#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:30:04 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301811 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001351.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_4001351
loop_
_publ_author_name
'Boyle, Timothy J.'
'Hernandez-Sanchez, Bernadette A.'
'Baros, Christina M.'
'Brewer, Luke N.'
'Rodriguez, Mark A.'
_publ_section_title
;
 Influencing the Morphology and Phase of Calcium Ceramic Nanoparticles
 Based on the Calcium Alkoxide Precursors' Characteristics
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2016
_journal_paper_doi               10.1021/cm0700091
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C52 H62 Ca O6 Si2'
_chemical_formula_sum            'C52 H62 Ca O6 Si2'
_chemical_formula_weight         879.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                93.792(2)
_cell_angle_beta                 90.235(2)
_cell_angle_gamma                103.998(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2051(15)
_cell_length_b                   12.8757(16)
_cell_length_c                   15.8624(19)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      0.182
_cell_measurement_theta_min      0.10
_cell_volume                     2412.9(5)
_computing_cell_refinement       'SMART 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT 6.02 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 5.1  (Bruker, 1998)'
_computing_publication_material  'SHELXTL 5.1  (Bruker, 1998)'
_computing_structure_refinement  'XSHELL 4.01 (Bruker, 2000)'
_computing_structure_solution    'SHELXTL 5.1  (Bruker, 1998)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17596
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS ver 2.03, Sheldrick (1999).'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+1.3196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                5640
_reflns_number_total             8673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0700091si20070102_090312.cif
_cod_data_source_block           c:\frames\may161\work\may161s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001351
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 0.5000 0.5000 0.5000 0.0258(2) Uani 1 2 d S
Ca2 Ca 0.0000 0.0000 0.0000 0.0304(3) Uani 1 2 d S
Si1 Si 0.73430(8) 0.48258(8) 0.34929(6) 0.0296(2) Uani 1 1 d .
Si2 Si 0.22006(8) -0.01421(7) 0.16520(6) 0.0293(2) Uani 1 1 d .
O1 O 0.36353(19) 0.38481(19) 0.40470(15) 0.0393(6) Uani 1 1 d .
O2 O 0.4790(2) 0.65999(19) 0.43548(15) 0.0405(6) Uani 1 1 d .
O3 O 0.63837(19) 0.49686(18) 0.41177(14) 0.0374(6) Uani 1 1 d .
O4 O -0.0070(3) 0.1773(2) 0.0519(2) 0.0793(11) Uani 1 1 d .
O5 O -0.1508(2) -0.0722(3) 0.09186(19) 0.0642(9) Uani 1 1 d .
O6 O 0.12347(19) -0.00429(18) 0.10210(15) 0.0366(6) Uani 1 1 d .
C1 C 0.3778(3) 0.3203(3) 0.3301(2) 0.0442(10) Uani 1 1 d .
H1A H 0.3634 0.2445 0.3419 0.053 Uiso 1 1 calc R
H1B H 0.4547 0.3435 0.3090 0.053 Uiso 1 1 calc R
C2 C 0.2929(3) 0.3374(4) 0.2671(2) 0.0566(12) Uani 1 1 d .
H2A H 0.2631 0.2718 0.2310 0.068 Uiso 1 1 calc R
H2B H 0.3270 0.3954 0.2314 0.068 Uiso 1 1 calc R
C3 C 0.1996(3) 0.3671(3) 0.3204(2) 0.0512(11) Uani 1 1 d .
H3A H 0.1876 0.4366 0.3064 0.061 Uiso 1 1 calc R
H3B H 0.1284 0.3124 0.3118 0.061 Uiso 1 1 calc R
C4 C 0.2436(3) 0.3725(3) 0.4110(2) 0.0465(10) Uani 1 1 d .
H4A H 0.2271 0.4336 0.4442 0.056 Uiso 1 1 calc R
H4B H 0.2087 0.3065 0.4380 0.056 Uiso 1 1 calc R
C5 C 0.3937(3) 0.6710(3) 0.3772(3) 0.0553(12) Uani 1 1 d .
H5A H 0.3238 0.6735 0.4067 0.066 Uiso 1 1 calc R
H5B H 0.3773 0.6108 0.3342 0.066 Uiso 1 1 calc R
C6 C 0.4401(6) 0.7721(4) 0.3385(5) 0.156(4) Uani 1 1 d .
H6A H 0.4628 0.7573 0.2807 0.188 Uiso 1 1 calc R
H6B H 0.3824 0.8133 0.3362 0.188 Uiso 1 1 calc R
C7 C 0.5343(4) 0.8319(4) 0.3868(4) 0.0818(16) Uani 1 1 d .
H7A H 0.5125 0.8837 0.4273 0.098 Uiso 1 1 calc R
H7B H 0.5929 0.8704 0.3503 0.098 Uiso 1 1 calc R
C8 C 0.5740(4) 0.7498(4) 0.4306(3) 0.0730(15) Uani 1 1 d .
H8A H 0.6348 0.7283 0.3991 0.088 Uiso 1 1 calc R
H8B H 0.6029 0.7781 0.4874 0.088 Uiso 1 1 calc R
C9 C 0.8764(3) 0.5772(3) 0.3754(2) 0.0312(8) Uani 1 1 d .
C10 C 0.8885(3) 0.6879(3) 0.3689(2) 0.0459(10) Uani 1 1 d .
H10 H 0.8279 0.7121 0.3474 0.055 Uiso 1 1 calc R
C11 C 0.9881(4) 0.7621(3) 0.3935(3) 0.0511(11) Uani 1 1 d .
H11 H 0.9939 0.8356 0.3889 0.061 Uiso 1 1 calc R
C12 C 1.0778(4) 0.7292(4) 0.4242(3) 0.0537(11) Uani 1 1 d .
H12 H 1.1449 0.7797 0.4411 0.064 Uiso 1 1 calc R
C13 C 1.0694(3) 0.6220(4) 0.4304(3) 0.0610(13) Uani 1 1 d .
H13 H 1.1308 0.5988 0.4514 0.073 Uiso 1 1 calc R
C14 C 0.9702(3) 0.5479(3) 0.4056(3) 0.0470(10) Uani 1 1 d .
H14 H 0.9665 0.4746 0.4096 0.056 Uiso 1 1 calc R
C15 C 0.7001(3) 0.5100(3) 0.2379(2) 0.0326(8) Uani 1 1 d .
C16 C 0.7763(3) 0.5149(3) 0.1719(2) 0.0457(10) Uani 1 1 d .
H16 H 0.8496 0.5076 0.1835 0.055 Uiso 1 1 calc R
C17 C 0.7475(4) 0.5302(3) 0.0903(3) 0.0572(12) Uani 1 1 d .
H17 H 0.7999 0.5302 0.0471 0.069 Uiso 1 1 calc R
C18 C 0.6434(4) 0.5452(3) 0.0720(3) 0.0613(13) Uani 1 1 d .
H18 H 0.6240 0.5563 0.0165 0.074 Uiso 1 1 calc R
C19 C 0.5671(4) 0.5441(3) 0.1358(3) 0.0595(12) Uani 1 1 d .
H19 H 0.4956 0.5557 0.1240 0.071 Uiso 1 1 calc R
C20 C 0.5949(3) 0.5259(3) 0.2170(3) 0.0446(10) Uani 1 1 d .
H20 H 0.5411 0.5243 0.2595 0.053 Uiso 1 1 calc R
C21 C 0.7528(3) 0.3408(3) 0.3471(2) 0.0309(8) Uani 1 1 d .
C22 C 0.8351(3) 0.3031(3) 0.3032(2) 0.0433(10) Uani 1 1 d .
H22 H 0.8876 0.3506 0.2719 0.052 Uiso 1 1 calc R
C23 C 0.8421(4) 0.1972(3) 0.3041(3) 0.0516(11) Uani 1 1 d .
H23 H 0.8991 0.1743 0.2740 0.062 Uiso 1 1 calc R
C24 C 0.7667(4) 0.1260(3) 0.3487(3) 0.0540(11) Uani 1 1 d .
H24 H 0.7720 0.0545 0.3496 0.065 Uiso 1 1 calc R
C25 C 0.6833(4) 0.1602(3) 0.3920(3) 0.0532(11) Uani 1 1 d .
H25 H 0.6305 0.1117 0.4222 0.064 Uiso 1 1 calc R
C26 C 0.6766(3) 0.2659(3) 0.3913(2) 0.0392(9) Uani 1 1 d .
H26 H 0.6190 0.2879 0.4214 0.047 Uiso 1 1 calc R
C27 C 0.0748(4) 0.2493(4) 0.1031(4) 0.096(2) Uani 1 1 d .
H27A H 0.1502 0.2512 0.0813 0.115 Uiso 1 1 calc R
H27B H 0.0719 0.2262 0.1608 0.115 Uiso 1 1 calc R
C28 C 0.0531(5) 0.3535(4) 0.1031(3) 0.0908(18) Uani 1 1 d .
H28A H 0.1197 0.4060 0.0851 0.109 Uiso 1 1 calc R
H28B H 0.0327 0.3771 0.1596 0.109 Uiso 1 1 calc R
C29 C -0.0422(6) 0.3413(4) 0.0424(4) 0.106(2) Uani 1 1 d .
H29A H -0.0989 0.3768 0.0662 0.127 Uiso 1 1 calc R
H29B H -0.0155 0.3736 -0.0103 0.127 Uiso 1 1 calc R
C30 C -0.0872(6) 0.2351(4) 0.0278(5) 0.143(3) Uani 1 1 d .
H30A H -0.1071 0.2185 -0.0324 0.171 Uiso 1 1 calc R
H30B H -0.1561 0.2137 0.0602 0.171 Uiso 1 1 calc R
C31 C -0.2458(4) -0.0277(4) 0.1103(3) 0.0600(12) Uani 1 1 d .
H31A H -0.2820 -0.0144 0.0582 0.072 Uiso 1 1 calc R
H31B H -0.2228 0.0397 0.1455 0.072 Uiso 1 1 calc R
C32 C -0.3239(4) -0.1124(4) 0.1571(3) 0.0790(16) Uani 1 1 d .
H32A H -0.3741 -0.1648 0.1178 0.095 Uiso 1 1 calc R
H32B H -0.3698 -0.0803 0.1967 0.095 Uiso 1 1 calc R
C33 C -0.2454(4) -0.1641(4) 0.2034(3) 0.0774(15) Uani 1 1 d .
H33A H -0.2225 -0.1262 0.2587 0.093 Uiso 1 1 calc R
H33B H -0.2811 -0.2395 0.2115 0.093 Uiso 1 1 calc R
C34 C -0.1480(4) -0.1547(4) 0.1474(3) 0.0755(15) Uani 1 1 d .
H34A H -0.0774 -0.1362 0.1809 0.091 Uiso 1 1 calc R
H34B H -0.1525 -0.2229 0.1148 0.091 Uiso 1 1 calc R
C35 C 0.2457(3) -0.1536(3) 0.1616(2) 0.0306(8) Uani 1 1 d .
C36 C 0.1741(3) -0.2335(3) 0.2041(2) 0.0388(9) Uani 1 1 d .
H36 H 0.1183 -0.2152 0.2386 0.047 Uiso 1 1 calc R
C37 C 0.1823(3) -0.3399(3) 0.1971(2) 0.0461(10) Uani 1 1 d .
H37 H 0.1315 -0.3923 0.2255 0.055 Uiso 1 1 calc R
C38 C 0.2646(4) -0.3674(3) 0.1486(3) 0.0504(11) Uani 1 1 d .
H38 H 0.2715 -0.4387 0.1443 0.061 Uiso 1 1 calc R
C39 C 0.3373(4) -0.2902(3) 0.1060(3) 0.0514(11) Uani 1 1 d .
H39 H 0.3936 -0.3090 0.0724 0.062 Uiso 1 1 calc R
C40 C 0.3278(3) -0.1850(3) 0.1126(2) 0.0388(9) Uani 1 1 d .
H40 H 0.3782 -0.1335 0.0831 0.047 Uiso 1 1 calc R
C41 C 0.1866(3) 0.0152(3) 0.2793(2) 0.0307(8) Uani 1 1 d .
C42 C 0.2553(3) 0.0000(3) 0.3456(2) 0.0405(9) Uani 1 1 d .
H42 H 0.3189 -0.0269 0.3328 0.049 Uiso 1 1 calc R
C43 C 0.2333(4) 0.0229(3) 0.4294(2) 0.0460(10) Uani 1 1 d .
H43 H 0.2809 0.0108 0.4725 0.055 Uiso 1 1 calc R
C44 C 0.1415(4) 0.0634(3) 0.4494(3) 0.0514(11) Uani 1 1 d .
H44 H 0.1268 0.0803 0.5061 0.062 Uiso 1 1 calc R
C45 C 0.0711(4) 0.0790(3) 0.3855(3) 0.0514(11) Uani 1 1 d .
H45 H 0.0076 0.1057 0.3985 0.062 Uiso 1 1 calc R
C46 C 0.0945(3) 0.0551(3) 0.3020(2) 0.0402(9) Uani 1 1 d .
H46 H 0.0460 0.0665 0.2592 0.048 Uiso 1 1 calc R
C47 C 0.3580(3) 0.0825(3) 0.1448(2) 0.0315(8) Uani 1 1 d .
C48 C 0.4598(3) 0.0859(3) 0.1866(2) 0.0472(10) Uani 1 1 d .
H48 H 0.4620 0.0336 0.2248 0.057 Uiso 1 1 calc R
C49 C 0.5575(3) 0.1634(3) 0.1740(3) 0.0525(11) Uani 1 1 d .
H49 H 0.6246 0.1628 0.2031 0.063 Uiso 1 1 calc R
C50 C 0.5569(4) 0.2412(3) 0.1192(3) 0.0532(11) Uani 1 1 d .
H50 H 0.6229 0.2947 0.1111 0.064 Uiso 1 1 calc R
C51 C 0.4581(4) 0.2403(3) 0.0758(3) 0.0520(11) Uani 1 1 d .
H51 H 0.4569 0.2927 0.0375 0.062 Uiso 1 1 calc R
C52 C 0.3611(3) 0.1622(3) 0.0889(2) 0.0410(9) Uani 1 1 d .
H52 H 0.2947 0.1629 0.0590 0.049 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 0.0000 0.0000 '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'
Ca Ca 0.2262 0.3064 '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_
_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
O3 Ca1 O3 180.000(1) 2_666 .
O3 Ca1 O1 87.96(8) 2_666 .
O3 Ca1 O1 92.04(8) . .
O3 Ca1 O1 92.04(8) 2_666 2_666
O3 Ca1 O1 87.96(8) . 2_666
O1 Ca1 O1 180.000(1) . 2_666
O3 Ca1 O2 92.85(8) 2_666 .
O3 Ca1 O2 87.15(8) . .
O1 Ca1 O2 92.43(8) . .
O1 Ca1 O2 87.57(8) 2_666 .
O3 Ca1 O2 87.15(8) 2_666 2_666
O3 Ca1 O2 92.85(8) . 2_666
O1 Ca1 O2 87.57(8) . 2_666
O1 Ca1 O2 92.43(8) 2_666 2_666
O2 Ca1 O2 180.0 . 2_666
O6 Ca2 O6 180.00(14) 2 .
O6 Ca2 O4 90.00(9) 2 .
O6 Ca2 O4 90.00(9) . .
O6 Ca2 O4 90.00(9) 2 2
O6 Ca2 O4 90.00(9) . 2
O4 Ca2 O4 180.0(2) . 2
O6 Ca2 O5 90.65(9) 2 .
O6 Ca2 O5 89.35(9) . .
O4 Ca2 O5 89.29(12) . .
O4 Ca2 O5 90.71(12) 2 .
O6 Ca2 O5 89.35(9) 2 2
O6 Ca2 O5 90.65(9) . 2
O4 Ca2 O5 90.71(12) . 2
O4 Ca2 O5 89.29(12) 2 2
O5 Ca2 O5 180.0(2) . 2
O3 Si1 C15 111.46(15) . .
O3 Si1 C9 114.19(14) . .
C15 Si1 C9 104.69(15) . .
O3 Si1 C21 110.49(15) . .
C15 Si1 C21 107.79(15) . .
C9 Si1 C21 107.86(15) . .
O6 Si2 C47 111.95(14) . .
O6 Si2 C41 112.55(14) . .
C47 Si2 C41 106.12(15) . .
O6 Si2 C35 113.29(13) . .
C47 Si2 C35 107.77(15) . .
C41 Si2 C35 104.61(15) . .
C1 O1 C4 105.3(3) . .
C1 O1 Ca1 130.8(2) . .
C4 O1 Ca1 123.8(2) . .
C5 O2 C8 108.4(3) . .
C5 O2 Ca1 128.6(2) . .
C8 O2 Ca1 120.3(2) . .
Si1 O3 Ca1 174.49(15) . .
C27 O4 C30 106.5(3) . .
C27 O4 Ca2 126.4(3) . .
C30 O4 Ca2 126.6(3) . .
C34 O5 C31 109.9(3) . .
C34 O5 Ca2 123.8(3) . .
C31 O5 Ca2 125.4(2) . .
Si2 O6 Ca2 172.30(15) . .
O1 C1 C2 105.1(3) . .
O1 C1 H1A 110.7 . .
C2 C1 H1A 110.7 . .
O1 C1 H1B 110.7 . .
C2 C1 H1B 110.7 . .
H1A C1 H1B 108.8 . .
C1 C2 C3 104.9(3) . .
C1 C2 H2A 110.8 . .
C3 C2 H2A 110.8 . .
C1 C2 H2B 110.8 . .
C3 C2 H2B 110.8 . .
H2A C2 H2B 108.8 . .
C4 C3 C2 104.0(3) . .
C4 C3 H3A 111.0 . .
C2 C3 H3A 111.0 . .
C4 C3 H3B 111.0 . .
C2 C3 H3B 111.0 . .
H3A C3 H3B 109.0 . .
O1 C4 C3 105.5(3) . .
O1 C4 H4A 110.6 . .
C3 C4 H4A 110.6 . .
O1 C4 H4B 110.6 . .
C3 C4 H4B 110.6 . .
H4A C4 H4B 108.8 . .
O2 C5 C6 105.4(4) . .
O2 C5 H5A 110.7 . .
C6 C5 H5A 110.7 . .
O2 C5 H5B 110.7 . .
C6 C5 H5B 110.7 . .
H5A C5 H5B 108.8 . .
C7 C6 C5 109.3(4) . .
C7 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
C7 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C6 C7 C8 103.7(4) . .
C6 C7 H7A 111.0 . .
C8 C7 H7A 111.0 . .
C6 C7 H7B 111.0 . .
C8 C7 H7B 111.0 . .
H7A C7 H7B 109.0 . .
O2 C8 C7 106.9(4) . .
O2 C8 H8A 110.3 . .
C7 C8 H8A 110.3 . .
O2 C8 H8B 110.3 . .
C7 C8 H8B 110.3 . .
H8A C8 H8B 108.6 . .
C14 C9 C10 115.8(3) . .
C14 C9 Si1 125.4(3) . .
C10 C9 Si1 118.7(3) . .
C11 C10 C9 121.4(4) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C12 C11 C10 120.6(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.5(4) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 C14 120.0(4) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C9 C14 C13 122.7(4) . .
C9 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
C20 C15 C16 115.9(3) . .
C20 C15 Si1 120.8(3) . .
C16 C15 Si1 123.2(3) . .
C17 C16 C15 122.1(4) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C18 C17 C16 120.4(4) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 119.2(4) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C18 C19 C20 120.4(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C15 121.9(4) . .
C19 C20 H20 119.0 . .
C15 C20 H20 119.0 . .
C22 C21 C26 116.2(3) . .
C22 C21 Si1 125.5(3) . .
C26 C21 Si1 118.3(3) . .
C23 C22 C21 121.8(4) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C24 C23 C22 120.5(4) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 119.3(4) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C24 C25 C26 120.2(4) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C21 121.9(4) . .
C25 C26 H26 119.0 . .
C21 C26 H26 119.0 . .
O4 C27 C28 108.8(4) . .
O4 C27 H27A 109.9 . .
C28 C27 H27A 109.9 . .
O4 C27 H27B 109.9 . .
C28 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
C27 C28 C29 105.0(4) . .
C27 C28 H28A 110.7 . .
C29 C28 H28A 110.7 . .
C27 C28 H28B 110.7 . .
C29 C28 H28B 110.7 . .
H28A C28 H28B 108.8 . .
C30 C29 C28 106.9(4) . .
C30 C29 H29A 110.3 . .
C28 C29 H29A 110.3 . .
C30 C29 H29B 110.3 . .
C28 C29 H29B 110.3 . .
H29A C29 H29B 108.6 . .
C29 C30 O4 109.4(5) . .
C29 C30 H30A 109.8 . .
O4 C30 H30A 109.8 . .
C29 C30 H30B 109.8 . .
O4 C30 H30B 109.8 . .
H30A C30 H30B 108.2 . .
O5 C31 C32 104.0(4) . .
O5 C31 H31A 111.0 . .
C32 C31 H31A 111.0 . .
O5 C31 H31B 111.0 . .
C32 C31 H31B 111.0 . .
H31A C31 H31B 109.0 . .
C31 C32 C33 103.9(4) . .
C31 C32 H32A 111.0 . .
C33 C32 H32A 111.0 . .
C31 C32 H32B 111.0 . .
C33 C32 H32B 111.0 . .
H32A C32 H32B 109.0 . .
C34 C33 C32 103.6(4) . .
C34 C33 H33A 111.0 . .
C32 C33 H33A 111.0 . .
C34 C33 H33B 111.0 . .
C32 C33 H33B 111.0 . .
H33A C33 H33B 109.0 . .
O5 C34 C33 107.7(4) . .
O5 C34 H34A 110.2 . .
C33 C34 H34A 110.2 . .
O5 C34 H34B 110.2 . .
C33 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
C40 C35 C36 116.4(3) . .
C40 C35 Si2 123.6(3) . .
C36 C35 Si2 119.8(3) . .
C35 C36 C37 122.2(4) . .
C35 C36 H36 118.9 . .
C37 C36 H36 118.9 . .
C38 C37 C36 119.6(4) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C39 119.7(4) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C38 C39 C40 120.4(4) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C35 121.7(4) . .
C39 C40 H40 119.1 . .
C35 C40 H40 119.1 . .
C46 C41 C42 116.1(3) . .
C46 C41 Si2 122.3(3) . .
C42 C41 Si2 121.6(3) . .
C43 C42 C41 122.4(4) . .
C43 C42 H42 118.8 . .
C41 C42 H42 118.8 . .
C44 C43 C42 119.7(4) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 119.5(4) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C44 C45 C46 119.8(4) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C41 C46 C45 122.4(4) . .
C41 C46 H46 118.8 . .
C45 C46 H46 118.8 . .
C52 C47 C48 115.7(3) . .
C52 C47 Si2 119.7(3) . .
C48 C47 Si2 124.4(3) . .
C49 C48 C47 122.4(4) . .
C49 C48 H48 118.8 . .
C47 C48 H48 118.8 . .
C50 C49 C48 120.2(4) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C49 C50 C51 119.3(4) . .
C49 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
C52 C51 C50 119.9(4) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C47 122.5(4) . .
C51 C52 H52 118.8 . .
C47 C52 H52 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O3 2.204(2) 2_666
Ca1 O3 2.204(2) .
Ca1 O1 2.397(2) .
Ca1 O1 2.397(2) 2_666
Ca1 O2 2.427(2) .
Ca1 O2 2.427(2) 2_666
Ca2 O6 2.220(2) 2
Ca2 O6 2.220(2) .
Ca2 O4 2.397(3) .
Ca2 O4 2.397(3) 2
Ca2 O5 2.397(3) .
Ca2 O5 2.397(3) 2
Si1 O3 1.574(2) .
Si1 C15 1.889(4) .
Si1 C9 1.890(3) .
Si1 C21 1.891(3) .
Si2 O6 1.577(2) .
Si2 C47 1.880(4) .
Si2 C41 1.891(3) .
Si2 C35 1.893(3) .
O1 C1 1.436(4) .
O1 C4 1.439(4) .
O2 C5 1.429(4) .
O2 C8 1.433(4) .
O4 C27 1.400(5) .
O4 C30 1.430(5) .
O5 C34 1.431(5) .
O5 C31 1.436(5) .
C1 C2 1.500(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 C3 1.529(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.523(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 C6 1.464(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 C7 1.410(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 C8 1.475(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 C14 1.382(5) .
C9 C10 1.408(5) .
C10 C11 1.388(5) .
C10 H10 0.9400 .
C11 C12 1.366(6) .
C11 H11 0.9400 .
C12 C13 1.368(6) .
C12 H12 0.9400 .
C13 C14 1.385(5) .
C13 H13 0.9400 .
C14 H14 0.9400 .
C15 C20 1.391(5) .
C15 C16 1.398(5) .
C16 C17 1.378(5) .
C16 H16 0.9400 .
C17 C18 1.364(6) .
C17 H17 0.9400 .
C18 C19 1.376(6) .
C18 H18 0.9400 .
C19 C20 1.380(5) .
C19 H19 0.9400 .
C20 H20 0.9400 .
C21 C22 1.389(5) .
C21 C26 1.395(5) .
C22 C23 1.387(5) .
C22 H22 0.9400 .
C23 C24 1.367(6) .
C23 H23 0.9400 .
C24 C25 1.374(6) .
C24 H24 0.9400 .
C25 C26 1.384(5) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C27 C28 1.429(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 C29 1.479(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C30 1.349(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 C32 1.502(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 C33 1.506(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C33 C34 1.473(6) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C35 C40 1.391(5) .
C35 C36 1.392(5) .
C36 C37 1.394(5) .
C36 H36 0.9400 .
C37 C38 1.367(5) .
C37 H37 0.9400 .
C38 C39 1.378(6) .
C38 H38 0.9400 .
C39 C40 1.383(5) .
C39 H39 0.9400 .
C40 H40 0.9400 .
C41 C46 1.384(5) .
C41 C42 1.396(4) .
C42 C43 1.385(5) .
C42 H42 0.9400 .
C43 C44 1.375(5) .
C43 H43 0.9400 .
C44 C45 1.383(5) .
C44 H44 0.9400 .
C45 C46 1.386(5) .
C45 H45 0.9400 .
C46 H46 0.9400 .
C47 C52 1.394(5) .
C47 C48 1.396(5) .
C48 C49 1.382(5) .
C48 H48 0.9400 .
C49 C50 1.371(6) .
C49 H49 0.9400 .
C50 C51 1.382(5) .
C50 H50 0.9400 .
C51 C52 1.381(5) .
C51 H51 0.9400 .
C52 H52 0.9400 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139089232
