#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309679.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_4309679
loop_
_publ_author_name
'Umesh N. Nehete'
'Herbert W. Roesky'
'Hongping Zhu'
'Sharanappa Nembenna'
'Hans-Georg Schmidt'
'Mathias Noltemeyer'
'Dmitrij Bogdanov'
'Konrad Samwer'
_publ_section_title
;
Polyhedral Cobalt(II) and Iron(II) Siloxanes: Synthesis and X-ray Crystal
Structure of [(RSi(OH)O2)Co(OPMe3)]4 and
[(RSiO3)2(RSi(OH)O2)4(μ3-OH)2Fe8(THF)4] (R = (2,6-iPr2C6H3)N(SiMe3))
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7243
_journal_page_last               7248
_journal_paper_doi               10.1021/ic050859n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C72 H144 Co4 N4 O16 P4 Si8'
_chemical_formula_weight         1906.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.705(6)
_cell_length_b                   27.685(6)
_cell_length_c                   29.579(6)
_cell_measurement_temperature    133(2)
_cell_volume                     22549(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.778
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_device_type  IPDS2
_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  0.1441
_diffrn_reflns_av_sigmaI/netI    0.4750
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60890
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.8021
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.697
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2032
_refine_ls_number_reflns         30611
_refine_ls_number_restraints     2771
_refine_ls_restrained_S_all      0.668
_refine_ls_R_factor_all          0.2562
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                7576
_reflns_number_total             30611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050859nsi20050527_102554.cif
_cod_data_source_block           r1173
_cod_original_cell_volume        22549(8)
_cod_database_code               4309679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.50498(7) 0.66458(6) 0.75502(6) 0.0257(5) Uani 1 1 d U . .
Si1 Si 0.44214(14) 0.76613(13) 0.75526(12) 0.0263(9) Uani 1 1 d U . .
N1 N 0.3977(4) 0.7736(4) 0.7019(3) 0.023(2) Uani 1 1 d U . .
P1 P 0.48859(17) 0.58313(15) 0.67851(13) 0.0454(11) Uani 1 1 d U . .
O1 O 0.4933(4) 0.6354(3) 0.6925(3) 0.039(2) Uani 1 1 d U . .
Co2 Co 0.54436(7) 0.67991(7) 0.89931(6) 0.0287(5) Uani 1 1 d U . .
Si2 Si 0.56325(15) 0.79006(14) 0.88320(12) 0.0316(10) Uani 1 1 d U . .
N2 N 0.5609(4) 0.8431(4) 0.9161(4) 0.037(2) Uani 1 1 d U . .
P2 P 0.60864(16) 0.64702(15) 0.99939(12) 0.0424(11) Uani 1 1 d U . .
O2 O 0.5597(3) 0.6535(3) 0.9637(3) 0.037(2) Uani 1 1 d U . .
Co3 Co 0.55607(7) 0.75476(6) 0.78166(6) 0.0269(5) Uani 1 1 d U . .
Si3 Si 0.45272(14) 0.62392(14) 0.82580(12) 0.0264(9) Uani 1 1 d U . .
P3 P 0.60048(16) 0.83704(15) 0.73437(14) 0.0428(11) Uani 1 1 d U . .
N3 N 0.4408(4) 0.5691(4) 0.8488(4) 0.029(2) Uani 1 1 d U . .
O3 O 0.5935(3) 0.7848(3) 0.7420(3) 0.036(2) Uani 1 1 d U . .
Co4 Co 0.45566(7) 0.73260(6) 0.85800(6) 0.0264(5) Uani 1 1 d U . .
Si4 Si 0.60627(14) 0.65246(14) 0.83130(12) 0.0289(10) Uani 1 1 d U . .
N4 N 0.6667(4) 0.6503(4) 0.8304(4) 0.030(2) Uani 1 1 d U . .
O4 O 0.4132(3) 0.7537(3) 0.8961(3) 0.041(2) Uani 1 1 d U . .
P4 P 0.35836(17) 0.75593(18) 0.88462(14) 0.0575(13) Uani 1 1 d U . .
Co5 Co 0.00566(7) 0.32147(6) 0.76510(6) 0.0257(5) Uani 1 1 d U . .
Si5 Si -0.05985(14) 0.22127(14) 0.76216(12) 0.0267(9) Uani 1 1 d U . .
P5 P -0.00466(17) 0.40663(14) 0.69290(13) 0.0418(11) Uani 1 1 d U . .
N5 N -0.1042(4) 0.2155(4) 0.7076(3) 0.028(2) Uani 1 1 d U . .
O5 O -0.0032(3) 0.3536(3) 0.7034(3) 0.034(2) Uani 1 1 d U . .
Co6 Co 0.04366(7) 0.30214(7) 0.90940(6) 0.0269(5) Uani 1 1 d U . .
Si6 Si 0.05767(14) 0.19141(14) 0.89166(12) 0.0271(9) Uani 1 1 d U . .
O6 O 0.0595(3) 0.3310(3) 0.9734(3) 0.037(2) Uani 1 1 d U . .
N6 N 0.0508(4) 0.1390(4) 0.9215(3) 0.031(2) Uani 1 1 d U . .
Co7 Co 0.05407(7) 0.22934(6) 0.79122(6) 0.0255(5) Uani 1 1 d U . .
Si7 Si 0.10657(14) 0.32872(14) 0.84344(12) 0.0280(9) Uani 1 1 d U . .
P7 P 0.09693(16) 0.14510(14) 0.74430(13) 0.0417(11) Uani 1 1 d U . .
O7 O 0.0914(3) 0.1984(3) 0.7528(3) 0.034(2) Uani 1 1 d U . .
N7 N 0.1665(4) 0.3309(4) 0.8419(3) 0.029(2) Uani 1 1 d U . .
Co8 Co -0.04699(7) 0.25293(6) 0.86585(6) 0.0263(5) Uani 1 1 d U . .
Si8 Si -0.04639(15) 0.36200(14) 0.83551(12) 0.0281(9) Uani 1 1 d U . .
P8 P -0.14512(16) 0.23131(17) 0.89067(14) 0.0513(12) Uani 1 1 d U . .
O8 O -0.0906(3) 0.2324(3) 0.9030(3) 0.037(2) Uani 1 1 d U . .
N8 N -0.0592(4) 0.4164(4) 0.8596(3) 0.029(2) Uani 1 1 d U . .
P9 P 0.10732(16) 0.33515(16) 1.01066(13) 0.0448(11) Uani 1 1 d U . .
Si11 Si 0.34565(15) 0.73878(15) 0.68233(13) 0.0347(10) Uani 1 1 d U . .
C11 C 0.4082(5) 0.8097(5) 0.6711(4) 0.031(3) Uani 1 1 d U . .
O11 O 0.4639(3) 0.8203(3) 0.7711(3) 0.031(2) Uani 1 1 d U . .
H11A H 0.4922 0.8180 0.7892 0.046 Uiso 1 1 calc R . .
C12 C 0.4292(5) 0.7961(5) 0.6348(4) 0.033(3) Uani 1 1 d U . .
O12 O 0.4175(3) 0.7414(3) 0.7919(2) 0.0245(19) Uani 1 1 d U . .
C13 C 0.4368(6) 0.8347(5) 0.6043(5) 0.042(4) Uani 1 1 d U . .
H13A H 0.4514 0.8271 0.5801 0.051 Uiso 1 1 calc R . .
O13 O 0.4875(3) 0.7335(3) 0.7505(3) 0.0245(17) Uani 1 1 d U . .
C14 C 0.4239(6) 0.8814(5) 0.6091(5) 0.042(4) Uani 1 1 d U . .
H14A H 0.4299 0.9056 0.5887 0.051 Uiso 1 1 calc R . .
C15 C 0.4013(6) 0.8940(5) 0.6446(5) 0.044(4) Uani 1 1 d U . .
H15A H 0.3912 0.9263 0.6472 0.053 Uiso 1 1 calc R . .
C16 C 0.3941(5) 0.8585(5) 0.6756(5) 0.033(3) Uani 1 1 d U . .
C17 C 0.3080(5) 0.7608(6) 0.6230(4) 0.051(4) Uani 1 1 d U . .
H17A H 0.2924 0.7914 0.6268 0.076 Uiso 1 1 calc R . .
H17B H 0.2832 0.7368 0.6088 0.076 Uiso 1 1 calc R . .
H17C H 0.3291 0.7658 0.6024 0.076 Uiso 1 1 calc R . .
C18 C 0.3073(5) 0.7428(5) 0.7241(4) 0.039(4) Uiso 1 1 d U . .
H18A H 0.3271 0.7347 0.7560 0.058 Uiso 1 1 calc R . .
H18B H 0.2802 0.7200 0.7143 0.058 Uiso 1 1 calc R . .
H18C H 0.2947 0.7757 0.7237 0.058 Uiso 1 1 calc R . .
C19 C 0.3608(6) 0.6746(5) 0.6764(5) 0.044(4) Uani 1 1 d U . .
H19A H 0.3830 0.6633 0.7061 0.065 Uiso 1 1 calc R . .
H19B H 0.3764 0.6713 0.6510 0.065 Uiso 1 1 calc R . .
H19C H 0.3310 0.6553 0.6688 0.065 Uiso 1 1 calc R . .
Si21 Si 0.5265(2) 0.89282(16) 0.89430(16) 0.0542(13) Uani 1 1 d U . .
C21 C 0.5885(5) 0.8397(5) 0.9651(5) 0.043(3) Uani 1 1 d U . .
O21 O 0.5540(3) 0.8029(3) 0.8286(2) 0.029(2) Uani 1 1 d U . .
C22 C 0.6385(6) 0.8521(6) 0.9793(5) 0.065(4) Uani 1 1 d U . .
O22 O 0.6169(3) 0.7666(3) 0.9063(3) 0.036(2) Uani 1 1 d U . .
H22A H 0.6161 0.7369 0.9001 0.054 Uiso 1 1 calc R . .
C23 C 0.6632(7) 0.8494(7) 1.0267(5) 0.088(6) Uani 1 1 d U . .
H23A H 0.6964 0.8585 1.0364 0.105 Uiso 1 1 calc R . .
O23 O 0.5240(3) 0.7496(3) 0.8890(3) 0.0291(18) Uani 1 1 d U . .
C24 C 0.6421(8) 0.8344(8) 1.0603(6) 0.090(6) Uani 1 1 d U . .
H24A H 0.6602 0.8315 1.0925 0.107 Uiso 1 1 calc R . .
C25 C 0.5931(7) 0.8238(7) 1.0452(5) 0.072(5) Uani 1 1 d U . .
H25A H 0.5773 0.8143 1.0680 0.086 Uiso 1 1 calc R . .
C26 C 0.5662(6) 0.8261(6) 0.9989(5) 0.051(4) Uani 1 1 d U . .
C27 C 0.4609(6) 0.8792(6) 0.8742(5) 0.060(4) Uani 1 1 d U . .
H27A H 0.4548 0.8546 0.8494 0.090 Uiso 1 1 calc R . .
H27B H 0.4429 0.9087 0.8617 0.090 Uiso 1 1 calc R . .
H27C H 0.4502 0.8672 0.9007 0.090 Uiso 1 1 calc R . .
C28 C 0.5414(7) 0.9202(5) 0.8428(6) 0.074(6) Uani 1 1 d U . .
H28A H 0.5379 0.8959 0.8180 0.110 Uiso 1 1 calc R . .
H28B H 0.5750 0.9321 0.8524 0.110 Uiso 1 1 calc R . .
H28C H 0.5193 0.9472 0.8308 0.110 Uiso 1 1 calc R . .
C29 C 0.5386(7) 0.9394(5) 0.9429(5) 0.070(5) Uani 1 1 d U . .
H29A H 0.5388 0.9237 0.9727 0.105 Uiso 1 1 calc R . .
H29B H 0.5130 0.9641 0.9352 0.105 Uiso 1 1 calc R . .
H29C H 0.5701 0.9547 0.9461 0.105 Uiso 1 1 calc R . .
Si31 Si 0.47957(15) 0.51921(14) 0.86029(13) 0.0340(10) Uani 1 1 d U . .
O31 O 0.4879(3) 0.6141(3) 0.7928(3) 0.027(2) Uani 1 1 d U . .
C31 C 0.3951(5) 0.5659(4) 0.8628(4) 0.028(3) Uani 1 1 d U . .
O32 O 0.4002(3) 0.6458(3) 0.7958(3) 0.029(2) Uani 1 1 d U . .
H32A H 0.4025 0.6758 0.7930 0.044 Uiso 1 1 calc R . .
C32 C 0.3967(5) 0.5761(5) 0.9104(4) 0.035(3) Uani 1 1 d U . .
O33 O 0.4767(3) 0.6640(3) 0.8665(3) 0.0270(18) Uani 1 1 d U . .
C33 C 0.3535(6) 0.5716(5) 0.9227(5) 0.043(4) Uani 1 1 d U . .
H33A H 0.3531 0.5772 0.9543 0.051 Uiso 1 1 calc R . .
C34 C 0.3108(6) 0.5590(6) 0.8886(5) 0.056(4) Uani 1 1 d U . .
H34A H 0.2813 0.5573 0.8971 0.068 Uiso 1 1 calc R . .
C35 C 0.3104(6) 0.5489(5) 0.8429(5) 0.044(4) Uani 1 1 d U . .
H35A H 0.2811 0.5389 0.8208 0.053 Uiso 1 1 calc R . .
C36 C 0.3526(5) 0.5533(4) 0.8290(5) 0.032(3) Uani 1 1 d U . .
C37 C 0.4498(6) 0.4699(5) 0.8844(5) 0.042(4) Uani 1 1 d U . .
H37A H 0.4388 0.4823 0.9107 0.063 Uiso 1 1 calc R . .
H37B H 0.4730 0.4435 0.8955 0.063 Uiso 1 1 calc R . .
H37C H 0.4218 0.4578 0.8596 0.063 Uiso 1 1 calc R . .
C38 C 0.5392(5) 0.5322(5) 0.9032(5) 0.040(3) Uani 1 1 d U . .
H38A H 0.5346 0.5391 0.9341 0.061 Uiso 1 1 calc R . .
H38B H 0.5541 0.5602 0.8925 0.061 Uiso 1 1 calc R . .
H38C H 0.5606 0.5041 0.9056 0.061 Uiso 1 1 calc R . .
C39 C 0.4940(5) 0.4962(5) 0.8069(5) 0.041(4) Uani 1 1 d U . .
H39A H 0.4638 0.4901 0.7820 0.062 Uiso 1 1 calc R . .
H39B H 0.5125 0.4661 0.8145 0.062 Uiso 1 1 calc R . .
H39C H 0.5134 0.5203 0.7959 0.062 Uiso 1 1 calc R . .
Si41 Si 0.71168(15) 0.69059(15) 0.85875(13) 0.0360(10) Uani 1 1 d U . .
O41 O 0.5867(3) 0.5973(3) 0.8222(3) 0.033(2) Uani 1 1 d U . .
H41A H 0.5562 0.5974 0.8129 0.049 Uiso 1 1 calc R . .
C41 C 0.6799(5) 0.6122(5) 0.8038(5) 0.034(3) Uani 1 1 d U . .
O42 O 0.5733(3) 0.6853(3) 0.7887(3) 0.0263(18) Uani 1 1 d U . .
C42 C 0.6765(5) 0.6202(5) 0.7549(5) 0.035(3) Uani 1 1 d U . .
O43 O 0.6043(3) 0.6733(3) 0.8816(3) 0.030(2) Uani 1 1 d U . .
C43 C 0.6896(6) 0.5811(6) 0.7295(5) 0.047(4) Uani 1 1 d U . .
H43A H 0.6897 0.5862 0.6978 0.056 Uiso 1 1 calc R . .
C44 C 0.7019(6) 0.5373(6) 0.7489(6) 0.058(4) Uani 1 1 d U . .
H44A H 0.7083 0.5115 0.7304 0.070 Uiso 1 1 calc R . .
C45 C 0.7052(6) 0.5302(5) 0.7961(5) 0.047(4) Uani 1 1 d U . .
H45A H 0.7163 0.5000 0.8104 0.057 Uiso 1 1 calc R . .
C46 C 0.6924(5) 0.5670(5) 0.8231(5) 0.036(3) Uani 1 1 d U . .
C47 C 0.7226(5) 0.6888(5) 0.9231(4) 0.040(4) Uani 1 1 d U . .
H47A H 0.7331 0.6563 0.9347 0.060 Uiso 1 1 calc R . .
H47B H 0.6926 0.6971 0.9309 0.060 Uiso 1 1 calc R . .
H47C H 0.7480 0.7122 0.9379 0.060 Uiso 1 1 calc R . .
C48 C 0.6957(5) 0.7545(4) 0.8391(4) 0.034(3) Uani 1 1 d U . .
H48A H 0.6934 0.7575 0.8055 0.051 Uiso 1 1 calc R . .
H48B H 0.7209 0.7764 0.8573 0.051 Uiso 1 1 calc R . .
H48C H 0.6644 0.7630 0.8442 0.051 Uiso 1 1 calc R . .
C49 C 0.7696(5) 0.6744(5) 0.8453(5) 0.040(3) Uani 1 1 d U . .
H49A H 0.7809 0.6429 0.8592 0.060 Uiso 1 1 calc R . .
H49B H 0.7942 0.6990 0.8584 0.060 Uiso 1 1 calc R . .
H49C H 0.7639 0.6727 0.8110 0.060 Uiso 1 1 calc R . .
Si51 Si -0.15469(16) 0.25271(15) 0.68908(12) 0.0384(11) Uani 1 1 d U . .
O51 O -0.0830(3) 0.2450(3) 0.8006(3) 0.0274(19) Uani 1 1 d U . .
C51 C -0.0954(5) 0.1784(5) 0.6762(4) 0.032(3) Uani 1 1 d U . .
O52 O -0.0401(3) 0.1658(3) 0.7762(3) 0.030(2) Uani 1 1 d U . .
H52A H -0.0121 0.1668 0.7951 0.044 Uiso 1 1 calc R . .
C52 C -0.1114(5) 0.1312(5) 0.6801(5) 0.037(3) Uani 1 1 d U . .
O53 O -0.0125(3) 0.2532(3) 0.7582(3) 0.0251(17) Uani 1 1 d U . .
C53 C -0.1028(6) 0.0963(5) 0.6490(5) 0.049(4) Uani 1 1 d U . .
H53A H -0.1127 0.0640 0.6518 0.058 Uiso 1 1 calc R . .
O54 O -0.0104(3) 0.3724(3) 0.8034(3) 0.0267(19) Uani 1 1 d U . .
C54 C -0.0811(6) 0.1069(5) 0.6153(5) 0.049(4) Uani 1 1 d U . .
H54A H -0.0760 0.0825 0.5946 0.058 Uiso 1 1 calc R . .
C55 C -0.0661(6) 0.1548(5) 0.6117(5) 0.048(4) Uani 1 1 d U . .
H55A H -0.0514 0.1627 0.5876 0.058 Uiso 1 1 calc R . .
C56 C -0.0722(5) 0.1911(5) 0.6424(4) 0.034(3) Uani 1 1 d U . .
C57 C -0.1900(6) 0.2324(6) 0.6304(4) 0.054(4) Uani 1 1 d U . .
H57A H -0.1717 0.2390 0.6077 0.081 Uiso 1 1 calc R . .
H57B H -0.2210 0.2498 0.6210 0.081 Uiso 1 1 calc R . .
H57C H -0.1961 0.1977 0.6312 0.081 Uiso 1 1 calc R . .
C58 C -0.1948(5) 0.2501(5) 0.7292(4) 0.047(4) Uani 1 1 d U . .
H58A H -0.2101 0.2182 0.7269 0.070 Uiso 1 1 calc R . .
H58B H -0.2200 0.2750 0.7200 0.070 Uiso 1 1 calc R . .
H58C H -0.1753 0.2558 0.7618 0.070 Uiso 1 1 calc R . .
C59 C -0.1369(6) 0.3163(5) 0.6842(5) 0.054(4) Uani 1 1 d U . .
H59A H -0.1184 0.3186 0.6610 0.081 Uiso 1 1 calc R . .
H59B H -0.1167 0.3275 0.7149 0.081 Uiso 1 1 calc R . .
H59C H -0.1661 0.3364 0.6740 0.081 Uiso 1 1 calc R . .
Si61 Si 0.01159(17) 0.09081(15) 0.89799(14) 0.0449(12) Uani 1 1 d U . .
O61 O 0.0485(3) 0.1800(3) 0.8363(3) 0.026(2) Uani 1 1 d U . .
C61 C 0.0784(5) 0.1359(5) 0.9703(4) 0.040(3) Uani 1 1 d U . .
O62 O 0.0202(3) 0.2335(3) 0.8986(3) 0.0269(17) Uani 1 1 d U . .
C62 C 0.0601(6) 0.1537(5) 1.0056(4) 0.043(3) Uani 1 1 d U . .
O63 O 0.1127(3) 0.2107(3) 0.9175(3) 0.035(2) Uani 1 1 d U . .
H63A H 0.1146 0.2403 0.9121 0.053 Uiso 1 1 calc R . .
C63 C 0.0883(7) 0.1536(6) 1.0522(5) 0.061(5) Uani 1 1 d U . .
H63B H 0.0758 0.1661 1.0763 0.074 Uiso 1 1 calc R . .
C64 C 0.1341(7) 0.1353(7) 1.0630(5) 0.076(5) Uani 1 1 d U . .
H64A H 0.1531 0.1347 1.0949 0.091 Uiso 1 1 calc R . .
C65 C 0.1535(7) 0.1177(6) 1.0289(5) 0.072(5) Uani 1 1 d U . .
H65A H 0.1859 0.1059 1.0372 0.087 Uiso 1 1 calc R . .
C66 C 0.1255(6) 0.1174(6) 0.9821(5) 0.060(4) Uani 1 1 d U . .
C67 C 0.0188(7) 0.0433(5) 0.9441(5) 0.064(5) Uani 1 1 d U . .
H67A H 0.0205 0.0585 0.9744 0.096 Uiso 1 1 calc R . .
H67B H 0.0488 0.0251 0.9467 0.096 Uiso 1 1 calc R . .
H67C H -0.0090 0.0212 0.9354 0.096 Uiso 1 1 calc R . .
C68 C -0.0518(5) 0.1116(5) 0.8780(5) 0.048(4) Uani 1 1 d U . .
H68A H -0.0564 0.1318 0.8499 0.072 Uiso 1 1 calc R . .
H68B H -0.0593 0.1306 0.9031 0.072 Uiso 1 1 calc R . .
H68C H -0.0736 0.0837 0.8705 0.072 Uiso 1 1 calc R . .
C69 C 0.0257(6) 0.0621(5) 0.8452(5) 0.055(4) Uani 1 1 d U . .
H69A H 0.0205 0.0859 0.8197 0.082 Uiso 1 1 calc R . .
H69B H 0.0044 0.0343 0.8345 0.082 Uiso 1 1 calc R . .
H69C H 0.0597 0.0514 0.8541 0.082 Uiso 1 1 calc R . .
Si71 Si 0.21164(14) 0.29024(15) 0.87096(13) 0.0343(10) Uani 1 1 d U . .
O71 O 0.1044(3) 0.3059(3) 0.8923(3) 0.033(2) Uani 1 1 d U . .
C71 C 0.1786(5) 0.3686(5) 0.8149(5) 0.033(3) Uani 1 1 d U . .
O72 O 0.0874(3) 0.3844(3) 0.8374(3) 0.033(2) Uani 1 1 d U . .
H72A H 0.0570 0.3847 0.8270 0.049 Uiso 1 1 calc R . .
C72 C 0.1784(5) 0.3608(5) 0.7675(5) 0.041(3) Uani 1 1 d U . .
O73 O 0.0724(3) 0.2975(3) 0.7998(3) 0.0265(18) Uani 1 1 d U . .
C73 C 0.1913(6) 0.3979(6) 0.7412(5) 0.056(4) Uani 1 1 d U . .
H73A H 0.1904 0.3923 0.7093 0.068 Uiso 1 1 calc R . .
C74 C 0.2056(7) 0.4431(7) 0.7615(6) 0.071(5) Uani 1 1 d U . .
H74A H 0.2147 0.4683 0.7440 0.085 Uiso 1 1 calc R . .
C75 C 0.2059(6) 0.4497(6) 0.8073(6) 0.058(4) Uani 1 1 d U . .
H75A H 0.2165 0.4802 0.8212 0.070 Uiso 1 1 calc R . .
C76 C 0.1921(5) 0.4161(5) 0.8348(5) 0.040(3) Uani 1 1 d U . .
C77 C 0.1959(6) 0.2262(4) 0.8507(4) 0.039(3) Uani 1 1 d U . .
H77A H 0.1921 0.2239 0.8168 0.058 Uiso 1 1 calc R . .
H77B H 0.1654 0.2168 0.8570 0.058 Uiso 1 1 calc R . .
H77C H 0.2220 0.2045 0.8677 0.058 Uiso 1 1 calc R . .
C78 C 0.2693(5) 0.3079(5) 0.8591(5) 0.043(4) Uani 1 1 d U . .
H78A H 0.2651 0.3076 0.8250 0.065 Uiso 1 1 calc R . .
H78B H 0.2949 0.2851 0.8746 0.065 Uiso 1 1 calc R . .
H78C H 0.2785 0.3405 0.8714 0.065 Uiso 1 1 calc R . .
C79 C 0.2229(5) 0.2899(5) 0.9364(4) 0.037(3) Uani 1 1 d U . .
H79A H 0.2354 0.3215 0.9492 0.055 Uiso 1 1 calc R . .
H79B H 0.2468 0.2648 0.9502 0.055 Uiso 1 1 calc R . .
H79C H 0.1925 0.2831 0.9440 0.055 Uiso 1 1 calc R . .
Si81 Si -0.01997(16) 0.46658(15) 0.87285(14) 0.0395(11) Uani 1 1 d U . .
O81 O -0.0231(3) 0.3212(3) 0.8755(3) 0.0298(18) Uani 1 1 d U . .
C81 C -0.1030(5) 0.4172(4) 0.8736(4) 0.027(3) Uani 1 1 d U . .
O82 O -0.0990(3) 0.3407(3) 0.8044(3) 0.032(2) Uani 1 1 d U . .
H82A H -0.0970 0.3107 0.8016 0.049 Uiso 1 1 calc R . .
C82 C -0.1029(5) 0.4067(5) 0.9201(4) 0.035(3) Uani 1 1 d U . .
C83 C -0.1467(6) 0.4097(5) 0.9322(5) 0.046(4) Uani 1 1 d U . .
H83A H -0.1467 0.4033 0.9637 0.055 Uiso 1 1 calc R . .
C84 C -0.1893(6) 0.4217(6) 0.8994(6) 0.059(4) Uani 1 1 d U . .
H84A H -0.2188 0.4227 0.9079 0.071 Uiso 1 1 calc R . .
C85 C -0.1888(6) 0.4323(5) 0.8541(5) 0.047(4) Uani 1 1 d U . .
H85A H -0.2184 0.4416 0.8318 0.056 Uiso 1 1 calc R . .
C86 C -0.1470(5) 0.4299(5) 0.8394(5) 0.036(3) Uani 1 1 d U . .
C87 C -0.0512(6) 0.5175(5) 0.8953(5) 0.046(4) Uani 1 1 d U . .
H87A H -0.0834 0.5229 0.8734 0.069 Uiso 1 1 calc R . .
H87B H -0.0317 0.5470 0.8979 0.069 Uiso 1 1 calc R . .
H87C H -0.0546 0.5090 0.9264 0.069 Uiso 1 1 calc R . .
C88 C 0.0376(5) 0.4526(5) 0.9182(5) 0.044(4) Uani 1 1 d U . .
H88A H 0.0523 0.4237 0.9089 0.066 Uiso 1 1 calc R . .
H88B H 0.0310 0.4468 0.9485 0.066 Uiso 1 1 calc R . .
H88C H 0.0600 0.4799 0.9213 0.066 Uiso 1 1 calc R . .
C89 C -0.0038(6) 0.4894(5) 0.8204(5) 0.043(4) Uani 1 1 d U . .
H89A H 0.0187 0.4669 0.8120 0.064 Uiso 1 1 calc R . .
H89B H 0.0116 0.5212 0.8274 0.064 Uiso 1 1 calc R . .
H89C H -0.0333 0.4923 0.7939 0.064 Uiso 1 1 calc R . .
C101 C 0.4365(6) 0.5564(5) 0.6890(5) 0.052(4) Uani 1 1 d U . .
H10A H 0.4385 0.5591 0.7226 0.078 Uiso 1 1 calc R . .
H10B H 0.4348 0.5222 0.6800 0.078 Uiso 1 1 calc R . .
H10C H 0.4073 0.5731 0.6703 0.078 Uiso 1 1 calc R . .
C102 C 0.5406(6) 0.5483(5) 0.7063(5) 0.052(4) Uani 1 1 d U . .
H10D H 0.5498 0.5542 0.7403 0.079 Uiso 1 1 calc R . .
H10E H 0.5675 0.5576 0.6937 0.079 Uiso 1 1 calc R . .
H10F H 0.5333 0.5140 0.7001 0.079 Uiso 1 1 calc R . .
C103 C 0.4794(8) 0.5778(6) 0.6155(5) 0.081(6) Uani 1 1 d U . .
H10G H 0.5082 0.5899 0.6075 0.121 Uiso 1 1 calc R . .
H10H H 0.4510 0.5969 0.5988 0.121 Uiso 1 1 calc R . .
H10I H 0.4741 0.5439 0.6062 0.121 Uiso 1 1 calc R . .
C121 C 0.4470(6) 0.7456(5) 0.6302(4) 0.038(3) Uani 1 1 d U . .
H12A H 0.4397 0.7253 0.6553 0.046 Uiso 1 1 calc R . .
C122 C 0.5013(6) 0.7436(6) 0.6367(5) 0.052(4) Uani 1 1 d U . .
H12B H 0.5185 0.7557 0.6681 0.078 Uiso 1 1 calc R . .
H12C H 0.5094 0.7636 0.6127 0.078 Uiso 1 1 calc R . .
H12D H 0.5110 0.7101 0.6336 0.078 Uiso 1 1 calc R . .
C123 C 0.4193(6) 0.7245(6) 0.5826(4) 0.059(5) Uani 1 1 d U . .
H12E H 0.3844 0.7293 0.5775 0.088 Uiso 1 1 calc R . .
H12F H 0.4262 0.6898 0.5822 0.088 Uiso 1 1 calc R . .
H12G H 0.4295 0.7407 0.5575 0.088 Uiso 1 1 calc R . .
C161 C 0.3712(6) 0.8739(5) 0.7132(5) 0.046(4) Uani 1 1 d U . .
H16A H 0.3747 0.8469 0.7364 0.055 Uiso 1 1 calc R . .
C162 C 0.3964(6) 0.9196(5) 0.7400(5) 0.052(4) Uani 1 1 d U . .
H16B H 0.4302 0.9120 0.7568 0.078 Uiso 1 1 calc R . .
H16C H 0.3792 0.9299 0.7626 0.078 Uiso 1 1 calc R . .
H16D H 0.3956 0.9456 0.7174 0.078 Uiso 1 1 calc R . .
C163 C 0.3179(6) 0.8850(6) 0.6931(6) 0.070(5) Uani 1 1 d U . .
H16E H 0.3007 0.8559 0.6784 0.105 Uiso 1 1 calc R . .
H16F H 0.3138 0.9106 0.6694 0.105 Uiso 1 1 calc R . .
H16G H 0.3045 0.8957 0.7185 0.105 Uiso 1 1 calc R . .
C201 C 0.6403(5) 0.7027(5) 1.0126(5) 0.051(4) Uani 1 1 d U . .
H20A H 0.6243 0.7231 1.0308 0.076 Uiso 1 1 calc R . .
H20B H 0.6401 0.7191 0.9832 0.076 Uiso 1 1 calc R . .
H20C H 0.6739 0.6965 1.0311 0.076 Uiso 1 1 calc R . .
C202 C 0.6013(6) 0.6238(6) 1.0530(5) 0.065(5) Uani 1 1 d U . .
H20D H 0.5835 0.6472 1.0666 0.097 Uiso 1 1 calc R . .
H20E H 0.6333 0.6179 1.0752 0.097 Uiso 1 1 calc R . .
H20F H 0.5831 0.5934 1.0467 0.097 Uiso 1 1 calc R . .
C203 C 0.6459(6) 0.6048(6) 0.9801(5) 0.059(4) Uani 1 1 d U . .
H20G H 0.6323 0.5723 0.9796 0.088 Uiso 1 1 calc R . .
H20H H 0.6788 0.6054 1.0018 0.088 Uiso 1 1 calc R . .
H20I H 0.6471 0.6134 0.9484 0.088 Uiso 1 1 calc R . .
C221 C 0.6654(7) 0.8691(7) 0.9425(6) 0.087(5) Uani 1 1 d U . .
H22B H 0.6418 0.8661 0.9105 0.105 Uiso 1 1 calc R . .
C222 C 0.6801(9) 0.9220(8) 0.9495(8) 0.124(8) Uani 1 1 d U . .
H22C H 0.7005 0.9304 0.9290 0.186 Uiso 1 1 calc R . .
H22D H 0.6983 0.9275 0.9825 0.186 Uiso 1 1 calc R . .
H22E H 0.6509 0.9423 0.9414 0.186 Uiso 1 1 calc R . .
C223 C 0.7087(7) 0.8335(8) 0.9442(7) 0.111(7) Uani 1 1 d U . .
H22F H 0.7321 0.8492 0.9305 0.166 Uiso 1 1 calc R . .
H22G H 0.6961 0.8042 0.9263 0.166 Uiso 1 1 calc R . .
H22H H 0.7248 0.8248 0.9771 0.166 Uiso 1 1 calc R . .
C261 C 0.5141(6) 0.8109(5) 0.9869(5) 0.050(4) Uani 1 1 d U . .
H26A H 0.5009 0.8127 0.9518 0.060 Uiso 1 1 calc R . .
C262 C 0.4829(7) 0.8461(5) 1.0081(6) 0.070(5) Uani 1 1 d U . .
H26B H 0.4872 0.8792 0.9984 0.104 Uiso 1 1 calc R . .
H26C H 0.4935 0.8439 1.0425 0.104 Uiso 1 1 calc R . .
H26D H 0.4486 0.8371 0.9965 0.104 Uiso 1 1 calc R . .
C263 C 0.5082(7) 0.7579(5) 1.0011(5) 0.057(5) Uani 1 1 d U . .
H26E H 0.5192 0.7360 0.9802 0.086 Uiso 1 1 calc R . .
H26F H 0.4739 0.7515 0.9984 0.086 Uiso 1 1 calc R . .
H26G H 0.5277 0.7526 1.0337 0.086 Uiso 1 1 calc R . .
C301 C 0.5439(6) 0.8682(5) 0.7120(5) 0.049(4) Uani 1 1 d U . .
H30A H 0.5296 0.8597 0.6788 0.074 Uiso 1 1 calc R . .
H30B H 0.5495 0.9031 0.7148 0.074 Uiso 1 1 calc R . .
H30C H 0.5216 0.8587 0.7302 0.074 Uiso 1 1 calc R . .
C302 C 0.6349(6) 0.8678(5) 0.7873(5) 0.061(4) Uani 1 1 d U . .
H30D H 0.6696 0.8617 0.7923 0.092 Uiso 1 1 calc R . .
H30E H 0.6250 0.8558 0.8143 0.092 Uiso 1 1 calc R . .
H30F H 0.6286 0.9026 0.7838 0.092 Uiso 1 1 calc R . .
C303 C 0.6325(7) 0.8433(6) 0.6903(6) 0.079(6) Uani 1 1 d U . .
H30G H 0.6148 0.8262 0.6616 0.119 Uiso 1 1 calc R . .
H30H H 0.6652 0.8295 0.7022 0.119 Uiso 1 1 calc R . .
H30I H 0.6351 0.8776 0.6831 0.119 Uiso 1 1 calc R . .
C321 C 0.4425(5) 0.5939(5) 0.9477(4) 0.038(3) Uani 1 1 d U . .
H32B H 0.4697 0.5951 0.9328 0.046 Uiso 1 1 calc R . .
C322 C 0.4365(6) 0.6439(5) 0.9666(5) 0.052(4) Uani 1 1 d U . .
H32C H 0.4308 0.6675 0.9409 0.078 Uiso 1 1 calc R . .
H32D H 0.4661 0.6526 0.9912 0.078 Uiso 1 1 calc R . .
H32E H 0.4088 0.6438 0.9798 0.078 Uiso 1 1 calc R . .
C323 C 0.4563(7) 0.5585(6) 0.9887(5) 0.064(5) Uani 1 1 d U . .
H32F H 0.4596 0.5260 0.9768 0.096 Uiso 1 1 calc R . .
H32G H 0.4310 0.5583 1.0051 0.096 Uiso 1 1 calc R . .
H32H H 0.4873 0.5683 1.0107 0.096 Uiso 1 1 calc R . .
C361 C 0.3494(6) 0.5429(5) 0.7781(5) 0.042(4) Uani 1 1 d U . .
H36A H 0.3809 0.5529 0.7728 0.051 Uiso 1 1 calc R . .
C362 C 0.3425(6) 0.4900(5) 0.7670(5) 0.055(5) Uani 1 1 d U . .
H36B H 0.3699 0.4718 0.7871 0.082 Uiso 1 1 calc R . .
H36C H 0.3410 0.4846 0.7338 0.082 Uiso 1 1 calc R . .
H36D H 0.3122 0.4789 0.7727 0.082 Uiso 1 1 calc R . .
C363 C 0.3090(6) 0.5723(5) 0.7445(5) 0.055(4) Uani 1 1 d U . .
H36E H 0.3133 0.6066 0.7528 0.082 Uiso 1 1 calc R . .
H36F H 0.2774 0.5614 0.7470 0.082 Uiso 1 1 calc R . .
H36G H 0.3105 0.5678 0.7120 0.082 Uiso 1 1 calc R . .
C401 C 0.3363(8) 0.8039(6) 0.8439(7) 0.093(6) Uani 1 1 d U . .
H40A H 0.3410 0.7955 0.8133 0.139 Uiso 1 1 calc R . .
H40B H 0.3541 0.8336 0.8558 0.139 Uiso 1 1 calc R . .
H40C H 0.3016 0.8088 0.8403 0.139 Uiso 1 1 calc R . .
C402 C 0.3309(6) 0.7005(6) 0.8613(5) 0.057(4) Uani 1 1 d U . .
H40D H 0.3436 0.6745 0.8838 0.085 Uiso 1 1 calc R . .
H40E H 0.3384 0.6936 0.8316 0.085 Uiso 1 1 calc R . .
H40F H 0.2957 0.7029 0.8555 0.085 Uiso 1 1 calc R . .
C403 C 0.3434(7) 0.7685(8) 0.9378(6) 0.103(7) Uani 1 1 d U . .
H40G H 0.3591 0.7447 0.9618 0.154 Uiso 1 1 calc R . .
H40H H 0.3081 0.7667 0.9321 0.154 Uiso 1 1 calc R . .
H40I H 0.3548 0.8010 0.9488 0.154 Uiso 1 1 calc R . .
C421 C 0.6623(5) 0.6686(5) 0.7300(4) 0.039(3) Uani 1 1 d U . .
H42A H 0.6573 0.6924 0.7536 0.047 Uiso 1 1 calc R . .
C422 C 0.7024(6) 0.6872(6) 0.7104(5) 0.066(5) Uani 1 1 d U . .
H42B H 0.7324 0.6909 0.7362 0.099 Uiso 1 1 calc R . .
H42C H 0.6929 0.7186 0.6953 0.099 Uiso 1 1 calc R . .
H42D H 0.7078 0.6643 0.6872 0.099 Uiso 1 1 calc R . .
C423 C 0.6145(5) 0.6645(6) 0.6897(4) 0.047(4) Uani 1 1 d U . .
H42E H 0.5892 0.6503 0.7020 0.071 Uiso 1 1 calc R . .
H42F H 0.6197 0.6438 0.6647 0.071 Uiso 1 1 calc R . .
H42G H 0.6043 0.6967 0.6770 0.071 Uiso 1 1 calc R . .
C461 C 0.6975(5) 0.5585(5) 0.8749(5) 0.038(3) Uani 1 1 d U . .
H46A H 0.6845 0.5876 0.8873 0.046 Uiso 1 1 calc R . .
C462 C 0.7501(6) 0.5507(5) 0.9050(5) 0.062(5) Uani 1 1 d U . .
H46B H 0.7508 0.5473 0.9382 0.092 Uiso 1 1 calc R . .
H46C H 0.7699 0.5785 0.9015 0.092 Uiso 1 1 calc R . .
H46D H 0.7631 0.5213 0.8946 0.092 Uiso 1 1 calc R . .
C463 C 0.6664(6) 0.5143(5) 0.8809(5) 0.049(4) Uani 1 1 d U . .
H46E H 0.6321 0.5207 0.8648 0.073 Uiso 1 1 calc R . .
H46F H 0.6703 0.5088 0.9145 0.073 Uiso 1 1 calc R . .
H46G H 0.6770 0.4856 0.8671 0.073 Uiso 1 1 calc R . .
C501 C 0.0491(6) 0.4376(5) 0.7247(5) 0.054(4) Uani 1 1 d U . .
H50A H 0.0541 0.4331 0.7586 0.081 Uiso 1 1 calc R . .
H50B H 0.0457 0.4722 0.7172 0.081 Uiso 1 1 calc R . .
H50C H 0.0770 0.4247 0.7158 0.081 Uiso 1 1 calc R . .
C502 C -0.0557(6) 0.4351(5) 0.7031(5) 0.046(4) Uani 1 1 d U . .
H50D H -0.0563 0.4287 0.7355 0.070 Uiso 1 1 calc R . .
H50E H -0.0853 0.4224 0.6810 0.070 Uiso 1 1 calc R . .
H50F H -0.0537 0.4700 0.6984 0.070 Uiso 1 1 calc R . .
C503 C -0.0105(7) 0.4155(5) 0.6309(4) 0.060(5) Uani 1 1 d U . .
H50G H -0.0370 0.3952 0.6121 0.089 Uiso 1 1 calc R . .
H50H H 0.0200 0.4064 0.6243 0.089 Uiso 1 1 calc R . .
H50I H -0.0177 0.4495 0.6227 0.089 Uiso 1 1 calc R . .
C521 C -0.1366(5) 0.1172(5) 0.7163(5) 0.041(3) Uani 1 1 d U . .
H52B H -0.1335 0.1447 0.7389 0.049 Uiso 1 1 calc R . .
C522 C -0.1900(6) 0.1065(6) 0.6953(5) 0.063(5) Uani 1 1 d U . .
H52C H -0.2062 0.1351 0.6783 0.094 Uiso 1 1 calc R . .
H52D H -0.2046 0.0984 0.7206 0.094 Uiso 1 1 calc R . .
H52E H -0.1939 0.0793 0.6735 0.094 Uiso 1 1 calc R . .
C523 C -0.1116(7) 0.0710(5) 0.7453(6) 0.067(5) Uani 1 1 d U . .
H52F H -0.0777 0.0784 0.7618 0.101 Uiso 1 1 calc R . .
H52G H -0.1129 0.0440 0.7236 0.101 Uiso 1 1 calc R . .
H52H H -0.1290 0.0622 0.7683 0.101 Uiso 1 1 calc R . .
C561 C -0.0533(5) 0.2419(5) 0.6380(4) 0.035(3) Uani 1 1 d U . .
H56A H -0.0601 0.2624 0.6633 0.042 Uiso 1 1 calc R . .
C562 C -0.0786(6) 0.2655(5) 0.5896(5) 0.045(4) Uani 1 1 d U . .
H56B H -0.1135 0.2683 0.5859 0.067 Uiso 1 1 calc R . .
H56C H -0.0734 0.2453 0.5642 0.067 Uiso 1 1 calc R . .
H56D H -0.0649 0.2976 0.5880 0.067 Uiso 1 1 calc R . .
C563 C 0.0020(5) 0.2425(5) 0.6448(4) 0.044(4) Uani 1 1 d U . .
H56E H 0.0188 0.2284 0.6754 0.066 Uiso 1 1 calc R . .
H56F H 0.0130 0.2758 0.6434 0.066 Uiso 1 1 calc R . .
H56G H 0.0095 0.2235 0.6197 0.066 Uiso 1 1 calc R . .
C601 C 0.0974(6) 0.3587(6) 1.0637(5) 0.067(5) Uani 1 1 d U . .
H60A H 0.0763 0.3367 1.0748 0.101 Uiso 1 1 calc R . .
H60B H 0.0819 0.3905 1.0573 0.101 Uiso 1 1 calc R . .
H60C H 0.1286 0.3618 1.0879 0.101 Uiso 1 1 calc R . .
C602 C 0.1363(6) 0.2790(5) 1.0245(5) 0.053(4) Uani 1 1 d U . .
H60D H 0.1390 0.2635 0.9955 0.080 Uiso 1 1 calc R . .
H60E H 0.1173 0.2584 1.0395 0.080 Uiso 1 1 calc R . .
H60F H 0.1688 0.2838 1.0460 0.080 Uiso 1 1 calc R . .
C603 C 0.1470(6) 0.3755(5) 0.9948(5) 0.055(4) Uani 1 1 d U . .
H60G H 0.1514 0.3658 0.9644 0.082 Uiso 1 1 calc R . .
H60H H 0.1785 0.3750 1.0188 0.082 Uiso 1 1 calc R . .
H60I H 0.1334 0.4082 0.9923 0.082 Uiso 1 1 calc R . .
C621 C 0.0083(6) 0.1730(5) 0.9943(5) 0.045(3) Uani 1 1 d U . .
H62A H -0.0058 0.1714 0.9593 0.054 Uiso 1 1 calc R . .
C622 C -0.0233(7) 0.1413(5) 1.0162(6) 0.073(5) Uani 1 1 d U . .
H62B H -0.0200 0.1074 1.0081 0.109 Uiso 1 1 calc R . .
H62C H -0.0574 0.1513 1.0041 0.109 Uiso 1 1 calc R . .
H62D H -0.0128 0.1451 1.0506 0.109 Uiso 1 1 calc R . .
C623 C 0.0061(6) 0.2259(5) 1.0091(4) 0.046(4) Uani 1 1 d U . .
H62E H 0.0254 0.2459 0.9937 0.070 Uiso 1 1 calc R . .
H62F H 0.0193 0.2286 1.0434 0.070 Uiso 1 1 calc R . .
H62G H -0.0277 0.2370 0.9996 0.070 Uiso 1 1 calc R . .
C661 C 0.1464(6) 0.0948(6) 0.9442(5) 0.066(4) Uani 1 1 d U . .
H66A H 0.1213 0.0992 0.9133 0.079 Uiso 1 1 calc R . .
C662 C 0.1571(8) 0.0386(7) 0.9501(8) 0.114(7) Uani 1 1 d U . .
H66B H 0.1659 0.0265 0.9225 0.171 Uiso 1 1 calc R . .
H66C H 0.1280 0.0218 0.9528 0.171 Uiso 1 1 calc R . .
H66D H 0.1839 0.0329 0.9785 0.171 Uiso 1 1 calc R . .
C663 C 0.1928(6) 0.1218(7) 0.9405(6) 0.083(5) Uani 1 1 d U . .
H66E H 0.1990 0.1138 0.9104 0.124 Uiso 1 1 calc R . .
H66F H 0.2207 0.1118 0.9665 0.124 Uiso 1 1 calc R . .
H66G H 0.1880 0.1567 0.9422 0.124 Uiso 1 1 calc R . .
C701 C 0.1337(7) 0.1388(6) 0.7034(6) 0.080(6) Uani 1 1 d U . .
H70A H 0.1138 0.1460 0.6713 0.120 Uiso 1 1 calc R . .
H70B H 0.1460 0.1056 0.7046 0.120 Uiso 1 1 calc R . .
H70C H 0.1611 0.1613 0.7122 0.120 Uiso 1 1 calc R . .
C702 C 0.1279(6) 0.1147(5) 0.7970(5) 0.057(4) Uani 1 1 d U . .
H70D H 0.1082 0.1157 0.8192 0.085 Uiso 1 1 calc R . .
H70E H 0.1591 0.1306 0.8112 0.085 Uiso 1 1 calc R . .
H70F H 0.1336 0.0810 0.7899 0.085 Uiso 1 1 calc R . .
C703 C 0.0405(6) 0.1161(5) 0.7202(6) 0.063(4) Uani 1 1 d U . .
H70G H 0.0221 0.1159 0.7435 0.094 Uiso 1 1 calc R . .
H70H H 0.0460 0.0827 0.7118 0.094 Uiso 1 1 calc R . .
H70I H 0.0220 0.1334 0.6920 0.094 Uiso 1 1 calc R . .
C721 C 0.1617(6) 0.3124(6) 0.7414(5) 0.047(4) Uani 1 1 d U . .
H72B H 0.1549 0.2896 0.7650 0.056 Uiso 1 1 calc R . .
C722 C 0.2015(6) 0.2895(6) 0.7232(5) 0.066(5) Uani 1 1 d U . .
H72C H 0.2322 0.2895 0.7484 0.098 Uiso 1 1 calc R . .
H72D H 0.2053 0.3081 0.6963 0.098 Uiso 1 1 calc R . .
H72E H 0.1924 0.2562 0.7134 0.098 Uiso 1 1 calc R . .
C723 C 0.1156(6) 0.3162(6) 0.7014(5) 0.050(4) Uani 1 1 d U . .
H72F H 0.0889 0.3266 0.7136 0.075 Uiso 1 1 calc R . .
H72G H 0.1079 0.2846 0.6861 0.075 Uiso 1 1 calc R . .
H72H H 0.1202 0.3399 0.6783 0.075 Uiso 1 1 calc R . .
C761 C 0.1947(6) 0.4256(5) 0.8844(5) 0.043(4) Uani 1 1 d U . .
H76A H 0.1807 0.3970 0.8965 0.052 Uiso 1 1 calc R . .
C762 C 0.2472(6) 0.4321(6) 0.9156(5) 0.067(5) Uani 1 1 d U . .
H76B H 0.2644 0.4012 0.9183 0.100 Uiso 1 1 calc R . .
H76C H 0.2468 0.4430 0.9470 0.100 Uiso 1 1 calc R . .
H76D H 0.2638 0.4561 0.9014 0.100 Uiso 1 1 calc R . .
C763 C 0.1628(6) 0.4705(5) 0.8880(5) 0.054(4) Uani 1 1 d U . .
H76E H 0.1299 0.4659 0.8670 0.081 Uiso 1 1 calc R . .
H76F H 0.1771 0.4996 0.8786 0.081 Uiso 1 1 calc R . .
H76G H 0.1613 0.4741 0.9205 0.081 Uiso 1 1 calc R . .
C801 C -0.1740(5) 0.2880(5) 0.8667(5) 0.051(4) Uani 1 1 d U . .
H80A H -0.1638 0.2969 0.8388 0.076 Uiso 1 1 calc R . .
H80B H -0.1643 0.3134 0.8905 0.076 Uiso 1 1 calc R . .
H80C H -0.2093 0.2841 0.8578 0.076 Uiso 1 1 calc R . .
C802 C -0.1624(7) 0.2185(8) 0.9438(6) 0.103(7) Uani 1 1 d U . .
H80D H -0.1570 0.2473 0.9639 0.154 Uiso 1 1 calc R . .
H80E H -0.1427 0.1918 0.9608 0.154 Uiso 1 1 calc R . .
H80F H -0.1968 0.2096 0.9354 0.154 Uiso 1 1 calc R . .
C803 C -0.1696(7) 0.1851(6) 0.8480(6) 0.075(5) Uani 1 1 d U . .
H80G H -0.1604 0.1917 0.8191 0.113 Uiso 1 1 calc R . .
H80H H -0.2051 0.1849 0.8408 0.113 Uiso 1 1 calc R . .
H80I H -0.1568 0.1536 0.8607 0.113 Uiso 1 1 calc R . .
C821 C -0.0578(6) 0.3903(5) 0.9578(5) 0.046(4) Uani 1 1 d U . .
H82B H -0.0305 0.3884 0.9430 0.056 Uiso 1 1 calc R . .
C822 C -0.0435(7) 0.4279(5) 0.9987(5) 0.061(5) Uani 1 1 d U . .
H82C H -0.0379 0.4594 0.9861 0.091 Uiso 1 1 calc R . .
H82D H -0.0138 0.4173 1.0221 0.091 Uiso 1 1 calc R . .
H82E H -0.0698 0.4307 1.0136 0.091 Uiso 1 1 calc R . .
C823 C -0.0646(6) 0.3405(5) 0.9764(5) 0.051(4) Uani 1 1 d U . .
H82F H -0.0709 0.3171 0.9505 0.077 Uiso 1 1 calc R . .
H82G H -0.0921 0.3411 0.9898 0.077 Uiso 1 1 calc R . .
H82H H -0.0351 0.3313 1.0008 0.077 Uiso 1 1 calc R . .
C861 C -0.1498(6) 0.4426(5) 0.7885(5) 0.043(3) Uani 1 1 d U . .
H86A H -0.1183 0.4329 0.7829 0.052 Uiso 1 1 calc R . .
C862 C -0.1565(7) 0.4959(5) 0.7785(5) 0.059(5) Uani 1 1 d U . .
H86B H -0.1319 0.5140 0.8021 0.089 Uiso 1 1 calc R . .
H86C H -0.1889 0.5057 0.7798 0.089 Uiso 1 1 calc R . .
H86D H -0.1532 0.5027 0.7471 0.089 Uiso 1 1 calc R . .
C863 C -0.1911(6) 0.4128(5) 0.7539(5) 0.047(4) Uani 1 1 d U . .
H86E H -0.1908 0.3797 0.7655 0.070 Uiso 1 1 calc R . .
H86F H -0.1857 0.4123 0.7226 0.070 Uiso 1 1 calc R . .
H86G H -0.2226 0.4278 0.7518 0.070 Uiso 1 1 calc R . .
Q1 C -0.2628(10) 0.1580(9) 0.5111(9) 0.147(10) Uiso 1 1 d U . .
Q2 C 0.6762(10) 0.4984(10) 0.6034(9) 0.159(10) Uiso 1 1 d . . .
Q4 C -0.2809(12) 0.1139(12) 0.4803(11) 0.194(13) Uiso 1 1 d U . .
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'
Co Co 0.3494 0.9721 '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
O31 Co1 O1 104.1(3) . . ?
O31 Co1 O13 129.6(3) . . ?
O1 Co1 O13 111.3(3) . . ?
O31 Co1 O42 106.9(3) . . ?
O1 Co1 O42 117.9(4) . . ?
O13 Co1 O42 87.2(3) . . ?
O31 Co1 Co3 131.1(2) . . ?
O1 Co1 Co3 123.5(3) . . ?
O13 Co1 Co3 44.0(3) . . ?
O42 Co1 Co3 43.2(2) . . ?
O12 Si1 O13 109.8(4) . . ?
O12 Si1 O11 113.7(4) . . ?
O13 Si1 O11 106.5(5) . . ?
O12 Si1 N1 108.3(5) . . ?
O13 Si1 N1 112.9(5) . . ?
O11 Si1 N1 105.8(5) . . ?
C11 N1 Si11 119.3(8) . . ?
C11 N1 Si1 115.1(8) . . ?
Si11 N1 Si1 125.4(6) . . ?
O1 P1 C102 113.5(6) . . ?
O1 P1 C101 111.6(7) . . ?
C102 P1 C101 109.5(7) . . ?
O1 P1 C103 109.7(7) . . ?
C102 P1 C103 106.9(8) . . ?
C101 P1 C103 105.1(9) . . ?
P1 O1 Co1 129.4(5) . . ?
O43 Co2 O33 132.4(3) . . ?
O43 Co2 O2 104.6(4) . . ?
O33 Co2 O2 108.3(4) . . ?
O43 Co2 O23 106.9(3) . . ?
O33 Co2 O23 86.3(3) . . ?
O2 Co2 O23 118.6(3) . . ?
O43 Co2 Co4 132.4(2) . . ?
O33 Co2 Co4 43.3(2) . . ?
O2 Co2 Co4 121.7(3) . . ?
O23 Co2 Co4 43.0(2) . . ?
O21 Si2 O23 109.6(5) . . ?
O21 Si2 O22 112.2(5) . . ?
O23 Si2 O22 106.3(5) . . ?
O21 Si2 N2 110.4(5) . . ?
O23 Si2 N2 112.2(5) . . ?
O22 Si2 N2 106.2(5) . . ?
C21 N2 Si21 121.7(9) . . ?
C21 N2 Si2 113.6(10) . . ?
Si21 N2 Si2 124.6(6) . . ?
O2 P2 C202 110.2(7) . . ?
O2 P2 C201 111.5(6) . . ?
C202 P2 C201 107.4(7) . . ?
O2 P2 C203 112.2(6) . . ?
C202 P2 C203 106.3(8) . . ?
C201 P2 C203 108.9(8) . . ?
P2 O2 Co2 129.0(6) . . ?
O21 Co3 O42 130.5(3) . . ?
O21 Co3 O3 105.5(4) . . ?
O42 Co3 O3 107.9(4) . . ?
O21 Co3 O13 107.8(4) . . ?
O42 Co3 O13 87.0(3) . . ?
O3 Co3 O13 118.4(3) . . ?
O21 Co3 Co1 132.3(3) . . ?
O42 Co3 Co1 44.2(3) . . ?
O3 Co3 Co1 121.3(3) . . ?
O13 Co3 Co1 42.8(2) . . ?
O31 Si3 O32 111.9(5) . . ?
O31 Si3 O33 110.8(5) . . ?
O32 Si3 O33 106.3(4) . . ?
O31 Si3 N3 108.5(5) . . ?
O32 Si3 N3 106.4(5) . . ?
O33 Si3 N3 113.0(5) . . ?
O3 P3 C303 108.7(7) . . ?
O3 P3 C301 112.2(6) . . ?
C303 P3 C301 106.3(8) . . ?
O3 P3 C302 113.0(6) . . ?
C303 P3 C302 108.3(9) . . ?
C301 P3 C302 108.0(7) . . ?
C31 N3 Si3 116.7(8) . . ?
C31 N3 Si31 117.6(8) . . ?
Si3 N3 Si31 125.6(6) . . ?
P3 O3 Co3 128.1(5) . . ?
O12 Co4 O4 105.7(4) . . ?
O12 Co4 O23 129.3(3) . . ?
O4 Co4 O23 111.1(4) . . ?
O12 Co4 O33 108.0(3) . . ?
O4 Co4 O33 115.2(4) . . ?
O23 Co4 O33 86.7(4) . . ?
O12 Co4 Co2 131.3(2) . . ?
O4 Co4 Co2 121.5(3) . . ?
O23 Co4 Co2 44.1(2) . . ?
O33 Co4 Co2 42.6(3) . . ?
O43 Si4 O42 110.6(4) . . ?
O43 Si4 O41 113.0(5) . . ?
O42 Si4 O41 107.4(5) . . ?
O43 Si4 N4 108.7(5) . . ?
O42 Si4 N4 111.8(5) . . ?
O41 Si4 N4 105.4(5) . . ?
C41 N4 Si41 117.5(9) . . ?
C41 N4 Si4 117.0(9) . . ?
Si41 N4 Si4 125.5(6) . . ?
P4 O4 Co4 131.0(5) . . ?
O4 P4 C403 107.7(7) . . ?
O4 P4 C402 111.8(7) . . ?
C403 P4 C402 108.8(9) . . ?
O4 P4 C401 109.3(8) . . ?
C403 P4 C401 108.8(10) . . ?
C402 P4 C401 110.3(8) . . ?
O54 Co5 O53 131.4(3) . . ?
O54 Co5 O5 102.7(3) . . ?
O53 Co5 O5 112.2(3) . . ?
O54 Co5 O73 106.8(3) . . ?
O53 Co5 O73 85.5(3) . . ?
O5 Co5 O73 118.3(4) . . ?
O54 Co5 Co7 131.1(2) . . ?
O53 Co5 Co7 43.3(3) . . ?
O5 Co5 Co7 124.5(3) . . ?
O73 Co5 Co7 42.2(2) . . ?
O51 Si5 O52 112.5(4) . . ?
O51 Si5 O53 110.0(4) . . ?
O52 Si5 O53 106.5(5) . . ?
O51 Si5 N5 110.4(5) . . ?
O52 Si5 N5 104.8(5) . . ?
O53 Si5 N5 112.4(5) . . ?
O5 P5 C502 112.3(6) . . ?
O5 P5 C501 113.1(7) . . ?
C502 P5 C501 109.4(7) . . ?
O5 P5 C503 109.4(6) . . ?
C502 P5 C503 105.6(8) . . ?
C501 P5 C503 106.7(8) . . ?
C51 N5 Si51 119.9(8) . . ?
C51 N5 Si5 116.0(9) . . ?
Si51 N5 Si5 124.0(6) . . ?
P5 O5 Co5 128.3(5) . . ?
O71 Co6 O81 131.8(3) . . ?
O71 Co6 O6 104.2(4) . . ?
O81 Co6 O6 107.8(4) . . ?
O71 Co6 O62 107.0(3) . . ?
O81 Co6 O62 86.5(3) . . ?
O6 Co6 O62 120.5(3) . . ?
O71 Co6 Co8 131.8(2) . . ?
O81 Co6 Co8 43.6(2) . . ?
O6 Co6 Co8 123.3(3) . . ?
O62 Co6 Co8 42.9(2) . . ?
O61 Si6 O62 110.1(4) . . ?
O61 Si6 O63 113.3(5) . . ?
O62 Si6 O63 106.9(5) . . ?
O61 Si6 N6 110.0(5) . . ?
O62 Si6 N6 111.0(5) . . ?
O63 Si6 N6 105.5(5) . . ?
P9 O6 Co6 130.3(6) . . ?
C61 N6 Si6 116.6(9) . . ?
C61 N6 Si61 117.5(9) . . ?
Si6 N6 Si61 125.8(6) . . ?
O61 Co7 O73 131.2(3) . . ?
O61 Co7 O7 104.7(3) . . ?
O73 Co7 O7 109.0(4) . . ?
O61 Co7 O53 108.3(3) . . ?
O73 Co7 O53 86.0(3) . . ?
O7 Co7 O53 117.7(3) . . ?
O61 Co7 Co5 132.3(2) . . ?
O73 Co7 Co5 43.8(2) . . ?
O7 Co7 Co5 121.8(2) . . ?
O53 Co7 Co5 42.2(2) . . ?
O71 Si7 O72 112.0(5) . . ?
O71 Si7 O73 109.8(4) . . ?
O72 Si7 O73 107.8(5) . . ?
O71 Si7 N7 109.3(5) . . ?
O72 Si7 N7 105.7(5) . . ?
O73 Si7 N7 112.2(5) . . ?
O7 P7 C703 112.5(7) . . ?
O7 P7 C702 111.5(6) . . ?
C703 P7 C702 108.3(8) . . ?
O7 P7 C701 108.2(6) . . ?
C703 P7 C701 109.0(8) . . ?
C702 P7 C701 107.3(9) . . ?
P7 O7 Co7 128.5(5) . . ?
C71 N7 Si7 116.3(8) . . ?
C71 N7 Si71 119.1(9) . . ?
Si7 N7 Si71 124.5(6) . . ?
O51 Co8 O8 106.4(4) . . ?
O51 Co8 O62 129.3(3) . . ?
O8 Co8 O62 109.5(3) . . ?
O51 Co8 O81 108.3(3) . . ?
O8 Co8 O81 116.1(4) . . ?
O62 Co8 O81 86.5(3) . . ?
O51 Co8 Co6 131.2(3) . . ?
O8 Co8 Co6 121.4(3) . . ?
O62 Co8 Co6 43.9(2) . . ?
O81 Co8 Co6 42.6(2) . . ?
O54 Si8 O81 110.4(5) . . ?
O54 Si8 O82 112.0(5) . . ?
O81 Si8 O82 106.4(5) . . ?
O54 Si8 N8 109.2(5) . . ?
O81 Si8 N8 113.0(5) . . ?
O82 Si8 N8 105.8(5) . . ?
O8 P8 C803 111.0(7) . . ?
O8 P8 C802 108.3(7) . . ?
C803 P8 C802 108.8(9) . . ?
O8 P8 C801 113.9(6) . . ?
C803 P8 C801 107.1(8) . . ?
C802 P8 C801 107.5(9) . . ?
P8 O8 Co8 130.7(5) . . ?
C81 N8 Si8 115.7(8) . . ?
C81 N8 Si81 118.8(8) . . ?
Si8 N8 Si81 125.2(6) . . ?
O6 P9 C603 112.3(7) . . ?
O6 P9 C602 112.2(7) . . ?
C603 P9 C602 109.0(8) . . ?
O6 P9 C601 109.4(7) . . ?
C603 P9 C601 106.2(8) . . ?
C602 P9 C601 107.5(7) . . ?
N1 Si11 C19 111.2(6) . . ?
N1 Si11 C18 110.9(6) . . ?
C19 Si11 C18 108.5(6) . . ?
N1 Si11 C17 110.1(6) . . ?
C19 Si11 C17 108.1(7) . . ?
C18 Si11 C17 107.9(7) . . ?
C12 C11 C16 120.9(12) . . ?
C12 C11 N1 120.1(12) . . ?
C16 C11 N1 118.9(11) . . ?
C11 C12 C13 116.2(12) . . ?
C11 C12 C121 122.8(11) . . ?
C13 C12 C121 120.8(11) . . ?
Si1 O12 Co4 119.8(5) . . ?
C14 C13 C12 122.7(13) . . ?
Si1 O13 Co1 136.8(5) . . ?
Si1 O13 Co3 120.1(4) . . ?
Co1 O13 Co3 93.2(4) . . ?
C13 C14 C15 120.1(13) . . ?
C16 C15 C14 119.7(13) . . ?
C15 C16 C11 120.3(12) . . ?
C15 C16 C161 117.6(12) . . ?
C11 C16 C161 122.1(12) . . ?
N2 Si21 C27 112.7(6) . . ?
N2 Si21 C28 113.3(7) . . ?
C27 Si21 C28 105.6(8) . . ?
N2 Si21 C29 107.5(7) . . ?
C27 Si21 C29 109.6(8) . . ?
C28 Si21 C29 108.1(7) . . ?
C26 C21 C22 119.1(13) . . ?
C26 C21 N2 120.5(13) . . ?
C22 C21 N2 120.3(12) . . ?
Si2 O21 Co3 122.8(5) . . ?
C23 C22 C21 118.2(15) . . ?
C23 C22 C221 120.5(16) . . ?
C21 C22 C221 121.3(13) . . ?
C24 C23 C22 123.3(18) . . ?
Si2 O23 Co4 137.8(5) . . ?
Si2 O23 Co2 119.6(5) . . ?
Co4 O23 Co2 92.9(3) . . ?
C23 C24 C25 116.7(16) . . ?
C26 C25 C24 123.2(17) . . ?
C25 C26 C21 119.4(16) . . ?
C25 C26 C261 117.8(14) . . ?
C21 C26 C261 122.7(13) . . ?
N3 Si31 C37 108.6(6) . . ?
N3 Si31 C39 112.9(6) . . ?
C37 Si31 C39 108.2(6) . . ?
N3 Si31 C38 113.2(6) . . ?
C37 Si31 C38 108.4(6) . . ?
C39 Si31 C38 105.3(7) . . ?
Si3 O31 Co1 122.1(5) . . ?
C36 C31 C32 122.6(13) . . ?
C36 C31 N3 118.7(11) . . ?
C32 C31 N3 118.7(12) . . ?
C33 C32 C31 117.3(13) . . ?
C33 C32 C321 119.1(12) . . ?
C31 C32 C321 123.6(12) . . ?
Si3 O33 Co2 131.9(5) . . ?
Si3 O33 Co4 120.3(5) . . ?
Co2 O33 Co4 94.0(4) . . ?
C34 C33 C32 119.9(13) . . ?
C35 C34 C33 121.6(15) . . ?
C34 C35 C36 120.4(14) . . ?
C31 C36 C35 118.1(13) . . ?
C31 C36 C361 124.1(13) . . ?
C35 C36 C361 117.8(13) . . ?
N4 Si41 C47 111.7(6) . . ?
N4 Si41 C49 109.2(6) . . ?
C47 Si41 C49 108.2(6) . . ?
N4 Si41 C48 111.8(6) . . ?
C47 Si41 C48 107.5(6) . . ?
C49 Si41 C48 108.3(6) . . ?
C46 C41 N4 121.3(12) . . ?
C46 C41 C42 119.4(13) . . ?
N4 C41 C42 119.1(12) . . ?
Si4 O42 Co3 134.3(5) . . ?
Si4 O42 Co1 119.7(4) . . ?
Co3 O42 Co1 92.6(4) . . ?
C43 C42 C41 117.3(13) . . ?
C43 C42 C421 119.1(12) . . ?
C41 C42 C421 123.5(12) . . ?
Si4 O43 Co2 123.2(5) . . ?
C44 C43 C42 122.4(13) . . ?
C43 C44 C45 119.6(15) . . ?
C44 C45 C46 120.9(14) . . ?
C41 C46 C45 120.1(13) . . ?
C41 C46 C461 119.9(13) . . ?
C45 C46 C461 119.7(12) . . ?
N5 Si51 C57 107.8(6) . . ?
N5 Si51 C59 111.4(7) . . ?
C57 Si51 C59 108.0(7) . . ?
N5 Si51 C58 112.6(6) . . ?
C57 Si51 C58 108.3(7) . . ?
C59 Si51 C58 108.6(7) . . ?
Si5 O51 Co8 122.9(5) . . ?
C52 C51 C56 121.9(12) . . ?
C52 C51 N5 119.2(11) . . ?
C56 C51 N5 118.9(12) . . ?
C53 C52 C51 117.9(13) . . ?
C53 C52 C521 119.9(13) . . ?
C51 C52 C521 122.2(12) . . ?
Si5 O53 Co5 135.2(5) . . ?
Si5 O53 Co7 118.8(4) . . ?
Co5 O53 Co7 94.5(4) . . ?
C54 C53 C52 122.6(14) . . ?
Si8 O54 Co5 120.7(5) . . ?
C53 C54 C55 118.4(14) . . ?
C56 C55 C54 122.0(14) . . ?
C55 C56 C51 117.2(13) . . ?
C55 C56 C561 119.6(12) . . ?
C51 C56 C561 123.2(12) . . ?
N6 Si61 C68 110.7(6) . . ?
N6 Si61 C67 108.7(6) . . ?
C68 Si61 C67 110.6(7) . . ?
N6 Si61 C69 112.4(6) . . ?
C68 Si61 C69 106.8(7) . . ?
C67 Si61 C69 107.6(7) . . ?
Si6 O61 Co7 122.4(5) . . ?
C62 C61 C66 119.2(13) . . ?
C62 C61 N6 121.1(13) . . ?
C66 C61 N6 119.6(12) . . ?
Si6 O62 Co8 135.8(5) . . ?
Si6 O62 Co6 119.4(5) . . ?
Co8 O62 Co6 93.3(3) . . ?
C61 C62 C63 120.6(15) . . ?
C61 C62 C621 120.7(12) . . ?
C63 C62 C621 118.7(13) . . ?
C64 C63 C62 119.2(15) . . ?
C63 C64 C65 121.9(15) . . ?
C64 C65 C66 119.4(17) . . ?
C61 C66 C65 119.7(15) . . ?
C61 C66 C661 121.0(13) . . ?
C65 C66 C661 119.3(15) . . ?
N7 Si71 C78 108.3(6) . . ?
N7 Si71 C79 113.6(5) . . ?
C78 Si71 C79 107.1(6) . . ?
N7 Si71 C77 111.8(6) . . ?
C78 Si71 C77 109.6(6) . . ?
C79 Si71 C77 106.3(6) . . ?
Si7 O71 Co6 121.5(5) . . ?
N7 C71 C72 120.8(13) . . ?
N7 C71 C76 121.3(11) . . ?
C72 C71 C76 117.9(13) . . ?
C73 C72 C71 120.6(14) . . ?
C73 C72 C721 116.9(12) . . ?
C71 C72 C721 122.5(12) . . ?
Si7 O73 Co7 133.9(5) . . ?
Si7 O73 Co5 120.1(4) . . ?
Co7 O73 Co5 94.0(4) . . ?
C72 C73 C74 120.7(14) . . ?
C75 C74 C73 117.7(16) . . ?
C74 C75 C76 125.3(17) . . ?
C75 C76 C71 117.7(14) . . ?
C75 C76 C761 122.1(14) . . ?
C71 C76 C761 120.0(12) . . ?
N8 Si81 C88 112.3(6) . . ?
N8 Si81 C89 112.2(6) . . ?
C88 Si81 C89 107.2(7) . . ?
N8 Si81 C87 109.3(6) . . ?
C88 Si81 C87 108.4(7) . . ?
C89 Si81 C87 107.2(6) . . ?
Si8 O81 Co6 134.0(5) . . ?
Si8 O81 Co8 119.7(5) . . ?
Co6 O81 Co8 93.7(3) . . ?
C82 C81 C86 120.2(13) . . ?
C82 C81 N8 121.5(12) . . ?
C86 C81 N8 118.3(11) . . ?
C83 C82 C81 118.9(13) . . ?
C83 C82 C821 118.0(12) . . ?
C81 C82 C821 123.0(13) . . ?
C84 C83 C82 121.3(13) . . ?
C83 C84 C85 119.2(15) . . ?
C84 C85 C86 122.8(14) . . ?
C85 C86 C81 117.5(12) . . ?
C85 C86 C861 119.2(13) . . ?
C81 C86 C861 123.3(13) . . ?
C12 C121 C122 112.6(13) . . ?
C12 C121 C123 109.8(12) . . ?
C122 C121 C123 110.6(11) . . ?
C16 C161 C163 111.8(13) . . ?
C16 C161 C162 111.7(13) . . ?
C163 C161 C162 107.9(13) . . ?
C222 C221 C22 111.5(16) . . ?
C222 C221 C223 114.3(17) . . ?
C22 C221 C223 108.9(16) . . ?
C26 C261 C263 112.4(14) . . ?
C26 C261 C262 112.0(13) . . ?
C263 C261 C262 111.2(11) . . ?
C323 C321 C322 108.9(11) . . ?
C323 C321 C32 110.1(12) . . ?
C322 C321 C32 113.1(13) . . ?
C362 C361 C36 111.8(12) . . ?
C362 C361 C363 110.3(12) . . ?
C36 C361 C363 111.7(12) . . ?
C422 C421 C42 110.7(13) . . ?
C422 C421 C423 109.5(11) . . ?
C42 C421 C423 111.4(12) . . ?
C46 C461 C462 114.0(13) . . ?
C46 C461 C463 110.1(12) . . ?
C462 C461 C463 109.0(12) . . ?
C52 C521 C522 113.2(12) . . ?
C52 C521 C523 110.9(13) . . ?
C522 C521 C523 108.4(12) . . ?
C56 C561 C563 112.1(12) . . ?
C56 C561 C562 112.3(12) . . ?
C563 C561 C562 108.1(10) . . ?
C62 C621 C623 112.8(13) . . ?
C62 C621 C622 111.3(12) . . ?
C623 C621 C622 110.3(12) . . ?
C66 C661 C663 111.9(15) . . ?
C66 C661 C662 114.9(14) . . ?
C663 C661 C662 109.7(15) . . ?
C723 C721 C722 109.1(11) . . ?
C723 C721 C72 114.2(13) . . ?
C722 C721 C72 112.0(13) . . ?
C76 C761 C762 112.6(14) . . ?
C76 C761 C763 110.1(12) . . ?
C762 C761 C763 111.1(12) . . ?
C82 C821 C823 111.5(13) . . ?
C82 C821 C822 110.7(12) . . ?
C823 C821 C822 110.9(11) . . ?
C862 C861 C86 112.8(12) . . ?
C862 C861 C863 110.8(12) . . ?
C86 C861 C863 110.2(12) . . ?
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
Co1 O31 1.937(8) . ?
Co1 O1 1.959(8) . ?
Co1 O13 1.967(8) . ?
Co1 O42 2.016(9) . ?
Co1 Co3 2.890(3) . ?
Si1 O12 1.605(8) . ?
Si1 O13 1.624(9) . ?
Si1 O11 1.640(9) . ?
Si1 N1 1.739(10) . ?
N1 C11 1.442(14) . ?
N1 Si11 1.733(11) . ?
P1 O1 1.501(9) . ?
P1 C102 1.773(15) . ?
P1 C101 1.773(16) . ?
P1 C103 1.812(14) . ?
Co2 O43 1.944(8) . ?
Co2 O33 1.961(9) . ?
Co2 O2 1.969(8) . ?
Co2 O23 2.013(8) . ?
Co2 Co4 2.889(3) . ?
Si2 O21 1.600(8) . ?
Si2 O23 1.632(9) . ?
Si2 O22 1.632(9) . ?
Si2 N2 1.774(11) . ?
N2 C21 1.445(16) . ?
N2 Si21 1.710(12) . ?
P2 O2 1.511(10) . ?
P2 C202 1.777(13) . ?
P2 C201 1.776(14) . ?
P2 C203 1.783(15) . ?
Co3 O21 1.938(8) . ?
Co3 O42 1.982(8) . ?
Co3 O3 1.985(8) . ?
Co3 O13 2.011(9) . ?
Si3 O31 1.613(9) . ?
Si3 O32 1.636(9) . ?
Si3 O33 1.639(9) . ?
Si3 N3 1.736(10) . ?
P3 O3 1.485(9) . ?
P3 C303 1.804(14) . ?
P3 C301 1.792(15) . ?
P3 C302 1.810(16) . ?
N3 C31 1.484(16) . ?
N3 Si31 1.747(11) . ?
Co4 O12 1.967(8) . ?
Co4 O4 1.969(8) . ?
Co4 O23 1.973(9) . ?
Co4 O33 1.988(8) . ?
Si4 O43 1.611(8) . ?
Si4 O42 1.624(8) . ?
Si4 O41 1.622(9) . ?
Si4 N4 1.742(11) . ?
N4 C41 1.432(15) . ?
N4 Si41 1.733(11) . ?
O4 P4 1.514(10) . ?
P4 C403 1.777(15) . ?
P4 C402 1.773(15) . ?
P4 C401 1.783(17) . ?
Co5 O54 1.942(8) . ?
Co5 O53 1.957(8) . ?
Co5 O5 1.981(8) . ?
Co5 O73 2.013(8) . ?
Co5 Co7 2.903(3) . ?
Si5 O51 1.609(8) . ?
Si5 O52 1.648(9) . ?
Si5 O53 1.652(9) . ?
Si5 N5 1.758(10) . ?
P5 O5 1.498(9) . ?
P5 C502 1.762(15) . ?
P5 C501 1.784(15) . ?
P5 C503 1.810(13) . ?
N5 C51 1.454(15) . ?
N5 Si51 1.736(12) . ?
Co6 O71 1.950(9) . ?
Co6 O81 1.966(9) . ?
Co6 O6 1.985(8) . ?
Co6 O62 2.011(8) . ?
Co6 Co8 2.897(3) . ?
Si6 O61 1.615(8) . ?
Si6 O62 1.637(9) . ?
Si6 O63 1.638(9) . ?
Si6 N6 1.738(11) . ?
O6 P9 1.503(10) . ?
N6 C61 1.439(15) . ?
N6 Si61 1.757(11) . ?
Co7 O61 1.947(8) . ?
Co7 O73 1.956(8) . ?
Co7 O7 1.965(8) . ?
Co7 O53 1.997(9) . ?
Si7 O71 1.595(8) . ?
Si7 O72 1.631(9) . ?
Si7 O73 1.630(8) . ?
Si7 N7 1.736(11) . ?
P7 O7 1.512(9) . ?
P7 C703 1.769(16) . ?
P7 C702 1.775(15) . ?
P7 C701 1.825(15) . ?
N7 C71 1.417(15) . ?
N7 Si71 1.748(11) . ?
Co8 O51 1.928(8) . ?
Co8 O8 1.968(8) . ?
Co8 O62 1.974(9) . ?
Co8 O81 2.003(8) . ?
Si8 O54 1.616(9) . ?
Si8 O81 1.636(9) . ?
Si8 O82 1.640(9) . ?
Si8 N8 1.749(10) . ?
P8 O8 1.504(10) . ?
P8 C803 1.795(16) . ?
P8 C802 1.810(15) . ?
P8 C801 1.821(15) . ?
N8 C81 1.432(16) . ?
N8 Si81 1.761(11) . ?
P9 C603 1.752(15) . ?
P9 C602 1.756(14) . ?
P9 C601 1.793(13) . ?
Si11 C19 1.849(14) . ?
Si11 C18 1.874(13) . ?
Si11 C17 1.885(13) . ?
C11 C12 1.424(17) . ?
C11 C16 1.426(18) . ?
C12 C13 1.455(17) . ?
C12 C121 1.507(18) . ?
C13 C14 1.364(18) . ?
C14 C15 1.422(19) . ?
C15 C16 1.400(17) . ?
C16 C161 1.504(18) . ?
Si21 C27 1.847(17) . ?
Si21 C28 1.857(15) . ?
Si21 C29 1.891(15) . ?
C21 C26 1.384(18) . ?
C21 C22 1.42(2) . ?
C22 C23 1.38(2) . ?
C22 C221 1.57(2) . ?
C23 C24 1.37(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.37(2) . ?
C26 C261 1.50(2) . ?
Si31 C37 1.857(13) . ?
Si31 C39 1.856(13) . ?
Si31 C38 1.856(14) . ?
C31 C36 1.387(18) . ?
C31 C32 1.425(17) . ?
C32 C33 1.392(19) . ?
C32 C321 1.538(19) . ?
C33 C34 1.39(2) . ?
C34 C35 1.375(18) . ?
C35 C36 1.392(18) . ?
C36 C361 1.508(18) . ?
Si41 C47 1.840(12) . ?
Si41 C49 1.870(14) . ?
Si41 C48 1.878(13) . ?
C41 C46 1.381(17) . ?
C41 C42 1.439(17) . ?
C42 C43 1.426(18) . ?
C42 C421 1.527(18) . ?
C43 C44 1.345(19) . ?
C44 C45 1.387(19) . ?
C45 C46 1.405(17) . ?
C46 C461 1.516(18) . ?
Si51 C57 1.832(13) . ?
Si51 C59 1.850(15) . ?
Si51 C58 1.874(13) . ?
C51 C52 1.399(17) . ?
C51 C56 1.395(17) . ?
C52 C53 1.400(17) . ?
C52 C521 1.504(18) . ?
C53 C54 1.349(19) . ?
C54 C55 1.408(19) . ?
C55 C56 1.401(17) . ?
C56 C561 1.526(18) . ?
Si61 C68 1.841(15) . ?
Si61 C67 1.865(14) . ?
Si61 C69 1.895(14) . ?
C61 C62 1.387(18) . ?
C61 C66 1.39(2) . ?
C62 C63 1.387(19) . ?
C62 C621 1.52(2) . ?
C63 C64 1.36(2) . ?
C64 C65 1.37(2) . ?
C65 C66 1.391(19) . ?
C66 C661 1.55(2) . ?
Si71 C78 1.853(14) . ?
Si71 C79 1.869(12) . ?
Si71 C77 1.886(13) . ?
C71 C72 1.417(17) . ?
C71 C76 1.449(18) . ?
C72 C73 1.399(18) . ?
C72 C721 1.552(19) . ?
C73 C74 1.40(2) . ?
C74 C75 1.37(2) . ?
C75 C76 1.365(18) . ?
C76 C761 1.472(18) . ?
Si81 C88 1.852(14) . ?
Si81 C89 1.853(13) . ?
Si81 C87 1.888(13) . ?
C81 C82 1.406(16) . ?
C81 C86 1.420(18) . ?
C82 C83 1.401(19) . ?
C82 C821 1.52(2) . ?
C83 C84 1.37(2) . ?
C84 C85 1.377(18) . ?
C85 C86 1.390(19) . ?
C86 C861 1.525(18) . ?
C121 C122 1.52(2) . ?
C121 C123 1.525(18) . ?
C161 C163 1.51(2) . ?
C161 C162 1.56(2) . ?
C221 C222 1.52(2) . ?
C221 C223 1.58(3) . ?
C261 C263 1.548(19) . ?
C261 C262 1.57(2) . ?
C321 C323 1.524(17) . ?
C321 C322 1.520(18) . ?
C361 C362 1.504(18) . ?
C361 C363 1.531(19) . ?
C421 C422 1.520(19) . ?
C421 C423 1.546(19) . ?
C461 C462 1.54(2) . ?
C461 C463 1.554(19) . ?
C521 C522 1.511(19) . ?
C521 C523 1.59(2) . ?
C561 C563 1.543(19) . ?
C561 C562 1.557(17) . ?
C621 C623 1.536(18) . ?
C621 C622 1.53(2) . ?
C661 C663 1.56(2) . ?
C661 C662 1.58(2) . ?
C721 C723 1.51(2) . ?
C721 C722 1.53(2) . ?
C761 C762 1.54(2) . ?
C761 C763 1.57(2) . ?
C821 C823 1.516(19) . ?
C821 C822 1.562(18) . ?
C861 C862 1.507(19) . ?
C861 C863 1.565(19) . ?
Q1 Q4 1.52(3) . ?
