2 F 0.72837(17) 0.58085(13) 0.34864(13) 0.0625(5) Uani 1 1 d . . . . .
F3 F 0.91497(15) 0.61123(11) 0.44214(14) 0.0566(5) Uani 1 1 d . . . . .
F4 F 0.6191(2) 0.69180(10) 0.44446(16) 0.0668(5) Uani 1 1 d . . . . .
F5 F 0.8035(2) 0.71635(11) 0.54282(17) 0.0698(6) Uani 1 1 d . . . . .
F6 F 0.63974(18) 0.67487(11) 0.59938(15) 0.0644(5) Uani 1 1 d . . . . .
H1 H 0.663(3) 0.3328(18) 0.440(2) 0.050 Uiso 1 1 d . . . . .
H2 H 0.442(3) 0.4902(18) 0.131(2) 0.050 Uiso 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.2921(17) . ?
Ca1 N1 2.301(2) . ?
Ca1 O1 2.3319(16) 3_666 ?
Ca1 O17 2.3975(18) 3_666 ?
Ca1 N2 2.587(2) 3_666 ?
Ca1 F6 3.036(2) 3_666 ?
Ca1 C15 3.151(3) 3_666 ?
Ca1 C11 3.206(2) 3_666 ?
Ca1 Si1 3.3552(9) . ?
Ca1 Si2 3.4158(11) . ?
Ca1 Ca1 3.6687(10) 3_666 ?
N1 Si1 1.677(3) . ?
N1 Si2 1.681(3) . ?
N2 C19A 1.443(5) . ?
N2 C14 1.477(3) . ?
N2 C15 1.483(4) . ?
N2 C19B 1.652(13) . ?
O1 C11 1.370(3) . ?
Si1 C2 1.868(3) . ?
Si1 C1 1.872(3) . ?
Si1 H1 1.53(3) . ?
Si2 C4 1.867(5) . ?
Si2 C3 1.867(5) . ?
Si2 H2 1.48(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C13 1.533(4) . ?
C11 C12 1.534(4) . ?
C11 C14 1.563(4) . ?
C12 F1 1.329(3) . ?
C12 F2 1.332(3) . ?
C12 F3 1.339(3) . ?
C13 F4 1.331(4) . ?
C13 F5 1.339(3) . ?
C13 F6 1.344(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.497(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O17 1.424(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O17 C18 1.438(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19A C20A 1.507(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.504(8) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.403(12) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C22A H22B 0.9500 . ?
C19B C20B 1.526(16) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.549(19) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.392(10) . ?
C21B H21B 0.9500 . ?
C22B H22C 0.9500 . ?
C22B H22D 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 Ca1 N1 116.13(7) . . ?
O1 Ca1 O1 74.99(6) . 3_666 ?
N1 Ca1 O1 132.94(7) . 3_666 ?
O1 Ca1 O17 100.66(6) . 3_666 ?
N1 Ca1 O17 111.18(8) . 3_666 ?
O1 Ca1 O17 110.94(6) 3_666 3_666 ?
O1 Ca1 N2 131.51(7) . 3_666 ?
N1 Ca1 N2 111.69(8) . 3_666 ?
O1 Ca1 N2 66.91(6) 3_666 3_666 ?
O17 Ca1 N2 68.20(7) 3_666 3_666 ?
O1 Ca1 F6 114.03(6) . 3_666 ?
N1 Ca1 F6 76.22(7) . 3_666 ?
O1 Ca1 F6 58.76(5) 3_666 3_666 ?
O17 Ca1 F6 137.00(6) 3_666 3_666 ?
N2 Ca1 F6 69.86(6) 3_666 3_666 ?
O1 Ca1 C15 109.87(8) . 3_666 ?
N1 Ca1 C15 132.95(9) . 3_666 ?
O1 Ca1 C15 67.98(7) 3_666 3_666 ?
O17 Ca1 C15 48.62(7) 3_666 3_666 ?
N2 Ca1 C15 27.80(8) 3_666 3_666 ?
F6 Ca1 C15 94.26(7) 3_666 3_666 ?
O1 Ca1 C11 97.08(6) . 3_666 ?
N1 Ca1 C11 119.69(8) . 3_666 ?
O1 Ca1 C11 22.26(6) 3_666 3_666 ?
O17 Ca1 C11 109.83(6) 3_666 3_666 ?
N2 Ca1 C11 50.37(7) 3_666 3_666 ?
F6 Ca1 C11 43.81(5) 3_666 3_666 ?
C15 Ca1 C11 61.43(7) 3_666 3_666 ?
O1 Ca1 Si1 97.77(4) . . ?
N1 Ca1 Si1 27.14(7) . . ?
O1 Ca1 Si1 111.07(4) 3_666 . ?
O17 Ca1 Si1 137.16(5) 3_666 . ?
N2 Ca1 Si1 122.94(6) 3_666 . ?
F6 Ca1 Si1 63.92(4) 3_666 . ?
C15 Ca1 Si1 150.38(7) 3_666 . ?
C11 Ca1 Si1 105.76(5) 3_666 . ?
O1 Ca1 Si2 128.08(5) . . ?
N1 Ca1 Si2 25.92(7) . . ?
O1 Ca1 Si2 149.96(5) 3_666 . ?
O17 Ca1 Si2 85.60(5) 3_666 . ?
N2 Ca1 Si2 98.92(6) 3_666 . ?
F6 Ca1 Si2 91.86(4) 3_666 . ?
C15 Ca1 Si2 112.17(7) 3_666 . ?
C11 Ca1 Si2 129.38(5) 3_666 . ?
Si1 Ca1 Si2 53.02(3) . . ?
O1 Ca1 Ca1 37.87(4) . 3_666 ?
N1 Ca1 Ca1 135.09(7) . 3_666 ?
O1 Ca1 Ca1 37.12(4) 3_666 3_666 ?
O17 Ca1 Ca1 110.04(5) 3_666 3_666 ?
N2 Ca1 Ca1 99.48(5) 3_666 3_666 ?
F6 Ca1 Ca1 85.68(4) 3_666 3_666 ?
C15 Ca1 Ca1 88.51(7) 3_666 3_666 ?
C11 Ca1 Ca1 59.25(5) 3_666 3_666 ?
Si1 Ca1 Ca1 108.24(2) . 3_666 ?
Si2 Ca1 Ca1 159.31(3) . 3_666 ?
Si1 N1 Si2 128.42(14) . . ?
Si1 N1 Ca1 114.09(12) . . ?
Si2 N1 Ca1 117.30(13) . . ?
C19A N2 C14 109.6(3) . . ?
C19A N2 C15 106.1(3) . . ?
C14 N2 C15 107.4(2) . . ?
C14 N2 C19B 114.0(6) . . ?
C15 N2 C19B 122.8(5) . . ?
C19A N2 Ca1 122.7(2) . 3_666 ?
C14 N2 Ca1 111.46(15) . 3_666 ?
C15 N2 Ca1 97.77(15) . 3_666 ?
C11 O1 Ca1 136.81(15) . . ?
C11 O1 Ca1 117.60(14) . 3_666 ?
Ca1 O1 Ca1 105.01(6) . 3_666 ?
N1 Si1 C2 115.12(16) . . ?
N1 Si1 C1 115.31(16) . . ?
C2 Si1 C1 105.36(16) . . ?
N1 Si1 Ca1 38.76(8) . . ?
C2 Si1 Ca1 125.17(12) . . ?
C1 Si1 Ca1 128.88(12) . . ?
N1 Si1 H1 110.9(11) . . ?
C2 Si1 H1 105.3(11) . . ?
C1 Si1 H1 103.8(11) . . ?
Ca1 Si1 H1 72.2(11) . . ?
N1 Si2 C4 114.4(2) . . ?
N1 Si2 C3 115.5(2) . . ?
C4 Si2 C3 107.5(3) . . ?
N1 Si2 Ca1 36.77(8) . . ?
C4 Si2 Ca1 118.3(2) . . ?
C3 Si2 Ca1 133.39(18) . . ?
N1 Si2 H2 107.7(11) . . ?
C4 Si2 H2 105.8(12) . . ?
C3 Si2 H2 105.2(12) . . ?
Ca1 Si2 H2 71.7(11) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C11 C13 107.45(19) . . ?
O1 C11 C12 109.3(2) . . ?
C13 C11 C12 109.7(2) . . ?
O1 C11 C14 114.3(2) . . ?
C13 C11 C14 108.7(2) . . ?
C12 C11 C14 107.3(2) . . ?
O1 C11 Ca1 40.14(10) . 3_666 ?
C13 C11 Ca1 94.83(14) . 3_666 ?
C12 C11 Ca1 147.13(16) . 3_666 ?
C14 C11 Ca1 83.98(13) . 3_666 ?
F1 C12 F2 105.8(2) . . ?
F1 C12 F3 106.8(2) . . ?
F2 C12 F3 107.5(2) . . ?
F1 C12 C11 110.8(2) . . ?
F2 C12 C11 112.1(2) . . ?
F3 C12 C11 113.4(2) . . ?
F4 C13 F5 106.9(2) . . ?
F4 C13 F6 107.6(2) . . ?
F5 C13 F6 106.6(2) . . ?
F4 C13 C11 112.7(2) . . ?
F5 C13 C11 114.5(2) . . ?
F6 C13 C11 108.3(2) . . ?
N2 C14 C11 112.5(2) . . ?
N2 C14 H14A 109.1 . . ?
C11 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N2 C15 C16 113.5(3) . . ?
N2 C15 Ca1 54.43(12) . 3_666 ?
C16 C15 Ca1 83.15(16) . 3_666 ?
N2 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
Ca1 C15 H15A 163.0 3_666 . ?
N2 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
Ca1 C15 H15B 78.3 3_666 . ?
H15A C15 H15B 107.7 . . ?
O17 C16 C15 109.5(2) . . ?
O17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C16 O17 C18 111.0(2) . . ?
C16 O17 Ca1 118.63(16) . 3_666 ?
C18 O17 Ca1 129.83(18) . 3_666 ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19A C20A 111.4(4) . . ?
N2 C19A H19A 109.4 . . ?
C20A C19A H19A 109.4 . . ?
N2 C19A H19B 109.4 . . ?
C20A C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C21A C20A C19A 109.9(5) . . ?
C21A C20A H20A 109.7 . . ?
C19A C20A H20A 109.7 . . ?
C21A C20A H20B 109.7 . . ?
C19A C20A H20B 109.7 . . ?
H20A C20A H20B 108.2 . . ?
C22A C21A C20A 126.5(7) . . ?
C22A C21A H21A 116.7 . . ?
C20A C21A H21A 116.7 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A H22B 120.0 . . ?
H22A C22A H22B 120.0 . . ?
C20B C19B N2 111.2(9) . . ?
C20B C19B H19C 109.4 . . ?
N2 C19B H19C 109.4 . . ?
C20B C19B H19D 109.4 . . ?
N2 C19B H19D 109.4 . . ?
H19C C19B H19D 108.0 . . ?
C19B C20B C21B 109.0(10) . . ?
C19B C20B H20C 109.9 . . ?
C21B C20B H20C 109.9 . . ?
C19B C20B H20D 109.9 . . ?
C21B C20B H20D 109.9 . . ?
H20C C20B H20D 108.3 . . ?
C22B C21B C20B 120(2) . . ?
C22B C21B H21B 120.1 . . ?
C20B C21B H21B 120.1 . . ?
C21B C22B H22C 120.0 . . ?
C21B C22B H22D 120.0 . . ?
H22C C22B H22D 120.0 . . ?
C13 F6 Ca1 107.31(15) . 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
Si2 N1 Si1 C2 -69.6(2) . . . . ?
Ca1 N1 Si1 C2 115.61(16) . . . . ?
Si2 N1 Si1 C1 53.5(2) . . . . ?
Ca1 N1 Si1 C1 -121.34(17) . . . . ?
Si2 N1 Si1 Ca1 174.8(3) . . . . ?
Si1 N1 Si2 C4 -69.6(3) . . . . ?
Ca1 N1 Si2 C4 105.1(3) . . . . ?
Si1 N1 Si2 C3 56.1(3) . . . . ?
Ca1 N1 Si2 C3 -129.3(2) . . . . ?
Si1 N1 Si2 Ca1 -174.7(3) . . . . ?
Ca1 O1 C11 C13 93.4(2) . . . . ?
Ca1 O1 C11 C13 -76.4(2) 3_666 . . . ?
Ca1 O1 C11 C12 -25.6(3) . . . . ?
Ca1 O1 C11 C12 164.69(15) 3_666 . . . ?
Ca1 O1 C11 C14 -145.9(2) . . . . ?
Ca1 O1 C11 C14 44.3(3) 3_666 . . . ?
Ca1 O1 C11 Ca1 169.7(3) . . . 3_666 ?
O1 C11 C12 F1 -65.1(3) . . . . ?
C13 C11 C12 F1 177.3(2) . . . . ?
C14 C11 C12 F1 59.4(3) . . . . ?
Ca1 C11 C12 F1 -46.9(4) 3_666 . . . ?
O1 C11 C12 F2 52.8(3) . . . . ?
C13 C11 C12 F2 -64.8(3) . . . . ?
C14 C11 C12 F2 177.4(2) . . . . ?
Ca1 C11 C12 F2 71.1(4) 3_666 . . . ?
O1 C11 C12 F3 174.8(2) . . . . ?
C13 C11 C12 F3 57.2(3) . . . . ?
C14 C11 C12 F3 -60.7(3) . . . . ?
Ca1 C11 C12 F3 -167.0(2) 3_666 . . . ?
O1 C11 C13 F4 -57.9(3) . . . . ?
C12 C11 C13 F4 60.9(3) . . . . ?
C14 C11 C13 F4 177.9(2) . . . . ?
Ca1 C11 C13 F4 -96.8(2) 3_666 . . . ?
O1 C11 C13 F5 179.7(2) . . . . ?
C12 C11 C13 F5 -61.6(3) . . . . ?
C14 C11 C13 F5 55.4(3) . . . . ?
Ca1 C11 C13 F5 140.7(2) 3_666 . . . ?
O1 C11 C13 F6 61.0(3) . . . . ?
C12 C11 C13 F6 179.7(2) . . . . ?
C14 C11 C13 F6 -63.3(3) . . . . ?
Ca1 C11 C13 F6 22.0(2) 3_666 . . . ?
C19A N2 C14 C11 -153.6(3) . . . . ?
C15 N2 C14 C11 91.5(3) . . . . ?
C19B N2 C14 C11 -128.9(5) . . . . ?
Ca1 N2 C14 C11 -14.5(3) 3_666 . . . ?
O1 C11 C14 N2 -16.1(3) . . . . ?
C13 C11 C14 N2 103.9(3) . . . . ?
C12 C11 C14 N2 -137.5(2) . . . . ?
Ca1 C11 C14 N2 10.9(2) 3_666 . . . ?
C19A N2 C15 C16 65.5(3) . . . . ?
C14 N2 C15 C16 -177.3(2) . . . . ?
C19B N2 C15 C16 47.5(6) . . . . ?
Ca1 N2 C15 C16 -61.9(3) 3_666 . . . ?
C19A N2 C15 Ca1 127.3(3) . . . 3_666 ?
C14 N2 C15 Ca1 -115.46(19) . . . 3_666 ?
C19B N2 C15 Ca1 109.4(6) . . . 3_666 ?
N2 C15 C16 O17 49.0(4) . . . . ?
Ca1 C15 C16 O17 2.8(3) 3_666 . . . ?
C15 C16 O17 C18 -176.7(3) . . . . ?
C15 C16 O17 Ca1 -4.2(4) . . . 3_666 ?
C14 N2 C19A C20A 68.5(4) . . . . ?
C15 N2 C19A C20A -175.8(3) . . . . ?
Ca1 N2 C19A C20A -65.2(4) 3_666 . . . ?
N2 C19A C20A C21A 168.6(4) . . . . ?
C19A C20A C21A C22A 92.5(10) . . . . ?
C14 N2 C19B C20B -66.4(11) . . . . ?
C15 N2 C19B C20B 66.1(12) . . . . ?
Ca1 N2 C19B C20B 173.5(9) 3_666 . . . ?
N2 C19B C20B C21B -178.0(10) . . . . ?
C19B C20B C21B C22B -68(2) . . . . ?
F4 C13 F6 Ca1 97.7(2) . . . 3_666 ?
F5 C13 F6 Ca1 -147.97(18) . . . 3_666 ?
C11 C13 F6 Ca1 -24.4(2) . . . 3_666 ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SR684                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SR690
_database_code_depnum_ccdc_archive 'CCDC 1570852'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H60 F12 N4 O4 Si4 Sr2'
_chemical_formula_sum            'C30 H60 F12 N4 O4 Si4 Sr2'
_chemical_formula_weight         1056.42
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   10.5669(6)
_cell_length_b                   17.1007(9)
_cell_length_c                   13.9454(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.799(2)
_cell_angle_gamma                90
_cell_volume                     2457.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6871
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.40
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1080
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_T_max  0.810

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1001
_diffrn_reflns_av_uneti/neti     0.0726
_diffrn_reflns_number            25392
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5625
_reflns_number_gt                3892
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+1.2992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5625
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.610
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.086

#...............................................................................
# .RES SHELXL file: SR690.res
# .HKL SHELXL file: SR690.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Si Si 0.0817 0.0704 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.51743(3) 0.48335(2) 0.64180(2) 0.02563(10) Uani 1 1 d . . . . .
N1 N 0.4234(3) 0.3892(2) 0.7387(2) 0.0434(8) Uani 1 1 d . . . . .
O1 O 0.36975(19) 0.53109(13) 0.49419(16) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.2587(3) 0.5749(2) 0.4773(2) 0.0303(8) Uani 1 1 d . . . . .
C2 C 0.1924(3) 0.5643(3) 0.5633(3) 0.0395(9) Uani 1 1 d . . . . .
C3 C 0.2996(4) 0.6604(2) 0.4713(3) 0.0432(10) Uani 1 1 d . . . . .
C4 C 0.1582(3) 0.5537(3) 0.3805(3) 0.0446(10) Uani 1 1 d . . . . .
H4A H 0.085692 0.524044 0.397406 0.054 Uiso 1 1 calc R U . . .
H4B H 0.122126 0.602522 0.347152 0.054 Uiso 1 1 calc R U . . .
N5 N 0.2153(3) 0.5071(2) 0.3126(2) 0.0392(8) Uani 1 1 d . . . . .
C6 C 0.2004(4) 0.4237(3) 0.3348(4) 0.0573(12) Uani 1 1 d . . . . .
H6A H 0.106707 0.411756 0.324944 0.069 Uiso 1 1 calc R U . . .
H6B H 0.240713 0.414392 0.405014 0.069 Uiso 1 1 calc R U . . .
C7 C 0.2596(4) 0.3684(3) 0.2733(4) 0.0607(13) Uani 1 1 d . . . . .
H7A H 0.255035 0.314199 0.297337 0.073 Uiso 1 1 calc R U . . .
H7B H 0.210647 0.370652 0.204077 0.073 Uiso 1 1 calc R U . . .
O8 O 0.3909(2) 0.38930(15) 0.27898(19) 0.0404(6) Uani 1 1 d . . . . .
C9 C 0.4504(5) 0.3381(3) 0.2215(4) 0.0628(14) Uani 1 1 d . . . . .
H9A H 0.452671 0.284959 0.248172 0.094 Uiso 1 1 calc R U . . .
H9B H 0.539072 0.355820 0.223396 0.094 Uiso 1 1 calc R U . . .
H9C H 0.400276 0.338236 0.153341 0.094 Uiso 1 1 calc R U . . .
C10A C 0.1433(6) 0.5199(4) 0.2128(5) 0.0465(16) Uani 0.727(6) 1 d . . P A 1
H10A H 0.049431 0.513213 0.209707 0.056 Uiso 0.727(6) 1 calc R U P A 1
H10B H 0.169498 0.480545 0.168857 0.056 Uiso 0.727(6) 1 calc R U P A 1
C11A C 0.1676(6) 0.6012(4) 0.1775(4) 0.0571(16) Uani 0.727(6) 1 d . . P A 1
H11A H 0.126997 0.640389 0.213468 0.069 Uiso 0.727(6) 1 calc R U P A 1
H11B H 0.262135 0.611431 0.191753 0.069 Uiso 0.727(6) 1 calc R U P A 1
C12A C 0.1132(8) 0.6092(6) 0.0701(6) 0.088(3) Uani 0.727(6) 1 d . . P A 1
H12A H 0.167891 0.591752 0.028808 0.106 Uiso 0.727(6) 1 calc R U P A 1
C13A C -0.0042(10) 0.6381(7) 0.0227(8) 0.090(3) Uani 0.727(6) 1 d . . P A 1
H13A H -0.063756 0.656641 0.059466 0.108 Uiso 0.727(6) 1 calc R U P A 1
H13B H -0.026403 0.639784 -0.047105 0.108 Uiso 0.727(6) 1 calc R U P A 1
C10B C 0.1920(17) 0.5453(14) 0.2001(14) 0.0465(16) Uani 0.273(6) 1 d . . P A 2
H10C H 0.221313 0.600456 0.204967 0.056 Uiso 0.273(6) 1 calc R U P A 2
H10D H 0.244795 0.516316 0.161554 0.056 Uiso 0.273(6) 1 calc R U P A 2
C11B C 0.0503(16) 0.5419(11) 0.1473(11) 0.0571(16) Uani 0.273(6) 1 d . . P A 2
H11C H 0.019976 0.486940 0.143206 0.069 Uiso 0.273(6) 1 calc R U P A 2
H11D H -0.002715 0.572141 0.184460 0.069 Uiso 0.273(6) 1 calc R U P A 2
C12B C 0.034(2) 0.5749(19) 0.0461(17) 0.088(3) Uani 0.273(6) 1 d . . P A 2
H12B H 0.017321 0.542773 -0.010873 0.106 Uiso 0.273(6) 1 calc R U P A 2
C13B C 0.046(3) 0.661(2) 0.040(3) 0.090(3) Uani 0.273(6) 1 d . . P A 2
H13C H 0.063304 0.691604 0.098446 0.108 Uiso 0.273(6) 1 calc R U P A 2
H13D H 0.037121 0.685741 -0.022122 0.108 Uiso 0.273(6) 1 calc R U P A 2
C14 C 0.3033(7) 0.4539(5) 0.8983(5) 0.109(2) Uani 1 1 d . . . . .
H14A H 0.256624 0.492555 0.851678 0.164 Uiso 1 1 calc R U . . .
H14B H 0.330819 0.478072 0.963370 0.164 Uiso 1 1 calc R U . . .
H14C H 0.246019 0.409573 0.902367 0.164 Uiso 1 1 calc R U . . .
C15 C 0.5354(6) 0.3470(4) 0.9489(4) 0.098(2) Uani 1 1 d . . . . .
H15A H 0.473560 0.307340 0.960539 0.146 Uiso 1 1 calc R U . . .
H15B H 0.571882 0.374439 1.010524 0.146 Uiso 1 1 calc R U . . .
H15C H 0.605463 0.321660 0.924701 0.146 Uiso 1 1 calc R U . . .
C16 C 0.1637(4) 0.3150(3) 0.6835(5) 0.0773(17) Uani 1 1 d . . . . .
H16A H 0.157096 0.293147 0.747185 0.116 Uiso 1 1 calc R U . . .
H16B H 0.114218 0.282395 0.630481 0.116 Uiso 1 1 calc R U . . .
H16C H 0.128513 0.368260 0.677277 0.116 Uiso 1 1 calc R U . . .
C17 C 0.4010(5) 0.2172(3) 0.7061(4) 0.0678(14) Uani 1 1 d . . . . .
H17A H 0.490079 0.214190 0.696768 0.102 Uiso 1 1 calc R U . . .
H17B H 0.346601 0.179244 0.663023 0.102 Uiso 1 1 calc R U . . .
H17C H 0.400375 0.205499 0.774782 0.102 Uiso 1 1 calc R U . . .
Si1 Si 0.45014(14) 0.41867(9) 0.85530(10) 0.0611(4) Uani 1 1 d . . . . .
Si2 Si 0.33626(11) 0.31739(7) 0.67525(9) 0.0445(3) Uani 1 1 d . . . . .
F1 F 0.2751(2) 0.57756(16) 0.65002(16) 0.0531(6) Uani 1 1 d . . . . .
F2 F 0.1516(2) 0.49068(15) 0.5673(2) 0.0550(6) Uani 1 1 d . . . . .
F3 F 0.0899(2) 0.61049(16) 0.55924(18) 0.0575(7) Uani 1 1 d . . . . .
F4 F 0.3830(3) 0.68417(14) 0.55202(19) 0.0614(7) Uani 1 1 d . . . . .
F5 F 0.2012(3) 0.71166(15) 0.4549(2) 0.0685(8) Uani 1 1 d . . . . .
F6 F 0.3596(2) 0.66792(15) 0.39653(18) 0.0568(7) Uani 1 1 d . . . . .
H1 H 0.531(4) 0.485(2) 0.865(3) 0.050 Uiso 1 1 d . . . . .
H2 H 0.316(4) 0.323(2) 0.558(3) 0.050 Uiso 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 2.432(2) . ?
Sr1 N1 2.450(3) . ?
Sr1 O1 2.466(2) 3_666 ?
Sr1 O8 2.535(2) 3_666 ?
Sr1 N5 2.759(3) 3_666 ?
Sr1 F6 2.996(3) 3_666 ?
Sr1 F1 3.049(2) . ?
Sr1 C1 3.330(3) 3_666 ?
Sr1 C6 3.331(4) 3_666 ?
Sr1 C10B 3.396(18) 3_666 ?
Sr1 Si1 3.3958(13) . ?
Sr1 Si2 3.5117(12) . ?
N1 Si2 1.666(3) . ?
N1 Si1 1.666(4) . ?
O1 C1 1.368(4) . ?
C1 C2 1.528(5) . ?
C1 C3 1.531(5) . ?
C1 C4 1.564(5) . ?
C2 F3 1.332(4) . ?
C2 F2 1.336(5) . ?
C2 F1 1.344(4) . ?
C3 F4 1.331(4) . ?
C3 F5 1.341(4) . ?
C3 F6 1.341(5) . ?
C4 N5 1.466(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 C10A 1.448(6) . ?
N5 C6 1.475(6) . ?
N5 C10B 1.67(2) . ?
C6 C7 1.504(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O8 1.417(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C9 1.424(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A C11A 1.515(10) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.487(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.363(14) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C13A H13B 0.9500 . ?
C10B C11B 1.52(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.49(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.48(5) . ?
C12B H12B 0.9500 . ?
C13B H13C 0.9500 . ?
C13B H13D 0.9500 . ?
C14 Si1 1.883(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.870(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.853(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si2 1.859(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Si1 H1 1.41(4) . ?
Si2 H2 1.60(4) . ?

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 N1 115.14(9) . . ?
O1 Sr1 O1 73.23(8) . 3_666 ?
N1 Sr1 O1 133.04(10) . 3_666 ?
O1 Sr1 O8 101.08(8) . 3_666 ?
N1 Sr1 O8 119.15(10) . 3_666 ?
O1 Sr1 O8 102.58(8) 3_666 3_666 ?
O1 Sr1 N5 127.39(9) . 3_666 ?
N1 Sr1 N5 115.57(10) . 3_666 ?
O1 Sr1 N5 62.52(8) 3_666 3_666 ?
O8 Sr1 N5 64.89(9) 3_666 3_666 ?
O1 Sr1 F6 111.17(7) . 3_666 ?
N1 Sr1 F6 77.03(9) . 3_666 ?
O1 Sr1 F6 58.24(7) 3_666 3_666 ?
O8 Sr1 F6 132.88(7) 3_666 3_666 ?
N5 Sr1 F6 68.29(8) 3_666 3_666 ?
O1 Sr1 F1 57.84(7) . . ?
N1 Sr1 F1 83.11(9) . . ?
O1 Sr1 F1 129.42(6) 3_666 . ?
O8 Sr1 F1 76.87(7) 3_666 . ?
N5 Sr1 F1 141.75(8) 3_666 . ?
F6 Sr1 F1 149.78(7) 3_666 . ?
O1 Sr1 C1 94.12(8) . 3_666 ?
N1 Sr1 C1 119.86(10) . 3_666 ?
O1 Sr1 C1 21.34(7) 3_666 3_666 ?
O8 Sr1 C1 103.25(8) 3_666 3_666 ?
N5 Sr1 C1 47.83(9) 3_666 3_666 ?
F6 Sr1 C1 42.98(8) 3_666 3_666 ?
F1 Sr1 C1 150.73(7) . 3_666 ?
O1 Sr1 C6 108.38(11) . 3_666 ?
N1 Sr1 C6 136.35(12) . 3_666 ?
O1 Sr1 C6 63.14(10) 3_666 3_666 ?
O8 Sr1 C6 45.57(10) 3_666 3_666 ?
N5 Sr1 C6 25.91(11) 3_666 3_666 ?
F6 Sr1 C6 90.88(9) 3_666 3_666 ?
F1 Sr1 C6 119.03(10) . 3_666 ?
C1 Sr1 C6 58.14(10) 3_666 3_666 ?
O1 Sr1 C10B 156.4(4) . 3_666 ?
N1 Sr1 C10B 88.1(4) . 3_666 ?
O1 Sr1 C10B 87.9(3) 3_666 3_666 ?
O8 Sr1 C10B 68.8(4) 3_666 3_666 ?
N5 Sr1 C10B 29.1(3) 3_666 3_666 ?
F6 Sr1 C10B 68.0(4) 3_666 3_666 ?
F1 Sr1 C10B 134.3(4) . 3_666 ?
C1 Sr1 C10B 68.9(4) 3_666 3_666 ?
C6 Sr1 C10B 49.0(4) 3_666 3_666 ?
O1 Sr1 Si1 129.17(6) . . ?
N1 Sr1 Si1 27.52(8) . . ?
O1 Sr1 Si1 150.75(6) 3_666 . ?
O8 Sr1 Si1 91.82(7) 3_666 . ?
N5 Sr1 Si1 102.69(7) 3_666 . ?
F6 Sr1 Si1 93.35(5) 3_666 . ?
F1 Sr1 Si1 78.37(5) . . ?
C1 Sr1 Si1 130.51(7) 3_666 . ?
C6 Sr1 Si1 115.24(9) 3_666 . ?
C10B Sr1 Si1 73.7(3) 3_666 . ?
O1 Sr1 Si2 96.73(5) . . ?
N1 Sr1 Si2 25.27(8) . . ?
O1 Sr1 Si2 113.07(6) 3_666 . ?
O8 Sr1 Si2 143.45(7) 3_666 . ?
N5 Sr1 Si2 125.29(7) 3_666 . ?
F6 Sr1 Si2 66.21(5) 3_666 . ?
F1 Sr1 Si2 86.27(5) . . ?
C1 Sr1 Si2 107.02(7) 3_666 . ?
C6 Sr1 Si2 151.07(9) 3_666 . ?
C10B Sr1 Si2 103.8(4) 3_666 . ?
Si1 Sr1 Si2 52.71(3) . . ?
Si2 N1 Si1 134.1(2) . . ?
Si2 N1 Sr1 115.83(16) . . ?
Si1 N1 Sr1 109.71(16) . . ?
C1 O1 Sr1 134.0(2) . . ?
C1 O1 Sr1 117.68(19) . 3_666 ?
Sr1 O1 Sr1 106.76(8) . 3_666 ?
O1 C1 C2 108.9(3) . . ?
O1 C1 C3 106.9(3) . . ?
C2 C1 C3 109.9(3) . . ?
O1 C1 C4 114.4(3) . . ?
C2 C1 C4 108.0(3) . . ?
C3 C1 C4 108.7(3) . . ?
O1 C1 Sr1 40.98(14) . 3_666 ?
C2 C1 Sr1 148.8(2) . 3_666 ?
C3 C1 Sr1 91.0(2) . 3_666 ?
C4 C1 Sr1 85.50(19) . 3_666 ?
F3 C2 F2 107.1(3) . . ?
F3 C2 F1 107.4(3) . . ?
F2 C2 F1 105.8(3) . . ?
F3 C2 C1 113.9(3) . . ?
F2 C2 C1 110.7(3) . . ?
F1 C2 C1 111.5(3) . . ?
F4 C3 F5 106.7(3) . . ?
F4 C3 F6 106.8(3) . . ?
F5 C3 F6 106.7(3) . . ?
F4 C3 C1 112.8(3) . . ?
F5 C3 C1 114.6(3) . . ?
F6 C3 C1 108.8(3) . . ?
N5 C4 C1 112.7(3) . . ?
N5 C4 H4A 109.1 . . ?
C1 C4 H4A 109.1 . . ?
N5 C4 H4B 109.1 . . ?
C1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C10A N5 C4 109.5(4) . . ?
C10A N5 C6 106.9(4) . . ?
C4 N5 C6 108.2(3) . . ?
C4 N5 C10B 113.4(8) . . ?
C6 N5 C10B 125.2(8) . . ?
C10A N5 Sr1 120.4(3) . 3_666 ?
C4 N5 Sr1 111.5(2) . 3_666 ?
C6 N5 Sr1 99.3(2) . 3_666 ?
N5 C6 C7 114.3(4) . . ?
N5 C6 Sr1 54.83(17) . 3_666 ?
C7 C6 Sr1 83.1(2) . 3_666 ?
N5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
Sr1 C6 H6A 163.3 3_666 . ?
N5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
Sr1 C6 H6B 78.5 3_666 . ?
H6A C6 H6B 107.6 . . ?
O8 C7 C6 109.6(3) . . ?
O8 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
O8 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C7 O8 C9 111.2(3) . . ?
C7 O8 Sr1 121.1(2) . 3_666 ?
C9 O8 Sr1 126.8(2) . 3_666 ?
O8 C9 H9A 109.5 . . ?
O8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10A C11A 111.1(5) . . ?
N5 C10A H10A 109.4 . . ?
C11A C10A H10A 109.4 . . ?
N5 C10A H10B 109.4 . . ?
C11A C10A H10B 109.4 . . ?
H10A C10A H10B 108.0 . . ?
C12A C11A C10A 110.9(6) . . ?
C12A C11A H11A 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
C13A C12A C11A 129.0(9) . . ?
C13A C12A H12A 115.5 . . ?
C11A C12A H12A 115.5 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A H13B 120.0 . . ?
H13A C13A H13B 120.0 . . ?
C11B C10B N5 111.5(14) . . ?
N5 C10B Sr1 53.7(5) . 3_666 ?
C11B C10B H10C 109.3 . . ?
N5 C10B H10C 109.3 . . ?
Sr1 C10B H10C 82.5 3_666 . ?
C11B C10B H10D 109.3 . . ?
N5 C10B H10D 109.3 . . ?
Sr1 C10B H10D 75.1 3_666 . ?
H10C C10B H10D 108.0 . . ?
C12B C11B C10B 109.7(17) . . ?
C12B C11B H11C 109.7 . . ?
C10B C11B H11C 109.7 . . ?
C12B C11B H11D 109.7 . . ?
C10B C11B H11D 109.7 . . ?
H11C C11B H11D 108.2 . . ?
C13B C12B C11B 116(3) . . ?
C13B C12B H12B 122.1 . . ?
C11B C12B H12B 122.1 . . ?
C12B C13B H13C 120.0 . . ?
C12B C13B H13D 120.0 . . ?
H13C C13B H13D 120.0 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 Si1 C15 115.7(3) . . ?
N1 Si1 C14 115.8(3) . . ?
C15 Si1 C14 106.9(3) . . ?
N1 Si1 Sr1 42.78(11) . . ?
C15 Si1 Sr1 131.6(2) . . ?
C14 Si1 Sr1 121.5(3) . . ?
N1 Si1 H1 107.8(16) . . ?
C15 Si1 H1 105.9(16) . . ?
C14 Si1 H1 103.6(17) . . ?
Sr1 Si1 H1 65.3(16) . . ?
N1 Si2 C16 114.8(2) . . ?
N1 Si2 C17 115.1(2) . . ?
C16 Si2 C17 106.4(2) . . ?
N1 Si2 Sr1 38.90(11) . . ?
C16 Si2 Sr1 126.79(18) . . ?
C17 Si2 Sr1 126.29(17) . . ?
N1 Si2 H2 115.2(14) . . ?
C16 Si2 H2 99.0(14) . . ?
C17 Si2 H2 104.7(14) . . ?
Sr1 Si2 H2 76.4(14) . . ?
C2 F1 Sr1 105.1(2) . . ?
C3 F6 Sr1 110.7(2) . 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
Sr1 O1 C1 C2 -26.3(4) . . . . ?
Sr1 O1 C1 C2 170.0(2) 3_666 . . . ?
Sr1 O1 C1 C3 92.4(3) . . . . ?
Sr1 O1 C1 C3 -71.3(3) 3_666 . . . ?
Sr1 O1 C1 C4 -147.2(3) . . . . ?
Sr1 O1 C1 C4 49.1(4) 3_666 . . . ?
Sr1 O1 C1 Sr1 163.7(3) . . . 3_666 ?
O1 C1 C2 F3 173.7(3) . . . . ?
C3 C1 C2 F3 56.9(4) . . . . ?
C4 C1 C2 F3 -61.5(4) . . . . ?
Sr1 C1 C2 F3 -173.7(3) 3_666 . . . ?
O1 C1 C2 F2 -65.6(3) . . . . ?
C3 C1 C2 F2 177.6(3) . . . . ?
C4 C1 C2 F2 59.2(4) . . . . ?
Sr1 C1 C2 F2 -52.9(5) 3_666 . . . ?
O1 C1 C2 F1 51.9(4) . . . . ?
C3 C1 C2 F1 -64.9(4) . . . . ?
C4 C1 C2 F1 176.7(3) . . . . ?
Sr1 C1 C2 F1 64.6(6) 3_666 . . . ?
O1 C1 C3 F4 -57.6(4) . . . . ?
C2 C1 C3 F4 60.5(4) . . . . ?
C4 C1 C3 F4 178.4(3) . . . . ?
Sr1 C1 C3 F4 -96.0(3) 3_666 . . . ?
O1 C1 C3 F5 -179.9(3) . . . . ?
C2 C1 C3 F5 -61.9(4) . . . . ?
C4 C1 C3 F5 56.1(4) . . . . ?
Sr1 C1 C3 F5 141.7(3) 3_666 . . . ?
O1 C1 C3 F6 60.8(4) . . . . ?
C2 C1 C3 F6 178.8(3) . . . . ?
C4 C1 C3 F6 -63.2(4) . . . . ?
Sr1 C1 C3 F6 22.4(3) 3_666 . . . ?
O1 C1 C4 N5 -16.2(5) . . . . ?
C2 C1 C4 N5 -137.7(4) . . . . ?
C3 C1 C4 N5 103.1(4) . . . . ?
Sr1 C1 C4 N5 13.6(3) 3_666 . . . ?
C1 C4 N5 C10A -153.4(4) . . . . ?
C1 C4 N5 C6 90.4(4) . . . . ?
C1 C4 N5 C10B -126.1(8) . . . . ?
C1 C4 N5 Sr1 -17.7(4) . . . 3_666 ?
C10A N5 C6 C7 64.5(5) . . . . ?
C4 N5 C6 C7 -177.7(3) . . . . ?
C10B N5 C6 C7 44.3(9) . . . . ?
Sr1 N5 C6 C7 -61.3(4) 3_666 . . . ?
C10A N5 C6 Sr1 125.8(4) . . . 3_666 ?
C4 N5 C6 Sr1 -116.3(3) . . . 3_666 ?
C10B N5 C6 Sr1 105.6(9) . . . 3_666 ?
N5 C6 C7 O8 52.8(5) . . . . ?
Sr1 C6 C7 O8 6.5(3) 3_666 . . . ?
C6 C7 O8 C9 180.0(4) . . . . ?
C6 C7 O8 Sr1 -10.0(5) . . . 3_666 ?
C4 N5 C10A C11A 71.0(6) . . . . ?
C6 N5 C10A C11A -172.1(5) . . . . ?
Sr1 N5 C10A C11A -60.2(6) 3_666 . . . ?
N5 C10A C11A C12A 169.8(6) . . . . ?
C10A C11A C12A C13A 95.1(13) . . . . ?
C4 N5 C10B C11B -68.4(16) . . . . ?
C6 N5 C10B C11B 67.8(18) . . . . ?
Sr1 N5 C10B C11B 174.5(14) 3_666 . . . ?
C4 N5 C10B Sr1 117.1(4) . . . 3_666 ?
C6 N5 C10B Sr1 -106.7(6) . . . 3_666 ?
N5 C10B C11B C12B -178.7(18) . . . . ?
Sr1 C10B C11B C12B -162(5) 3_666 . . . ?
C10B C11B C12B C13B -73(3) . . . . ?
Si2 N1 Si1 C15 63.4(4) . . . . ?
Sr1 N1 Si1 C15 -124.3(2) . . . . ?
Si2 N1 Si1 C14 -62.9(4) . . . . ?
Sr1 N1 Si1 C14 109.4(3) . . . . ?
Si2 N1 Si1 Sr1 -172.3(4) . . . . ?
Si1 N1 Si2 C16 53.4(4) . . . . ?
Sr1 N1 Si2 C16 -118.6(2) . . . . ?
Si1 N1 Si2 C17 -70.6(4) . . . . ?
Sr1 N1 Si2 C17 117.4(2) . . . . ?
Si1 N1 Si2 Sr1 172.0(4) . . . . ?
F3 C2 F1 Sr1 -173.8(2) . . . . ?
F2 C2 F1 Sr1 72.1(3) . . . . ?
C1 C2 F1 Sr1 -48.4(3) . . . . ?
F4 C3 F6 Sr1 95.2(3) . . . 3_666 ?
F5 C3 F6 Sr1 -151.0(2) . . . 3_666 ?
C1 C3 F6 Sr1 -26.9(3) . . . 3_666 ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SR690                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SR702
_database_code_depnum_ccdc_archive 'CCDC 1570853'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C22 H36 F12 N2 O6 Sr2, 2(C36 H2 B2 F30 N), 2(C H2 Cl2)'
_chemical_formula_sum            'C96 H44 B4 Cl4 F72 N4 O6 Sr2'
_chemical_formula_weight         3077.63
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8244(12)
_cell_length_b                   14.3892(14)
_cell_length_c                   31.655(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.679(3)
_cell_angle_gamma                90
_cell_volume                     5374.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.15
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3016
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.975

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1405
_diffrn_reflns_av_uneti/neti     0.2689
_diffrn_reflns_number            39315
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_reflns_number_total             12066
_reflns_number_gt                6574
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+28.3255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12066
_refine_ls_number_parameters     824
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2312
_refine_ls_wR_factor_gt          0.1961
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.889
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.124

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.09323(6) 0.88822(5) 0.49862(2) 0.0336(2) Uani 1 1 d D . . . .
O1 O -0.0960(4) 0.9438(3) 0.50887(14) 0.0338(11) Uani 1 1 d . . . . .
C2 C -0.1793(6) 0.8786(5) 0.5098(2) 0.0345(16) Uani 1 1 d . . . . .
C3 C -0.2897(6) 0.9272(5) 0.5192(2) 0.0381(17) Uani 1 1 d . . . . .
F4 F -0.2832(4) 0.9620(4) 0.55864(14) 0.0573(13) Uani 1 1 d . . . . .
F5 F -0.3811(4) 0.8738(4) 0.5153(2) 0.0728(16) Uani 1 1 d . . . . .
F6 F -0.3086(5) 1.0014(4) 0.49443(15) 0.0681(16) Uani 1 1 d . . . . .
C7 C -0.1924(7) 0.8306(6) 0.4667(3) 0.050(2) Uani 1 1 d . . . . .
F8 F -0.2584(5) 0.7561(4) 0.4654(2) 0.087(2) Uani 1 1 d . . . . .
F9 F -0.2334(5) 0.8881(4) 0.43602(14) 0.0726(17) Uani 1 1 d . . . . .
F10 F -0.0914(4) 0.8034(3) 0.45501(15) 0.0580(13) Uani 1 1 d . . . . .
C11 C -0.1552(7) 0.8054(6) 0.5454(3) 0.051(2) Uani 1 1 d . . . . .
H11A H -0.170934 0.833648 0.572880 0.061 Uiso 1 1 calc R U . . .
H11B H -0.207773 0.752415 0.540398 0.061 Uiso 1 1 calc R U . . .
N12 N -0.0368(5) 0.7697(4) 0.5480(2) 0.0424(16) Uani 1 1 d . . . . .
C13 C -0.0373(8) 0.6711(6) 0.5366(4) 0.074(3) Uani 1 1 d . . . . .
H13A H -0.083257 0.663210 0.509549 0.088 Uiso 1 1 calc R U . . .
H13B H -0.075142 0.635941 0.558545 0.088 Uiso 1 1 calc R U . . .
C14 C 0.0780(9) 0.6289(7) 0.5318(4) 0.082(3) Uani 1 1 d . . . . .
H14A H 0.068366 0.563076 0.523208 0.098 Uiso 1 1 calc R U . . .
H14B H 0.121356 0.630102 0.559600 0.098 Uiso 1 1 calc R U . . .
C15 C 0.1471(9) 0.6798(7) 0.4989(3) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.115915 0.685070 0.470584 0.082 Uiso 1 1 calc R U . . .
C16 C 0.2507(9) 0.7171(8) 0.5091(3) 0.077(3) Uani 1 1 d . . . . .
H16A H 0.283239 0.712512 0.537246 0.092 Uiso 1 1 calc R U . . .
H16B H 0.290733 0.747870 0.488072 0.092 Uiso 1 1 calc R U . . .
C17 C 0.0119(9) 0.7842(9) 0.5925(3) 0.077(3) Uani 1 1 d . . . . .
H17A H -0.046495 0.767714 0.612266 0.093 Uiso 1 1 calc R U . . .
H17B H 0.076361 0.740889 0.597883 0.093 Uiso 1 1 calc R U . . .
C18 C 0.0503(9) 0.8763(9) 0.6017(3) 0.080(4) Uani 1 1 d . . . . .
H18A H -0.012748 0.920626 0.595717 0.097 Uiso 1 1 calc R U . . .
H18B H 0.074659 0.881186 0.632162 0.097 Uiso 1 1 calc R U . . .
O19 O 0.1422(5) 0.8999(5) 0.57704(18) 0.0660(18) Uani 1 1 d . . . . .
C20 C 0.2423(9) 0.9097(9) 0.5996(3) 0.088(4) Uani 1 1 d . . . . .
H20A H 0.242783 0.968540 0.615193 0.132 Uiso 1 1 calc R U . . .
H20B H 0.303997 0.909488 0.580403 0.132 Uiso 1 1 calc R U . . .
H20C H 0.252628 0.858012 0.619689 0.132 Uiso 1 1 calc R U . . .
O21 O 0.1349(6) 0.8583(4) 0.42084(17) 0.0569(16) Uani 1 1 d D . . . .
H21A H 0.135(7) 0.811(3) 0.4037(16) 0.068 Uiso 1 1 d D U . . .
H21B H 0.087(6) 0.897(5) 0.4089(14) 0.068 Uiso 1 1 d D U . . .
N100 N 0.5997(4) 0.6154(4) 0.31849(17) 0.0261(12) Uani 1 1 d . . . . .
H10A H 0.650057 0.653970 0.332570 0.031 Uiso 1 1 calc R U . . .
H10B H 0.588232 0.639983 0.292082 0.031 Uiso 1 1 calc R U . . .
B101 B 0.6731(6) 0.5204(5) 0.3111(2) 0.0223(15) Uani 1 1 d . . . . .
C101 C 0.6006(5) 0.4284(4) 0.32215(18) 0.0213(13) Uani 1 1 d . . . . .
C102 C 0.5042(5) 0.4035(4) 0.29734(18) 0.0243(14) Uani 1 1 d . . . . .
F102 F 0.4709(3) 0.4570(2) 0.26377(10) 0.0275(8) Uani 1 1 d . . . . .
C103 C 0.4365(6) 0.3281(5) 0.3041(2) 0.0288(15) Uani 1 1 d . . . . .
F103 F 0.3443(3) 0.3088(3) 0.27861(12) 0.0406(10) Uani 1 1 d . . . . .
C104 C 0.4630(6) 0.2709(4) 0.3387(2) 0.0301(16) Uani 1 1 d . . . . .
F104 F 0.3975(4) 0.1982(3) 0.34646(14) 0.0500(12) Uani 1 1 d . . . . .
C105 C 0.5551(6) 0.2943(5) 0.3651(2) 0.0313(16) Uani 1 1 d . . . . .
F105 F 0.5771(4) 0.2434(3) 0.40030(13) 0.0509(12) Uani 1 1 d . . . . .
C106 C 0.6212(5) 0.3694(4) 0.35630(18) 0.0216(13) Uani 1 1 d . . . . .
F106 F 0.7086(3) 0.3855(3) 0.38556(11) 0.0324(9) Uani 1 1 d . . . . .
C111 C 0.7117(5) 0.5242(4) 0.26093(18) 0.0209(13) Uani 1 1 d . . . . .
C112 C 0.7060(5) 0.4527(4) 0.23172(19) 0.0239(14) Uani 1 1 d . . . . .
F112 F 0.6634(3) 0.3686(2) 0.24094(11) 0.0326(9) Uani 1 1 d . . . . .
C113 C 0.7449(6) 0.4607(5) 0.19161(19) 0.0289(15) Uani 1 1 d . . . . .
F113 F 0.7394(3) 0.3872(3) 0.16462(11) 0.0407(10) Uani 1 1 d . . . . .
C114 C 0.7933(5) 0.5421(5) 0.17927(19) 0.0321(17) Uani 1 1 d . . . . .
F114 F 0.8314(4) 0.5493(3) 0.14024(12) 0.0464(11) Uani 1 1 d . . . . .
C115 C 0.8033(5) 0.6163(5) 0.2067(2) 0.0288(15) Uani 1 1 d . . . . .
F115 F 0.8512(3) 0.6950(3) 0.19570(12) 0.0380(10) Uani 1 1 d . . . . .
C116 C 0.7634(5) 0.6030(4) 0.24711(18) 0.0213(13) Uani 1 1 d . . . . .
F116 F 0.7790(3) 0.6774(2) 0.27327(11) 0.0287(8) Uani 1 1 d . . . . .
C121 C 0.7986(5) 0.5255(4) 0.33775(17) 0.0212(13) Uani 1 1 d . . . . .
C122 C 0.8743(5) 0.4532(4) 0.33306(18) 0.0198(13) Uani 1 1 d . . . . .
F122 F 0.8404(3) 0.3790(2) 0.30991(12) 0.0318(9) Uani 1 1 d . . . . .
C123 C 0.9835(6) 0.4507(4) 0.3510(2) 0.0276(15) Uani 1 1 d . . . . .
F123 F 1.0514(3) 0.3783(3) 0.34388(14) 0.0421(10) Uani 1 1 d . . . . .
C124 C 1.0221(5) 0.5234(5) 0.37602(19) 0.0271(15) Uani 1 1 d . . . . .
F124 F 1.1276(3) 0.5214(3) 0.39563(13) 0.0431(10) Uani 1 1 d . . . . .
C125 C 0.9542(6) 0.5975(5) 0.38116(19) 0.0272(15) Uani 1 1 d . . . . .
F125 F 0.9930(4) 0.6709(3) 0.40419(13) 0.0453(11) Uani 1 1 d . . . . .
C126 C 0.8451(5) 0.5986(4) 0.36213(19) 0.0246(14) Uani 1 1 d . . . . .
F126 F 0.7867(3) 0.6774(3) 0.36862(12) 0.0352(9) Uani 1 1 d . . . . .
B201 B 0.4808(6) 0.6349(5) 0.3404(2) 0.0208(15) Uani 1 1 d . . . . .
C201 C 0.3748(6) 0.6486(5) 0.3048(2) 0.0289(9) Uani 0.5 1 d . . P A 1
C202 C 0.2711(19) 0.6731(16) 0.3222(5) 0.0289(9) Uani 0.5 1 d . . P A 1
F202 F 0.2613(9) 0.6786(8) 0.3658(3) 0.0381(6) Uani 0.5 1 d . . P A 1
C203 C 0.1745(13) 0.6765(10) 0.2844(5) 0.0289(9) Uani 0.5 1 d . . P A 1
F203 F 0.0713(7) 0.6913(6) 0.2987(3) 0.0381(6) Uani 0.5 1 d . . P A 1
C204 C 0.1909(14) 0.6743(11) 0.2412(4) 0.0289(9) Uani 0.5 1 d . . P A 1
F204 F 0.1028(7) 0.6863(6) 0.2137(3) 0.0381(6) Uani 0.5 1 d . . P A 1
C205 C 0.3009(12) 0.6596(12) 0.2310(5) 0.0289(9) Uani 0.5 1 d . . P A 1
F205 F 0.3169(7) 0.6584(7) 0.1869(3) 0.0381(6) Uani 0.5 1 d . . P A 1
C206 C 0.3784(6) 0.6499(5) 0.2605(2) 0.0289(9) Uani 0.5 1 d . . P A 1
F206 F 0.4757(3) 0.6376(3) 0.24187(11) 0.0381(6) Uani 0.5 1 d . . P A 1
C301 C 0.3748(6) 0.6486(5) 0.3048(2) 0.0289(9) Uani 0.5 1 d . . P A 2
C302 C 0.2647(19) 0.6651(16) 0.3136(5) 0.0289(9) Uani 0.5 1 d . . P A 2
F302 F 0.2464(9) 0.6684(8) 0.3549(3) 0.0381(6) Uani 0.5 1 d . . P A 2
C303 C 0.1754(13) 0.6952(10) 0.2998(4) 0.0289(9) Uani 0.5 1 d . . P A 2
F303 F 0.0764(7) 0.7173(6) 0.3178(3) 0.0381(6) Uani 0.5 1 d . . P A 2
C304 C 0.1724(13) 0.6923(11) 0.2554(5) 0.0289(9) Uani 0.5 1 d . . P A 2
F304 F 0.0758(7) 0.7120(6) 0.2312(3) 0.0381(6) Uani 0.5 1 d . . P A 2
C305 C 0.2659(13) 0.6725(11) 0.2361(5) 0.0289(9) Uani 0.5 1 d . . P A 2
F305 F 0.2739(7) 0.6720(7) 0.1944(3) 0.0381(6) Uani 0.5 1 d . . P A 2
C306 C 0.3784(6) 0.6499(5) 0.2605(2) 0.0289(9) Uani 0.5 1 d . . P A 2
F306 F 0.4757(3) 0.6376(3) 0.24187(11) 0.0381(6) Uani 0.5 1 d . . P A 2
C211 C 0.4597(5) 0.5537(4) 0.37515(18) 0.0212(13) Uani 1 1 d . . . . .
C212 C 0.3753(5) 0.4885(5) 0.37437(19) 0.0256(14) Uani 1 1 d . . . . .
F212 F 0.2990(3) 0.4830(3) 0.34018(11) 0.0321(9) Uani 1 1 d . . . . .
C213 C 0.3623(6) 0.4215(5) 0.4048(2) 0.0312(16) Uani 1 1 d . . . . .
F213 F 0.2791(4) 0.3581(3) 0.40048(14) 0.0456(11) Uani 1 1 d . . . . .
C214 C 0.4382(6) 0.4179(5) 0.4392(2) 0.0320(16) Uani 1 1 d . . . . .
F214 F 0.4280(4) 0.3532(3) 0.46939(13) 0.0522(12) Uani 1 1 d . . . . .
C215 C 0.5266(6) 0.4811(5) 0.4426(2) 0.0326(16) Uani 1 1 d . . . . .
F215 F 0.6034(4) 0.4773(3) 0.47556(11) 0.0441(11) Uani 1 1 d . . . . .
C216 C 0.5362(5) 0.5460(4) 0.41112(19) 0.0245(14) Uani 1 1 d . . . . .
F216 F 0.6252(3) 0.6047(3) 0.41548(11) 0.0344(9) Uani 1 1 d . . . . .
C221 C 0.4933(5) 0.7394(4) 0.36172(18) 0.0241(14) Uani 1 1 d . . . . .
C222 C 0.5316(5) 0.8145(4) 0.33909(19) 0.0245(14) Uani 1 1 d . . . . .
F222 F 0.5652(3) 0.7998(2) 0.29910(11) 0.0307(9) Uani 1 1 d . . . . .
C223 C 0.5383(6) 0.9052(5) 0.3526(2) 0.0317(16) Uani 1 1 d . . . . .
F223 F 0.5780(4) 0.9732(3) 0.32825(13) 0.0444(11) Uani 1 1 d . . . . .
C224 C 0.5027(6) 0.9262(5) 0.3920(2) 0.0335(16) Uani 1 1 d . . . . .
F224 F 0.5076(4) 1.0148(3) 0.40592(15) 0.0492(12) Uani 1 1 d . . . . .
C225 C 0.4643(6) 0.8563(5) 0.4159(2) 0.0336(17) Uani 1 1 d . . . . .
F225 F 0.4273(4) 0.8757(3) 0.45485(13) 0.0516(12) Uani 1 1 d . . . . .
C226 C 0.4594(6) 0.7668(5) 0.4014(2) 0.0316(16) Uani 1 1 d . . . . .
F226 F 0.4163(4) 0.7038(3) 0.42775(12) 0.0468(12) Uani 1 1 d . . . . .
C401 C 0.1300(12) 0.3899(8) 0.2219(4) 0.101(4) Uani 1 1 d . . . . .
H30A H 0.209093 0.405556 0.231409 0.121 Uiso 1 1 calc R U . . .
H30B H 0.112380 0.328371 0.233870 0.121 Uiso 1 1 calc R U . . .
Cl11 Cl 0.0397(2) 0.47246(19) 0.24145(9) 0.0760(7) Uani 1 1 d . . . . .
Cl12 Cl 0.1193(5) 0.3826(3) 0.16740(12) 0.1460(19) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 2.417(5) . ?
Sr1 O1 2.430(5) 3_576 ?
Sr1 O19 2.518(6) . ?
Sr1 O21 2.578(5) . ?
Sr1 F10 2.788(5) . ?
Sr1 N12 2.831(6) . ?
Sr1 F6 2.997(6) 3_576 ?
Sr1 C15 3.066(10) . ?
Sr1 C16 3.092(10) . ?
Sr1 C2 3.267(7) . ?
Sr1 C18 3.340(9) . ?
Sr1 Sr1 3.9039(14) 3_576 ?
Sr1 H21B 2.84(4) . ?
O1 C2 1.361(8) . ?
C2 C3 1.527(10) . ?
C2 C7 1.529(11) . ?
C2 C11 1.555(10) . ?
C3 F5 1.326(9) . ?
C3 F6 1.336(9) . ?
C3 F4 1.343(8) . ?
C7 F8 1.324(10) . ?
C7 F10 1.332(9) . ?
C7 F9 1.342(10) . ?
C11 N12 1.488(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C13 1.464(11) . ?
N12 C17 1.503(12) . ?
C13 C14 1.508(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.549(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.358(14) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 C18 1.426(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O19 1.420(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O19 C20 1.350(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O21 H21A 0.87(3) . ?
O21 H21B 0.86(3) . ?
N100 B201 1.630(9) . ?
N100 B101 1.643(9) . ?
N100 H10A 0.9100 . ?
N100 H10B 0.9100 . ?
B101 C101 1.628(10) . ?
B101 C121 1.660(9) . ?
B101 C111 1.681(9) . ?
C101 C106 1.384(8) . ?
C101 C102 1.389(9) . ?
C102 F102 1.350(7) . ?
C102 C103 1.373(9) . ?
C103 F103 1.344(7) . ?
C103 C104 1.389(9) . ?
C104 F104 1.334(7) . ?
C104 C105 1.371(9) . ?
C105 F105 1.346(8) . ?
C105 C106 1.372(9) . ?
C106 F106 1.362(7) . ?
C111 C116 1.373(9) . ?
C111 C112 1.382(8) . ?
C112 F112 1.350(7) . ?
C112 C113 1.383(9) . ?
C113 F113 1.358(7) . ?
C113 C114 1.371(10) . ?
C114 F114 1.346(7) . ?
C114 C115 1.377(10) . ?
C115 F115 1.323(7) . ?
C115 C116 1.404(9) . ?
C116 F116 1.359(7) . ?
C121 C122 1.387(9) . ?
C121 C126 1.397(9) . ?
C122 F122 1.342(7) . ?
C122 C123 1.378(9) . ?
C123 F123 1.343(7) . ?
C123 C124 1.372(9) . ?
C124 C125 1.351(9) . ?
C124 F124 1.358(7) . ?
C125 F125 1.347(7) . ?
C125 C126 1.388(9) . ?
C126 F126 1.350(7) . ?
B201 C211 1.636(9) . ?
B201 C201 1.642(9) . ?
B201 C301 1.642(9) . ?
B201 C221 1.651(9) . ?
C201 C206 1.406(9) . ?
C201 C202 1.42(3) . ?
C202 F202 1.39(2) . ?
C202 C203 1.60(2) . ?
C203 F203 1.346(18) . ?
C203 C204 1.39(2) . ?
C204 F204 1.325(17) . ?
C204 C205 1.38(2) . ?
C205 C206 1.273(16) . ?
C205 F205 1.422(18) . ?
C206 F206 1.339(8) . ?
C301 C302 1.37(3) . ?
C301 C306 1.406(9) . ?
C302 C303 1.20(3) . ?
C302 F302 1.34(2) . ?
C303 F303 1.370(18) . ?
C303 C304 1.41(2) . ?
C304 C305 1.33(2) . ?
C304 F304 1.364(17) . ?
C305 F305 1.329(18) . ?
C305 C306 1.530(16) . ?
C306 F306 1.339(8) . ?
C211 C212 1.370(9) . ?
C211 C216 1.412(8) . ?
C212 F212 1.366(7) . ?
C212 C213 1.378(9) . ?
C213 F213 1.342(8) . ?
C213 C214 1.366(10) . ?
C214 F214 1.346(7) . ?
C214 C215 1.385(10) . ?
C215 F215 1.339(8) . ?
C215 C216 1.376(9) . ?
C216 F216 1.350(7) . ?
C221 C222 1.389(9) . ?
C221 C226 1.400(9) . ?
C222 F222 1.367(7) . ?
C222 C223 1.374(9) . ?
C223 F223 1.348(8) . ?
C223 C224 1.374(10) . ?
C224 F224 1.348(8) . ?
C224 C225 1.357(10) . ?
C225 F225 1.362(8) . ?
C225 C226 1.367(10) . ?
C226 F226 1.353(8) . ?
C401 Cl12 1.725(13) . ?
C401 Cl11 1.738(11) . ?
C401 H30A 0.9900 . ?
C401 H30B 0.9900 . ?

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 72.69(18) . 3_576 ?
O1 Sr1 O19 90.10(18) . . ?
O1 Sr1 O19 91.5(2) 3_576 . ?
O1 Sr1 O21 114.76(19) . . ?
O1 Sr1 O21 93.91(18) 3_576 . ?
O19 Sr1 O21 155.0(2) . . ?
O1 Sr1 F10 60.61(14) . . ?
O1 Sr1 F10 113.71(16) 3_576 . ?
O19 Sr1 F10 129.83(18) . . ?
O21 Sr1 F10 69.25(18) . . ?
O1 Sr1 N12 65.49(16) . . ?
O1 Sr1 N12 131.62(18) 3_576 . ?
O19 Sr1 N12 66.11(19) . . ?
O21 Sr1 N12 124.8(2) . . ?
F10 Sr1 N12 64.79(17) . . ?
O1 Sr1 F6 127.18(14) . 3_576 ?
O1 Sr1 F6 57.54(14) 3_576 3_576 ?
O19 Sr1 F6 75.64(17) . 3_576 ?
O21 Sr1 F6 86.83(17) . 3_576 ?
F10 Sr1 F6 154.52(14) . 3_576 ?
N12 Sr1 F6 140.13(15) . 3_576 ?
O1 Sr1 C15 121.1(2) . . ?
O1 Sr1 C15 165.8(2) 3_576 . ?
O19 Sr1 C15 91.6(2) . . ?
O21 Sr1 C15 77.7(2) . . ?
F10 Sr1 C15 74.3(2) . . ?
N12 Sr1 C15 61.9(2) . . ?
F6 Sr1 C15 110.0(2) 3_576 . ?
O1 Sr1 C16 143.6(2) . . ?
O1 Sr1 C16 142.3(3) 3_576 . ?
O19 Sr1 C16 81.3(3) . . ?
O21 Sr1 C16 79.6(2) . . ?
F10 Sr1 C16 98.7(2) . . ?
N12 Sr1 C16 78.8(2) . . ?
F6 Sr1 C16 84.9(2) 3_576 . ?
C15 Sr1 C16 25.5(3) . . ?
O1 Sr1 C2 21.82(16) . . ?
O1 Sr1 C2 94.14(17) 3_576 . ?
O19 Sr1 C2 93.56(19) . . ?
O21 Sr1 C2 110.3(2) . . ?
F10 Sr1 C2 44.66(16) . . ?
N12 Sr1 C2 48.75(17) . . ?
F6 Sr1 C2 148.62(16) 3_576 . ?
C15 Sr1 C2 99.5(2) . . ?
C16 Sr1 C2 123.1(3) . . ?
O1 Sr1 C18 71.7(2) . . ?
O1 Sr1 C18 98.6(3) 3_576 . ?
O19 Sr1 C18 23.0(2) . . ?
O21 Sr1 C18 167.2(3) . . ?
F10 Sr1 C18 107.4(2) . . ?
N12 Sr1 C18 46.2(2) . . ?
F6 Sr1 C18 97.9(2) 3_576 . ?
C15 Sr1 C18 89.5(3) . . ?
C16 Sr1 C18 89.0(3) . . ?
C2 Sr1 C18 71.3(2) . . ?
O1 Sr1 Sr1 36.45(11) . 3_576 ?
O1 Sr1 Sr1 36.23(11) 3_576 3_576 ?
O19 Sr1 Sr1 91.00(16) . 3_576 ?
O21 Sr1 Sr1 107.56(15) . 3_576 ?
F10 Sr1 Sr1 86.93(10) . 3_576 ?
N12 Sr1 Sr1 99.00(13) . 3_576 ?
F6 Sr1 Sr1 92.29(9) 3_576 3_576 ?
C15 Sr1 Sr1 157.4(2) . 3_576 ?
C16 Sr1 Sr1 172.2(2) . 3_576 ?
C2 Sr1 Sr1 58.00(12) . 3_576 ?
C18 Sr1 Sr1 84.2(2) . 3_576 ?
O1 Sr1 H21B 99.0(11) . . ?
O1 Sr1 H21B 81.9(14) 3_576 . ?
O19 Sr1 H21B 166.6(19) . . ?
O21 Sr1 H21B 17.4(7) . . ?
F10 Sr1 H21B 63.6(19) . . ?
N12 Sr1 H21B 126.8(19) . . ?
F6 Sr1 H21B 91.0(19) 3_576 . ?
C15 Sr1 H21B 92.1(11) . . ?
C16 Sr1 H21B 96.8(7) . . ?
C2 Sr1 H21B 98.5(15) . . ?
C18 Sr1 H21B 169.8(16) . . ?
Sr1 Sr1 H21B 90.5(7) 3_576 . ?
C2 O1 Sr1 116.9(4) . . ?
C2 O1 Sr1 134.5(4) . 3_576 ?
Sr1 O1 Sr1 107.31(18) . 3_576 ?
O1 C2 C3 108.5(6) . . ?
O1 C2 C7 108.9(6) . . ?
C3 C2 C7 110.0(6) . . ?
O1 C2 C11 112.5(6) . . ?
C3 C2 C11 106.7(6) . . ?
C7 C2 C11 110.1(7) . . ?
O1 C2 Sr1 41.3(3) . . ?
C3 C2 Sr1 149.7(5) . . ?
C7 C2 Sr1 88.1(4) . . ?
C11 C2 Sr1 88.3(4) . . ?
F5 C3 F6 107.6(6) . . ?
F5 C3 F4 107.5(6) . . ?
F6 C3 F4 104.1(6) . . ?
F5 C3 C2 114.8(6) . . ?
F6 C3 C2 111.4(6) . . ?
F4 C3 C2 110.8(6) . . ?
C3 F6 Sr1 105.7(4) . 3_576 ?
F8 C7 F10 107.0(7) . . ?
F8 C7 F9 107.1(7) . . ?
F10 C7 F9 105.7(7) . . ?
F8 C7 C2 114.7(8) . . ?
F10 C7 C2 109.8(6) . . ?
F9 C7 C2 112.2(7) . . ?
C7 F10 Sr1 115.0(4) . . ?
N12 C11 C2 113.7(6) . . ?
N12 C11 H11A 108.8 . . ?
C2 C11 H11A 108.8 . . ?
N12 C11 H11B 108.8 . . ?
C2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 N12 C11 109.4(6) . . ?
C13 N12 C17 111.1(7) . . ?
C11 N12 C17 107.9(7) . . ?
C13 N12 Sr1 116.2(6) . . ?
C11 N12 Sr1 107.7(4) . . ?
C17 N12 Sr1 104.2(5) . . ?
N12 C13 C14 115.2(8) . . ?
N12 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N12 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 113.4(8) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 122.3(9) . . ?
C16 C15 Sr1 78.3(6) . . ?
C14 C15 Sr1 110.2(6) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
Sr1 C15 H15 81.4 . . ?
C15 C16 Sr1 76.2(6) . . ?
C15 C16 H16A 120.0 . . ?
Sr1 C16 H16A 111.2 . . ?
C15 C16 H16B 120.0 . . ?
Sr1 C16 H16B 83.0 . . ?
H16A C16 H16B 120.0 . . ?
C18 C17 N12 114.7(8) . . ?
C18 C17 H17A 108.6 . . ?
N12 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
N12 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
O19 C18 C17 110.7(9) . . ?
O19 C18 Sr1 43.9(4) . . ?
C17 C18 Sr1 85.1(6) . . ?
O19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
Sr1 C18 H18A 86.5 . . ?
O19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
Sr1 C18 H18B 153.4 . . ?
H18A C18 H18B 108.1 . . ?
C20 O19 C18 114.1(8) . . ?
C20 O19 Sr1 131.9(6) . . ?
C18 O19 Sr1 113.0(5) . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Sr1 O21 H21A 137(5) . . ?
Sr1 O21 H21B 99(3) . . ?
H21A O21 H21B 105(5) . . ?
B201 N100 B101 133.0(5) . . ?
B201 N100 H10A 104.0 . . ?
B101 N100 H10A 104.0 . . ?
B201 N100 H10B 104.0 . . ?
B101 N100 H10B 104.0 . . ?
H10A N100 H10B 105.4 . . ?
C101 B101 N100 110.8(5) . . ?
C101 B101 C121 113.1(5) . . ?
N100 B101 C121 110.8(5) . . ?
C101 B101 C111 114.0(5) . . ?
N100 B101 C111 106.6(5) . . ?
C121 B101 C111 101.0(5) . . ?
C106 C101 C102 112.3(6) . . ?
C106 C101 B101 126.7(5) . . ?
C102 C101 B101 120.9(5) . . ?
F102 C102 C103 115.5(5) . . ?
F102 C102 C101 119.0(5) . . ?
C103 C102 C101 125.5(6) . . ?
F103 C103 C102 121.8(6) . . ?
F103 C103 C104 119.0(6) . . ?
C102 C103 C104 119.2(6) . . ?
F104 C104 C105 122.0(6) . . ?
F104 C104 C103 120.3(6) . . ?
C105 C104 C103 117.6(6) . . ?
F105 C105 C104 118.3(6) . . ?
F105 C105 C106 121.0(6) . . ?
C104 C105 C106 120.7(6) . . ?
F106 C106 C105 114.4(5) . . ?
F106 C106 C101 121.0(5) . . ?
C105 C106 C101 124.6(6) . . ?
C116 C111 C112 113.9(5) . . ?
C116 C111 B101 118.7(5) . . ?
C112 C111 B101 127.1(5) . . ?
F112 C112 C111 121.7(5) . . ?
F112 C112 C113 115.1(5) . . ?
C111 C112 C113 123.2(6) . . ?
F113 C113 C114 119.3(6) . . ?
F113 C113 C112 120.5(6) . . ?
C114 C113 C112 120.2(6) . . ?
F114 C114 C113 119.8(6) . . ?
F114 C114 C115 120.0(6) . . ?
C113 C114 C115 120.2(6) . . ?
F115 C115 C114 121.2(6) . . ?
F115 C115 C116 122.1(6) . . ?
C114 C115 C116 116.7(6) . . ?
F116 C116 C111 120.2(5) . . ?
F116 C116 C115 114.0(5) . . ?
C111 C116 C115 125.8(6) . . ?
C122 C121 C126 112.9(5) . . ?
C122 C121 B101 118.4(5) . . ?
C126 C121 B101 128.4(6) . . ?
F122 C122 C123 116.4(5) . . ?
F122 C122 C121 118.8(5) . . ?
C123 C122 C121 124.8(6) . . ?
F123 C123 C124 120.6(6) . . ?
F123 C123 C122 120.3(6) . . ?
C124 C123 C122 119.0(6) . . ?
C125 C124 F124 119.8(6) . . ?
C125 C124 C123 119.6(6) . . ?
F124 C124 C123 120.6(6) . . ?
F125 C125 C124 120.0(6) . . ?
F125 C125 C126 120.1(6) . . ?
C124 C125 C126 120.0(6) . . ?
F126 C126 C125 114.4(5) . . ?
F126 C126 C121 122.0(6) . . ?
C125 C126 C121 123.6(6) . . ?
N100 B201 C211 109.6(5) . . ?
N100 B201 C201 111.8(5) . . ?
C211 B201 C201 113.8(5) . . ?
N100 B201 C301 111.8(5) . . ?
C211 B201 C301 113.8(5) . . ?
N100 B201 C221 105.9(5) . . ?
C211 B201 C221 112.8(5) . . ?
C201 B201 C221 102.5(5) . . ?
C301 B201 C221 102.5(5) . . ?
C206 C201 C202 117.8(8) . . ?
C206 C201 B201 127.9(6) . . ?
C202 C201 B201 113.9(8) . . ?
F202 C202 C201 121.8(14) . . ?
F202 C202 C203 129.6(19) . . ?
C201 C202 C203 108.0(13) . . ?
F203 C203 C204 121.3(13) . . ?
F203 C203 C202 111.8(14) . . ?
C204 C203 C202 126.6(15) . . ?
F204 C204 C205 125.6(13) . . ?
F204 C204 C203 119.2(15) . . ?
C205 C204 C203 115.2(13) . . ?
C206 C205 C204 119.5(14) . . ?
C206 C205 F205 125.8(12) . . ?
C204 C205 F205 114.8(12) . . ?
C205 C206 F206 106.8(9) . . ?
C205 C206 C201 131.8(9) . . ?
F206 C206 C201 121.4(5) . . ?
C302 C301 C306 106.9(8) . . ?
C302 C301 B201 125.2(8) . . ?
C306 C301 B201 127.9(6) . . ?
C303 C302 F302 98.6(19) . . ?
C303 C302 C301 144.6(19) . . ?
F302 C302 C301 114.9(13) . . ?
C302 C303 F303 133.5(16) . . ?
C302 C303 C304 108.6(17) . . ?
F303 C303 C304 117.0(12) . . ?
C305 C304 F304 118.5(14) . . ?
C305 C304 C303 119.9(14) . . ?
F304 C304 C303 121.6(13) . . ?
C304 C305 F305 124.9(14) . . ?
C304 C305 C306 122.5(13) . . ?
F305 C305 C306 112.6(12) . . ?
F306 C306 C301 121.4(5) . . ?
F306 C306 C305 123.3(8) . . ?
C301 C306 C305 115.2(8) . . ?
C212 C211 C216 112.9(5) . . ?
C212 C211 B201 128.3(5) . . ?
C216 C211 B201 118.8(5) . . ?
F212 C212 C211 119.8(5) . . ?
F212 C212 C213 114.6(6) . . ?
C211 C212 C213 125.5(6) . . ?
F213 C213 C214 119.7(6) . . ?
F213 C213 C212 121.2(6) . . ?
C214 C213 C212 119.1(6) . . ?
F214 C214 C213 120.5(7) . . ?
F214 C214 C215 120.0(6) . . ?
C213 C214 C215 119.5(6) . . ?
F215 C215 C216 120.6(7) . . ?
F215 C215 C214 120.3(6) . . ?
C216 C215 C214 119.0(6) . . ?
F216 C216 C215 116.7(6) . . ?
F216 C216 C211 119.2(5) . . ?
C215 C216 C211 124.1(6) . . ?
C222 C221 C226 111.4(6) . . ?
C222 C221 B201 121.4(5) . . ?
C226 C221 B201 126.9(6) . . ?
F222 C222 C223 114.9(6) . . ?
F222 C222 C221 118.7(5) . . ?
C223 C222 C221 126.3(6) . . ?
F223 C223 C224 119.8(6) . . ?
F223 C223 C222 121.7(6) . . ?
C224 C223 C222 118.5(6) . . ?
F224 C224 C225 121.8(6) . . ?
F224 C224 C223 119.7(7) . . ?
C225 C224 C223 118.5(6) . . ?
C224 C225 F225 119.4(6) . . ?
C224 C225 C226 121.3(6) . . ?
F225 C225 C226 119.3(6) . . ?
F226 C226 C225 115.6(6) . . ?
F226 C226 C221 120.4(6) . . ?
C225 C226 C221 124.0(6) . . ?
Cl12 C401 Cl11 113.0(6) . . ?
Cl12 C401 H30A 109.0 . . ?
Cl11 C401 H30A 109.0 . . ?
Cl12 C401 H30B 109.0 . . ?
Cl11 C401 H30B 109.0 . . ?
H30A C401 H30B 107.8 . . ?

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 C2 C3 176.6(4) . . . . ?
Sr1 O1 C2 C3 -18.1(8) 3_576 . . . ?
Sr1 O1 C2 C7 -63.7(6) . . . . ?
Sr1 O1 C2 C7 101.6(6) 3_576 . . . ?
Sr1 O1 C2 C11 58.7(7) . . . . ?
Sr1 O1 C2 C11 -136.0(5) 3_576 . . . ?
Sr1 O1 C2 Sr1 165.3(7) 3_576 . . . ?
O1 C2 C3 F5 171.1(6) . . . . ?
C7 C2 C3 F5 52.0(9) . . . . ?
C11 C2 C3 F5 -67.4(8) . . . . ?
Sr1 C2 C3 F5 175.6(6) . . . . ?
O1 C2 C3 F6 48.5(8) . . . . ?
C7 C2 C3 F6 -70.6(8) . . . . ?
C11 C2 C3 F6 170.0(6) . . . . ?
Sr1 C2 C3 F6 53.1(11) . . . . ?
O1 C2 C3 F4 -66.9(8) . . . . ?
C7 C2 C3 F4 174.0(6) . . . . ?
C11 C2 C3 F4 54.6(8) . . . . ?
Sr1 C2 C3 F4 -62.3(11) . . . . ?
F5 C3 F6 Sr1 -176.7(4) . . . 3_576 ?
F4 C3 F6 Sr1 69.3(5) . . . 3_576 ?
C2 C3 F6 Sr1 -50.1(6) . . . 3_576 ?
O1 C2 C7 F8 170.0(6) . . . . ?
C3 C2 C7 F8 -71.1(9) . . . . ?
C11 C2 C7 F8 46.2(9) . . . . ?
Sr1 C2 C7 F8 133.7(6) . . . . ?
O1 C2 C7 F10 49.6(8) . . . . ?
C3 C2 C7 F10 168.5(6) . . . . ?
C11 C2 C7 F10 -74.2(8) . . . . ?
Sr1 C2 C7 F10 13.3(6) . . . . ?
O1 C2 C7 F9 -67.5(8) . . . . ?
C3 C2 C7 F9 51.3(9) . . . . ?
C11 C2 C7 F9 168.7(7) . . . . ?
Sr1 C2 C7 F9 -103.8(6) . . . . ?
F8 C7 F10 Sr1 -142.3(5) . . . . ?
F9 C7 F10 Sr1 103.8(6) . . . . ?
C2 C7 F10 Sr1 -17.3(8) . . . . ?
O1 C2 C11 N12 -45.4(9) . . . . ?
C3 C2 C11 N12 -164.3(7) . . . . ?
C7 C2 C11 N12 76.4(9) . . . . ?
Sr1 C2 C11 N12 -11.0(7) . . . . ?
C2 C11 N12 C13 -113.7(8) . . . . ?
C2 C11 N12 C17 125.3(8) . . . . ?
C2 C11 N12 Sr1 13.4(8) . . . . ?
C11 N12 C13 C14 171.7(9) . . . . ?
C17 N12 C13 C14 -69.3(12) . . . . ?
Sr1 N12 C13 C14 49.6(11) . . . . ?
N12 C13 C14 C15 -56.8(14) . . . . ?
C13 C14 C15 C16 122.1(12) . . . . ?
C13 C14 C15 Sr1 33.4(11) . . . . ?
C14 C15 C16 Sr1 -106.7(10) . . . . ?
C13 N12 C17 C18 160.3(9) . . . . ?
C11 N12 C17 C18 -79.9(10) . . . . ?
Sr1 N12 C17 C18 34.4(10) . . . . ?
N12 C17 C18 O19 -64.1(12) . . . . ?
N12 C17 C18 Sr1 -27.8(8) . . . . ?
C17 C18 O19 C20 -111.8(11) . . . . ?
Sr1 C18 O19 C20 -170.1(11) . . . . ?
C17 C18 O19 Sr1 58.3(11) . . . . ?
B201 N100 B101 C101 10.2(8) . . . . ?
B201 N100 B101 C121 -116.1(7) . . . . ?
B201 N100 B101 C111 134.8(6) . . . . ?
N100 B101 C101 C106 -109.8(7) . . . . ?
C121 B101 C101 C106 15.2(9) . . . . ?
C111 B101 C101 C106 129.9(6) . . . . ?
N100 B101 C101 C102 67.3(7) . . . . ?
C121 B101 C101 C102 -167.6(5) . . . . ?
C111 B101 C101 C102 -52.9(8) . . . . ?
C106 C101 C102 F102 177.4(5) . . . . ?
B101 C101 C102 F102 -0.1(9) . . . . ?
C106 C101 C102 C103 -1.7(9) . . . . ?
B101 C101 C102 C103 -179.3(6) . . . . ?
F102 C102 C103 F103 0.8(9) . . . . ?
C101 C102 C103 F103 179.9(6) . . . . ?
F102 C102 C103 C104 -178.3(6) . . . . ?
C101 C102 C103 C104 0.9(10) . . . . ?
F103 C103 C104 F104 -0.3(10) . . . . ?
C102 C103 C104 F104 178.8(6) . . . . ?
F103 C103 C104 C105 -177.6(6) . . . . ?
C102 C103 C104 C105 1.5(10) . . . . ?
F104 C104 C105 F105 -1.8(10) . . . . ?
C103 C104 C105 F105 175.4(6) . . . . ?
F104 C104 C105 C106 179.9(6) . . . . ?
C103 C104 C105 C106 -2.9(10) . . . . ?
F105 C105 C106 F106 0.7(9) . . . . ?
C104 C105 C106 F106 179.0(6) . . . . ?
F105 C105 C106 C101 -176.2(6) . . . . ?
C104 C105 C106 C101 2.0(11) . . . . ?
C102 C101 C106 F106 -176.5(5) . . . . ?
B101 C101 C106 F106 0.9(10) . . . . ?
C102 C101 C106 C105 0.3(9) . . . . ?
B101 C101 C106 C105 177.6(6) . . . . ?
C101 B101 C111 C116 173.6(5) . . . . ?
N100 B101 C111 C116 51.0(7) . . . . ?
C121 B101 C111 C116 -64.7(6) . . . . ?
C101 B101 C111 C112 -12.2(9) . . . . ?
N100 B101 C111 C112 -134.8(6) . . . . ?
C121 B101 C111 C112 109.5(6) . . . . ?
C116 C111 C112 F112 176.4(5) . . . . ?
B101 C111 C112 F112 1.9(9) . . . . ?
C116 C111 C112 C113 -2.3(9) . . . . ?
B101 C111 C112 C113 -176.7(6) . . . . ?
F112 C112 C113 F113 -0.3(9) . . . . ?
C111 C112 C113 F113 178.5(6) . . . . ?
F112 C112 C113 C114 -177.9(6) . . . . ?
C111 C112 C113 C114 0.8(10) . . . . ?
F113 C113 C114 F114 2.1(9) . . . . ?
C112 C113 C114 F114 179.8(6) . . . . ?
F113 C113 C114 C115 -177.7(6) . . . . ?
C112 C113 C114 C115 -0.1(10) . . . . ?
F114 C114 C115 F115 -0.9(10) . . . . ?
C113 C114 C115 F115 179.0(6) . . . . ?
F114 C114 C115 C116 -179.0(6) . . . . ?
C113 C114 C115 C116 0.9(9) . . . . ?
C112 C111 C116 F116 -177.3(5) . . . . ?
B101 C111 C116 F116 -2.3(8) . . . . ?
C112 C111 C116 C115 3.3(9) . . . . ?
B101 C111 C116 C115 178.2(6) . . . . ?
F115 C115 C116 F116 -0.2(9) . . . . ?
C114 C115 C116 F116 177.8(5) . . . . ?
F115 C115 C116 C111 179.3(6) . . . . ?
C114 C115 C116 C111 -2.7(10) . . . . ?
C101 B101 C121 C122 58.7(7) . . . . ?
N100 B101 C121 C122 -176.2(5) . . . . ?
C111 B101 C121 C122 -63.6(7) . . . . ?
C101 B101 C121 C126 -128.1(6) . . . . ?
N100 B101 C121 C126 -3.1(9) . . . . ?
C111 B101 C121 C126 109.6(7) . . . . ?
C126 C121 C122 F122 -179.3(5) . . . . ?
B101 C121 C122 F122 -5.1(8) . . . . ?
C126 C121 C122 C123 1.6(9) . . . . ?
B101 C121 C122 C123 175.8(6) . . . . ?
F122 C122 C123 F123 2.3(9) . . . . ?
C121 C122 C123 F123 -178.6(6) . . . . ?
F122 C122 C123 C124 -178.2(6) . . . . ?
C121 C122 C123 C124 0.9(10) . . . . ?
F123 C123 C124 C125 176.9(6) . . . . ?
C122 C123 C124 C125 -2.6(10) . . . . ?
F123 C123 C124 F124 -3.2(10) . . . . ?
C122 C123 C124 F124 177.3(6) . . . . ?
F124 C124 C125 F125 2.9(9) . . . . ?
C123 C124 C125 F125 -177.2(6) . . . . ?
F124 C124 C125 C126 -178.2(6) . . . . ?
C123 C124 C125 C126 1.7(10) . . . . ?
F125 C125 C126 F126 0.7(9) . . . . ?
C124 C125 C126 F126 -178.2(6) . . . . ?
F125 C125 C126 C121 179.9(6) . . . . ?
C124 C125 C126 C121 1.0(10) . . . . ?
C122 C121 C126 F126 176.6(5) . . . . ?
B101 C121 C126 F126 3.2(10) . . . . ?
C122 C121 C126 C125 -2.6(9) . . . . ?
B101 C121 C126 C125 -176.0(6) . . . . ?
B101 N100 B201 C211 25.6(8) . . . . ?
B101 N100 B201 C201 -101.6(7) . . . . ?
B101 N100 B201 C301 -101.6(7) . . . . ?
B101 N100 B201 C221 147.6(6) . . . . ?
N100 B201 C201 C206 -3.6(9) . . . . ?
C211 B201 C201 C206 -128.4(7) . . . . ?
C221 B201 C201 C206 109.4(7) . . . . ?
N100 B201 C201 C202 -175.3(11) . . . . ?
C211 B201 C201 C202 59.9(12) . . . . ?
C221 B201 C201 C202 -62.2(11) . . . . ?
C206 C201 C202 F202 -176.5(13) . . . . ?
B201 C201 C202 F202 -4(2) . . . . ?
C206 C201 C202 C203 11.5(18) . . . . ?
B201 C201 C202 C203 -175.9(10) . . . . ?
F202 C202 C203 F203 3(3) . . . . ?
C201 C202 C203 F203 174.6(12) . . . . ?
F202 C202 C203 C204 177.2(18) . . . . ?
C201 C202 C203 C204 -12(2) . . . . ?
F203 C203 C204 F204 -1(2) . . . . ?
C202 C203 C204 F204 -173.8(16) . . . . ?
F203 C203 C204 C205 179.2(13) . . . . ?
C202 C203 C204 C205 6(2) . . . . ?
F204 C204 C205 C206 179.4(14) . . . . ?
C203 C204 C205 C206 0(2) . . . . ?
F204 C204 C205 F205 0(2) . . . . ?
C203 C204 C205 F205 -179.4(13) . . . . ?
C204 C205 C206 F206 -179.4(12) . . . . ?
F205 C205 C206 F206 -0.6(18) . . . . ?
C204 C205 C206 C201 2(2) . . . . ?
F205 C205 C206 C201 -179.2(10) . . . . ?
C202 C201 C206 C205 -8.9(18) . . . . ?
B201 C201 C206 C205 179.7(12) . . . . ?
C202 C201 C206 F206 172.6(11) . . . . ?
B201 C201 C206 F206 1.2(10) . . . . ?
N100 B201 C301 C302 179.4(12) . . . . ?
C211 B201 C301 C302 54.5(14) . . . . ?
C221 B201 C301 C302 -67.6(13) . . . . ?
N100 B201 C301 C306 -3.6(9) . . . . ?
C211 B201 C301 C306 -128.4(7) . . . . ?
C221 B201 C301 C306 109.4(7) . . . . ?
C306 C301 C302 C303 -19(4) . . . . ?
B201 C301 C302 C303 159(3) . . . . ?
C306 C301 C302 F302 -178.5(13) . . . . ?
B201 C301 C302 F302 -1(2) . . . . ?
F302 C302 C303 F303 -7(3) . . . . ?
C301 C302 C303 F303 -168(2) . . . . ?
F302 C302 C303 C304 -176.1(13) . . . . ?
C301 C302 C303 C304 23(4) . . . . ?
C302 C303 C304 C305 -10(2) . . . . ?
F303 C303 C304 C305 179.1(14) . . . . ?
C302 C303 C304 F304 172.2(17) . . . . ?
F303 C303 C304 F304 1(2) . . . . ?
F304 C304 C305 F305 1(2) . . . . ?
C303 C304 C305 F305 -176.8(14) . . . . ?
F304 C304 C305 C306 179.7(12) . . . . ?
C303 C304 C305 C306 2(2) . . . . ?
C302 C301 C306 F306 178.7(11) . . . . ?
B201 C301 C306 F306 1.2(10) . . . . ?
C302 C301 C306 C305 2.6(14) . . . . ?
B201 C301 C306 C305 -174.9(9) . . . . ?
C304 C305 C306 F306 -174.1(12) . . . . ?
F305 C305 C306 F306 4.6(17) . . . . ?
C304 C305 C306 C301 1.9(18) . . . . ?
F305 C305 C306 C301 -179.4(10) . . . . ?
N100 B201 C211 C212 -115.1(7) . . . . ?
C201 B201 C211 C212 10.9(9) . . . . ?
C301 B201 C211 C212 10.9(9) . . . . ?
C221 B201 C211 C212 127.2(7) . . . . ?
N100 B201 C211 C216 64.4(7) . . . . ?
C201 B201 C211 C216 -169.6(6) . . . . ?
C301 B201 C211 C216 -169.6(6) . . . . ?
C221 B201 C211 C216 -53.4(7) . . . . ?
C216 C211 C212 F212 -175.7(5) . . . . ?
B201 C211 C212 F212 3.8(10) . . . . ?
C216 C211 C212 C213 0.5(9) . . . . ?
B201 C211 C212 C213 179.9(6) . . . . ?
F212 C212 C213 F213 -1.1(9) . . . . ?
C211 C212 C213 F213 -177.4(6) . . . . ?
F212 C212 C213 C214 176.4(6) . . . . ?
C211 C212 C213 C214 0.1(10) . . . . ?
F213 C213 C214 F214 -2.3(10) . . . . ?
C212 C213 C214 F214 -179.8(6) . . . . ?
F213 C213 C214 C215 177.3(6) . . . . ?
C212 C213 C214 C215 -0.2(10) . . . . ?
F214 C214 C215 F215 1.2(10) . . . . ?
C213 C214 C215 F215 -178.5(6) . . . . ?
F214 C214 C215 C216 179.3(6) . . . . ?
C213 C214 C215 C216 -0.3(10) . . . . ?
F215 C215 C216 F216 -0.4(9) . . . . ?
C214 C215 C216 F216 -178.6(6) . . . . ?
F215 C215 C216 C211 179.2(6) . . . . ?
C214 C215 C216 C211 1.0(10) . . . . ?
C212 C211 C216 F216 178.5(5) . . . . ?
B201 C211 C216 F216 -1.0(8) . . . . ?
C212 C211 C216 C215 -1.1(9) . . . . ?
B201 C211 C216 C215 179.4(6) . . . . ?
N100 B201 C221 C222 48.3(7) . . . . ?
C211 B201 C221 C222 168.2(5) . . . . ?
C201 B201 C221 C222 -69.0(7) . . . . ?
C301 B201 C221 C222 -69.0(7) . . . . ?
N100 B201 C221 C226 -137.8(6) . . . . ?
C211 B201 C221 C226 -17.8(9) . . . . ?
C201 B201 C221 C226 105.0(7) . . . . ?
C301 B201 C221 C226 105.0(7) . . . . ?
C226 C221 C222 F222 -178.4(5) . . . . ?
B201 C221 C222 F222 -3.6(9) . . . . ?
C226 C221 C222 C223 0.7(9) . . . . ?
B201 C221 C222 C223 175.5(6) . . . . ?
F222 C222 C223 F223 -1.6(9) . . . . ?
C221 C222 C223 F223 179.3(6) . . . . ?
F222 C222 C223 C224 178.0(6) . . . . ?
C221 C222 C223 C224 -1.1(10) . . . . ?
F223 C223 C224 F224 0.1(10) . . . . ?
C222 C223 C224 F224 -179.5(6) . . . . ?
F223 C223 C224 C225 -179.3(6) . . . . ?
C222 C223 C224 C225 1.1(10) . . . . ?
F224 C224 C225 F225 1.4(10) . . . . ?
C223 C224 C225 F225 -179.2(6) . . . . ?
F224 C224 C225 C226 179.8(6) . . . . ?
C223 C224 C225 C226 -0.8(11) . . . . ?
C224 C225 C226 F226 -178.0(6) . . . . ?
F225 C225 C226 F226 0.4(10) . . . . ?
C224 C225 C226 C221 0.4(11) . . . . ?
F225 C225 C226 C221 178.9(6) . . . . ?
C222 C221 C226 F226 178.1(6) . . . . ?
B201 C221 C226 F226 3.6(10) . . . . ?
C222 C221 C226 C225 -0.3(10) . . . . ?
B201 C221 C226 C225 -174.8(6) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SR702                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
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