#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:42:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/92/4089216.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_4089216
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         'C32 H60 Ca2 F12 N4 O2 Si4'
_chemical_formula_sum            'C32 H60 Ca2 F12 N4 O2 Si4'
_chemical_formula_weight         953.36
_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                95.334(9)
_cell_angle_beta                 105.458(7)
_cell_angle_gamma                114.326(7)
_cell_formula_units_Z            1
_cell_length_a                   10.3552(14)
_cell_length_b                   11.165(2)
_cell_length_c                   11.811(2)
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.42
_cell_measurement_wavelength     0.71073
_cell_volume                     1166.9(3)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0472
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14772
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.900
_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    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.042
_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)+(0.0297P)²+0.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                3691
_reflns_number_total             5266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7b00006_si_002.cif
_cod_data_source_block           '[4-Ca]2'
_cod_database_code               4089216
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca -0.00877(5) 0.05153(5) 0.14717(4) 0.02215(12) Uani 1 1 d . . .
Si1 Si -0.01799(7) 0.35556(7) 0.13737(6) 0.02896(17) Uani 1 1 d . . .
HSI1 H 0.025(3) 0.150(3) 0.411(2) 0.05 Uiso 1 1 d . . .
Si2 Si 0.02350(7) 0.27079(7) 0.37440(6) 0.03190(17) Uani 1 1 d . . .
HSI2 H -0.010(3) 0.307(3) 0.022(2) 0.05 Uiso 1 1 d . . .
N1 N -0.0122(2) 0.24541(19) 0.22448(17) 0.0292(5) Uani 1 1 d . . .
C2 C 0.1394(3) 0.5317(2) 0.1994(2) 0.0372(6) Uani 1 1 d . . .
H2A H 0.1333 0.5719 0.274 0.056 Uiso 1 1 calc R . .
H2B H 0.1312 0.5862 0.14 0.056 Uiso 1 1 calc R . .
H2C H 0.2361 0.529 0.2167 0.056 Uiso 1 1 calc R . .
C3 C -0.1959(3) 0.3735(2) 0.0992(2) 0.0361(6) Uani 1 1 d . . .
H3A H -0.281 0.287 0.0514 0.054 Uiso 1 1 calc R . .
H3B H -0.1878 0.4428 0.0524 0.054 Uiso 1 1 calc R . .
H3C H -0.2117 0.4001 0.1738 0.054 Uiso 1 1 calc R . .
C4 C -0.1223(3) 0.2931(3) 0.4262(2) 0.0463(7) Uani 1 1 d . . .
H4A H -0.1274 0.3748 0.4068 0.069 Uiso 1 1 calc R . .
H4B H -0.0956 0.3016 0.5137 0.069 Uiso 1 1 calc R . .
H4C H -0.2204 0.2145 0.3853 0.069 Uiso 1 1 calc R . .
C5 C 0.2126(3) 0.4115(3) 0.4692(2) 0.0408(6) Uani 1 1 d . . .
H5A H 0.291 0.4017 0.4437 0.061 Uiso 1 1 calc R . .
H5B H 0.2304 0.4078 0.5543 0.061 Uiso 1 1 calc R . .
H5C H 0.215 0.4985 0.4592 0.061 Uiso 1 1 calc R . .
O11 O 0.15981(14) 0.07000(15) 0.04799(13) 0.0244(3) Uani 1 1 d . . .
C12 C 0.3142(2) 0.1382(2) 0.07866(19) 0.0235(5) Uani 1 1 d . . .
C13 C 0.3756(2) 0.2659(3) 0.1793(2) 0.0317(6) Uani 1 1 d . . .
F14 F 0.34510(16) 0.36195(14) 0.13854(13) 0.0438(4) Uani 1 1 d . . .
F15 F 0.31182(15) 0.23710(15) 0.26574(12) 0.0415(4) Uani 1 1 d . . .
F16 F 0.52452(14) 0.32213(15) 0.23527(13) 0.0459(4) Uani 1 1 d . . .
C17 C 0.3819(2) 0.0465(2) 0.1295(2) 0.0297(5) Uani 1 1 d . . .
F18 F 0.36374(16) 0.02254(16) 0.23447(13) 0.0453(4) Uani 1 1 d . . .
F19 F 0.52991(13) 0.09539(15) 0.14814(12) 0.0384(4) Uani 1 1 d . . .
F20 F 0.31495(15) -0.07359(14) 0.05152(13) 0.0436(4) Uani 1 1 d . . .
C21 C 0.3696(2) 0.1749(2) -0.03058(19) 0.0272(5) Uani 1 1 d . A .
H21A H 0.448 0.2702 -0.0065 0.033 Uiso 1 1 calc R . .
H21B H 0.4167 0.1177 -0.0489 0.033 Uiso 1 1 calc R . .
N22 N 0.24954(19) 0.15728(19) -0.14127(16) 0.0243(4) Uani 1 1 d . . .
C23 C 0.2243(3) 0.2789(2) -0.1371(2) 0.0299(5) Uani 1 1 d . A .
H23A H 0.3194 0.3585 -0.1287 0.036 Uiso 1 1 calc R . .
H23B H 0.197 0.294 -0.0647 0.036 Uiso 1 1 calc R . .
C24 C 0.1012(3) 0.2687(2) -0.2483(2) 0.0345(6) Uani 1 1 d . . .
H24A H 0.0927 0.354 -0.2403 0.041 Uiso 1 1 calc R A .
H24B H 0.1301 0.2575 -0.3206 0.041 Uiso 1 1 calc R . .
C25 C -0.0484(3) 0.1534(2) -0.2662(2) 0.0317(6) Uani 1 1 d . . .
H25 H -0.0903 0.1533 -0.2038 0.038 Uiso 1 1 calc R . .
C26 C -0.1270(3) 0.0513(3) -0.3627(2) 0.0357(6) Uani 1 1 d . . .
H26A H -0.0888 0.0479 -0.427 0.043 Uiso 1 1 calc R A .
H26B H -0.2216 -0.0185 -0.3674 0.043 Uiso 1 1 calc R . .
C27A C 0.2892(2) 0.1248(2) -0.2485(2) 0.0284(5) Uani 0.374(5) 1 d P A 1
H27A H 0.2037 0.1054 -0.3218 0.034 Uiso 0.374(5) 1 calc PR A 1
H27B H 0.3 0.0409 -0.2465 0.034 Uiso 0.374(5) 1 calc PR A 1
C28A C 0.4329(3) 0.2332(3) -0.2612(2) 0.0388(6) Uani 0.374(5) 1 d P A 1
H28A H 0.4393 0.3236 -0.2382 0.047 Uiso 0.374(5) 1 calc PR A 1
H28B H 0.5222 0.2315 -0.2054 0.047 Uiso 0.374(5) 1 calc PR A 1
C29A C 0.4339(10) 0.2104(10) -0.3857(8) 0.0385(11) Uani 0.374(5) 1 d PD A 1
H29A H 0.361 0.2199 -0.4476 0.046 Uiso 0.374(5) 1 calc PR A 1
C30A C 0.5300(10) 0.1776(10) -0.4156(9) 0.0494(13) Uani 0.374(5) 1 d PD A 1
H30A H 0.6042 0.1674 -0.3555 0.059 Uiso 0.374(5) 1 calc PR A 1
H30B H 0.5257 0.164 -0.4974 0.059 Uiso 0.374(5) 1 calc PR A 1
C27B C 0.2892(2) 0.1248(2) -0.2485(2) 0.0284(5) Uani 0.626(5) 1 d P A 2
H27C H 0.2037 0.1054 -0.3218 0.034 Uiso 0.626(5) 1 calc PR A 2
H27D H 0.3 0.0409 -0.2465 0.034 Uiso 0.626(5) 1 calc PR A 2
C28B C 0.4329(3) 0.2332(3) -0.2612(2) 0.0388(6) Uani 0.626(5) 1 d P A 2
H28C H 0.4165 0.3112 -0.2812 0.047 Uiso 0.626(5) 1 calc PR A 2
H28D H 0.5169 0.2656 -0.1837 0.047 Uiso 0.626(5) 1 calc PR A 2
C29B C 0.4735(5) 0.1739(6) -0.3610(4) 0.0385(11) Uani 0.626(5) 1 d PD A 2
H29B H 0.4809 0.0921 -0.3582 0.046 Uiso 0.626(5) 1 calc PR A 2
C30B C 0.4985(5) 0.2311(6) -0.4498(4) 0.0494(13) Uani 0.626(5) 1 d PD A 2
H30C H 0.4917 0.3129 -0.4544 0.059 Uiso 0.626(5) 1 calc PR A 2
H30D H 0.5233 0.1908 -0.5097 0.059 Uiso 0.626(5) 1 calc PR A 2
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
N1 Ca1 O11 117.81(6) . .
N1 Ca1 O11 120.35(6) . 2
O11 Ca1 O11 76.10(5) . 2
N1 Ca1 N22 109.81(6) . 2
O11 Ca1 N22 130.23(6) . 2
O11 Ca1 N22 67.91(6) 2 2
N1 Ca1 F15 77.40(5) . .
O11 Ca1 F15 59.80(4) . .
O11 Ca1 F15 135.05(5) 2 .
N22 Ca1 F15 149.81(5) 2 .
N1 Ca1 C25 131.12(7) . 2
O11 Ca1 C25 91.98(6) . 2
O11 Ca1 C25 103.19(6) 2 2
N22 Ca1 C25 65.38(6) 2 2
F15 Ca1 C25 87.51(6) . 2
N1 Ca1 C26 108.07(7) . 2
O11 Ca1 C26 97.82(6) . 2
O11 Ca1 C26 128.19(6) 2 2
N22 Ca1 C26 79.86(6) 2 2
F15 Ca1 C26 70.15(6) . 2
C25 Ca1 C26 25.01(6) 2 2
N1 Ca1 Si2 28.12(5) . .
O11 Ca1 Si2 128.83(4) . .
O11 Ca1 Si2 142.65(4) 2 .
N22 Ca1 Si2 100.10(4) 2 .
F15 Ca1 Si2 72.14(3) . .
C25 Ca1 Si2 103.00(5) 2 .
C26 Ca1 Si2 80.48(5) 2 .
N1 Ca1 Si1 25.15(5) . .
O11 Ca1 Si1 99.93(4) . .
O11 Ca1 Si1 100.48(4) 2 .
N22 Ca1 Si1 119.11(4) 2 .
F15 Ca1 Si1 80.24(3) . .
C25 Ca1 Si1 155.46(5) 2 .
C26 Ca1 Si1 130.91(5) 2 .
Si2 Ca1 Si1 53.03(2) . .
N1 Ca1 Ca1 128.10(5) . 2
O11 Ca1 Ca1 38.15(4) . 2
O11 Ca1 Ca1 37.95(3) 2 2
N22 Ca1 Ca1 99.78(4) 2 2
F15 Ca1 Ca1 97.57(3) . 2
C25 Ca1 Ca1 99.62(5) 2 2
C26 Ca1 Ca1 118.66(5) 2 2
Si2 Ca1 Ca1 154.57(3) . 2
Si1 Ca1 Ca1 103.00(2) . 2
N1 Si1 C3 114.64(10) . .
N1 Si1 C2 115.35(11) . .
C3 Si1 C2 105.80(11) . .
C3 Si1 Ca1 123.52(8) . .
C2 Si1 Ca1 129.28(8) . .
N1 Si1 HSI2 108.4(10) . .
C3 Si1 HSI2 105.3(9) . .
C2 Si1 HSI2 106.6(10) . .
Ca1 Si1 HSI2 73.2(10) . .
N1 Si2 C4 115.04(11) . .
N1 Si2 C5 115.58(11) . .
C4 Si2 C5 108.06(12) . .
C4 Si2 Ca1 131.08(9) . .
C5 Si2 Ca1 120.68(8) . .
N1 Si2 HSI1 107.9(9) . .
C4 Si2 HSI1 104.9(9) . .
C5 Si2 HSI1 104.2(10) . .
Ca1 Si2 HSI1 68.4(9) . .
Si2 N1 Si1 127.46(12) . .
Si2 N1 Ca1 111.96(10) . .
Si1 N1 Ca1 119.60(10) . .
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 . .
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 . .
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 . .
C12 O11 Ca1 135.01(12) . .
C12 O11 Ca1 120.98(12) . 2
Ca1 O11 Ca1 103.90(5) . 2
O11 C12 C17 108.66(18) . .
O11 C12 C13 109.05(16) . .
C17 C12 C13 107.91(18) . .
O11 C12 C21 114.12(17) . .
C17 C12 C21 105.92(16) . .
C13 C12 C21 110.94(19) . .
F14 C13 F16 106.8(2) . .
F14 C13 F15 105.84(18) . .
F16 C13 F15 106.52(18) . .
F14 C13 C12 112.46(19) . .
F16 C13 C12 113.84(18) . .
F15 C13 C12 110.88(19) . .
C13 F15 Ca1 108.21(12) . .
F18 C17 F20 106.8(2) . .
F18 C17 F19 106.24(18) . .
F20 C17 F19 106.27(17) . .
F18 C17 C12 113.29(18) . .
F20 C17 C12 109.79(18) . .
F19 C17 C12 113.93(19) . .
N22 C21 C12 114.13(16) . .
N22 C21 H21A 108.7 . .
C12 C21 H21A 108.7 . .
N22 C21 H21B 108.7 . .
C12 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C21 N22 C23 110.29(17) . .
C21 N22 C27A 109.10(16) . .
C23 N22 C27A 113.00(18) . .
C21 N22 Ca1 106.33(13) . 2
C23 N22 Ca1 110.13(12) . 2
C27A N22 Ca1 107.74(13) . 2
N22 C23 C24 113.61(19) . .
N22 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
N22 C23 H23B 108.8 . .
C24 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C25 C24 C23 112.6(2) . .
C25 C24 H24A 109.1 . .
C23 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
C23 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
C26 C25 C24 124.9(2) . .
C26 C25 Ca1 83.76(15) . 2
C24 C25 Ca1 107.32(14) . 2
C26 C25 H25 117.5 . .
C24 C25 H25 117.5 . .
Ca1 C25 H25 78.2 2 .
C25 C26 H26A 120 . .
C25 C26 H26B 120 . .
H26A C26 H26B 120 . .
N22 C27A C28A 116.85(19) . .
N22 C27A H27A 108.1 . .
C28A C27A H27A 108.1 . .
N22 C27A H27B 108.1 . .
C28A C27A H27B 108.1 . .
H27A C27A H27B 107.3 . .
C29A C28A C27A 111.3(4) . .
C29A C28A H28A 109.4 . .
C27A C28A H28A 109.4 . .
C29A C28A H28B 109.4 . .
C27A C28A H28B 109.4 . .
H28A C28A H28B 108 . .
C30A C29A C28A 123.4(9) . .
C30A C29A H29A 118.3 . .
C28A C29A H29A 118.3 . .
C29A C30A H30A 120 . .
C29A C30A H30B 120 . .
H30A C30A H30B 120 . .
C30B C29B H29B 118.6 . .
C29B C30B H30C 120 . .
C29B C30B H30D 120 . .
H30C C30B H30D 120 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 N1 2.2879(19) .
Ca1 O11 2.3023(14) .
Ca1 O11 2.3127(15) 2
Ca1 N22 2.5970(19) 2
Ca1 F15 2.9309(15) .
Ca1 C25 2.972(2) 2
Ca1 C26 3.121(2) 2
Ca1 Si2 3.3067(9) .
Ca1 Si1 3.4467(10) .
Ca1 Ca1 3.6342(10) 2
Si1 N1 1.685(2) .
Si1 C3 1.875(2) .
Si1 C2 1.875(2) .
Si1 HSI2 1.45(2) .
Si2 N1 1.680(2) .
Si2 C4 1.868(2) .
Si2 C5 1.878(3) .
Si2 HSI1 1.47(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 .
O11 C12 1.379(2) .
O11 Ca1 2.3127(15) 2
C12 C17 1.543(3) .
C12 C13 1.544(3) .
C12 C21 1.569(3) .
C13 F14 1.333(3) .
C13 F16 1.338(2) .
C13 F15 1.352(3) .
C17 F18 1.337(3) .
C17 F20 1.338(3) .
C17 F19 1.343(2) .
C21 N22 1.476(3) .
C21 H21A 0.99 .
C21 H21B 0.99 .
N22 C23 1.484(3) .
N22 C27A 1.489(3) .
N22 Ca1 2.5970(19) 2
C23 C24 1.524(3) .
C23 H23A 0.99 .
C23 H23B 0.99 .
C24 C25 1.494(3) .
C24 H24A 0.99 .
C24 H24B 0.99 .
C25 C26 1.327(3) .
C25 Ca1 2.972(2) 2
C25 H25 0.95 .
C26 H26A 0.95 .
C26 H26B 0.95 .
C27A C28A 1.540(3) .
C27A H27A 0.99 .
C27A H27B 0.99 .
C28A C29A 1.473(9) .
C28A H28A 0.99 .
C28A H28B 0.99 .
C29A C30A 1.309(11) .
C29A H29A 0.95 .
C30A H30A 0.95 .
C30A H30B 0.95 .
C29B C30B 1.306(7) .
C29B H29B 0.95 .
C30B H30C 0.95 .
C30B H30D 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
O11 Ca1 Si1 N1 -137.87(11) . .
O11 Ca1 Si1 N1 144.59(11) 2 .
N22 Ca1 Si1 N1 74.14(12) 2 .
F15 Ca1 Si1 N1 -81.11(11) . .
C25 Ca1 Si1 N1 -19.98(16) 2 .
C26 Ca1 Si1 N1 -28.34(12) 2 .
Si2 Ca1 Si1 N1 -6.18(11) . .
Ca1 Ca1 Si1 N1 -176.71(11) 2 .
N1 Ca1 Si1 C3 -85.95(14) . .
O11 Ca1 Si1 C3 136.18(11) . .
O11 Ca1 Si1 C3 58.64(11) 2 .
N22 Ca1 Si1 C3 -11.81(11) 2 .
F15 Ca1 Si1 C3 -167.06(10) . .
C25 Ca1 Si1 C3 -105.93(15) 2 .
C26 Ca1 Si1 C3 -114.28(12) 2 .
Si2 Ca1 Si1 C3 -92.13(10) . .
Ca1 Ca1 Si1 C3 97.35(10) 2 .
N1 Ca1 Si1 C2 78.54(15) . .
O11 Ca1 Si1 C2 -59.33(11) . .
O11 Ca1 Si1 C2 -136.87(11) 2 .
N22 Ca1 Si1 C2 152.68(11) 2 .
F15 Ca1 Si1 C2 -2.57(11) . .
C25 Ca1 Si1 C2 58.56(16) 2 .
C26 Ca1 Si1 C2 50.20(12) 2 .
Si2 Ca1 Si1 C2 72.36(10) . .
Ca1 Ca1 Si1 C2 -98.17(10) 2 .
O11 Ca1 Si2 N1 76.36(11) . .
O11 Ca1 Si2 N1 -46.76(12) 2 .
N22 Ca1 Si2 N1 -113.41(11) 2 .
F15 Ca1 Si2 N1 96.70(10) . .
C25 Ca1 Si2 N1 179.74(11) 2 .
C26 Ca1 Si2 N1 168.77(11) 2 .
Si1 Ca1 Si2 N1 5.57(10) . .
Ca1 Ca1 Si2 N1 27.51(11) 2 .
N1 Ca1 Si2 C4 80.40(16) . .
O11 Ca1 Si2 C4 156.76(13) . .
O11 Ca1 Si2 C4 33.64(15) 2 .
N22 Ca1 Si2 C4 -33.02(13) 2 .
F15 Ca1 Si2 C4 177.10(13) . .
C25 Ca1 Si2 C4 -99.87(13) 2 .
C26 Ca1 Si2 C4 -110.83(13) 2 .
Si1 Ca1 Si2 C4 85.97(13) . .
Ca1 Ca1 Si2 C4 107.91(13) 2 .
N1 Ca1 Si2 C5 -94.20(14) . .
O11 Ca1 Si2 C5 -17.83(12) . .
O11 Ca1 Si2 C5 -140.96(12) 2 .
N22 Ca1 Si2 C5 152.39(11) 2 .
F15 Ca1 Si2 C5 2.50(10) . .
C25 Ca1 Si2 C5 85.54(11) 2 .
C26 Ca1 Si2 C5 74.58(11) 2 .
Si1 Ca1 Si2 C5 -88.62(10) . .
Ca1 Ca1 Si2 C5 -66.68(12) 2 .
C4 Si2 N1 Si1 66.65(18) . .
C5 Si2 N1 Si1 -60.43(17) . .
Ca1 Si2 N1 Si1 -168.47(19) . .
C4 Si2 N1 Ca1 -124.88(12) . .
C5 Si2 N1 Ca1 108.03(12) . .
C3 Si1 N1 Si2 -78.51(16) . .
C2 Si1 N1 Si2 44.77(17) . .
Ca1 Si1 N1 Si2 167.7(2) . .
C3 Si1 N1 Ca1 113.80(12) . .
C2 Si1 N1 Ca1 -122.91(11) . .
O11 Ca1 N1 Si2 -121.15(9) . .
O11 Ca1 N1 Si2 149.20(8) 2 .
N22 Ca1 N1 Si2 73.80(10) 2 .
F15 Ca1 N1 Si2 -75.61(9) . .
C25 Ca1 N1 Si2 -0.34(14) 2 .
C26 Ca1 N1 Si2 -11.65(11) 2 .
Si1 Ca1 N1 Si2 -169.48(18) . .
Ca1 Ca1 N1 Si2 -165.40(6) 2 .
O11 Ca1 N1 Si1 48.34(12) . .
O11 Ca1 N1 Si1 -41.32(12) 2 .
N22 Ca1 N1 Si1 -116.71(10) 2 .
F15 Ca1 N1 Si1 93.87(10) . .
C25 Ca1 N1 Si1 169.14(9) 2 .
C26 Ca1 N1 Si1 157.83(10) 2 .
Si2 Ca1 N1 Si1 169.48(18) . .
Ca1 Ca1 N1 Si1 4.08(13) 2 .
N1 Ca1 O11 C12 58.7(2) . .
O11 Ca1 O11 C12 175.9(2) 2 .
N22 Ca1 O11 C12 -139.85(18) 2 .
F15 Ca1 O11 C12 5.00(17) . .
C25 Ca1 O11 C12 -80.96(19) 2 .
C26 Ca1 O11 C12 -56.54(19) 2 .
Si2 Ca1 O11 C12 27.5(2) . .
Si1 Ca1 O11 C12 77.49(18) . .
Ca1 Ca1 O11 C12 175.9(2) 2 .
N1 Ca1 O11 Ca1 -117.25(7) . 2
O11 Ca1 O11 Ca1 0 2 2
N22 Ca1 O11 Ca1 44.21(9) 2 2
F15 Ca1 O11 Ca1 -170.94(8) . 2
C25 Ca1 O11 Ca1 103.10(7) 2 2
C26 Ca1 O11 Ca1 127.51(7) 2 2
Si2 Ca1 O11 Ca1 -148.44(4) . 2
Si1 Ca1 O11 Ca1 -98.45(5) . 2
Ca1 O11 C12 C17 90.0(2) . .
Ca1 O11 C12 C17 -94.62(17) 2 .
Ca1 O11 C12 C13 -27.4(3) . .
Ca1 O11 C12 C13 147.99(14) 2 .
Ca1 O11 C12 C21 -152.09(14) . .
Ca1 O11 C12 C21 23.3(2) 2 .
O11 C12 C13 F14 -73.1(2) . .
C17 C12 C13 F14 168.99(17) . .
C21 C12 C13 F14 53.4(2) . .
O11 C12 C13 F16 165.22(19) . .
C17 C12 C13 F16 47.4(3) . .
C21 C12 C13 F16 -68.3(2) . .
O11 C12 C13 F15 45.1(2) . .
C17 C12 C13 F15 -72.7(2) . .
C21 C12 C13 F15 171.66(17) . .
F14 C13 F15 Ca1 81.39(17) . .
F16 C13 F15 Ca1 -165.19(14) . .
C12 C13 F15 Ca1 -40.84(19) . .
N1 Ca1 F15 C13 -111.45(15) . .
O11 Ca1 F15 C13 21.64(13) . .
O11 Ca1 F15 C13 9.14(17) 2 .
N22 Ca1 F15 C13 140.70(15) 2 .
C25 Ca1 F15 C13 115.38(14) 2 .
C26 Ca1 F15 C13 133.81(15) 2 .
Si2 Ca1 F15 C13 -140.11(14) . .
Si1 Ca1 F15 C13 -85.97(14) . .
Ca1 Ca1 F15 C13 16.01(14) 2 .
O11 C12 C17 F18 -66.4(2) . .
C13 C12 C17 F18 51.7(2) . .
C21 C12 C17 F18 170.54(18) . .
O11 C12 C17 F20 52.9(2) . .
C13 C12 C17 F20 171.03(17) . .
C21 C12 C17 F20 -70.1(2) . .
O11 C12 C17 F19 171.95(17) . .
C13 C12 C17 F19 -69.9(2) . .
C21 C12 C17 F19 48.9(2) . .
O11 C12 C21 N22 12.5(3) . .
C17 C12 C21 N22 132.00(19) . .
C13 C12 C21 N22 -111.2(2) . .
C12 C21 N22 C23 84.2(2) . .
C12 C21 N22 C27A -151.11(18) . .
C12 C21 N22 Ca1 -35.2(2) . 2
C21 N22 C23 C24 -179.84(18) . .
C27A N22 C23 C24 57.8(2) . .
Ca1 N22 C23 C24 -62.8(2) 2 .
N22 C23 C24 C25 60.3(3) . .
C23 C24 C25 C26 -119.7(3) . .
C23 C24 C25 Ca1 -25.2(2) . 2
C21 N22 C27A C28A -62.8(3) . .
C23 N22 C27A C28A 60.2(3) . .
Ca1 N22 C27A C28A -177.88(17) 2 .
N22 C27A C28A C29A -161.5(4) . .
C27A C28A C29A C30A -113.7(9) . .
