#------------------------------------------------------------------------------
#$Date: 2016-04-04 14:52:41 +0300 (Mon, 04 Apr 2016) $
#$Revision: 181436 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/49/4124932.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_4124932
loop_
_publ_author_name
'Troadec, Thibault'
'Lopez Reyes, Morelia'
'Rodriguez, Ricardo'
'Baceiredo, Antoine'
'Saffon-Merceron, Nathalie'
'Branchadell, Vicenç'
'Kato, Tsuyoshi'
_publ_section_title
;
 Donor-Stabilized Silacyclobutanone: A Precursor of 1-Silaketene via
 Retro-[2 + 2]-Cycloaddition Reaction at Room Temperature.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2965
_journal_page_last               2968
_journal_paper_doi               10.1021/jacs.6b00631
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C84 H132 N6 O5 P2 Si4'
_chemical_formula_weight         1480.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.3555(15)
_cell_length_b                   15.3555(15)
_cell_length_c                   30.769(3)
_cell_measurement_reflns_used    9304
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.51
_cell_volume                     6283.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_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  0.1285
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            198846
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         5.24
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10327
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+8.1172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                8737
_reflns_number_total             10327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b00631_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4124930--4124933.cif.
;
_cod_original_cell_volume        6283.0(11)
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               4124932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
Si1 Si 0.90801(6) 0.33246(6) 0.16738(2) 0.02078(15) Uani 1 1 d . . .
O1 O 1.0000 0.30344(19) 0.1667 0.0250(6) Uani 1 2 d S . .
O2 O 1.0000 0.45335(19) 0.1667 0.0243(6) Uani 1 2 d S . .
P1 P 0.69445(6) 0.24580(7) 0.20384(2) 0.02922(18) Uani 1 1 d D . .
Si2 Si 0.54119(8) 0.17732(9) 0.25253(3) 0.0426(3) Uani 1 1 d . . .
N1 N 0.84087(18) 0.31183(19) 0.11851(7) 0.0252(5) Uani 1 1 d D . .
N2 N 0.6368(2) 0.2917(2) 0.23503(8) 0.0345(6) Uani 1 1 d . A .
N3 N 0.6053(2) 0.1333(2) 0.22193(9) 0.0394(7) Uani 1 1 d . A .
C1 C 0.8160(2) 0.2747(2) 0.21017(9) 0.0263(6) Uani 1 1 d . A .
C2 C 0.6788(4) 0.2736(4) 0.14989(13) 0.0262(10) Uani 0.743(6) 1 d PDU A 1
C3 C 0.7432(4) 0.2914(4) 0.1170(2) 0.0231(12) Uani 0.743(6) 1 d PDU A 1
C4 C 0.6886(4) 0.2894(4) 0.07574(17) 0.0291(11) Uani 0.743(6) 1 d PDU A 1
H4 H 0.7324 0.3228 0.0500 0.035 Uiso 0.743(6) 1 calc PR A 1
C5 C 0.6031(4) 0.1808(4) 0.06844(16) 0.0340(10) Uani 0.743(6) 1 d PDU A 1
H5A H 0.6283 0.1329 0.0704 0.041 Uiso 0.743(6) 1 calc PR A 1
H5B H 0.5713 0.1736 0.0397 0.041 Uiso 0.743(6) 1 calc PR A 1
C6 C 0.5278(3) 0.1629(4) 0.10553(14) 0.0350(10) Uani 0.743(6) 1 d PDU A 1
H6A H 0.5167 0.1056 0.1241 0.042 Uiso 0.743(6) 1 calc PR A 1
H6B H 0.4625 0.1508 0.0940 0.042 Uiso 0.743(6) 1 calc PR A 1
C7 C 0.5837(4) 0.2639(3) 0.13044(13) 0.0287(9) Uani 0.743(6) 1 d PDU A 1
H7 H 0.5413 0.2776 0.1508 0.034 Uiso 0.743(6) 1 calc PR A 1
C8 C 0.6296(5) 0.3377(4) 0.09258(16) 0.0293(11) Uani 0.743(6) 1 d PDU A 1
H8A H 0.5786 0.3335 0.0717 0.035 Uiso 0.743(6) 1 calc PR A 1
H8B H 0.6733 0.4080 0.1022 0.035 Uiso 0.743(6) 1 calc PR A 1
C2' C 0.7359(9) 0.2669(15) 0.1174(6) 0.026(3) Uani 0.257(6) 1 d PDU A 2
C3' C 0.6665(10) 0.2302(11) 0.1496(3) 0.025(2) Uani 0.257(6) 1 d PDU A 2
C4' C 0.5624(8) 0.1820(9) 0.1300(3) 0.031(2) Uani 0.257(6) 1 d PDU A 2
H4' H 0.5074 0.1273 0.1476 0.037 Uiso 0.257(6) 1 calc PR A 2
C5' C 0.5459(10) 0.2691(10) 0.1167(4) 0.034(2) Uani 0.257(6) 1 d PDU A 2
H5C H 0.5566 0.3144 0.1415 0.041 Uiso 0.257(6) 1 calc PR A 2
H5D H 0.4775 0.2440 0.1048 0.041 Uiso 0.257(6) 1 calc PR A 2
C6' C 0.6279(14) 0.3231(13) 0.0810(5) 0.032(3) Uani 0.257(6) 1 d PDU A 2
H6C H 0.5978 0.3282 0.0534 0.038 Uiso 0.257(6) 1 calc PR A 2
H6D H 0.6796 0.3912 0.0905 0.038 Uiso 0.257(6) 1 calc PR A 2
C7' C 0.6729(11) 0.2528(11) 0.0762(5) 0.029(2) Uani 0.257(6) 1 d PDU A 2
H7' H 0.7074 0.2578 0.0480 0.035 Uiso 0.257(6) 1 calc PR A 2
C8' C 0.5811(10) 0.1519(10) 0.0857(4) 0.032(2) Uani 0.257(6) 1 d PDU A 2
H8C H 0.5253 0.1348 0.0651 0.039 Uiso 0.257(6) 1 calc PR A 2
H8D H 0.5964 0.0965 0.0871 0.039 Uiso 0.257(6) 1 calc PR A 2
C9 C 0.4139(3) 0.1428(4) 0.23282(17) 0.0660(14) Uani 1 1 d . A .
H9A H 0.3933 0.1881 0.2457 0.099 Uiso 1 1 calc R . .
H9B H 0.3662 0.0733 0.2413 0.099 Uiso 1 1 calc R . .
H9C H 0.4150 0.1487 0.2011 0.099 Uiso 1 1 calc R . .
C10 C 0.5320(4) 0.1511(4) 0.31181(12) 0.0610(12) Uani 1 1 d . A .
H10A H 0.5982 0.1677 0.3230 0.091 Uiso 1 1 calc R . .
H10B H 0.4842 0.0797 0.3169 0.091 Uiso 1 1 calc R . .
H10C H 0.5086 0.1920 0.3267 0.091 Uiso 1 1 calc R . .
C11 C 0.6615(3) 0.3973(3) 0.24284(11) 0.0406(8) Uani 1 1 d . . .
C12 C 0.7176(4) 0.4337(4) 0.28524(13) 0.0573(12) Uani 1 1 d . A .
H12A H 0.6800 0.3852 0.3083 0.086 Uiso 1 1 calc R . .
H12B H 0.7250 0.4991 0.2927 0.086 Uiso 1 1 calc R . .
H12C H 0.7842 0.4405 0.2823 0.086 Uiso 1 1 calc R . .
C13 C 0.5630(4) 0.3986(4) 0.24709(16) 0.0643(13) Uani 1 1 d . A .
H13A H 0.5253 0.3759 0.2198 0.097 Uiso 1 1 calc R . .
H13B H 0.5777 0.4672 0.2535 0.097 Uiso 1 1 calc R . .
H13C H 0.5228 0.3537 0.2707 0.097 Uiso 1 1 calc R . .
C14 C 0.7213(3) 0.4653(3) 0.20581(12) 0.0492(10) Uani 1 1 d . A .
H14A H 0.7809 0.4591 0.2005 0.074 Uiso 1 1 calc R . .
H14B H 0.7422 0.5351 0.2133 0.074 Uiso 1 1 calc R . .
H14C H 0.6796 0.4459 0.1795 0.074 Uiso 1 1 calc R . .
C15 C 0.5862(3) 0.0294(3) 0.21390(12) 0.0458(9) Uani 1 1 d . . .
C16 C 0.6495(4) 0.0293(3) 0.17613(14) 0.0569(11) Uani 1 1 d . A .
H16A H 0.6314 0.0527 0.1498 0.085 Uiso 1 1 calc R . .
H16B H 0.6372 -0.0391 0.1715 0.085 Uiso 1 1 calc R . .
H16C H 0.7208 0.0743 0.1827 0.085 Uiso 1 1 calc R . .
C17 C 0.6111(4) -0.0111(3) 0.25435(14) 0.0582(12) Uani 1 1 d . A .
H17A H 0.6818 0.0332 0.2621 0.087 Uiso 1 1 calc R . .
H17B H 0.5994 -0.0789 0.2485 0.087 Uiso 1 1 calc R . .
H17C H 0.5681 -0.0138 0.2784 0.087 Uiso 1 1 calc R . .
C18 C 0.4744(3) -0.0377(3) 0.20306(15) 0.0593(13) Uani 1 1 d . A .
H18A H 0.4337 -0.0415 0.2283 0.089 Uiso 1 1 calc R . .
H18B H 0.4610 -0.1053 0.1956 0.089 Uiso 1 1 calc R . .
H18C H 0.4569 -0.0091 0.1784 0.089 Uiso 1 1 calc R . .
C19 C 0.8887(2) 0.3299(3) 0.07680(9) 0.0312(7) Uani 1 1 d . A .
C20 C 0.9318(3) 0.4258(3) 0.05841(11) 0.0400(9) Uani 1 1 d . . .
C21 C 0.9769(3) 0.4409(4) 0.01824(13) 0.0552(12) Uani 1 1 d . A .
H21 H 1.0081 0.5058 0.0054 0.066 Uiso 1 1 calc R . .
C22 C 0.9768(3) 0.3630(5) -0.00304(12) 0.0598(14) Uani 1 1 d . . .
H22 H 1.0100 0.3748 -0.0303 0.072 Uiso 1 1 calc R A .
C23 C 0.9291(3) 0.2667(4) 0.01429(12) 0.0542(12) Uani 1 1 d . A .
H23 H 0.9279 0.2131 -0.0016 0.065 Uiso 1 1 calc R . .
C24 C 0.8828(3) 0.2481(3) 0.05478(10) 0.0371(8) Uani 1 1 d . . .
C25 C 0.9229(3) 0.5104(3) 0.07879(13) 0.0465(10) Uani 1 1 d . A .
H25 H 0.8854 0.4851 0.1068 0.056 Uiso 1 1 calc R . .
C26 C 0.8626(4) 0.5428(3) 0.04951(15) 0.0576(12) Uani 1 1 d . . .
H26A H 0.8597 0.5991 0.0631 0.086 Uiso 1 1 calc R A .
H26B H 0.7942 0.4862 0.0457 0.086 Uiso 1 1 calc R . .
H26C H 0.8955 0.5639 0.0211 0.086 Uiso 1 1 calc R . .
C27 C 1.0244(4) 0.6028(4) 0.08901(19) 0.0786(18) Uani 1 1 d . . .
H27A H 1.0655 0.5824 0.1058 0.118 Uiso 1 1 calc R A .
H27B H 1.0139 0.6507 0.1060 0.118 Uiso 1 1 calc R . .
H27C H 1.0589 0.6345 0.0618 0.118 Uiso 1 1 calc R . .
C28 C 0.8195(3) 0.1412(3) 0.07136(12) 0.0455(9) Uani 1 1 d . A .
H28 H 0.7709 0.1421 0.0927 0.055 Uiso 1 1 calc R . .
C29 C 0.7571(4) 0.0677(4) 0.03606(18) 0.0755(16) Uani 1 1 d . . .
H29A H 0.7228 0.0957 0.0191 0.113 Uiso 1 1 calc R A .
H29B H 0.7071 0.0040 0.0493 0.113 Uiso 1 1 calc R . .
H29C H 0.8011 0.0557 0.0169 0.113 Uiso 1 1 calc R . .
C30 C 0.8784(4) 0.1021(3) 0.09550(15) 0.0539(11) Uani 1 1 d . . .
H30A H 0.9225 0.0934 0.0751 0.081 Uiso 1 1 calc R A .
H30B H 0.8318 0.0373 0.1089 0.081 Uiso 1 1 calc R . .
H30C H 0.9191 0.1502 0.1181 0.081 Uiso 1 1 calc R . .
C31 C 0.8348(2) 0.2328(2) 0.25063(9) 0.0291(7) Uani 1 1 d . . .
C32 C 0.8765(3) 0.1713(3) 0.24874(10) 0.0339(7) Uani 1 1 d . A .
H32 H 0.9029 0.1639 0.2220 0.041 Uiso 1 1 calc R . .
C33 C 0.8804(3) 0.1203(3) 0.28525(12) 0.0443(9) Uani 1 1 d . . .
H33 H 0.9105 0.0794 0.2835 0.053 Uiso 1 1 calc R A .
C34 C 0.8400(3) 0.1291(3) 0.32446(12) 0.0483(10) Uani 1 1 d . A .
H34 H 0.8393 0.0918 0.3492 0.058 Uiso 1 1 calc R . .
C35 C 0.8020(3) 0.1911(3) 0.32674(10) 0.0421(9) Uani 1 1 d . . .
H35 H 0.7763 0.1991 0.3536 0.050 Uiso 1 1 calc R A .
C36 C 0.7997(3) 0.2433(3) 0.29061(10) 0.0357(8) Uani 1 1 d . A .
H36 H 0.7735 0.2875 0.2933 0.043 Uiso 1 1 calc R . .
C40 C 0.867(3) -0.083(2) 0.1952(11) 0.243(8) Uani 0.531(9) 1 d PDU . 1
H40A H 0.8353 -0.0406 0.1949 0.292 Uiso 0.531(9) 1 calc PR . 1
H40B H 0.9403 -0.0390 0.1910 0.292 Uiso 0.531(9) 1 calc PR . 1
C41 C 0.845(4) -0.141(3) 0.2414(8) 0.240(8) Uani 0.531(9) 1 d PDU . 1
H41A H 0.9071 -0.1362 0.2541 0.288 Uiso 0.531(9) 1 calc PR . 1
H41B H 0.8132 -0.1180 0.2627 0.288 Uiso 0.531(9) 1 calc PR . 1
C42 C 0.776(3) 0.757(2) 0.2252(9) 0.199(8) Uani 0.531(9) 1 d PDU . 1
H42A H 0.7090 0.7471 0.2175 0.239 Uiso 0.531(9) 1 calc PR . 1
H42B H 0.7697 0.7033 0.2448 0.239 Uiso 0.531(9) 1 calc PR . 1
C43 C 0.852(2) 0.7758(19) 0.1807(8) 0.192(8) Uani 0.531(9) 1 d PDU . 1
H43A H 0.9231 0.8010 0.1882 0.230 Uiso 0.531(9) 1 calc PR . 1
H43B H 0.8258 0.7170 0.1611 0.230 Uiso 0.531(9) 1 calc PR . 1
O3 O 0.832(2) -0.146(2) 0.1658(7) 0.255(8) Uani 0.531(9) 1 d PDU . 1
C40' C 0.839(3) -0.086(3) 0.2131(14) 0.245(8) Uani 0.469(9) 1 d PDU . 2
H40C H 0.8316 -0.0492 0.2378 0.294 Uiso 0.469(9) 1 calc PR . 2
H40D H 0.8607 -0.0417 0.1874 0.294 Uiso 0.469(9) 1 calc PR . 2
C41' C 0.922(3) -0.117(3) 0.2247(15) 0.246(8) Uani 0.469(9) 1 d PDU . 2
H41C H 0.9738 -0.0941 0.2016 0.295 Uiso 0.469(9) 1 calc PR . 2
H41D H 0.9553 -0.0867 0.2526 0.295 Uiso 0.469(9) 1 calc PR . 2
C42' C 0.872(2) 0.781(2) 0.2275(9) 0.184(8) Uani 0.469(9) 1 d PDU . 2
H42C H 0.8555 0.7590 0.2581 0.221 Uiso 0.469(9) 1 calc PR . 2
H42D H 0.9127 0.7533 0.2153 0.221 Uiso 0.469(9) 1 calc PR . 2
C43' C 0.764(2) 0.742(3) 0.1975(10) 0.196(8) Uani 0.469(9) 1 d PDU . 2
H43C H 0.7731 0.7322 0.1664 0.236 Uiso 0.469(9) 1 calc PR . 2
H43D H 0.7057 0.6808 0.2094 0.236 Uiso 0.469(9) 1 calc PR . 2
O3' O 0.756(3) -0.162(3) 0.2055(8) 0.246(8) Uani 0.469(9) 1 d PDU . 2
C39 C 0.794(3) -0.183(3) -0.0265(12) 0.236(8) Uani 0.50 1 d PDU B -1
H39A H 0.7727 -0.2215 -0.0539 0.283 Uiso 0.50 1 calc PR B -1
H39B H 0.7444 -0.1612 -0.0193 0.283 Uiso 0.50 1 calc PR B -1
C38 C 0.888(4) -0.100(3) -0.0307(11) 0.235(8) Uani 0.50 1 d PDU B -1
H38A H 0.8816 -0.0421 -0.0396 0.282 Uiso 0.50 1 calc PR B -1
H38B H 0.9237 -0.1138 -0.0544 0.282 Uiso 0.50 1 calc PR B -1
O4 O 0.957(2) -0.0707(14) 0.0128(8) 0.232(8) Uani 0.50 1 d PDU B -1
C38' C 0.866(4) -0.168(3) 0.0358(12) 0.234(8) Uani 0.50 1 d PDU B -1
H38C H 0.8947 -0.1988 0.0551 0.280 Uiso 0.50 1 calc PR B -1
H38D H 0.8279 -0.1457 0.0543 0.280 Uiso 0.50 1 calc PR B -1
C39' C 0.800(3) -0.2400(18) 0.0069(14) 0.225(9) Uani 0.50 1 d PDU B -1
H39C H 0.7337 -0.2833 0.0205 0.270 Uiso 0.50 1 calc PR B -1
H39D H 0.8272 -0.2827 -0.0037 0.270 Uiso 0.50 1 calc PR B -1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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
O2 Si1 O1 86.50(11) . .
O2 Si1 N1 106.33(10) . .
O1 Si1 N1 115.82(10) . .
O2 Si1 C1 124.84(11) . .
O1 Si1 C1 115.73(12) . .
N1 Si1 C1 106.89(13) . .
O2 Si1 Si1 43.22(8) . 6_765
O1 Si1 Si1 43.28(8) . 6_765
N1 Si1 Si1 119.46(9) . 6_765
C1 Si1 Si1 133.65(11) . 6_765
Si1 O1 Si1 93.45(16) . 6_765
Si1 O2 Si1 93.55(16) 6_765 .
N3 P1 N2 85.01(16) . .
N3 P1 C1 117.09(16) . .
N2 P1 C1 124.36(14) . .
N3 P1 C3' 99.3(5) . .
N2 P1 C3' 117.9(5) . .
C1 P1 C3' 108.4(4) . .
N3 P1 C2 115.0(2) . .
N2 P1 C2 105.8(2) . .
C1 P1 C2 108.07(19) . .
C3' P1 C2 19.7(4) . .
N2 Si2 N3 82.31(14) . .
N2 Si2 C9 115.5(2) . .
N3 Si2 C9 115.9(2) . .
N2 Si2 C10 117.57(19) . .
N3 Si2 C10 116.5(2) . .
C9 Si2 C10 107.7(2) . .
C3 N1 C2' 13.8(10) . .
C3 N1 C19 114.2(3) . .
C2' N1 C19 115.1(8) . .
C3 N1 Si1 123.1(3) . .
C2' N1 Si1 122.4(8) . .
C19 N1 Si1 122.1(2) . .
C11 N2 P1 130.4(2) . .
C11 N2 Si2 133.2(2) . .
P1 N2 Si2 96.32(16) . .
C15 N3 P1 132.2(3) . .
C15 N3 Si2 131.6(3) . .
P1 N3 Si2 96.26(17) . .
C31 C1 P1 113.9(2) . .
C31 C1 Si1 123.2(2) . .
P1 C1 Si1 122.12(16) . .
C3 C2 C7 107.3(4) . .
C3 C2 P1 125.7(4) . .
C7 C2 P1 126.2(3) . .
C2 C3 N1 129.0(5) . .
C2 C3 C4 106.5(4) . .
N1 C3 C4 124.4(5) . .
C3 C4 C8 99.4(4) . .
C3 C4 C5 108.0(4) . .
C8 C4 C5 100.6(4) . .
C4 C5 C6 104.0(4) . .
C5 C6 C7 101.3(3) . .
C2 C7 C8 99.4(4) . .
C2 C7 C6 108.6(4) . .
C8 C7 C6 100.6(3) . .
C4 C8 C7 93.7(4) . .
C3' C2' N1 131.2(14) . .
C3' C2' C7' 103.7(10) . .
N1 C2' C7' 125.1(13) . .
C2' C3' C4' 109.3(10) . .
C2' C3' P1 124.5(11) . .
C4' C3' P1 126.1(9) . .
C3' C4' C8' 101.1(9) . .
C3' C4' C5' 105.9(11) . .
C8' C4' C5' 99.5(9) . .
C4' C5' C6' 102.1(10) . .
C7' C6' C5' 102.7(11) . .
C8' C7' C2' 100.5(11) . .
C8' C7' C6' 100.5(11) . .
C2' C7' C6' 106.8(13) . .
C4' C8' C7' 94.8(9) . .
N2 C11 C14 111.5(3) . .
N2 C11 C12 109.3(3) . .
C14 C11 C12 111.1(4) . .
N2 C11 C13 108.3(4) . .
C14 C11 C13 108.7(4) . .
C12 C11 C13 107.9(3) . .
N3 C15 C16 110.1(3) . .
N3 C15 C17 110.2(3) . .
C16 C15 C17 109.5(4) . .
N3 C15 C18 108.0(4) . .
C16 C15 C18 109.6(3) . .
C17 C15 C18 109.2(3) . .
C24 C19 C20 122.5(3) . .
C24 C19 N1 117.7(3) . .
C20 C19 N1 119.5(3) . .
C21 C20 C19 118.3(4) . .
C21 C20 C25 118.7(4) . .
C19 C20 C25 122.7(3) . .
C22 C21 C20 120.1(4) . .
C21 C22 C23 121.3(4) . .
C22 C23 C24 120.4(4) . .
C19 C24 C23 117.1(4) . .
C19 C24 C28 122.1(3) . .
C23 C24 C28 120.5(4) . .
C20 C25 C27 113.3(4) . .
C20 C25 C26 111.3(3) . .
C27 C25 C26 108.6(3) . .
C30 C28 C29 109.8(4) . .
C30 C28 C24 114.1(3) . .
C29 C28 C24 112.9(4) . .
C32 C31 C36 117.2(3) . .
C32 C31 C1 120.9(3) . .
C36 C31 C1 121.4(3) . .
C31 C32 C33 121.2(3) . .
C32 C33 C34 119.9(4) . .
C35 C34 C33 119.0(3) . .
C34 C35 C36 121.0(3) . .
C35 C36 C31 121.5(4) . .
O3 C40 C41 109(2) . .
C42 C41 C40 97(2) 1_545 .
C41 C42 C43 91(2) 1_565 .
O3 C43 C42 89(2) 1_565 .
C40 O3 C43 103(3) . 1_545
O3' C40' C41' 111(3) . .
C42' C41' C40' 106(3) 1_545 .
C41' C42' C43' 105(3) 1_565 .
O3' C43' C42' 96(2) 1_565 .
C40' O3' C43' 113(3) . 1_545
C38 C39 C39' 106(2) . .
C39 C38 O4 115(3) . .
C38' O4 C38 88(2) . .
C39' C38' O4 114(3) . .
C38' C39' C39 103(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O2 1.679(2) .
Si1 O1 1.680(2) .
Si1 N1 1.760(2) .
Si1 C1 1.806(3) .
Si1 Si1 2.4470(16) 6_765
O1 Si1 1.680(2) 6_765
O2 Si1 1.679(2) 6_765
P1 N3 1.674(3) .
P1 N2 1.681(3) .
P1 C1 1.700(3) .
P1 C3' 1.708(10) .
P1 C2 1.760(4) .
Si2 N2 1.718(3) .
Si2 N3 1.726(3) .
Si2 C9 1.852(5) .
Si2 C10 1.858(4) .
N1 C3 1.371(6) .
N1 C2' 1.402(12) .
N1 C19 1.435(3) .
N2 C11 1.489(5) .
N3 C15 1.491(5) .
C1 C31 1.494(4) .
C2 C3 1.344(6) .
C2 C7 1.514(7) .
C3 C4 1.512(7) .
C4 C8 1.521(7) .
C4 C5 1.538(7) .
C5 C6 1.547(6) .
C6 C7 1.548(6) .
C7 C8 1.530(7) .
C2' C3' 1.356(14) .
C2' C7' 1.542(16) .
C3' C4' 1.511(14) .
C4' C8' 1.514(13) .
C4' C5' 1.535(14) .
C5' C6' 1.560(16) .
C6' C7' 1.553(16) .
C7' C8' 1.514(15) .
C11 C14 1.507(5) .
C11 C12 1.508(5) .
C11 C13 1.528(6) .
C15 C16 1.516(6) .
C15 C17 1.523(6) .
C15 C18 1.533(5) .
C19 C24 1.389(5) .
C19 C20 1.396(5) .
C20 C21 1.378(5) .
C20 C25 1.509(6) .
C21 C22 1.364(7) .
C22 C23 1.386(7) .
C23 C24 1.391(5) .
C24 C28 1.519(6) .
C25 C27 1.526(6) .
C25 C26 1.543(6) .
C28 C30 1.507(6) .
C28 C29 1.513(5) .
C31 C32 1.382(5) .
C31 C36 1.384(4) .
C32 C33 1.388(4) .
C33 C34 1.394(6) .
C34 C35 1.345(6) .
C35 C36 1.382(5) .
C40 O3 1.24(2) .
C40 C41 1.62(3) .
C41 C42 1.46(4) 1_545
C42 C41 1.46(4) 1_565
C42 C43 1.72(2) .
C43 O3 1.45(3) 1_565
O3 C43 1.45(3) 1_545
C40' O3' 1.24(3) .
C40' C41' 1.61(3) .
C41' C42' 1.36(4) 1_545
C42' C41' 1.36(4) 1_565
C42' C43' 1.72(2) .
C43' O3' 1.55(4) 1_565
O3' C43' 1.55(4) 1_545
C39 C38 1.37(3) .
C39 C39' 1.39(4) .
C38 O4 1.62(3) .
O4 C38' 1.61(3) .
C38' C39' 1.39(3) .
