#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:45:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178722 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/33/4083352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4083352
loop_
_publ_author_name
'Roşca, Sorin-Claudiu'
'Roisnel, Thierry'
'Dorcet, Vincent'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 Potassium and Well-Defined Neutral and Cationic Calcium Fluoroalkoxide
 Complexes: Structural Features and Reactivity
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5630
_journal_paper_doi               10.1021/om500343w
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H68 Ca2 F12 N4 O6 Si4'
_chemical_formula_sum            'C32 H68 Ca2 F12 N4 O6 Si4'
_chemical_formula_weight         1025.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-10-08T13:49:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.346(2)
_cell_angle_beta                 108.946(2)
_cell_angle_gamma                105.913(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8367(3)
_cell_length_b                   12.5531(4)
_cell_length_c                   12.5724(4)
_cell_measurement_reflns_used    6726
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.21
_cell_measurement_wavelength     0.71073
_cell_volume                     1393.96(9)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20346
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.3393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                5247
_reflns_number_total             6277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500343w_si_003.cif
_cod_data_source_block           {RO2}CaN{SiMe3}2
_cod_original_cell_volume        1393.95(7)
_cod_database_code               4083352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.10732(3) 0.15998(3) 0.03105(3) 0.01805(10) Uani 1 1 d .
Si1 Si 0.46283(5) 0.24575(5) 0.12739(5) 0.02428(13) Uani 1 1 d .
Si2 Si 0.39536(5) 0.46405(5) 0.18784(5) 0.02370(13) Uani 1 1 d .
N1 N 0.34202(15) 0.30865(14) 0.12000(14) 0.0212(3) Uani 1 1 d .
C2 C 0.3805(2) 0.07980(19) 0.0999(2) 0.0323(5) Uani 1 1 d .
H2A H 0.3617 0.0778 0.1706 0.048 Uiso 1 1 calc R
H2B H 0.4471 0.0418 0.0926 0.048 Uiso 1 1 calc R
H2C H 0.29 0.0338 0.0223 0.048 Uiso 1 1 calc R
C3 C 0.5305(2) 0.2421(2) 0.0060(2) 0.0393(5) Uani 1 1 d .
H3A H 0.4493 0.2124 -0.0757 0.059 Uiso 1 1 calc R
H3B H 0.5788 0.1864 0 0.059 Uiso 1 1 calc R
H3C H 0.5986 0.3255 0.0307 0.059 Uiso 1 1 calc R
C4 C 0.6277(2) 0.3210(2) 0.2835(2) 0.0438(6) Uani 1 1 d .
H4A H 0.6889 0.4028 0.2977 0.066 Uiso 1 1 calc R
H4B H 0.6812 0.2695 0.2832 0.066 Uiso 1 1 calc R
H4C H 0.5985 0.3298 0.3507 0.066 Uiso 1 1 calc R
C5 C 0.5668(2) 0.5585(2) 0.1913(2) 0.0408(5) Uani 1 1 d .
H5A H 0.6472 0.5479 0.244 0.061 Uiso 1 1 calc R
H5B H 0.5846 0.6459 0.2258 0.061 Uiso 1 1 calc R
H5C H 0.5574 0.5306 0.1058 0.061 Uiso 1 1 calc R
C6 C 0.2597(2) 0.5127(2) 0.1049(2) 0.0387(5) Uani 1 1 d .
H6A H 0.2579 0.5017 0.0236 0.058 Uiso 1 1 calc R
H6B H 0.2859 0.5999 0.1561 0.058 Uiso 1 1 calc R
H6C H 0.1644 0.462 0.0917 0.058 Uiso 1 1 calc R
C7 C 0.4249(3) 0.5272(2) 0.3551(2) 0.0461(6) Uani 1 1 d .
H7A H 0.3342 0.4915 0.358 0.069 Uiso 1 1 calc R
H7B H 0.4595 0.6173 0.3906 0.069 Uiso 1 1 calc R
H7C H 0.4965 0.5058 0.404 0.069 Uiso 1 1 calc R
O11 O 0.04718(13) 0.03965(11) 0.13028(11) 0.0219(3) Uani 1 1 d .
C12 C 0.07097(19) 0.05663(17) 0.24986(16) 0.0231(4) Uani 1 1 d .
C13 C 0.1938(2) 0.18600(19) 0.34539(18) 0.0305(4) Uani 1 1 d .
F14 F 0.32054(12) 0.19113(11) 0.35104(11) 0.0356(3) Uani 1 1 d .
F15 F 0.17448(14) 0.27430(11) 0.31280(14) 0.0466(3) Uani 1 1 d .
F16 F 0.20731(15) 0.21870(13) 0.46225(11) 0.0510(4) Uani 1 1 d .
C17 C -0.0670(2) 0.0538(2) 0.2635(2) 0.0347(5) Uani 1 1 d .
F18 F -0.09392(16) 0.15059(13) 0.26119(17) 0.0588(4) Uani 1 1 d .
F19 F -0.06628(15) 0.04603(14) 0.36795(13) 0.0537(4) Uani 1 1 d .
F20 F -0.18177(12) -0.04705(11) 0.16625(11) 0.0363(3) Uani 1 1 d .
C21 C 0.1158(2) -0.04041(17) 0.28329(17) 0.0261(4) Uani 1 1 d .
H21A H 0.2145 -0.0236 0.2928 0.031 Uiso 1 1 calc R
H21B H 0.1178 -0.0305 0.3652 0.031 Uiso 1 1 calc R
N22 N 0.01950(16) -0.16989(14) 0.18889(14) 0.0232(3) Uani 1 1 d .
C23 C -0.0851(2) -0.23353(19) 0.22616(18) 0.0290(4) Uani 1 1 d .
H23A H -0.153 -0.3151 0.1542 0.035 Uiso 1 1 calc R
H23B H -0.1414 -0.185 0.24 0.035 Uiso 1 1 calc R
C24 C -0.0261(2) -0.2543(2) 0.34155(19) 0.0353(5) Uani 1 1 d .
H24A H 0.0621 -0.1801 0.4076 0.042 Uiso 1 1 calc R
H24B H -0.0977 -0.2665 0.3745 0.042 Uiso 1 1 calc R
O25 O 0.0059(2) -0.35828(16) 0.31337(15) 0.0521(5) Uani 1 1 d .
C26 C 0.0528(4) -0.3826(3) 0.4193(3) 0.0690(9) Uani 1 1 d .
H26A H 0.1361 -0.3091 0.4897 0.104 Uiso 1 1 calc R
H26B H 0.0796 -0.4521 0.3982 0.104 Uiso 1 1 calc R
H26C H -0.0252 -0.4033 0.4429 0.104 Uiso 1 1 calc R
C27 C 0.1057(2) -0.24129(18) 0.16673(18) 0.0273(4) Uani 1 1 d .
H27A H 0.0435 -0.3307 0.1281 0.033 Uiso 1 1 calc R
H27B H 0.1841 -0.2198 0.2483 0.033 Uiso 1 1 calc R
C28 C 0.1693(2) -0.21543(19) 0.08255(18) 0.0281(4) Uani 1 1 d .
H28A H 0.2312 -0.126 0.1201 0.034 Uiso 1 1 calc R
H28B H 0.2293 -0.2613 0.0733 0.034 Uiso 1 1 calc R
O29 O 0.05483(15) -0.25329(13) -0.03914(12) 0.0269(3) Uani 1 1 d .
C30 C 0.0596(3) -0.3413(3) -0.1396(2) 0.0593(8) Uani 1 1 d .
H30A H 0.1433 -0.302 -0.1503 0.089 Uiso 1 1 calc R
H30B H -0.0282 -0.3726 -0.2171 0.089 Uiso 1 1 calc R
H30C H 0.067 -0.4101 -0.1209 0.089 Uiso 1 1 calc R
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 0 '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 0.006 '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'
Si Si 0.0817 0.0704 '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'
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
O11 Ca1 N1 119.64(5) . .
O11 Ca1 O11 74.36(5) . 2
N1 Ca1 O11 140.93(5) . 2
O11 Ca1 O29 97.20(5) . 2
N1 Ca1 O29 111.23(5) . 2
O11 Ca1 O29 101.85(5) 2 2
O11 Ca1 N22 137.59(5) . 2
N1 Ca1 N22 102.54(5) . 2
O11 Ca1 N22 69.79(5) 2 2
O29 Ca1 N22 69.48(5) 2 2
O11 Ca1 F20 114.95(4) . 2
N1 Ca1 F20 82.24(4) . 2
O11 Ca1 F20 59.65(4) 2 2
O29 Ca1 F20 133.28(4) 2 2
N22 Ca1 F20 63.90(4) 2 2
O11 Ca1 C12 96.94(5) . 2
N1 Ca1 C12 126.16(5) . 2
O11 Ca1 C12 22.62(4) 2 2
O29 Ca1 C12 100.62(5) 2 2
N22 Ca1 C12 50.07(5) 2 2
F20 Ca1 C12 45.27(4) 2 2
O11 Ca1 Si1 104.67(3) . .
N1 Ca1 Si1 27.75(4) . .
O11 Ca1 Si1 117.35(3) 2 .
O29 Ca1 Si1 138.83(4) 2 .
N22 Ca1 Si1 111.44(4) 2 .
F20 Ca1 Si1 65.98(2) 2 .
C12 Ca1 Si1 110.62(4) 2 .
O11 Ca1 Si2 124.71(3) . .
N1 Ca1 Si2 22.55(4) . .
O11 Ca1 Si2 157.29(3) 2 .
O29 Ca1 Si2 88.69(4) 2 .
N22 Ca1 Si2 95.91(3) 2 .
F20 Ca1 Si2 98.52(3) 2 .
C12 Ca1 Si2 135.98(4) 2 .
Si1 Ca1 Si2 50.199(13) . .
O11 Ca1 Ca1 37.29(3) . 2
N1 Ca1 Ca1 142.94(4) . 2
O11 Ca1 Ca1 37.07(3) 2 2
O29 Ca1 Ca1 101.99(4) 2 2
N22 Ca1 Ca1 104.17(4) 2 2
F20 Ca1 Ca1 86.91(3) 2 2
C12 Ca1 Ca1 59.67(4) 2 2
Si1 Ca1 Ca1 116.586(17) . 2
Si2 Ca1 Ca1 159.509(17) . 2
N1 Si1 C3 113.50(9) . .
N1 Si1 C4 115.79(10) . .
C3 Si1 C4 106.21(11) . .
N1 Si1 C2 110.94(8) . .
C3 Si1 C2 106.05(10) . .
C4 Si1 C2 103.43(10) . .
C3 Si1 Ca1 117.26(8) . .
C4 Si1 Ca1 135.91(8) . .
C2 Si1 Ca1 72.27(6) . .
N1 Si2 C6 112.55(9) . .
N1 Si2 C7 112.92(9) . .
C6 Si2 C7 105.55(12) . .
N1 Si2 C5 115.39(10) . .
C6 Si2 C5 103.97(11) . .
C7 Si2 C5 105.54(12) . .
C6 Si2 Ca1 86.39(7) . .
C7 Si2 Ca1 105.49(8) . .
C5 Si2 Ca1 143.08(8) . .
Si1 N1 Si2 121.48(9) . .
Si1 N1 Ca1 112.46(7) . .
Si2 N1 Ca1 125.64(8) . .
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 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C12 O11 Ca1 137.84(11) . .
C12 O11 Ca1 116.39(10) . 2
Ca1 O11 Ca1 105.64(5) . 2
O11 C12 C13 109.28(15) . .
O11 C12 C17 108.47(15) . .
C13 C12 C17 107.64(16) . .
O11 C12 C21 112.92(15) . .
C13 C12 C21 107.52(15) . .
C17 C12 C21 110.88(16) . .
C13 C12 Ca1 149.30(12) . 2
C17 C12 Ca1 92.92(11) . 2
C21 C12 Ca1 85.00(10) . 2
F14 C13 F16 106.99(16) . .
F14 C13 F15 105.82(17) . .
F16 C13 F15 107.46(17) . .
F14 C13 C12 111.45(16) . .
F16 C13 C12 113.04(17) . .
F15 C13 C12 111.68(16) . .
F18 C17 F19 107.81(18) . .
F18 C17 F20 106.10(18) . .
F19 C17 F20 106.11(17) . .
F18 C17 C12 113.37(18) . .
F19 C17 C12 113.57(18) . .
F20 C17 C12 109.38(16) . .
C17 F20 Ca1 110.90(11) . 2
N22 C21 C12 113.91(15) . .
N22 C21 H21A 108.8 . .
C12 C21 H21A 108.8 . .
N22 C21 H21B 108.8 . .
C12 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 N22 C27 110.15(15) . .
C21 N22 C23 112.78(15) . .
C27 N22 C23 109.13(15) . .
C21 N22 Ca1 105.90(11) . 2
C27 N22 Ca1 105.00(10) . 2
C23 N22 Ca1 113.57(11) . 2
N22 C23 C24 117.96(16) . .
N22 C23 H23A 107.8 . .
C24 C23 H23A 107.8 . .
N22 C23 H23B 107.8 . .
C24 C23 H23B 107.8 . .
H23A C23 H23B 107.2 . .
O25 C24 C23 111.32(17) . .
O25 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
O25 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108 . .
C24 O25 C26 111.48(19) . .
O25 C26 H26A 109.5 . .
O25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N22 C27 C28 112.16(15) . .
N22 C27 H27A 109.2 . .
C28 C27 H27A 109.2 . .
N22 C27 H27B 109.2 . .
C28 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
O29 C28 C27 109.40(15) . .
O29 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
O29 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
C30 O29 C28 113.55(15) . .
C30 O29 Ca1 132.65(13) . 2
C28 O29 Ca1 113.78(10) . 2
O29 C30 H30A 109.5 . .
O29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O11 2.3319(13) .
Ca1 N1 2.3321(15) .
Ca1 O11 2.3434(12) 2
Ca1 O29 2.3748(13) 2
Ca1 N22 2.7189(16) 2
Ca1 F20 2.9200(13) 2
Ca1 C12 3.2004(18) 2
Ca1 Si1 3.3679(6) .
Ca1 Si2 3.5963(6) .
Ca1 Ca1 3.7251(7) 2
Si1 N1 1.6970(15) .
Si1 C3 1.889(2) .
Si1 C4 1.889(2) .
Si1 C2 1.893(2) .
Si2 N1 1.6974(16) .
Si2 C6 1.876(2) .
Si2 C7 1.878(2) .
Si2 C5 1.888(2) .
C2 H2A 0.98 .
C2 H2B 0.98 .
C2 H2C 0.98 .
C3 H3A 0.98 .
C3 H3B 0.98 .
C3 H3C 0.98 .
C4 H4A 0.98 .
C4 H4B 0.98 .
C4 H4C 0.98 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
O11 C12 1.374(2) .
O11 Ca1 2.3434(12) 2
C12 C13 1.549(3) .
C12 C17 1.551(3) .
C12 C21 1.553(3) .
C12 Ca1 3.2004(18) 2
C13 F14 1.335(2) .
C13 F16 1.340(2) .
C13 F15 1.341(2) .
C17 F18 1.332(3) .
C17 F19 1.345(3) .
C17 F20 1.349(2) .
F20 Ca1 2.9200(13) 2
C21 N22 1.480(2) .
C21 H21A 0.99 .
C21 H21B 0.99 .
N22 C27 1.491(2) .
N22 C23 1.492(2) .
N22 Ca1 2.7189(16) 2
C23 C24 1.519(3) .
C23 H23A 0.99 .
C23 H23B 0.99 .
C24 O25 1.410(3) .
C24 H24A 0.99 .
C24 H24B 0.99 .
O25 C26 1.423(3) .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 C28 1.506(3) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 O29 1.446(2) .
C28 H28A 0.99 .
C28 H28B 0.99 .
O29 C30 1.419(3) .
O29 Ca1 2.3748(13) 2
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
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_4
O11 Ca1 Si1 N1 -126.88(9) . .
O11 Ca1 Si1 N1 153.40(9) 2 .
O29 Ca1 Si1 N1 -7.13(10) 2 .
N22 Ca1 Si1 N1 75.80(9) 2 .
F20 Ca1 Si1 N1 121.97(9) 2 .
C12 Ca1 Si1 N1 129.70(9) 2 .
Si2 Ca1 Si1 N1 -3.66(8) . .
Ca1 Ca1 Si1 N1 -164.82(8) 2 .
O11 Ca1 Si1 C3 138.40(9) . .
N1 Ca1 Si1 C3 -94.72(12) . .
O11 Ca1 Si1 C3 58.67(9) 2 .
O29 Ca1 Si1 C3 -101.85(10) 2 .
N22 Ca1 Si1 C3 -18.93(9) 2 .
F20 Ca1 Si1 C3 27.25(9) 2 .
C12 Ca1 Si1 C3 34.98(9) 2 .
Si2 Ca1 Si1 C3 -98.38(8) . .
Ca1 Ca1 Si1 C3 100.46(8) 2 .
O11 Ca1 Si1 C4 -52.09(12) . .
N1 Ca1 Si1 C4 74.79(14) . .
O11 Ca1 Si1 C4 -131.81(12) 2 .
O29 Ca1 Si1 C4 67.66(13) 2 .
N22 Ca1 Si1 C4 150.59(12) 2 .
F20 Ca1 Si1 C4 -163.24(12) 2 .
C12 Ca1 Si1 C4 -155.50(12) 2 .
Si2 Ca1 Si1 C4 71.14(11) . .
Ca1 Ca1 Si1 C4 -90.03(11) 2 .
O11 Ca1 Si1 C2 39.08(8) . .
N1 Ca1 Si1 C2 165.97(11) . .
O11 Ca1 Si1 C2 -40.64(8) 2 .
O29 Ca1 Si1 C2 158.84(9) 2 .
N22 Ca1 Si1 C2 -118.24(8) 2 .
F20 Ca1 Si1 C2 -72.06(8) 2 .
C12 Ca1 Si1 C2 -64.33(8) 2 .
Si2 Ca1 Si1 C2 162.31(7) . .
Ca1 Ca1 Si1 C2 1.14(7) 2 .
O11 Ca1 Si2 N1 84.30(11) . .
O11 Ca1 Si2 N1 -59.32(13) 2 .
O29 Ca1 Si2 N1 -177.84(10) 2 .
N22 Ca1 Si2 N1 -108.63(10) 2 .
F20 Ca1 Si2 N1 -44.21(10) 2 .
C12 Ca1 Si2 N1 -73.87(11) 2 .
Si1 Ca1 Si2 N1 4.44(10) . .
Ca1 Ca1 Si2 N1 60.01(11) 2 .
O11 Ca1 Si2 C6 -129.49(9) . .
N1 Ca1 Si2 C6 146.21(13) . .
O11 Ca1 Si2 C6 86.88(12) 2 .
O29 Ca1 Si2 C6 -31.64(9) 2 .
N22 Ca1 Si2 C6 37.57(9) 2 .
F20 Ca1 Si2 C6 102.00(8) 2 .
C12 Ca1 Si2 C6 72.34(9) 2 .
Si1 Ca1 Si2 C6 150.65(8) . .
Ca1 Ca1 Si2 C6 -153.79(9) 2 .
O11 Ca1 Si2 C7 -24.35(10) . .
N1 Ca1 Si2 C7 -108.65(13) . .
O11 Ca1 Si2 C7 -167.98(12) 2 .
O29 Ca1 Si2 C7 73.50(10) 2 .
N22 Ca1 Si2 C7 142.71(10) 2 .
F20 Ca1 Si2 C7 -152.86(9) 2 .
C12 Ca1 Si2 C7 177.48(10) 2 .
Si1 Ca1 Si2 C7 -104.21(9) . .
Ca1 Ca1 Si2 C7 -48.65(11) 2 .
O11 Ca1 Si2 C5 121.93(13) . .
N1 Ca1 Si2 C5 37.62(16) . .
O11 Ca1 Si2 C5 -21.70(16) 2 .
O29 Ca1 Si2 C5 -140.22(13) 2 .
N22 Ca1 Si2 C5 -71.01(13) 2 .
F20 Ca1 Si2 C5 -6.59(13) 2 .
C12 Ca1 Si2 C5 -36.24(14) 2 .
Si1 Ca1 Si2 C5 42.06(13) . .
Ca1 Ca1 Si2 C5 97.63(14) 2 .
C3 Si1 N1 Si2 -82.02(13) . .
C4 Si1 N1 Si2 41.23(15) . .
C2 Si1 N1 Si2 158.69(11) . .
Ca1 Si1 N1 Si2 173.01(15) . .
C3 Si1 N1 Ca1 104.97(10) . .
C4 Si1 N1 Ca1 -131.78(10) . .
C2 Si1 N1 Ca1 -14.32(11) . .
C6 Si2 N1 Si1 151.01(12) . .
C7 Si2 N1 Si1 -89.60(14) . .
C5 Si2 N1 Si1 31.90(14) . .
Ca1 Si2 N1 Si1 -172.04(17) . .
C6 Si2 N1 Ca1 -36.95(14) . .
C7 Si2 N1 Ca1 82.44(13) . .
C5 Si2 N1 Ca1 -156.05(10) . .
O11 Ca1 N1 Si1 62.91(9) . .
O11 Ca1 N1 Si1 -39.13(12) 2 .
O29 Ca1 N1 Si1 174.97(7) 2 .
N22 Ca1 N1 Si1 -112.42(8) 2 .
F20 Ca1 N1 Si1 -51.44(7) 2 .
C12 Ca1 N1 Si1 -63.11(10) 2 .
Si2 Ca1 N1 Si1 172.66(16) . .
Ca1 Ca1 N1 Si1 22.86(12) 2 .
O11 Ca1 N1 Si2 -109.75(9) . .
O11 Ca1 N1 Si2 148.21(8) 2 .
O29 Ca1 N1 Si2 2.31(11) 2 .
N22 Ca1 N1 Si2 74.92(10) 2 .
F20 Ca1 N1 Si2 135.89(10) 2 .
C12 Ca1 N1 Si2 124.23(9) 2 .
Si1 Ca1 N1 Si2 -172.66(16) . .
Ca1 Ca1 N1 Si2 -149.80(6) 2 .
N1 Ca1 O11 C12 44.40(18) . .
O11 Ca1 O11 C12 -175.40(19) 2 .
O29 Ca1 O11 C12 -75.05(16) 2 .
N22 Ca1 O11 C12 -142.36(15) 2 .
F20 Ca1 O11 C12 139.77(15) 2 .
C12 Ca1 O11 C12 -176.73(13) 2 .
Si1 Ca1 O11 C12 69.78(16) . .
Si2 Ca1 O11 C12 18.36(17) . .
Ca1 Ca1 O11 C12 -175.40(19) 2 .
N1 Ca1 O11 Ca1 -140.20(5) . 2
O11 Ca1 O11 Ca1 0 2 2
O29 Ca1 O11 Ca1 100.35(5) 2 2
N22 Ca1 O11 Ca1 33.03(9) 2 2
F20 Ca1 O11 Ca1 -44.84(6) 2 2
C12 Ca1 O11 Ca1 -1.33(5) 2 2
Si1 Ca1 O11 Ca1 -114.82(4) . 2
Si2 Ca1 O11 Ca1 -166.24(3) . 2
Ca1 O11 C12 C13 -14.4(2) . .
Ca1 O11 C12 C13 170.51(11) 2 .
Ca1 O11 C12 C17 102.65(17) . .
Ca1 O11 C12 C17 -72.40(16) 2 .
Ca1 O11 C12 C21 -134.04(14) . .
Ca1 O11 C12 C21 50.90(17) 2 .
Ca1 O11 C12 Ca1 175.1(2) . 2
O11 C12 C13 F14 -70.3(2) . .
C17 C12 C13 F14 172.10(17) . .
C21 C12 C13 F14 52.6(2) . .
Ca1 C12 C13 F14 -58.1(3) 2 .
O11 C12 C13 F16 169.15(16) . .
C17 C12 C13 F16 51.5(2) . .
C21 C12 C13 F16 -68.0(2) . .
Ca1 C12 C13 F16 -178.62(17) 2 .
O11 C12 C13 F15 47.8(2) . .
C17 C12 C13 F15 -69.8(2) . .
C21 C12 C13 F15 170.71(16) . .
Ca1 C12 C13 F15 60.1(3) 2 .
O11 C12 C17 F18 -68.4(2) . .
C13 C12 C17 F18 49.7(2) . .
C21 C12 C17 F18 167.08(16) . .
Ca1 C12 C17 F18 -107.15(16) 2 .
O11 C12 C17 F19 168.11(16) . .
C13 C12 C17 F19 -73.8(2) . .
C21 C12 C17 F19 43.6(2) . .
Ca1 C12 C17 F19 129.35(15) 2 .
O11 C12 C17 F20 49.8(2) . .
C13 C12 C17 F20 167.92(16) . .
C21 C12 C17 F20 -74.7(2) . .
Ca1 C12 C17 F20 11.03(17) 2 .
F18 C17 F20 Ca1 109.67(14) . 2
F19 C17 F20 Ca1 -135.83(13) . 2
C12 C17 F20 Ca1 -13.0(2) . 2
O11 C12 C21 N22 -50.6(2) . .
C13 C12 C21 N22 -171.21(15) . .
C17 C12 C21 N22 71.4(2) . .
Ca1 C12 C21 N22 -19.86(14) 2 .
C12 C21 N22 C27 137.50(16) . .
C12 C21 N22 C23 -100.32(18) . .
C12 C21 N22 Ca1 24.47(17) . 2
C21 N22 C23 C24 -64.8(2) . .
C27 N22 C23 C24 58.0(2) . .
Ca1 N22 C23 C24 174.73(14) 2 .
N22 C23 C24 O25 -80.5(2) . .
C23 C24 O25 C26 -176.4(2) . .
C21 N22 C27 C28 -78.27(19) . .
C23 N22 C27 C28 157.41(15) . .
Ca1 N22 C27 C28 35.34(17) 2 .
N22 C27 C28 O29 -62.1(2) . .
C27 C28 O29 C30 -122.6(2) . .
C27 C28 O29 Ca1 55.92(17) . 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 203 30 ' '
