#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:34:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303762 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719649.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_7719649
loop_
_publ_author_name
'Seifert, Fabian'
'Piesik, Dirk F.-J.'
'Portwich, Flavio L.'
'Kowalke, Janine'
'Seifert, Andreas'
'Matsidik, Rukiya'
'Görls, Helmar'
'Sommer, Michael'
'Harder, Sjoerd'
'Kretschmer, Robert'
_publ_section_title
;
 Mono- and dinuclear β-oxo-δ-diiminate (BODDI) based catalysts
 for the ring-opening polymerization of L-lactide.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15780
_journal_page_last               15794
_journal_paper_doi               10.1039/d5dt01934f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C45 H77 Ca N3 O3 Si2 [+ solvent]'
_chemical_formula_sum            'C45 H77 Ca N3 O3 Si2'
_chemical_formula_weight         804.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                110.232(5)
_cell_angle_beta                 92.501(5)
_cell_angle_gamma                90.094(5)
_cell_formula_units_Z            4
_cell_length_a                   15.087(2)
_cell_length_b                   17.032(3)
_cell_length_c                   22.799(4)
_cell_measurement_reflns_used    74629
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      1.274
_cell_volume                     5490.9(16)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20718
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.274
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         20718
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1228P)²+13.8674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14429
_reflns_number_total             20718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01934f2.cif
_cod_data_source_block           FO7202_(BODDI)H(CaHMDS)
_cod_depositor_comments
'Adding full bibliography for 7719641--7719649.cif.'
_cod_original_cell_volume        5491.2(15)
_cod_database_code               7719649
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1A Ca 0.21737(6) 0.37626(5) 0.30694(4) 0.0223(2) Uani 1 1 d . . . . .
Si1A Si 0.16468(8) 0.51708(8) 0.44915(6) 0.0256(3) Uani 1 1 d . . . . .
Si2A Si 0.33607(8) 0.55288(8) 0.39794(6) 0.0261(3) Uani 1 1 d . . . . .
O1A O 0.2938(2) 0.31191(19) 0.22284(15) 0.0294(7) Uani 1 1 d . . . . .
O2A O 0.3181(3) 0.2978(2) 0.34998(17) 0.0395(9) Uani 1 1 d . . . . .
O3A O 0.1637(2) 0.4586(2) 0.24738(16) 0.0340(8) Uani 1 1 d . . . . .
N1A N 0.1215(3) 0.2535(2) 0.24945(18) 0.0256(8) Uani 1 1 d . . . . .
N2A N 0.4510(3) 0.3416(2) 0.1868(2) 0.0302(9) Uani 1 1 d . . . . .
N3A N 0.2440(2) 0.4963(2) 0.39565(17) 0.0232(8) Uani 1 1 d . . . . .
C1A C 0.0378(3) 0.2537(3) 0.2774(2) 0.0297(10) Uani 1 1 d . . . . .
C2A C -0.0375(4) 0.2877(3) 0.2569(3) 0.0369(12) Uani 1 1 d . . . . .
C3A C -0.1138(4) 0.2988(4) 0.2909(3) 0.0438(13) Uani 1 1 d . . . . .
H3A H -0.163806 0.324132 0.278499 0.053 Uiso 1 1 calc R U . . .
C4A C -0.1182(4) 0.2741(4) 0.3418(3) 0.0486(15) Uani 1 1 d . . . . .
H4A H -0.170877 0.281934 0.364384 0.058 Uiso 1 1 calc R U . . .
C5A C -0.0454(4) 0.2375(4) 0.3602(3) 0.0463(14) Uani 1 1 d . . . . .
H5A H -0.049418 0.218991 0.394782 0.056 Uiso 1 1 calc R U . . .
C6A C 0.0335(3) 0.2272(3) 0.3292(2) 0.0354(12) Uani 1 1 d . . . . .
C7A C -0.0386(4) 0.3116(4) 0.1984(3) 0.0529(16) Uani 1 1 d . . . . .
H7A H 0.021772 0.303648 0.181062 0.064 Uiso 1 1 calc R U . . .
C8A C -0.1084(7) 0.2552(5) 0.1471(3) 0.078(2) Uani 1 1 d . . . . .
H8AA H -0.106221 0.269545 0.109115 0.118 Uiso 1 1 calc R U . . .
H8AB H -0.168080 0.265089 0.163180 0.118 Uiso 1 1 calc R U . . .
H8AC H -0.093971 0.196094 0.137351 0.118 Uiso 1 1 calc R U . . .
C9A C -0.0654(5) 0.4012(4) 0.2120(4) 0.0635(19) Uani 1 1 d . . . . .
H9AA H -0.060558 0.415779 0.174307 0.095 Uiso 1 1 calc R U . . .
H9AB H -0.026289 0.438202 0.245737 0.095 Uiso 1 1 calc R U . . .
H9AC H -0.126902 0.407875 0.224948 0.095 Uiso 1 1 calc R U . . .
C10A C 0.1131(4) 0.1883(4) 0.3516(3) 0.0428(13) Uani 1 1 d . . . . .
H10A H 0.165934 0.196999 0.329391 0.051 Uiso 1 1 calc R U . . .
C11A C 0.0991(5) 0.0949(4) 0.3352(4) 0.069(2) Uani 1 1 d . . . . .
H11A H 0.153579 0.070401 0.345590 0.104 Uiso 1 1 calc R U . . .
H11B H 0.083949 0.069235 0.290282 0.104 Uiso 1 1 calc R U . . .
H11C H 0.050538 0.084760 0.358994 0.104 Uiso 1 1 calc R U . . .
C12A C 0.1337(7) 0.2287(5) 0.4210(4) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.183251 0.199975 0.433632 0.134 Uiso 1 1 calc R U . . .
H12B H 0.081336 0.224664 0.443854 0.134 Uiso 1 1 calc R U . . .
H12C H 0.149906 0.287742 0.430690 0.134 Uiso 1 1 calc R U . . .
C13A C 0.1388(3) 0.1910(3) 0.1975(2) 0.0295(11) Uani 1 1 d . . . . .
C14A C 0.2155(3) 0.1859(3) 0.1629(2) 0.0279(10) Uani 1 1 d . . . . .
H14A H 0.218617 0.137503 0.126428 0.033 Uiso 1 1 calc R U . . .
C15A C 0.2877(3) 0.2424(3) 0.1750(2) 0.0253(10) Uani 1 1 d . . . . .
C16A C 0.3583(3) 0.2228(3) 0.1323(2) 0.0285(10) Uani 1 1 d . . . . .
H16A H 0.351741 0.172814 0.096862 0.034 Uiso 1 1 calc R U . . .
C17A C 0.4344(3) 0.2697(3) 0.1380(2) 0.0328(11) Uani 1 1 d . . . . .
C18A C 0.0747(4) 0.1174(3) 0.1706(3) 0.0431(13) Uani 1 1 d . . . . .
H18A H 0.100860 0.067629 0.176164 0.065 Uiso 1 1 calc R U . . .
H18B H 0.062817 0.106843 0.125916 0.065 Uiso 1 1 calc R U . . .
H18C H 0.019101 0.130056 0.192377 0.065 Uiso 1 1 calc R U . . .
C19A C 0.5029(4) 0.2435(3) 0.0885(3) 0.0465(14) Uani 1 1 d . . . . .
H19A H 0.491454 0.185188 0.061700 0.070 Uiso 1 1 calc R U . . .
H19B H 0.562283 0.248801 0.108825 0.070 Uiso 1 1 calc R U . . .
H19C H 0.499165 0.279541 0.063086 0.070 Uiso 1 1 calc R U . . .
C20A C 0.5264(3) 0.3965(3) 0.1962(2) 0.0314(11) Uani 1 1 d . . . . .
C21A C 0.5943(3) 0.3960(3) 0.2399(3) 0.0368(12) Uani 1 1 d . . . . .
C22A C 0.6672(4) 0.4488(4) 0.2480(3) 0.0474(15) Uani 1 1 d . . . . .
H22A H 0.714596 0.448462 0.276741 0.057 Uiso 1 1 calc R U . . .
C23A C 0.6710(4) 0.5020(4) 0.2139(3) 0.0496(15) Uani 1 1 d . . . . .
H23A H 0.722070 0.536715 0.218749 0.059 Uiso 1 1 calc R U . . .
C24A C 0.6033(4) 0.5057(3) 0.1736(3) 0.0496(16) Uani 1 1 d . . . . .
H24A H 0.606698 0.544387 0.152109 0.060 Uiso 1 1 calc R U . . .
C25A C 0.5280(4) 0.4524(3) 0.1634(3) 0.0379(12) Uani 1 1 d . . . . .
C26A C 0.5882(4) 0.3383(4) 0.2785(3) 0.0438(13) Uani 1 1 d . . . . .
H26A H 0.523643 0.329241 0.282590 0.053 Uiso 1 1 calc R U . . .
C27A C 0.6289(5) 0.3761(4) 0.3446(3) 0.0598(17) Uani 1 1 d . . . . .
H27A H 0.616329 0.339317 0.368211 0.090 Uiso 1 1 calc R U . . .
H27B H 0.603392 0.431150 0.365284 0.090 Uiso 1 1 calc R U . . .
H27C H 0.693265 0.382290 0.342971 0.090 Uiso 1 1 calc R U . . .
C28A C 0.6258(5) 0.2533(4) 0.2453(3) 0.0585(18) Uani 1 1 d . . . . .
H28A H 0.616797 0.217083 0.269921 0.088 Uiso 1 1 calc R U . . .
H28B H 0.689432 0.259083 0.240386 0.088 Uiso 1 1 calc R U . . .
H28C H 0.595604 0.228460 0.203961 0.088 Uiso 1 1 calc R U . . .
C29A C 0.4497(4) 0.4618(4) 0.1228(3) 0.0486(15) Uani 1 1 d . . . . .
H29A H 0.407012 0.414498 0.116987 0.058 Uiso 1 1 calc R U . . .
C30A C 0.4029(5) 0.5429(5) 0.1552(3) 0.0667(19) Uani 1 1 d . . . . .
H30A H 0.350628 0.547142 0.129425 0.100 Uiso 1 1 calc R U . . .
H30B H 0.443434 0.590278 0.160979 0.100 Uiso 1 1 calc R U . . .
H30C H 0.384329 0.543682 0.196008 0.100 Uiso 1 1 calc R U . . .
C31A C 0.4763(7) 0.4588(5) 0.0577(3) 0.080(2) Uani 1 1 d . . . . .
H31A H 0.422864 0.460920 0.032255 0.120 Uiso 1 1 calc R U . . .
H31B H 0.507588 0.406794 0.037277 0.120 Uiso 1 1 calc R U . . .
H31C H 0.515234 0.506785 0.062075 0.120 Uiso 1 1 calc R U . . .
C32A C 0.0618(4) 0.4558(4) 0.4096(3) 0.0436(13) Uani 1 1 d . . . . .
H32A H 0.013796 0.469080 0.438932 0.065 Uiso 1 1 calc R U . . .
H32B H 0.073831 0.395774 0.396459 0.065 Uiso 1 1 calc R U . . .
H32C H 0.044181 0.470495 0.372921 0.065 Uiso 1 1 calc R U . . .
C33A C 0.1936(4) 0.4875(4) 0.5195(3) 0.0441(13) Uani 1 1 d . . . . .
H33A H 0.144939 0.502578 0.548218 0.066 Uiso 1 1 calc R U . . .
H33B H 0.247949 0.517430 0.540680 0.066 Uiso 1 1 calc R U . . .
H33C H 0.202928 0.427061 0.506244 0.066 Uiso 1 1 calc R U . . .
C34A C 0.1309(4) 0.6294(4) 0.4803(3) 0.0491(15) Uani 1 1 d . . . . .
H34A H 0.078474 0.634433 0.505120 0.074 Uiso 1 1 calc R U . . .
H34B H 0.116930 0.648892 0.445258 0.074 Uiso 1 1 calc R U . . .
H34C H 0.179712 0.663555 0.506660 0.074 Uiso 1 1 calc R U . . .
C35A C 0.4151(4) 0.5697(4) 0.4677(3) 0.0474(15) Uani 1 1 d . . . . .
H35A H 0.470328 0.595537 0.461555 0.071 Uiso 1 1 calc R U . . .
H35B H 0.427938 0.515745 0.472416 0.071 Uiso 1 1 calc R U . . .
H35C H 0.388019 0.606581 0.505516 0.071 Uiso 1 1 calc R U . . .
C36A C 0.3186(4) 0.6616(3) 0.3965(3) 0.0416(13) Uani 1 1 d . . . . .
H36A H 0.376231 0.689656 0.399621 0.062 Uiso 1 1 calc R U . . .
H36B H 0.283563 0.693319 0.431970 0.062 Uiso 1 1 calc R U . . .
H36C H 0.286878 0.658293 0.357310 0.062 Uiso 1 1 calc R U . . .
C37A C 0.3976(4) 0.4956(3) 0.3262(3) 0.0433(14) Uani 1 1 d . . . . .
H37A H 0.450462 0.528244 0.324808 0.065 Uiso 1 1 calc R U . . .
H37B H 0.358993 0.487608 0.288860 0.065 Uiso 1 1 calc R U . . .
H37C H 0.415478 0.440906 0.327590 0.065 Uiso 1 1 calc R U . . .
C38A C 0.3681(5) 0.3237(4) 0.4085(3) 0.0550(17) Uani 1 1 d . . . . .
H38A H 0.332037 0.360634 0.442076 0.066 Uiso 0.539(18) 1 calc R U P A 1
H38B H 0.422149 0.355175 0.405954 0.066 Uiso 0.539(18) 1 calc R U P A 1
H38X H 0.406116 0.372961 0.412655 0.066 Uiso 0.461(18) 1 calc R U P A 2
H38Y H 0.327569 0.339333 0.443625 0.066 Uiso 0.461(18) 1 calc R U P A 2
C39A C 0.3939(12) 0.2437(9) 0.4233(7) 0.0558(13) Uani 0.539(18) 1 d . . P A 1
H39A H 0.347016 0.224947 0.444727 0.067 Uiso 0.539(18) 1 calc R U P A 1
H39B H 0.451209 0.250441 0.447480 0.067 Uiso 0.539(18) 1 calc R U P A 1
C40A C 0.4009(13) 0.1828(9) 0.3499(7) 0.0558(13) Uani 0.539(18) 1 d . . P A 1
H40A H 0.463778 0.176507 0.338707 0.067 Uiso 0.539(18) 1 calc R U P A 1
H40B H 0.375772 0.126584 0.343785 0.067 Uiso 0.539(18) 1 calc R U P A 1
C39C C 0.4192(14) 0.2582(10) 0.4098(8) 0.0558(13) Uani 0.461(18) 1 d . . P A 2
H39C H 0.424237 0.256563 0.452788 0.067 Uiso 0.461(18) 1 calc R U P A 2
H39D H 0.479551 0.264653 0.396484 0.067 Uiso 0.461(18) 1 calc R U P A 2
C40C C 0.3739(15) 0.1748(11) 0.3638(9) 0.0558(13) Uani 0.461(18) 1 d . . P A 2
H40C H 0.319659 0.158303 0.379946 0.067 Uiso 0.461(18) 1 calc R U P A 2
H40D H 0.415117 0.127429 0.350004 0.067 Uiso 0.461(18) 1 calc R U P A 2
C41A C 0.3537(4) 0.2187(3) 0.3119(3) 0.0468(15) Uani 1 1 d . . . . .
H41A H 0.304597 0.180474 0.288478 0.056 Uiso 0.539(18) 1 calc R U P A 1
H41B H 0.393358 0.227619 0.281269 0.056 Uiso 0.539(18) 1 calc R U P A 1
H41X H 0.408497 0.226671 0.292182 0.056 Uiso 0.461(18) 1 calc R U P A 2
H41Y H 0.309742 0.185705 0.279052 0.056 Uiso 0.461(18) 1 calc R U P A 2
C42A C 0.1345(4) 0.5446(3) 0.2707(3) 0.0409(13) Uani 1 1 d . . . . .
H42A H 0.168140 0.576905 0.309913 0.049 Uiso 1 1 calc R U . . .
H42B H 0.070457 0.546885 0.278831 0.049 Uiso 1 1 calc R U . . .
C43A C 0.1520(6) 0.5785(4) 0.2206(3) 0.067(2) Uani 1 1 d . . . . .
H43A H 0.214049 0.599311 0.224107 0.080 Uiso 1 1 calc R U . . .
H43B H 0.111321 0.624627 0.221951 0.080 Uiso 1 1 calc R U . . .
C44A C 0.1349(5) 0.5031(4) 0.1607(3) 0.0588(18) Uani 1 1 d . . . . .
H44A H 0.070667 0.494132 0.149094 0.071 Uiso 1 1 calc R U . . .
H44B H 0.166362 0.509231 0.125281 0.071 Uiso 1 1 calc R U . . .
C45A C 0.1729(4) 0.4326(3) 0.1803(2) 0.0416(13) Uani 1 1 d . . . . .
H45A H 0.139609 0.379608 0.158483 0.050 Uiso 1 1 calc R U . . .
H45B H 0.236060 0.424246 0.170097 0.050 Uiso 1 1 calc R U . . .
Ca1B Ca 0.24304(6) 0.12277(6) 0.69430(5) 0.0268(2) Uani 1 1 d . . . . .
Si1B Si 0.17289(9) -0.01744(8) 0.55153(6) 0.0281(3) Uani 1 1 d . . . . .
Si2B Si 0.35057(9) -0.05342(8) 0.60290(7) 0.0293(3) Uani 1 1 d . . . . .
O1B O 0.3310(2) 0.18692(19) 0.77818(16) 0.0333(8) Uani 1 1 d . . . . .
O2B O 0.3373(3) 0.2019(2) 0.65156(18) 0.0423(9) Uani 1 1 d . . . . .
O3B O 0.1966(3) 0.0404(2) 0.75385(17) 0.0377(8) Uani 1 1 d . . . . .
N1B N 0.1540(3) 0.2448(2) 0.75275(19) 0.0292(9) Uani 1 1 d . . . . .
N2B N 0.4951(3) 0.1576(3) 0.8134(2) 0.0334(10) Uani 1 1 d . . . . .
N3B N 0.2585(3) 0.0025(2) 0.60492(18) 0.0276(9) Uani 1 1 d . . . . .
C1B C 0.0664(3) 0.2447(3) 0.7252(2) 0.0314(11) Uani 1 1 d . . . . .
C2B C -0.0074(4) 0.2122(3) 0.7478(3) 0.0359(12) Uani 1 1 d . . . . .
C3B C -0.0882(4) 0.2006(3) 0.7138(3) 0.0427(13) Uani 1 1 d . . . . .
H3B H -0.137036 0.177162 0.727367 0.051 Uiso 1 1 calc R U . . .
C4B C -0.0992(4) 0.2219(4) 0.6616(3) 0.0479(15) Uani 1 1 d . . . . .
H4B H -0.154796 0.212345 0.638866 0.058 Uiso 1 1 calc R U . . .
C5B C -0.0296(4) 0.2573(3) 0.6420(3) 0.0417(13) Uani 1 1 d . . . . .
H5B H -0.038703 0.274738 0.606935 0.050 Uiso 1 1 calc R U . . .
C6B C 0.0547(4) 0.2683(3) 0.6729(2) 0.0345(11) Uani 1 1 d . . . . .
C7B C -0.0009(4) 0.1920(3) 0.8073(3) 0.0425(13) Uani 1 1 d . . . . .
H7B H 0.061426 0.203974 0.825056 0.051 Uiso 1 1 calc R U . . .
C8B C -0.0224(4) 0.1000(4) 0.7956(3) 0.0523(16) Uani 1 1 d . . . . .
H8BA H -0.010610 0.088064 0.834254 0.078 Uiso 1 1 calc R U . . .
H8BB H 0.014748 0.064586 0.762851 0.078 Uiso 1 1 calc R U . . .
H8BC H -0.085087 0.088203 0.782116 0.078 Uiso 1 1 calc R U . . .
C9B C -0.0631(5) 0.2454(4) 0.8569(3) 0.0548(16) Uani 1 1 d . . . . .
H9BA H -0.051081 0.235425 0.896324 0.082 Uiso 1 1 calc R U . . .
H9BB H -0.124955 0.229995 0.842450 0.082 Uiso 1 1 calc R U . . .
H9BC H -0.052921 0.304781 0.863593 0.082 Uiso 1 1 calc R U . . .
C10B C 0.1312(4) 0.3059(3) 0.6494(3) 0.0413(13) Uani 1 1 d . . . . .
H10B H 0.187834 0.292905 0.668291 0.050 Uiso 1 1 calc R U . . .
C11B C 0.1364(6) 0.2713(5) 0.5789(3) 0.078(2) Uani 1 1 d . . . . .
H11D H 0.190938 0.291952 0.566969 0.117 Uiso 1 1 calc R U . . .
H11E H 0.084902 0.289508 0.559552 0.117 Uiso 1 1 calc R U . . .
H11F H 0.136695 0.210019 0.564633 0.117 Uiso 1 1 calc R U . . .
C12B C 0.1237(5) 0.4004(4) 0.6698(4) 0.069(2) Uani 1 1 d . . . . .
H12D H 0.180555 0.424843 0.665049 0.104 Uiso 1 1 calc R U . . .
H12E H 0.108222 0.422633 0.713774 0.104 Uiso 1 1 calc R U . . .
H12F H 0.077411 0.414570 0.643837 0.104 Uiso 1 1 calc R U . . .
C13B C 0.1795(3) 0.3071(3) 0.8052(2) 0.0300(11) Uani 1 1 d . . . . .
C14B C 0.2619(3) 0.3120(3) 0.8385(2) 0.0321(11) Uani 1 1 d . . . . .
H14B H 0.271034 0.360541 0.874788 0.039 Uiso 1 1 calc R U . . .
C15B C 0.3320(3) 0.2556(3) 0.8257(2) 0.0285(10) Uani 1 1 d . . . . .
C16B C 0.4104(4) 0.2762(3) 0.8680(2) 0.0318(11) Uani 1 1 d . . . . .
H16B H 0.409369 0.326634 0.903049 0.038 Uiso 1 1 calc R U . . .
C17B C 0.4853(3) 0.2296(3) 0.8618(2) 0.0321(11) Uani 1 1 d . . . . .
C18B C 0.5617(4) 0.2579(4) 0.9095(3) 0.0448(14) Uani 1 1 d . . . . .
H18D H 0.551795 0.315293 0.937425 0.067 Uiso 1 1 calc R U . . .
H18E H 0.616940 0.256200 0.888087 0.067 Uiso 1 1 calc R U . . .
H18F H 0.565933 0.220751 0.934045 0.067 Uiso 1 1 calc R U . . .
C19B C 0.1169(4) 0.3795(3) 0.8339(3) 0.0450(14) Uani 1 1 d . . . . .
H19D H 0.149882 0.432686 0.845317 0.068 Uiso 1 1 calc R U . . .
H19E H 0.092151 0.374001 0.871315 0.068 Uiso 1 1 calc R U . . .
H19F H 0.068638 0.378128 0.803326 0.068 Uiso 1 1 calc R U . . .
C20B C 0.5690(3) 0.1038(3) 0.8031(2) 0.0310(11) Uani 1 1 d . . . . .
C21B C 0.6295(3) 0.1047(3) 0.7584(2) 0.0316(11) Uani 1 1 d . . . . .
C22B C 0.7015(4) 0.0513(3) 0.7494(3) 0.0427(13) Uani 1 1 d . . . . .
H22B H 0.743692 0.051639 0.719747 0.051 Uiso 1 1 calc R U . . .
C23B C 0.7126(4) -0.0020(3) 0.7827(3) 0.0481(15) Uani 1 1 d . . . . .
H23B H 0.762843 -0.036906 0.776601 0.058 Uiso 1 1 calc R U . . .
C24B C 0.6518(5) -0.0048(3) 0.8243(3) 0.0519(16) Uani 1 1 d . . . . .
H24B H 0.659042 -0.043344 0.845820 0.062 Uiso 1 1 calc R U . . .
C25B C 0.5789(4) 0.0480(3) 0.8360(3) 0.0437(14) Uani 1 1 d . . . . .
C26B C 0.6153(4) 0.1612(3) 0.7204(3) 0.0399(13) Uani 1 1 d . . . . .
H26B H 0.549986 0.169708 0.717047 0.048 Uiso 1 1 calc R U . . .
C27B C 0.6586(5) 0.2466(4) 0.7530(3) 0.0552(17) Uani 1 1 d . . . . .
H27D H 0.645053 0.282905 0.728673 0.083 Uiso 1 1 calc R U . . .
H27E H 0.722958 0.240617 0.756619 0.083 Uiso 1 1 calc R U . . .
H27F H 0.635577 0.271435 0.794898 0.083 Uiso 1 1 calc R U . . .
C28B C 0.6469(5) 0.1237(4) 0.6539(3) 0.0614(18) Uani 1 1 d . . . . .
H28D H 0.623084 0.155882 0.628710 0.092 Uiso 1 1 calc R U . . .
H28E H 0.625973 0.065434 0.635417 0.092 Uiso 1 1 calc R U . . .
H28F H 0.711862 0.125726 0.654961 0.092 Uiso 1 1 calc R U . . .
C29B C 0.4964(14) 0.0333(12) 0.8716(8) 0.053(3) Uani 0.539(17) 1 d . . P B 1
H29B H 0.454007 0.079845 0.876063 0.063 Uiso 0.539(17) 1 calc R U P B 1
C30B C 0.4472(14) -0.0497(11) 0.8370(8) 0.063(3) Uani 0.539(17) 1 d . . P B 1
H30D H 0.395097 -0.054041 0.859967 0.094 Uiso 0.539(17) 1 calc R U P B 1
H30E H 0.486842 -0.096262 0.834159 0.094 Uiso 0.539(17) 1 calc R U P B 1
H30F H 0.428258 -0.051814 0.794828 0.094 Uiso 0.539(17) 1 calc R U P B 1
C31B C 0.5292(14) 0.0370(10) 0.9385(7) 0.063(3) Uani 0.539(17) 1 d . . P B 1
H31D H 0.477940 0.036158 0.963200 0.094 Uiso 0.539(17) 1 calc R U P B 1
H31E H 0.564043 0.088610 0.959002 0.094 Uiso 0.539(17) 1 calc R U P B 1
H31F H 0.566258 -0.011432 0.935143 0.094 Uiso 0.539(17) 1 calc R U P B 1
C29D C 0.5264(16) 0.0474(14) 0.8885(10) 0.053(3) Uani 0.461(17) 1 d . . P B 2
H29D H 0.487470 0.097427 0.899027 0.063 Uiso 0.461(17) 1 calc R U P B 2
C30D C 0.4639(16) -0.0323(13) 0.8617(9) 0.063(3) Uani 0.461(17) 1 d . . P B 2
H30G H 0.426751 -0.036318 0.894781 0.094 Uiso 0.461(17) 1 calc R U P B 2
H30H H 0.426000 -0.027762 0.827037 0.094 Uiso 0.461(17) 1 calc R U P B 2
H30I H 0.500069 -0.082442 0.846561 0.094 Uiso 0.461(17) 1 calc R U P B 2
C31D C 0.5775(16) 0.0514(12) 0.9491(8) 0.063(3) Uani 0.461(17) 1 d . . P B 2
H31G H 0.615308 0.101886 0.964011 0.094 Uiso 0.461(17) 1 calc R U P B 2
H31H H 0.535344 0.052995 0.981045 0.094 Uiso 0.461(17) 1 calc R U P B 2
H31I H 0.614410 0.001826 0.941106 0.094 Uiso 0.461(17) 1 calc R U P B 2
C32B C 0.1932(4) 0.0154(4) 0.4829(3) 0.0460(14) Uani 1 1 d . . . . .
H32D H 0.139902 0.003762 0.454941 0.069 Uiso 1 1 calc R U . . .
H32E H 0.243039 -0.015870 0.460247 0.069 Uiso 1 1 calc R U . . .
H32F H 0.207358 0.075450 0.497615 0.069 Uiso 1 1 calc R U . . .
C33B C 0.1365(4) -0.1298(3) 0.5181(3) 0.0444(14) Uani 1 1 d . . . . .
H33D H 0.079415 -0.134317 0.494830 0.067 Uiso 1 1 calc R U . . .
H33E H 0.130154 -0.151903 0.552042 0.067 Uiso 1 1 calc R U . . .
H33F H 0.180934 -0.161949 0.489743 0.067 Uiso 1 1 calc R U . . .
C34B C 0.0730(4) 0.0414(4) 0.5902(3) 0.0475(14) Uani 1 1 d . . . . .
H34D H 0.021377 0.025836 0.560650 0.071 Uiso 1 1 calc R U . . .
H34E H 0.084749 0.101714 0.602632 0.071 Uiso 1 1 calc R U . . .
H34F H 0.061098 0.027210 0.627246 0.071 Uiso 1 1 calc R U . . .
C35B C 0.3333(4) -0.1626(3) 0.6031(3) 0.0428(13) Uani 1 1 d . . . . .
H35D H 0.390789 -0.189759 0.601564 0.064 Uiso 1 1 calc R U . . .
H35E H 0.295654 -0.194720 0.566442 0.064 Uiso 1 1 calc R U . . .
H35F H 0.304407 -0.160341 0.641285 0.064 Uiso 1 1 calc R U . . .
C36B C 0.4201(4) -0.0689(4) 0.5340(3) 0.0540(17) Uani 1 1 d . . . . .
H36D H 0.476055 -0.094893 0.540094 0.081 Uiso 1 1 calc R U . . .
H36E H 0.432635 -0.014622 0.529924 0.081 Uiso 1 1 calc R U . . .
H36F H 0.388139 -0.105340 0.495995 0.081 Uiso 1 1 calc R U . . .
C37B C 0.4215(4) 0.0032(4) 0.6762(3) 0.0498(15) Uani 1 1 d . . . . .
H37D H 0.476562 -0.027320 0.675928 0.075 Uiso 1 1 calc R U . . .
H37E H 0.388898 0.006125 0.713180 0.075 Uiso 1 1 calc R U . . .
H37F H 0.435535 0.059924 0.677477 0.075 Uiso 1 1 calc R U . . .
C38B C 0.3783(5) 0.1770(4) 0.5924(3) 0.0608(19) Uani 1 1 d . . . . .
H38C H 0.410909 0.124435 0.585575 0.073 Uiso 0.452(16) 1 calc R U P C 1
H38D H 0.332550 0.167262 0.558021 0.073 Uiso 0.452(16) 1 calc R U P C 1
H38E H 0.336670 0.141873 0.558739 0.073 Uiso 0.548(16) 1 calc R U P C 2
H38F H 0.432048 0.144269 0.593642 0.073 Uiso 0.548(16) 1 calc R U P C 2
C39B C 0.4361(14) 0.2402(10) 0.5931(8) 0.0558(13) Uani 0.452(16) 1 d . . P C 1
H39E H 0.441890 0.241666 0.550397 0.067 Uiso 0.452(16) 1 calc R U P C 1
H39F H 0.495525 0.232594 0.610313 0.067 Uiso 0.452(16) 1 calc R U P C 1
C40B C 0.3913(15) 0.3260(11) 0.6383(9) 0.0558(13) Uani 0.452(16) 1 d . . P C 1
H40E H 0.335066 0.340093 0.620396 0.067 Uiso 0.452(16) 1 calc R U P C 1
H40F H 0.432599 0.374851 0.652874 0.067 Uiso 0.452(16) 1 calc R U P C 1
C39D C 0.4028(12) 0.2564(9) 0.5802(6) 0.0558(13) Uani 0.548(16) 1 d . . P C 2
H39G H 0.353123 0.276553 0.559678 0.067 Uiso 0.548(16) 1 calc R U P C 2
H39H H 0.456167 0.249466 0.555224 0.067 Uiso 0.548(16) 1 calc R U P C 2
C40D C 0.4219(12) 0.3157(9) 0.6513(7) 0.0558(13) Uani 0.548(16) 1 d . . P C 2
H40G H 0.486454 0.319419 0.661838 0.067 Uiso 0.548(16) 1 calc R U P C 2
H40H H 0.400326 0.372713 0.657399 0.067 Uiso 0.548(16) 1 calc R U P C 2
C41B C 0.3773(4) 0.2812(3) 0.6902(3) 0.0515(16) Uani 1 1 d . . . . .
H41C H 0.434549 0.273474 0.710187 0.062 Uiso 0.452(16) 1 calc R U P C 1
H41D H 0.337268 0.313670 0.722809 0.062 Uiso 0.452(16) 1 calc R U P C 1
H41E H 0.330943 0.319810 0.712401 0.062 Uiso 0.548(16) 1 calc R U P C 2
H41F H 0.419750 0.272803 0.721710 0.062 Uiso 0.548(16) 1 calc R U P C 2
C42B C 0.1676(4) -0.0467(3) 0.7304(3) 0.0432(14) Uani 1 1 d . . . . .
H42C H 0.196275 -0.077612 0.690972 0.052 Uiso 1 1 calc R U . . .
H42D H 0.102422 -0.051285 0.722527 0.052 Uiso 1 1 calc R U . . .
C43B C 0.1948(6) -0.0800(4) 0.7800(3) 0.067(2) Uani 1 1 d . . . . .
H43C H 0.256858 -0.099208 0.775784 0.080 Uiso 1 1 calc R U . . .
H43D H 0.155563 -0.127224 0.778953 0.080 Uiso 1 1 calc R U . . .
C44B C 0.1854(5) -0.0061(4) 0.8396(3) 0.0568(17) Uani 1 1 d . . . . .
H44C H 0.224147 -0.011236 0.874240 0.068 Uiso 1 1 calc R U . . .
H44D H 0.123211 0.000199 0.852401 0.068 Uiso 1 1 calc R U . . .
C45B C 0.2153(4) 0.0663(3) 0.8202(3) 0.0411(13) Uani 1 1 d . . . . .
H45C H 0.182310 0.117458 0.842231 0.049 Uiso 1 1 calc R U . . .
H45D H 0.279525 0.078027 0.830178 0.049 Uiso 1 1 calc R U . . .
H2NA H 0.413(4) 0.354(4) 0.211(3) 0.049 Uiso 1 1 d . U . . .
H2NB H 0.460(4) 0.147(4) 0.791(3) 0.049 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'
Ca Ca 0.2262 0.3064 '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'
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
O1A Ca1A N3A 133.72(13) . . ?
O1A Ca1A O3A 84.11(12) . . ?
N3A Ca1A O3A 91.30(12) . . ?
O1A Ca1A O2A 80.33(13) . . ?
N3A Ca1A O2A 90.54(12) . . ?
O3A Ca1A O2A 160.10(14) . . ?
O1A Ca1A N1A 77.39(13) . . ?
N3A Ca1A N1A 148.84(14) . . ?
O3A Ca1A N1A 94.43(12) . . ?
O2A Ca1A N1A 94.19(12) . . ?
N3A Si1A C33A 114.8(2) . . ?
N3A Si1A C34A 114.6(2) . . ?
C33A Si1A C34A 105.9(3) . . ?
N3A Si1A C32A 107.8(2) . . ?
C33A Si1A C32A 107.3(3) . . ?
C34A Si1A C32A 105.8(3) . . ?
N3A Si2A C37A 107.1(2) . . ?
N3A Si2A C36A 116.1(2) . . ?
C37A Si2A C36A 106.2(3) . . ?
N3A Si2A C35A 115.8(2) . . ?
C37A Si2A C35A 107.3(3) . . ?
C36A Si2A C35A 103.6(3) . . ?
C15A O1A Ca1A 137.4(3) . . ?
C38A O2A C41A 106.8(4) . . ?
C38A O2A Ca1A 129.7(3) . . ?
C41A O2A Ca1A 122.1(3) . . ?
C42A O3A C45A 109.3(4) . . ?
C42A O3A Ca1A 127.7(3) . . ?
C45A O3A Ca1A 122.0(3) . . ?
C13A N1A C1A 119.1(4) . . ?
C13A N1A Ca1A 127.6(3) . . ?
C1A N1A Ca1A 113.4(3) . . ?
C17A N2A C20A 126.6(4) . . ?
C17A N2A H2NA 114(5) . . ?
C20A N2A H2NA 120(5) . . ?
Si2A N3A Si1A 127.7(2) . . ?
Si2A N3A Ca1A 117.1(2) . . ?
Si1A N3A Ca1A 115.12(18) . . ?
C6A C1A C2A 120.0(5) . . ?
C6A C1A N1A 119.5(4) . . ?
C2A C1A N1A 120.2(4) . . ?
C3A C2A C1A 118.8(5) . . ?
C3A C2A C7A 118.9(5) . . ?
C1A C2A C7A 122.2(5) . . ?
C4A C3A C2A 121.4(5) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C3A C4A C5A 119.5(5) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C4A C5A C6A 121.7(5) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A C1A 118.5(5) . . ?
C5A C6A C10A 120.2(5) . . ?
C1A C6A C10A 121.3(5) . . ?
C9A C7A C2A 111.7(6) . . ?
C9A C7A C8A 106.7(5) . . ?
C2A C7A C8A 110.5(5) . . ?
C9A C7A H7A 109.3 . . ?
C2A C7A H7A 109.3 . . ?
C8A C7A H7A 109.3 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C12A C10A C11A 109.8(6) . . ?
C12A C10A C6A 112.3(5) . . ?
C11A C10A C6A 111.0(5) . . ?
C12A C10A H10A 107.8 . . ?
C11A C10A H10A 107.8 . . ?
C6A C10A H10A 107.8 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1A C13A C14A 125.0(4) . . ?
N1A C13A C18A 120.6(5) . . ?
C14A C13A C18A 114.4(4) . . ?
C15A C14A C13A 129.0(4) . . ?
C15A C14A H14A 115.5 . . ?
C13A C14A H14A 115.5 . . ?
O1A C15A C14A 123.4(4) . . ?
O1A C15A C16A 118.3(4) . . ?
C14A C15A C16A 118.3(4) . . ?
C17A C16A C15A 125.8(4) . . ?
C17A C16A H16A 117.1 . . ?
C15A C16A H16A 117.1 . . ?
N2A C17A C16A 122.1(4) . . ?
N2A C17A C19A 117.1(5) . . ?
C16A C17A C19A 120.8(5) . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C25A C20A C21A 121.6(5) . . ?
C25A C20A N2A 118.8(5) . . ?
C21A C20A N2A 119.5(4) . . ?
C22A C21A C20A 118.8(5) . . ?
C22A C21A C26A 120.4(5) . . ?
C20A C21A C26A 120.8(4) . . ?
C21A C22A C23A 119.8(6) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 121.6(5) . . ?
C24A C23A H23A 119.2 . . ?
C22A C23A H23A 119.2 . . ?
C23A C24A C25A 120.5(5) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 . . ?
C20A C25A C24A 117.4(5) . . ?
C20A C25A C29A 122.2(5) . . ?
C24A C25A C29A 120.2(5) . . ?
C28A C26A C27A 110.9(5) . . ?
C28A C26A C21A 112.0(5) . . ?
C27A C26A C21A 113.7(5) . . ?
C28A C26A H26A 106.6 . . ?
C27A C26A H26A 106.6 . . ?
C21A C26A H26A 106.6 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A C29A C25A 110.1(5) . . ?
C30A C29A C31A 109.8(5) . . ?
C25A C29A C31A 112.7(6) . . ?
C30A C29A H29A 108.0 . . ?
C25A C29A H29A 108.0 . . ?
C31A C29A H29A 108.0 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
Si1A C32A H32A 109.5 . . ?
Si1A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
Si1A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Si1A C33A H33A 109.5 . . ?
Si1A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
Si1A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
Si1A C34A H34A 109.5 . . ?
Si1A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
Si1A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
Si2A C35A H35A 109.5 . . ?
Si2A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
Si2A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
Si2A C36A H36A 109.5 . . ?
Si2A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
Si2A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
Si2A C37A H37A 109.5 . . ?
Si2A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
Si2A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C39C C38A O2A 107.6(8) . . ?
O2A C38A C39A 107.9(7) . . ?
O2A C38A H38A 110.1 . . ?
C39A C38A H38A 110.1 . . ?
O2A C38A H38B 110.1 . . ?
C39A C38A H38B 110.1 . . ?
H38A C38A H38B 108.4 . . ?
C39C C38A H38X 110.2 . . ?
O2A C38A H38X 110.2 . . ?
C39C C38A H38Y 110.2 . . ?
O2A C38A H38Y 110.2 . . ?
H38X C38A H38Y 108.5 . . ?
C38A C39A C40A 95.7(11) . . ?
C38A C39A H39A 112.6 . . ?
C40A C39A H39A 112.6 . . ?
C38A C39A H39B 112.6 . . ?
C40A C39A H39B 112.6 . . ?
H39A C39A H39B 110.1 . . ?
C41A C40A C39A 108.6(12) . . ?
C41A C40A H40A 110.0 . . ?
C39A C40A H40A 110.0 . . ?
C41A C40A H40B 110.0 . . ?
C39A C40A H40B 110.0 . . ?
H40A C40A H40B 108.3 . . ?
C38A C39C C40C 108.3(16) . . ?
C38A C39C H39C 110.0 . . ?
C40C C39C H39C 110.0 . . ?
C38A C39C H39D 110.0 . . ?
C40C C39C H39D 110.0 . . ?
H39C C39C H39D 108.4 . . ?
C39C C40C C41A 90.6(13) . . ?
C39C C40C H40C 113.5 . . ?
C41A C40C H40C 113.5 . . ?
C39C C40C H40D 113.5 . . ?
C41A C40C H40D 113.5 . . ?
H40C C40C H40D 110.8 . . ?
C40A C41A O2A 109.8(8) . . ?
O2A C41A C40C 101.2(8) . . ?
C40A C41A H41A 109.7 . . ?
O2A C41A H41A 109.7 . . ?
C40A C41A H41B 109.7 . . ?
O2A C41A H41B 109.7 . . ?
H41A C41A H41B 108.2 . . ?
O2A C41A H41X 111.5 . . ?
C40C C41A H41X 111.5 . . ?
O2A C41A H41Y 111.5 . . ?
C40C C41A H41Y 111.5 . . ?
H41X C41A H41Y 109.3 . . ?
O3A C42A C43A 105.3(5) . . ?
O3A C42A H42A 110.7 . . ?
C43A C42A H42A 110.7 . . ?
O3A C42A H42B 110.7 . . ?
C43A C42A H42B 110.7 . . ?
H42A C42A H42B 108.8 . . ?
C42A C43A C44A 103.2(5) . . ?
C42A C43A H43A 111.1 . . ?
C44A C43A H43A 111.1 . . ?
C42A C43A H43B 111.1 . . ?
C44A C43A H43B 111.1 . . ?
H43A C43A H43B 109.1 . . ?
C45A C44A C43A 101.3(5) . . ?
C45A C44A H44A 111.5 . . ?
C43A C44A H44A 111.5 . . ?
C45A C44A H44B 111.5 . . ?
C43A C44A H44B 111.5 . . ?
H44A C44A H44B 109.3 . . ?
O3A C45A C44A 105.8(4) . . ?
O3A C45A H45A 110.6 . . ?
C44A C45A H45A 110.6 . . ?
O3A C45A H45B 110.6 . . ?
C44A C45A H45B 110.6 . . ?
H45A C45A H45B 108.7 . . ?
O1B Ca1B N3B 133.37(14) . . ?
O1B Ca1B O3B 84.23(13) . . ?
N3B Ca1B O3B 91.64(13) . . ?
O1B Ca1B O2B 80.28(13) . . ?
N3B Ca1B O2B 90.44(13) . . ?
O3B Ca1B O2B 160.50(15) . . ?
O1B Ca1B N1B 77.53(13) . . ?
N3B Ca1B N1B 149.07(14) . . ?
O3B Ca1B N1B 93.65(13) . . ?
O2B Ca1B N1B 94.49(13) . . ?
N3B Si1B C33B 114.7(2) . . ?
N3B Si1B C32B 114.3(2) . . ?
C33B Si1B C32B 105.9(3) . . ?
N3B Si1B C34B 108.9(2) . . ?
C33B Si1B C34B 105.6(3) . . ?
C32B Si1B C34B 106.8(3) . . ?
N3B Si2B C36B 115.7(3) . . ?
N3B Si2B C35B 116.0(2) . . ?
C36B Si2B C35B 103.4(3) . . ?
N3B Si2B C37B 107.5(2) . . ?
C36B Si2B C37B 107.8(3) . . ?
C35B Si2B C37B 105.8(3) . . ?
C15B O1B Ca1B 137.7(3) . . ?
C38B O2B C41B 107.3(4) . . ?
C38B O2B Ca1B 129.9(3) . . ?
C41B O2B Ca1B 121.7(3) . . ?
C45B O3B C42B 109.4(4) . . ?
C45B O3B Ca1B 121.6(3) . . ?
C42B O3B Ca1B 127.4(3) . . ?
C13B N1B C1B 119.6(4) . . ?
C13B N1B Ca1B 126.7(3) . . ?
C1B N1B Ca1B 113.6(3) . . ?
C17B N2B C20B 127.0(5) . . ?
C17B N2B H2NB 115(6) . . ?
C20B N2B H2NB 118(6) . . ?
Si2B N3B Si1B 128.2(2) . . ?
Si2B N3B Ca1B 117.0(2) . . ?
Si1B N3B Ca1B 114.8(2) . . ?
C6B C1B C2B 120.0(5) . . ?
C6B C1B N1B 119.9(4) . . ?
C2B C1B N1B 119.9(4) . . ?
C3B C2B C1B 118.2(5) . . ?
C3B C2B C7B 119.3(5) . . ?
C1B C2B C7B 122.6(5) . . ?
C4B C3B C2B 121.9(5) . . ?
C4B C3B H3B 119.1 . . ?
C2B C3B H3B 119.1 . . ?
C3B C4B C5B 119.8(5) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B C6B 121.4(5) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C1B C6B C5B 118.6(5) . . ?
C1B C6B C10B 120.9(5) . . ?
C5B C6B C10B 120.4(5) . . ?
C2B C7B C8B 112.1(5) . . ?
C2B C7B C9B 112.5(5) . . ?
C8B C7B C9B 107.9(5) . . ?
C2B C7B H7B 108.1 . . ?
C8B C7B H7B 108.1 . . ?
C9B C7B H7B 108.1 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C11B C10B C12B 108.5(5) . . ?
C11B C10B C6B 113.1(5) . . ?
C12B C10B C6B 110.6(5) . . ?
C11B C10B H10B 108.2 . . ?
C12B C10B H10B 108.2 . . ?
C6B C10B H10B 108.2 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1B C13B C14B 125.0(4) . . ?
N1B C13B C19B 119.8(5) . . ?
C14B C13B C19B 115.2(4) . . ?
C15B C14B C13B 129.3(5) . . ?
C15B C14B H14B 115.4 . . ?
C13B C14B H14B 115.4 . . ?
O1B C15B C14B 123.5(5) . . ?
O1B C15B C16B 118.5(4) . . ?
C14B C15B C16B 118.0(4) . . ?
C17B C16B C15B 125.8(5) . . ?
C17B C16B H16B 117.1 . . ?
C15B C16B H16B 117.1 . . ?
N2B C17B C16B 122.5(5) . . ?
N2B C17B C18B 117.1(5) . . ?
C16B C17B C18B 120.4(5) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C13B C19B H19D 109.5 . . ?
C13B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C13B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C25B 120.6(5) . . ?
C21B C20B N2B 119.5(4) . . ?
C25B C20B N2B 119.8(5) . . ?
C22B C21B C20B 118.2(5) . . ?
C22B C21B C26B 121.4(5) . . ?
C20B C21B C26B 120.3(4) . . ?
C23B C22B C21B 121.2(6) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C24B C23B C22B 120.3(5) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C23B C24B C25B 121.2(5) . . ?
C23B C24B H24B 119.4 . . ?
C25B C24B H24B 119.4 . . ?
C24B C25B C20B 118.4(5) . . ?
C24B C25B C29D 115.4(11) . . ?
C20B C25B C29D 125.6(11) . . ?
C24B C25B C29B 122.5(9) . . ?
C20B C25B C29B 117.5(9) . . ?
C21B C26B C27B 111.3(5) . . ?
C21B C26B C28B 113.3(5) . . ?
C27B C26B C28B 110.0(5) . . ?
C21B C26B H26B 107.3 . . ?
C27B C26B H26B 107.3 . . ?
C28B C26B H26B 107.3 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C25B C29B C31B 108.5(12) . . ?
C25B C29B C30B 113.0(13) . . ?
C31B C29B C30B 110.3(12) . . ?
C25B C29B H29B 108.3 . . ?
C31B C29B H29B 108.3 . . ?
C30B C29B H29B 108.3 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30D C29D C25B 105.4(14) . . ?
C30D C29D C31D 112.5(14) . . ?
C25B C29D C31D 117.2(17) . . ?
C30D C29D H29D 107.1 . . ?
C25B C29D H29D 107.1 . . ?
C31D C29D H29D 107.1 . . ?
C29D C30D H30G 109.5 . . ?
C29D C30D H30H 109.5 . . ?
H30G C30D H30H 109.5 . . ?
C29D C30D H30I 109.5 . . ?
H30G C30D H30I 109.5 . . ?
H30H C30D H30I 109.5 . . ?
C29D C31D H31G 109.5 . . ?
C29D C31D H31H 109.5 . . ?
H31G C31D H31H 109.5 . . ?
C29D C31D H31I 109.5 . . ?
H31G C31D H31I 109.5 . . ?
H31H C31D H31I 109.5 . . ?
Si1B C32B H32D 109.5 . . ?
Si1B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
Si1B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Si1B C33B H33D 109.5 . . ?
Si1B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
Si1B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Si1B C34B H34D 109.5 . . ?
Si1B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
Si1B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
Si2B C35B H35D 109.5 . . ?
Si2B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
Si2B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Si2B C36B H36D 109.5 . . ?
Si2B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
Si2B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si2B C37B H37D 109.5 . . ?
Si2B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
Si2B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C39B C38B O2B 108.1(8) . . ?
O2B C38B C39D 107.3(7) . . ?
C39B C38B H38C 110.1 . . ?
O2B C38B H38C 110.1 . . ?
C39B C38B H38D 110.1 . . ?
O2B C38B H38D 110.1 . . ?
H38C C38B H38D 108.4 . . ?
O2B C38B H38E 110.3 . . ?
C39D C38B H38E 110.3 . . ?
O2B C38B H38F 110.3 . . ?
C39D C38B H38F 110.3 . . ?
H38E C38B H38F 108.5 . . ?
C38B C39B C40B 104.6(16) . . ?
C38B C39B H39E 110.8 . . ?
C40B C39B H39E 110.8 . . ?
C38B C39B H39F 110.8 . . ?
C40B C39B H39F 110.8 . . ?
H39E C39B H39F 108.9 . . ?
C39B C40B C41B 89.2(12) . . ?
C39B C40B H40E 113.8 . . ?
C41B C40B H40E 113.8 . . ?
C39B C40B H40F 113.8 . . ?
C41B C40B H40F 113.8 . . ?
H40E C40B H40F 111.0 . . ?
C38B C39D C40D 98.0(11) . . ?
C38B C39D H39G 112.2 . . ?
C40D C39D H39G 112.2 . . ?
C38B C39D H39H 112.2 . . ?
C40D C39D H39H 112.2 . . ?
H39G C39D H39H 109.8 . . ?
C41B C40D C39D 108.3(11) . . ?
C41B C40D H40G 110.0 . . ?
C39D C40D H40G 110.0 . . ?
C41B C40D H40H 110.0 . . ?
C39D C40D H40H 110.0 . . ?
H40G C40D H40H 108.4 . . ?
C40D C41B O2B 108.5(7) . . ?
O2B C41B C40B 101.2(8) . . ?
O2B C41B H41C 111.5 . . ?
C40B C41B H41C 111.5 . . ?
O2B C41B H41D 111.5 . . ?
C40B C41B H41D 111.5 . . ?
H41C C41B H41D 109.3 . . ?
C40D C41B H41E 110.0 . . ?
O2B C41B H41E 110.0 . . ?
C40D C41B H41F 110.0 . . ?
O2B C41B H41F 110.0 . . ?
H41E C41B H41F 108.4 . . ?
O3B C42B C43B 105.3(5) . . ?
O3B C42B H42C 110.7 . . ?
C43B C42B H42C 110.7 . . ?
O3B C42B H42D 110.7 . . ?
C43B C42B H42D 110.7 . . ?
H42C C42B H42D 108.8 . . ?
C42B C43B C44B 103.5(5) . . ?
C42B C43B H43C 111.1 . . ?
C44B C43B H43C 111.1 . . ?
C42B C43B H43D 111.1 . . ?
C44B C43B H43D 111.1 . . ?
H43C C43B H43D 109.0 . . ?
C43B C44B C45B 101.8(5) . . ?
C43B C44B H44C 111.4 . . ?
C45B C44B H44C 111.4 . . ?
C43B C44B H44D 111.4 . . ?
C45B C44B H44D 111.4 . . ?
H44C C44B H44D 109.3 . . ?
O3B C45B C44B 106.0(5) . . ?
O3B C45B H45C 110.5 . . ?
C44B C45B H45C 110.5 . . ?
O3B C45B H45D 110.5 . . ?
C44B C45B H45D 110.5 . . ?
H45C C45B H45D 108.7 . . ?
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
Ca1A O1A 2.225(3) . ?
Ca1A N3A 2.345(4) . ?
Ca1A O3A 2.386(3) . ?
Ca1A O2A 2.417(3) . ?
Ca1A N1A 2.472(4) . ?
Si1A N3A 1.695(4) . ?
Si1A C33A 1.874(5) . ?
Si1A C34A 1.876(6) . ?
Si1A C32A 1.879(5) . ?
Si2A N3A 1.678(4) . ?
Si2A C37A 1.876(5) . ?
Si2A C36A 1.881(5) . ?
Si2A C35A 1.885(5) . ?
O1A C15A 1.302(5) . ?
O2A C38A 1.432(6) . ?
O2A C41A 1.446(6) . ?
O3A C42A 1.452(6) . ?
O3A C45A 1.452(6) . ?
N1A C13A 1.327(6) . ?
N1A C1A 1.438(6) . ?
N2A C17A 1.353(6) . ?
N2A C20A 1.432(6) . ?
N2A H2NA 0.79(6) . ?
C1A C6A 1.407(7) . ?
C1A C2A 1.410(7) . ?
C2A C3A 1.391(8) . ?
C2A C7A 1.522(8) . ?
C3A C4A 1.370(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.381(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.391(8) . ?
C5A H5A 0.9500 . ?
C6A C10A 1.525(8) . ?
C7A C9A 1.508(9) . ?
C7A C8A 1.584(10) . ?
C7A H7A 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C12A 1.509(9) . ?
C10A C11A 1.514(9) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.414(7) . ?
C13A C18A 1.516(7) . ?
C14A C15A 1.407(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.436(7) . ?
C16A C17A 1.374(7) . ?
C16A H16A 0.9500 . ?
C17A C19A 1.513(7) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C25A 1.400(7) . ?
C20A C21A 1.401(8) . ?
C21A C22A 1.385(7) . ?
C21A C26A 1.533(8) . ?
C22A C23A 1.386(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.359(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.413(8) . ?
C24A H24A 0.9500 . ?
C25A C29A 1.512(9) . ?
C26A C28A 1.507(8) . ?
C26A C27A 1.520(9) . ?
C26A H26A 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.515(9) . ?
C29A C31A 1.537(9) . ?
C29A H29A 1.0000 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A C39C 1.366(18) . ?
C38A C39A 1.558(15) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A H38X 0.9900 . ?
C38A H38Y 0.9900 . ?
C39A C40A 1.64(2) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.395(17) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C39C C40C 1.58(3) . ?
C39C H39C 0.9900 . ?
C39C H39D 0.9900 . ?
C40C C41A 1.623(19) . ?
C40C H40C 0.9900 . ?
C40C H40D 0.9900 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A H41X 0.9900 . ?
C41A H41Y 0.9900 . ?
C42A C43A 1.480(8) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.529(9) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.523(8) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
Ca1B O1B 2.223(4) . ?
Ca1B N3B 2.358(4) . ?
Ca1B O3B 2.387(3) . ?
Ca1B O2B 2.411(3) . ?
Ca1B N1B 2.481(4) . ?
Si1B N3B 1.685(4) . ?
Si1B C33B 1.869(5) . ?
Si1B C32B 1.871(6) . ?
Si1B C34B 1.887(6) . ?
Si2B N3B 1.679(4) . ?
Si2B C36B 1.869(6) . ?
Si2B C35B 1.879(5) . ?
Si2B C37B 1.896(6) . ?
O1B C15B 1.290(6) . ?
O2B C38B 1.436(7) . ?
O2B C41B 1.446(6) . ?
O3B C45B 1.436(6) . ?
O3B C42B 1.451(6) . ?
N1B C13B 1.335(6) . ?
N1B C1B 1.438(7) . ?
N2B C17B 1.350(7) . ?
N2B C20B 1.420(7) . ?
N2B H2NB 0.70(6) . ?
C1B C6B 1.390(7) . ?
C1B C2B 1.434(7) . ?
C2B C3B 1.392(8) . ?
C2B C7B 1.509(8) . ?
C3B C4B 1.362(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.375(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.406(8) . ?
C5B H5B 0.9500 . ?
C6B C10B 1.522(8) . ?
C7B C8B 1.529(8) . ?
C7B C9B 1.540(8) . ?
C7B H7B 1.0000 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C11B 1.513(9) . ?
C10B C12B 1.518(8) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.416(7) . ?
C13B C19B 1.530(7) . ?
C14B C15B 1.401(7) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.454(7) . ?
C16B C17B 1.367(7) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.506(8) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.403(7) . ?
C20B C25B 1.403(7) . ?
C21B C22B 1.394(7) . ?
C21B C26B 1.511(7) . ?
C22B C23B 1.375(8) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.360(9) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.397(8) . ?
C24B H24B 0.9500 . ?
C25B C29D 1.47(2) . ?
C25B C29B 1.58(2) . ?
C26B C27B 1.517(8) . ?
C26B C28B 1.524(8) . ?
C26B H26B 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C31B 1.56(2) . ?
C29B C30B 1.530(19) . ?
C29B H29B 1.0000 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C29D C30D 1.57(2) . ?
C29D C31D 1.53(2) . ?
C29D H29D 1.0000 . ?
C30D H30G 0.9800 . ?
C30D H30H 0.9800 . ?
C30D H30I 0.9800 . ?
C31D H31G 0.9800 . ?
C31D H31H 0.9800 . ?
C31D H31I 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B C39B 1.380(18) . ?
C38B C39D 1.520(14) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B H38E 0.9900 . ?
C38B H38F 0.9900 . ?
C39B C40B 1.64(3) . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C40B C41B 1.635(19) . ?
C40B H40E 0.9900 . ?
C40B H40F 0.9900 . ?
C39D C40D 1.60(2) . ?
C39D H39G 0.9900 . ?
C39D H39H 0.9900 . ?
C40D C41B 1.412(16) . ?
C40D H40G 0.9900 . ?
C40D H40H 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B H41E 0.9900 . ?
C41B H41F 0.9900 . ?
C42B C43B 1.475(9) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.511(9) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.521(8) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
