#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:42:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/92/4089217.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_4089217
loop_
_publ_author_name
'Roşca, Sorin-Claudiu'
'Caytan, Elsa'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 π Ligands in Alkaline Earth Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1269
_journal_paper_doi               10.1021/acs.organomet.7b00006
_journal_volume                  36
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H72 Ca2 F12 N4 O4 Si4'
_chemical_formula_sum            'C42 H72 Ca2 F12 N4 O4 Si4'
_chemical_formula_weight         1117.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                112.505(3)
_cell_angle_beta                 98.047(3)
_cell_angle_gamma                109.255(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0188(8)
_cell_length_b                   13.1073(9)
_cell_length_c                   13.1428(10)
_cell_measurement_reflns_used    3949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.26
_cell_measurement_wavelength     0.71073
_cell_volume                     1576.5(2)
_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),
          CRYSCALc (T. Roisnel, local program, 2014)
;
_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 0.983
_diffrn_measured_fraction_theta_max 0.974
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14739
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.850
_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    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_platon_squeeze_details
;
;
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                4811
_reflns_number_total             7035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7b00006_si_002.cif
_cod_data_source_block           '[5-Ca(THF)]2'
_cod_database_code               4089217
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 0.39228(5) 0.43130(5) 0.84916(5) 0.02425(16) Uani 1 1 d .
N1 N 0.1703(2) 0.3488(2) 0.7367(2) 0.0399(6) Uani 1 1 d .
Si1 Si 0.06058(10) 0.33483(10) 0.81332(9) 0.0503(3) Uani 1 1 d .
H1 H 0.149(3) 0.381(3) 0.925(3) 0.05 Uiso 1 1 d .
Si2 Si 0.13865(9) 0.32598(9) 0.59969(9) 0.0472(3) Uani 1 1 d .
H2 H 0.260(3) 0.342(3) 0.578(3) 0.05 Uiso 1 1 d .
C1 C -0.0446(4) 0.4235(4) 0.8200(4) 0.0668(12) Uani 1 1 d .
H1A H 0.0134 0.5071 0.8383 0.1 Uiso 1 1 calc R
H1B H -0.0884 0.4244 0.8801 0.1 Uiso 1 1 calc R
H1C H -0.1136 0.3851 0.745 0.1 Uiso 1 1 calc R
C2 C -0.0601(5) 0.1756(4) 0.7689(5) 0.0816(14) Uani 1 1 d .
H2A H -0.1236 0.1422 0.6922 0.122 Uiso 1 1 calc R
H2B H -0.1102 0.1753 0.825 0.122 Uiso 1 1 calc R
H2C H -0.01 0.1257 0.7664 0.122 Uiso 1 1 calc R
C3 C 0.0905(4) 0.4378(4) 0.5713(4) 0.0725(13) Uani 1 1 d .
H3A H 0.0009 0.4273 0.58 0.109 Uiso 1 1 calc R
H3B H 0.0886 0.4247 0.4924 0.109 Uiso 1 1 calc R
H3C H 0.1566 0.5204 0.6266 0.109 Uiso 1 1 calc R
C4 C 0.0115(5) 0.1717(4) 0.4889(3) 0.0725(13) Uani 1 1 d .
H4A H 0.0405 0.1101 0.4937 0.109 Uiso 1 1 calc R
H4B H 0.0033 0.1665 0.4117 0.109 Uiso 1 1 calc R
H4C H -0.0761 0.1574 0.5031 0.109 Uiso 1 1 calc R
O11 O 0.55267(19) 0.52767(18) 0.77284(17) 0.0341(5) Uani 1 1 d .
C12 C 0.6960(3) 0.5573(3) 0.8125(3) 0.0436(8) Uani 1 1 d .
H12A H 0.7093 0.4917 0.8255 0.052 Uiso 1 1 calc R
H12B H 0.7423 0.6344 0.8853 0.052 Uiso 1 1 calc R
C13 C 0.7490(4) 0.5697(4) 0.7152(4) 0.0643(11) Uani 1 1 d .
H13A H 0.7307 0.4895 0.652 0.077 Uiso 1 1 calc R
H13B H 0.847 0.6222 0.7435 0.077 Uiso 1 1 calc R
C14 C 0.6664(5) 0.6296(5) 0.6765(4) 0.0778(14) Uani 1 1 d .
H14A H 0.7051 0.7181 0.7287 0.093 Uiso 1 1 calc R
H14B H 0.6619 0.6163 0.5964 0.093 Uiso 1 1 calc R
C15 C 0.5288(4) 0.5653(3) 0.6842(3) 0.0496(9) Uani 1 1 d .
H15A H 0.4836 0.6209 0.7058 0.06 Uiso 1 1 calc R
H15B H 0.4711 0.4937 0.6091 0.06 Uiso 1 1 calc R
O21 O 0.52345(18) 0.39451(16) 0.97376(15) 0.0265(4) Uani 1 1 d .
C22 C 0.5162(3) 0.2796(2) 0.9380(2) 0.0276(6) Uani 1 1 d .
C23 C 0.3910(3) 0.2008(3) 0.9578(3) 0.0388(7) Uani 1 1 d .
F24 F 0.28498(18) 0.22353(17) 0.92715(17) 0.0473(5) Uani 1 1 d .
F25 F 0.4088(2) 0.22410(17) 1.06864(17) 0.0511(5) Uani 1 1 d .
F26 F 0.3528(2) 0.08084(16) 0.89692(19) 0.0563(6) Uani 1 1 d .
C27 C 0.6426(3) 0.2844(3) 1.0119(3) 0.0376(7) Uani 1 1 d .
F28 F 0.6303(2) 0.17427(17) 0.99872(17) 0.0548(6) Uani 1 1 d .
F29 F 0.6682(2) 0.35450(16) 1.12495(15) 0.0460(5) Uani 1 1 d .
F30 F 0.75378(19) 0.3322(2) 0.98606(17) 0.0533(5) Uani 1 1 d .
C31 C 0.5139(3) 0.2192(3) 0.8102(2) 0.0310(6) Uani 1 1 d .
H31A H 0.6048 0.2586 0.8049 0.037 Uiso 1 1 calc R
H31B H 0.494 0.1324 0.786 0.037 Uiso 1 1 calc R
N32 N 0.4146(2) 0.2266(2) 0.7294(2) 0.0324(6) Uani 1 1 d .
C33 C 0.2824(3) 0.1182(3) 0.6781(3) 0.0435(8) Uani 1 1 d .
H33A H 0.2281 0.1162 0.6111 0.065 Uiso 1 1 calc R
H33B H 0.2344 0.1229 0.736 0.065 Uiso 1 1 calc R
H33C H 0.2979 0.0441 0.6536 0.065 Uiso 1 1 calc R
C34 C 0.4668(3) 0.2395(3) 0.6351(2) 0.0381(7) Uani 1 1 d .
H34A H 0.5511 0.315 0.6697 0.046 Uiso 1 1 calc R
H34B H 0.4002 0.2493 0.585 0.046 Uiso 1 1 calc R
C35 C 0.4961(4) 0.1331(3) 0.5587(3) 0.0498(9) Uani 1 1 d .
H35A H 0.5719 0.1297 0.6055 0.06 Uiso 1 1 calc R
H35B H 0.4157 0.0557 0.5308 0.06 Uiso 1 1 calc R
C36 C 0.5314(3) 0.1467(3) 0.4562(3) 0.0370(7) Uani 1 1 d .
C37 C 0.6636(4) 0.2054(3) 0.4620(3) 0.0513(9) Uani 1 1 d .
H37 H 0.7339 0.2389 0.5317 0.062 Uiso 1 1 calc R
C38 C 0.6939(5) 0.2157(4) 0.3684(4) 0.0646(11) Uani 1 1 d .
H38 H 0.7853 0.2572 0.3742 0.077 Uiso 1 1 calc R
C39 C 0.5962(5) 0.1679(4) 0.2672(4) 0.0623(11) Uani 1 1 d .
H39 H 0.6195 0.1753 0.2027 0.075 Uiso 1 1 calc R
C40 C 0.4650(5) 0.1095(4) 0.2581(3) 0.0599(11) Uani 1 1 d .
H40 H 0.3964 0.0754 0.1871 0.072 Uiso 1 1 calc R
C41 C 0.4311(4) 0.0996(3) 0.3540(3) 0.0459(8) Uani 1 1 d .
H41 H 0.3392 0.0606 0.3486 0.055 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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
N1 Ca1 O21 138.72(8) . .
N1 Ca1 O21 120.85(9) . 2_667
O21 Ca1 O21 74.72(7) . 2_667
N1 Ca1 O11 113.81(9) . .
O21 Ca1 O11 102.44(7) . .
O21 Ca1 O11 92.27(7) 2_667 .
N1 Ca1 N32 91.01(9) . .
O21 Ca1 N32 70.66(7) . .
O21 Ca1 N32 144.53(7) 2_667 .
O11 Ca1 N32 87.84(8) . .
N1 Ca1 F29 74.75(7) . 2_667
O21 Ca1 F29 133.66(6) . 2_667
O21 Ca1 F29 58.99(5) 2_667 2_667
O11 Ca1 F29 78.72(7) . 2_667
N32 Ca1 F29 154.10(6) . 2_667
N1 Ca1 C22 122.52(8) . .
O21 Ca1 C22 21.93(6) . .
O21 Ca1 C22 96.29(7) 2_667 .
O11 Ca1 C22 105.91(7) . .
N32 Ca1 C22 50.11(7) . .
F29 Ca1 C22 155.24(6) 2_667 .
N1 Ca1 Si1 27.76(8) . .
O21 Ca1 Si1 119.11(5) . .
O21 Ca1 Si1 100.71(5) 2_667 .
O11 Ca1 Si1 138.36(5) . .
N32 Ca1 Si1 102.56(6) . .
F29 Ca1 Si1 74.80(4) 2_667 .
C22 Ca1 Si1 111.64(6) . .
N1 Ca1 Si2 25.12(7) . .
O21 Ca1 Si2 150.32(5) . .
O21 Ca1 Si2 132.45(5) 2_667 .
O11 Ca1 Si2 89.66(5) . .
N32 Ca1 Si2 83.01(6) . .
F29 Ca1 Si2 74.96(4) 2_667 .
C22 Ca1 Si2 128.61(5) . .
Si1 Ca1 Si2 52.78(3) . .
N1 Ca1 Ca1 142.67(8) . 2_667
O21 Ca1 Ca1 37.39(4) . 2_667
O21 Ca1 Ca1 37.33(4) 2_667 2_667
O11 Ca1 Ca1 99.23(5) . 2_667
N32 Ca1 Ca1 107.73(5) . 2_667
F29 Ca1 Ca1 96.30(4) 2_667 2_667
C22 Ca1 Ca1 59.06(5) . 2_667
Si1 Ca1 Ca1 115.01(3) . 2_667
Si2 Ca1 Ca1 166.17(3) . 2_667
Si2 N1 Si1 128.18(15) . .
Si2 N1 Ca1 118.89(14) . .
Si1 N1 Ca1 112.52(14) . .
N1 Si1 C2 115.24(19) . .
N1 Si1 C1 116.30(18) . .
C2 Si1 C1 106.1(2) . .
C2 Si1 Ca1 125.87(16) . .
C1 Si1 Ca1 127.87(15) . .
N1 Si1 H1 101.4(13) . .
C2 Si1 H1 108.1(14) . .
C1 Si1 H1 109.4(14) . .
Ca1 Si1 H1 61.7(13) . .
N1 Si2 C3 115.78(19) . .
N1 Si2 C4 115.85(18) . .
C3 Si2 C4 106.94(19) . .
C3 Si2 Ca1 118.40(15) . .
C4 Si2 Ca1 133.89(13) . .
N1 Si2 H2 104.7(13) . .
C3 Si2 H2 105.0(14) . .
C4 Si2 H2 107.7(14) . .
Ca1 Si2 H2 69.4(13) . .
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 . .
C15 O11 C12 109.4(2) . .
C15 O11 Ca1 128.30(19) . .
C12 O11 Ca1 122.34(18) . .
O11 C12 C13 104.6(3) . .
O11 C12 H12A 110.8 . .
C13 C12 H12A 110.8 . .
O11 C12 H12B 110.8 . .
C13 C12 H12B 110.8 . .
H12A C12 H12B 108.9 . .
C12 C13 C14 100.9(3) . .
C12 C13 H13A 111.6 . .
C14 C13 H13A 111.6 . .
C12 C13 H13B 111.6 . .
C14 C13 H13B 111.6 . .
H13A C13 H13B 109.4 . .
C15 C14 C13 102.9(3) . .
C15 C14 H14A 111.2 . .
C13 C14 H14A 111.2 . .
C15 C14 H14B 111.2 . .
C13 C14 H14B 111.2 . .
H14A C14 H14B 109.1 . .
O11 C15 C14 105.8(3) . .
O11 C15 H15A 110.6 . .
C14 C15 H15A 110.6 . .
O11 C15 H15B 110.6 . .
C14 C15 H15B 110.6 . .
H15A C15 H15B 108.7 . .
C22 O21 Ca1 118.56(16) . .
C22 O21 Ca1 134.95(16) . 2_667
Ca1 O21 Ca1 105.28(7) . 2_667
O21 C22 C27 109.5(2) . .
O21 C22 C23 109.5(2) . .
C27 C22 C23 107.3(2) . .
O21 C22 C31 112.8(2) . .
C27 C22 C31 106.6(2) . .
C23 C22 C31 111.0(2) . .
C27 C22 Ca1 145.36(19) . .
C23 C22 Ca1 100.06(17) . .
C31 C22 Ca1 82.16(15) . .
F25 C23 F26 106.4(2) . .
F25 C23 F24 106.0(3) . .
F26 C23 F24 106.9(3) . .
F25 C23 C22 113.2(3) . .
F26 C23 C22 113.8(3) . .
F24 C23 C22 110.0(2) . .
F30 C27 F29 105.9(3) . .
F30 C27 F28 106.9(3) . .
F29 C27 F28 107.1(2) . .
F30 C27 C22 112.0(2) . .
F29 C27 C22 111.5(2) . .
F28 C27 C22 112.9(3) . .
C27 F29 Ca1 108.04(16) . 2_667
N32 C31 C22 114.0(2) . .
N32 C31 H31A 108.8 . .
C22 C31 H31A 108.8 . .
N32 C31 H31B 108.8 . .
C22 C31 H31B 108.8 . .
H31A C31 H31B 107.6 . .
C31 N32 C34 110.3(2) . .
C31 N32 C33 112.3(2) . .
C34 N32 C33 109.0(2) . .
C31 N32 Ca1 105.98(16) . .
C34 N32 Ca1 106.75(16) . .
C33 N32 Ca1 112.22(18) . .
N32 C33 H33A 109.5 . .
N32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N32 C34 C35 115.5(2) . .
N32 C34 H34A 108.4 . .
C35 C34 H34A 108.4 . .
N32 C34 H34B 108.4 . .
C35 C34 H34B 108.4 . .
H34A C34 H34B 107.5 . .
C36 C35 C34 111.6(2) . .
C36 C35 H35A 109.3 . .
C34 C35 H35A 109.3 . .
C36 C35 H35B 109.3 . .
C34 C35 H35B 109.3 . .
H35A C35 H35B 108 . .
C37 C36 C41 118.5(3) . .
C37 C36 C35 121.2(3) . .
C41 C36 C35 120.3(3) . .
C38 C37 C36 120.5(4) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C37 121.3(4) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C38 C39 C40 119.9(4) . .
C38 C39 H39 120 . .
C40 C39 H39 120 . .
C39 C40 C41 119.7(3) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C36 C41 C40 120.0(4) . .
C36 C41 H41 120 . .
C40 C41 H41 120 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 N1 2.314(2) .
Ca1 O21 2.3247(18) .
Ca1 O21 2.3283(18) 2_667
Ca1 O11 2.391(2) .
Ca1 N32 2.654(2) .
Ca1 F29 3.0015(19) 2_667
Ca1 C22 3.210(3) .
Ca1 Si1 3.3456(12) .
Ca1 Si2 3.4484(11) .
Ca1 Ca1 3.6984(11) 2_667
N1 Si2 1.672(3) .
N1 Si1 1.687(3) .
Si1 C2 1.867(5) .
Si1 C1 1.882(4) .
Si1 H1 1.41(3) .
Si2 C3 1.855(4) .
Si2 C4 1.865(4) .
Si2 H2 1.37(3) .
C1 H1A 0.98 .
C1 H1B 0.98 .
C1 H1C 0.98 .
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 .
O11 C15 1.452(4) .
O11 C12 1.458(4) .
C12 C13 1.519(5) .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.532(6) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C15 1.512(5) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 H15A 0.99 .
C15 H15B 0.99 .
O21 C22 1.365(3) .
O21 Ca1 2.3282(18) 2_667
C22 C27 1.550(4) .
C22 C23 1.551(4) .
C22 C31 1.552(4) .
C23 F25 1.339(4) .
C23 F26 1.340(3) .
C23 F24 1.344(4) .
C27 F30 1.335(4) .
C27 F29 1.340(3) .
C27 F28 1.343(3) .
F29 Ca1 3.0015(19) 2_667
C31 N32 1.469(3) .
C31 H31A 0.99 .
C31 H31B 0.99 .
N32 C34 1.480(4) .
N32 C33 1.491(4) .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 C35 1.540(4) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C35 C36 1.511(4) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 C37 1.380(5) .
C36 C41 1.381(4) .
C37 C38 1.361(5) .
C37 H37 0.95 .
C38 C39 1.356(6) .
C38 H38 0.95 .
C39 C40 1.357(6) .
C39 H39 0.95 .
C40 C41 1.403(5) .
C40 H40 0.95 .
C41 H41 0.95 .
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
O21 Ca1 N1 Si2 -132.28(13) . .
O21 Ca1 N1 Si2 125.30(14) 2_667 .
O11 Ca1 N1 Si2 17.00(18) . .
N32 Ca1 N1 Si2 -71.08(15) . .
F29 Ca1 N1 Si2 87.00(14) 2_667 .
C22 Ca1 N1 Si2 -112.55(14) . .
Si1 Ca1 N1 Si2 173.2(3) . .
Ca1 Ca1 N1 Si2 167.21(8) 2_667 .
O21 Ca1 N1 Si1 54.49(19) . .
O21 Ca1 N1 Si1 -47.93(16) 2_667 .
O11 Ca1 N1 Si1 -156.24(11) . .
N32 Ca1 N1 Si1 115.68(13) . .
F29 Ca1 N1 Si1 -86.24(13) 2_667 .
C22 Ca1 N1 Si1 74.22(16) . .
Si2 Ca1 N1 Si1 -173.2(3) . .
Ca1 Ca1 N1 Si1 -6.0(2) 2_667 .
Si2 N1 Si1 C2 71.0(3) . .
Ca1 N1 Si1 C2 -116.5(2) . .
Si2 N1 Si1 C1 -54.0(3) . .
Ca1 N1 Si1 C1 118.46(18) . .
Si2 N1 Si1 Ca1 -172.5(3) . .
O21 Ca1 Si1 N1 -142.07(15) . .
O21 Ca1 Si1 N1 139.56(15) 2_667 .
O11 Ca1 Si1 N1 33.69(16) . .
N32 Ca1 Si1 N1 -67.39(15) . .
F29 Ca1 Si1 N1 86.05(14) 2_667 .
C22 Ca1 Si1 N1 -119.19(15) . .
Si2 Ca1 Si1 N1 3.60(14) . .
Ca1 Ca1 Si1 N1 175.97(14) 2_667 .
N1 Ca1 Si1 C2 87.3(2) . .
O21 Ca1 Si1 C2 -54.8(2) . .
O21 Ca1 Si1 C2 -133.1(2) 2_667 .
O11 Ca1 Si1 C2 121.0(2) . .
N32 Ca1 Si1 C2 19.9(2) . .
F29 Ca1 Si1 C2 173.4(2) 2_667 .
C22 Ca1 Si1 C2 -31.9(2) . .
Si2 Ca1 Si1 C2 90.9(2) . .
Ca1 Ca1 Si1 C2 -96.7(2) 2_667 .
N1 Ca1 Si1 C1 -86.7(2) . .
O21 Ca1 Si1 C1 131.23(18) . .
O21 Ca1 Si1 C1 52.86(18) 2_667 .
O11 Ca1 Si1 C1 -53.01(19) . .
N32 Ca1 Si1 C1 -154.09(18) . .
F29 Ca1 Si1 C1 -0.65(17) 2_667 .
C22 Ca1 Si1 C1 154.11(18) . .
Si2 Ca1 Si1 C1 -83.10(17) . .
Ca1 Ca1 Si1 C1 89.27(17) 2_667 .
Si1 N1 Si2 C3 68.5(3) . .
Ca1 N1 Si2 C3 -103.5(2) . .
Si1 N1 Si2 C4 -57.9(3) . .
Ca1 N1 Si2 C4 130.07(19) . .
Si1 N1 Si2 Ca1 172.0(3) . .
O21 Ca1 Si2 N1 80.38(19) . .
O21 Ca1 Si2 N1 -71.72(17) 2_667 .
O11 Ca1 Si2 N1 -164.49(16) . .
N32 Ca1 Si2 N1 107.65(16) . .
F29 Ca1 Si2 N1 -86.08(16) 2_667 .
C22 Ca1 Si2 N1 85.26(17) . .
Si1 Ca1 Si2 N1 -3.95(15) . .
Ca1 Ca1 Si2 N1 -34.2(2) 2_667 .
N1 Ca1 Si2 C3 95.6(2) . .
O21 Ca1 Si2 C3 175.9(2) . .
O21 Ca1 Si2 C3 23.8(2) 2_667 .
O11 Ca1 Si2 C3 -68.94(19) . .
N32 Ca1 Si2 C3 -156.80(19) . .
F29 Ca1 Si2 C3 9.47(19) 2_667 .
C22 Ca1 Si2 C3 -179.18(19) . .
Si1 Ca1 Si2 C3 91.60(19) . .
Ca1 Ca1 Si2 C3 61.4(2) 2_667 .
N1 Ca1 Si2 C4 -72.8(3) . .
O21 Ca1 Si2 C4 7.5(3) . .
O21 Ca1 Si2 C4 -144.6(2) 2_667 .
O11 Ca1 Si2 C4 122.7(2) . .
N32 Ca1 Si2 C4 34.8(2) . .
F29 Ca1 Si2 C4 -158.9(2) 2_667 .
C22 Ca1 Si2 C4 12.4(2) . .
Si1 Ca1 Si2 C4 -76.8(2) . .
Ca1 Ca1 Si2 C4 -107.0(3) 2_667 .
N1 Ca1 O11 C15 15.9(3) . .
O21 Ca1 O11 C15 175.7(2) . .
O21 Ca1 O11 C15 -109.5(2) 2_667 .
N32 Ca1 O11 C15 106.0(2) . .
F29 Ca1 O11 C15 -51.7(2) 2_667 .
C22 Ca1 O11 C15 153.3(2) . .
Si1 Ca1 O11 C15 -0.5(3) . .
Si2 Ca1 O11 C15 23.0(2) . .
Ca1 Ca1 O11 C15 -146.4(2) 2_667 .
N1 Ca1 O11 C12 -163.9(2) . .
O21 Ca1 O11 C12 -4.1(2) . .
O21 Ca1 O11 C12 70.7(2) 2_667 .
N32 Ca1 O11 C12 -73.8(2) . .
F29 Ca1 O11 C12 128.5(2) 2_667 .
C22 Ca1 O11 C12 -26.5(2) . .
Si1 Ca1 O11 C12 179.67(18) . .
Si2 Ca1 O11 C12 -156.8(2) . .
Ca1 Ca1 O11 C12 33.8(2) 2_667 .
C15 O11 C12 C13 -20.9(3) . .
Ca1 O11 C12 C13 158.9(2) . .
O11 C12 C13 C14 37.0(4) . .
C12 C13 C14 C15 -39.2(4) . .
C12 O11 C15 C14 -4.4(4) . .
Ca1 O11 C15 C14 175.7(2) . .
C13 C14 C15 O11 27.7(4) . .
N1 Ca1 O21 C22 49.7(2) . .
O21 Ca1 O21 C22 169.3(2) 2_667 .
O11 Ca1 O21 C22 -101.75(18) . .
N32 Ca1 O21 C22 -18.55(18) . .
F29 Ca1 O21 C22 172.06(16) 2_667 .
Si1 Ca1 O21 C22 75.37(18) . .
Si2 Ca1 O21 C22 10.3(2) . .
Ca1 Ca1 O21 C22 169.3(2) 2_667 .
N1 Ca1 O21 Ca1 -119.64(13) . 2_667
O21 Ca1 O21 Ca1 0 2_667 2_667
O11 Ca1 O21 Ca1 88.96(8) . 2_667
N32 Ca1 O21 Ca1 172.16(10) . 2_667
F29 Ca1 O21 Ca1 2.77(12) 2_667 2_667
C22 Ca1 O21 Ca1 -169.3(2) . 2_667
Si1 Ca1 O21 Ca1 -93.92(7) . 2_667
Si2 Ca1 O21 Ca1 -159.02(7) . 2_667
Ca1 O21 C22 C27 160.59(18) . .
Ca1 O21 C22 C27 -34.1(3) 2_667 .
Ca1 O21 C22 C23 -82.0(2) . .
Ca1 O21 C22 C23 83.3(3) 2_667 .
Ca1 O21 C22 C31 42.1(3) . .
Ca1 O21 C22 C31 -152.59(18) 2_667 .
Ca1 O21 C22 Ca1 165.3(3) 2_667 .
N1 Ca1 C22 O21 -143.40(18) . .
O21 Ca1 C22 O21 -10.4(2) 2_667 .
O11 Ca1 C22 O21 83.79(18) . .
N32 Ca1 C22 O21 157.0(2) . .
F29 Ca1 C22 O21 -13.8(3) 2_667 .
Si1 Ca1 C22 O21 -114.57(17) . .
Si2 Ca1 C22 O21 -173.51(15) . .
Ca1 Ca1 C22 O21 -7.56(15) 2_667 .
N1 Ca1 C22 C27 -176.9(3) . .
O21 Ca1 C22 C27 -33.5(3) . .
O21 Ca1 C22 C27 -43.9(3) 2_667 .
O11 Ca1 C22 C27 50.3(3) . .
N32 Ca1 C22 C27 123.5(4) . .
F29 Ca1 C22 C27 -47.3(4) 2_667 .
Si1 Ca1 C22 C27 -148.0(3) . .
Si2 Ca1 C22 C27 153.0(3) . .
Ca1 Ca1 C22 C27 -41.0(3) 2_667 .
N1 Ca1 C22 C23 -34.9(2) . .
O21 Ca1 C22 C23 108.5(3) . .
O21 Ca1 C22 C23 98.15(17) 2_667 .
O11 Ca1 C22 C23 -167.67(16) . .
N32 Ca1 C22 C23 -94.49(19) . .
F29 Ca1 C22 C23 94.7(2) 2_667 .
Si1 Ca1 C22 C23 -6.03(18) . .
Si2 Ca1 C22 C23 -64.97(18) . .
Ca1 Ca1 C22 C23 100.98(17) 2_667 .
N1 Ca1 C22 C31 75.19(19) . .
O21 Ca1 C22 C31 -141.4(3) . .
O21 Ca1 C22 C31 -151.80(16) 2_667 .
O11 Ca1 C22 C31 -57.62(17) . .
N32 Ca1 C22 C31 15.56(15) . .
F29 Ca1 C22 C31 -155.22(16) 2_667 .
Si1 Ca1 C22 C31 104.02(15) . .
Si2 Ca1 C22 C31 45.08(18) . .
Ca1 Ca1 C22 C31 -148.97(17) 2_667 .
O21 C22 C23 F25 -76.4(3) . .
C27 C22 C23 F25 42.3(3) . .
C31 C22 C23 F25 158.4(2) . .
Ca1 C22 C23 F25 -116.2(2) . .
O21 C22 C23 F26 161.9(2) . .
C27 C22 C23 F26 -79.4(3) . .
C31 C22 C23 F26 36.7(4) . .
Ca1 C22 C23 F26 122.1(2) . .
O21 C22 C23 F24 42.0(3) . .
C27 C22 C23 F24 160.7(2) . .
C31 C22 C23 F24 -83.2(3) . .
Ca1 C22 C23 F24 2.2(2) . .
O21 C22 C27 F30 -72.1(3) . .
C23 C22 C27 F30 169.2(2) . .
C31 C22 C27 F30 50.2(3) . .
Ca1 C22 C27 F30 -50.2(4) . .
O21 C22 C27 F29 46.4(3) . .
C23 C22 C27 F29 -72.3(3) . .
C31 C22 C27 F29 168.7(2) . .
Ca1 C22 C27 F29 68.3(4) . .
O21 C22 C27 F28 167.1(2) . .
C23 C22 C27 F28 48.3(3) . .
C31 C22 C27 F28 -70.6(3) . .
Ca1 C22 C27 F28 -171.1(2) . .
F30 C27 F29 Ca1 84.3(2) . 2_667
F28 C27 F29 Ca1 -161.80(19) . 2_667
C22 C27 F29 Ca1 -37.8(3) . 2_667
O21 C22 C31 N32 -49.5(3) . .
C27 C22 C31 N32 -169.7(2) . .
C23 C22 C31 N32 73.8(3) . .
Ca1 C22 C31 N32 -24.0(2) . .
C22 C31 N32 C34 145.7(2) . .
C22 C31 N32 C33 -92.4(3) . .
C22 C31 N32 Ca1 30.5(3) . .
N1 Ca1 N32 C31 -150.28(18) . .
O21 Ca1 N32 C31 -8.06(17) . .
O21 Ca1 N32 C31 5.0(2) 2_667 .
O11 Ca1 N32 C31 95.92(18) . .
F29 Ca1 N32 C31 154.18(17) 2_667 .
C22 Ca1 N32 C31 -16.97(16) . .
Si1 Ca1 N32 C31 -124.81(17) . .
Si2 Ca1 N32 C31 -174.15(18) . .
Ca1 Ca1 N32 C31 -3.07(18) 2_667 .
N1 Ca1 N32 C34 92.10(19) . .
O21 Ca1 N32 C34 -125.68(19) . .
O21 Ca1 N32 C34 -112.57(19) 2_667 .
O11 Ca1 N32 C34 -21.69(18) . .
F29 Ca1 N32 C34 36.6(3) 2_667 .
C22 Ca1 N32 C34 -134.6(2) . .
Si1 Ca1 N32 C34 117.58(17) . .
Si2 Ca1 N32 C34 68.24(17) . .
Ca1 Ca1 N32 C34 -120.69(17) 2_667 .
N1 Ca1 N32 C33 -27.3(2) . .
O21 Ca1 N32 C33 114.9(2) . .
O21 Ca1 N32 C33 128.02(19) 2_667 .
O11 Ca1 N32 C33 -141.10(19) . .
F29 Ca1 N32 C33 -82.8(2) 2_667 .
C22 Ca1 N32 C33 106.0(2) . .
Si1 Ca1 N32 C33 -1.83(19) . .
Si2 Ca1 N32 C33 -51.17(18) . .
Ca1 Ca1 N32 C33 119.90(18) 2_667 .
C31 N32 C34 C35 61.6(4) . .
C33 N32 C34 C35 -62.2(4) . .
Ca1 N32 C34 C35 176.3(2) . .
N32 C34 C35 C36 172.7(3) . .
C34 C35 C36 C37 91.4(4) . .
C34 C35 C36 C41 -88.9(4) . .
C41 C36 C37 C38 -0.5(5) . .
C35 C36 C37 C38 179.3(3) . .
C36 C37 C38 C39 -0.7(6) . .
C37 C38 C39 C40 0.7(6) . .
C38 C39 C40 C41 0.5(6) . .
C37 C36 C41 C40 1.6(5) . .
C35 C36 C41 C40 -178.2(3) . .
C39 C40 C41 C36 -1.6(5) . .
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 0.000 0.000 0.000 230 27 ' '
