#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:50:29 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105371.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_7105371
loop_
_publ_author_name
'Hill, Michael S'
'Mahon, Mary F'
'Robinson, Thomas P'
_publ_section_title
;
 Calcium-centred phosphine oxide reactivity: P-C metathesis, reduction
 and P-P coupling.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2498
_journal_page_last               2500
_journal_paper_doi               10.1039/b923172b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C62 H80 Ca O2 P2 Si4'
_chemical_formula_weight         1071.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.870(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.5254(5)
_cell_length_b                   11.7454(2)
_cell_length_c                   23.6923(5)
_cell_measurement_reflns_used    38901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.003
_cell_measurement_theta_min      2.910
_cell_volume                     6199.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1448
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31751
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0466
_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)+(0.0572P)²+4.9705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                4255
_reflns_number_total             5430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923172b.txt
_cod_data_source_block           k09msh10-(Compound_1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C -0.05660(10) 0.34821(17) 0.14459(11) 0.0241(5) Uani 1 1 d D . .
H1 H -0.0326 0.2763 0.1593 0.029 Uiso 1 1 calc RD . .
C2 C -0.07151(19) 0.2708(3) 0.00948(17) 0.0677(10) Uani 1 1 d . . .
H2A H -0.0424 0.2091 0.0321 0.101 Uiso 1 1 calc R . .
H2B H -0.0688 0.3005 -0.0274 0.101 Uiso 1 1 calc R . .
H2C H -0.1121 0.2416 -0.0085 0.101 Uiso 1 1 calc R . .
C3 C 0.02220(13) 0.4367(3) 0.09608(15) 0.0492(7) Uani 1 1 d . . .
H3A H 0.0350 0.4998 0.1281 0.074 Uiso 1 1 calc R . .
H3B H 0.0211 0.4622 0.0560 0.074 Uiso 1 1 calc R . .
H3C H 0.0506 0.3734 0.1170 0.074 Uiso 1 1 calc R . .
C4 C -0.10741(17) 0.5069(3) 0.02141(18) 0.0679(10) Uani 1 1 d . . .
H4A H -0.1488 0.4831 0.0041 0.102 Uiso 1 1 calc R . .
H4B H -0.1034 0.5260 -0.0162 0.102 Uiso 1 1 calc R . .
H4C H -0.0976 0.5738 0.0503 0.102 Uiso 1 1 calc R . .
C5 C -0.16869(13) 0.1829(2) 0.07279(19) 0.0577(9) Uani 1 1 d . . .
H5A H -0.1783 0.2051 0.0281 0.087 Uiso 1 1 calc R . .
H5B H -0.2059 0.1673 0.0709 0.087 Uiso 1 1 calc R . .
H5C H -0.1437 0.1142 0.0875 0.087 Uiso 1 1 calc R . .
C6 C -0.18377(11) 0.4193(2) 0.10481(15) 0.0419(6) Uani 1 1 d . . .
H6A H -0.1656 0.4855 0.1343 0.063 Uiso 1 1 calc R . .
H6B H -0.2181 0.3929 0.1062 0.063 Uiso 1 1 calc R . .
H6C H -0.1973 0.4405 0.0586 0.063 Uiso 1 1 calc R . .
C7 C -0.11313(13) 0.2509(3) 0.21677(16) 0.0582(9) Uani 1 1 d . . .
H7A H -0.0857 0.1857 0.2328 0.087 Uiso 1 1 calc R . .
H7B H -0.1513 0.2279 0.2106 0.087 Uiso 1 1 calc R . .
H7C H -0.0953 0.3125 0.2499 0.087 Uiso 1 1 calc R . .
C8 C 0.14633(10) 0.65976(18) 0.21935(11) 0.0245(5) Uani 1 1 d . . .
C9 C 0.17068(11) 0.55010(19) 0.23466(12) 0.0309(5) Uani 1 1 d . . .
H9 H 0.1572 0.4959 0.2534 0.037 Uiso 1 1 calc R . .
C10 C 0.21443(12) 0.5206(2) 0.22242(14) 0.0400(6) Uani 1 1 d . . .
H10 H 0.2309 0.4460 0.2329 0.048 Uiso 1 1 calc R . .
C11 C 0.23404(12) 0.5983(2) 0.19533(14) 0.0423(7) Uani 1 1 d . . .
H11 H 0.2645 0.5776 0.1876 0.051 Uiso 1 1 calc R . .
C12 C 0.20979(12) 0.7069(2) 0.17907(14) 0.0404(6) Uani 1 1 d . . .
H12 H 0.2231 0.7601 0.1597 0.048 Uiso 1 1 calc R . .
C13 C 0.16615(11) 0.7373(2) 0.19113(13) 0.0329(5) Uani 1 1 d . . .
H13 H 0.1495 0.8118 0.1801 0.039 Uiso 1 1 calc R . .
C14 C 0.13653(10) 0.76865(17) 0.32213(11) 0.0243(5) Uani 1 1 d . . .
C15 C 0.17834(11) 0.8531(2) 0.33492(13) 0.0347(6) Uani 1 1 d . . .
H15 H 0.1839 0.8766 0.3003 0.042 Uiso 1 1 calc R . .
C16 C 0.21160(12) 0.9026(2) 0.39748(14) 0.0427(6) Uani 1 1 d . . .
H16 H 0.2401 0.9600 0.4058 0.051 Uiso 1 1 calc R . .
C17 C 0.20389(12) 0.8697(2) 0.44802(14) 0.0387(6) Uani 1 1 d . . .
H17 H 0.2271 0.9039 0.4912 0.046 Uiso 1 1 calc R . .
C18 C 0.16211(12) 0.7865(2) 0.43569(13) 0.0382(6) Uani 1 1 d . . .
H18 H 0.1564 0.7641 0.4703 0.046 Uiso 1 1 calc R . .
C19 C 0.12875(11) 0.73615(19) 0.37310(12) 0.0328(5) Uani 1 1 d . . .
H19 H 0.1003 0.6788 0.3650 0.039 Uiso 1 1 calc R . .
C20 C 0.04362(10) 0.80313(17) 0.18164(12) 0.0259(5) Uani 1 1 d . . .
C21 C 0.03260(10) 0.90619(19) 0.20198(13) 0.0336(5) Uani 1 1 d . . .
H21 H 0.0537 0.9253 0.2483 0.040 Uiso 1 1 calc R . .
C22 C -0.00964(12) 0.9814(2) 0.15375(15) 0.0427(7) Uani 1 1 d . . .
H22 H -0.0174 1.0517 0.1675 0.051 Uiso 1 1 calc R . .
C23 C -0.03997(12) 0.9545(2) 0.08689(15) 0.0432(7) Uani 1 1 d . . .
H23 H -0.0688 1.0059 0.0545 0.052 Uiso 1 1 calc R . .
C24 C -0.02869(12) 0.8523(2) 0.06633(14) 0.0434(6) Uani 1 1 d . . .
H24 H -0.0495 0.8342 0.0199 0.052 Uiso 1 1 calc R . .
C25 C 0.01286(11) 0.7766(2) 0.11353(13) 0.0347(6) Uani 1 1 d . . .
H25 H 0.0204 0.7065 0.0994 0.042 Uiso 1 1 calc R . .
C26 C 0.14211(16) 0.2042(3) 0.14074(19) 0.0700(10) Uani 1 1 d . . .
H26 H 0.1348 0.2694 0.1590 0.084 Uiso 1 1 calc R . .
C27 C 0.10823(16) 0.1102(5) 0.12732(19) 0.0858(14) Uani 1 1 d . . .
H27 H 0.0773 0.1088 0.1361 0.103 Uiso 1 1 calc R . .
C28 C 0.1194(2) 0.0151(3) 0.1003(2) 0.0898(16) Uani 1 1 d . . .
H28 H 0.0959 -0.0519 0.0899 0.108 Uiso 1 1 calc R . .
C29 C 0.16489(18) 0.0200(3) 0.08916(18) 0.0756(12) Uani 1 1 d . . .
H29 H 0.1733 -0.0440 0.0711 0.091 Uiso 1 1 calc R . .
C30 C 0.19762(14) 0.1155(3) 0.10379(15) 0.0560(8) Uani 1 1 d . . .
H30 H 0.2295 0.1186 0.0965 0.067 Uiso 1 1 calc R . .
C31 C 0.18539(14) 0.2068(3) 0.12878(17) 0.0556(8) Uani 1 1 d . . .
H31 H 0.2083 0.2744 0.1380 0.067 Uiso 1 1 calc R . .
Si1 Si -0.05479(3) 0.38802(5) 0.07130(3) 0.02985(18) Uani 1 1 d . . .
Si2 Si -0.12672(3) 0.30190(5) 0.13410(3) 0.02866(18) Uani 1 1 d . . .
O1 O 0.06161(7) 0.59691(12) 0.24532(8) 0.0278(4) Uani 1 1 d . . .
P1 P 0.09385(2) 0.69897(4) 0.24181(3) 0.02244(16) Uani 1 1 d . . .
Ca1 Ca 0.0000 0.46958(5) 0.2500 0.01951(16) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
Si2 C1 Si1 119.96(12) . . ?
Si2 C1 Ca1 108.46(9) . . ?
Si1 C1 Ca1 119.02(10) . . ?
Si2 C1 H1 101.9 . . ?
Si1 C1 H1 101.9 . . ?
Ca1 C1 H1 101.9 . . ?
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 . . ?
C13 C8 C9 119.1(2) . . ?
C13 C8 P1 121.96(17) . . ?
C9 C8 P1 118.80(17) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C19 C14 C15 119.0(2) . . ?
C19 C14 P1 119.42(17) . . ?
C15 C14 P1 121.58(18) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 119.7(2) . . ?
C21 C20 P1 121.41(18) . . ?
C25 C20 P1 118.83(17) . . ?
C20 C21 C22 119.5(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C31 C26 C27 120.9(3) . . ?
C31 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 118.8(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 121.3(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C1 Si1 C4 113.37(12) . . ?
C1 Si1 C2 115.91(12) . . ?
C4 Si1 C2 105.95(18) . . ?
C1 Si1 C3 111.45(12) . . ?
C4 Si1 C3 106.34(15) . . ?
C2 Si1 C3 102.88(15) . . ?
C1 Si2 C6 112.92(11) . . ?
C1 Si2 C5 117.34(12) . . ?
C6 Si2 C5 103.84(13) . . ?
C1 Si2 C7 110.35(12) . . ?
C6 Si2 C7 106.16(14) . . ?
C5 Si2 C7 105.35(16) . . ?
P1 O1 Ca1 168.35(10) . . ?
O1 P1 C14 110.81(10) . . ?
O1 P1 C8 111.57(9) . . ?
C14 P1 C8 106.61(10) . . ?
O1 P1 C20 112.79(9) . . ?
C14 P1 C20 107.39(10) . . ?
C8 P1 C20 107.38(10) . . ?
O1 Ca1 O1 97.22(8) 2 . ?
O1 Ca1 C1 111.22(6) 2 . ?
O1 Ca1 C1 112.34(6) . . ?
O1 Ca1 C1 112.34(6) 2 2 ?
O1 Ca1 C1 111.22(6) . 2 ?
C1 Ca1 C1 111.73(10) . 2 ?
O1 Ca1 Si2 137.06(4) 2 2 ?
O1 Ca1 Si2 89.93(4) . 2 ?
C1 Ca1 Si2 104.74(5) . 2 ?
C1 Ca1 Si2 28.99(5) 2 2 ?
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
C1 Si2 1.821(2) . ?
C1 Si1 1.824(2) . ?
C1 Ca1 2.540(2) . ?
C1 H1 1.0000 . ?
C2 Si1 1.880(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.882(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.872(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.884(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.879(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.886(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.391(3) . ?
C8 C9 1.398(3) . ?
C8 P1 1.799(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.385(3) . ?
C14 C15 1.393(3) . ?
C14 P1 1.798(2) . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 C25 1.392(3) . ?
C20 P1 1.801(2) . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.324(5) . ?
C26 C27 1.348(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.343(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.347(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O1 P1 1.5010(15) . ?
O1 Ca1 2.2618(14) . ?
Ca1 O1 2.2618(14) 2 ?
Ca1 C1 2.540(2) 2 ?
Ca1 Si2 3.5635(7) 2 ?
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
C13 C8 C9 C10 0.8(4) . . . . ?
P1 C8 C9 C10 -175.24(19) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
P1 C8 C13 C12 175.17(19) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
P1 C14 C15 C16 -178.1(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C15 C14 C19 C18 -0.2(3) . . . . ?
P1 C14 C19 C18 178.41(19) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
P1 C20 C21 C22 -175.84(18) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?
C21 C20 C25 C24 -0.3(3) . . . . ?
P1 C20 C25 C24 176.19(19) . . . . ?
C31 C26 C27 C28 -0.1(6) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C27 C26 C31 C30 -1.0(5) . . . . ?
C29 C30 C31 C26 1.4(5) . . . . ?
Si2 C1 Si1 C4 58.3(2) . . . . ?
Ca1 C1 Si1 C4 -79.23(18) . . . . ?
Si2 C1 Si1 C2 -64.6(2) . . . . ?
Ca1 C1 Si1 C2 157.90(16) . . . . ?
Si2 C1 Si1 C3 178.25(13) . . . . ?
Ca1 C1 Si1 C3 40.71(16) . . . . ?
Si1 C1 Si2 C6 -67.74(16) . . . . ?
Ca1 C1 Si2 C6 73.78(14) . . . . ?
Si1 C1 Si2 C5 52.99(19) . . . . ?
Ca1 C1 Si2 C5 -165.49(13) . . . . ?
Si1 C1 Si2 C7 173.63(15) . . . . ?
Ca1 C1 Si2 C7 -44.85(15) . . . . ?
Ca1 O1 P1 C14 77.1(5) . . . . ?
Ca1 O1 P1 C8 -164.3(5) . . . . ?
Ca1 O1 P1 C20 -43.4(5) . . . . ?
C19 C14 P1 O1 -9.9(2) . . . . ?
C15 C14 P1 O1 168.70(18) . . . . ?
C19 C14 P1 C8 -131.44(19) . . . . ?
C15 C14 P1 C8 47.1(2) . . . . ?
C19 C14 P1 C20 113.73(19) . . . . ?
C15 C14 P1 C20 -67.7(2) . . . . ?
C13 C8 P1 O1 157.80(18) . . . . ?
C9 C8 P1 O1 -26.3(2) . . . . ?
C13 C8 P1 C14 -81.1(2) . . . . ?
C9 C8 P1 C14 94.8(2) . . . . ?
C13 C8 P1 C20 33.7(2) . . . . ?
C9 C8 P1 C20 -150.36(18) . . . . ?
C21 C20 P1 O1 107.82(19) . . . . ?
C25 C20 P1 O1 -68.6(2) . . . . ?
C21 C20 P1 C14 -14.5(2) . . . . ?
C25 C20 P1 C14 168.99(18) . . . . ?
C21 C20 P1 C8 -128.86(18) . . . . ?
C25 C20 P1 C8 54.7(2) . . . . ?
P1 O1 Ca1 O1 -3.9(5) . . . 2 ?
P1 O1 Ca1 C1 112.7(5) . . . . ?
P1 O1 Ca1 C1 -121.3(5) . . . 2 ?
P1 O1 Ca1 Si2 -141.4(5) . . . 2 ?
Si2 C1 Ca1 O1 -45.28(11) . . . 2 ?
Si1 C1 Ca1 O1 96.65(11) . . . 2 ?
Si2 C1 Ca1 O1 -153.06(8) . . . . ?
Si1 C1 Ca1 O1 -11.12(13) . . . . ?
Si2 C1 Ca1 C1 81.14(9) . . . 2 ?
Si1 C1 Ca1 C1 -136.93(13) . . . 2 ?
Si2 C1 Ca1 Si2 110.82(9) . . . 2 ?
Si1 C1 Ca1 Si2 -107.25(10) . . . 2 ?
