#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:22:01 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559800.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_1559800
loop_
_publ_author_name
'Liu, Na'
'Liu, Doudou'
'Liu, Bo'
'Zhang, Hao'
'Cui, Dongmei'
_publ_section_title
;
 Stereoselective polymerization of rac-lactide catalyzed by zwitterionic
 calcium complexes
;
_journal_issue                   10
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1518
_journal_page_last               1525
_journal_paper_doi               10.1039/D0PY01397H
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C47 H55 Ca N6 O3 P Si2'
_chemical_formula_weight         879.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-12-14 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                93.4190(10)
_cell_angle_beta                 100.8310(10)
_cell_angle_gamma                95.1520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2638(9)
_cell_length_b                   12.9788(10)
_cell_length_c                   17.8234(14)
_cell_measurement_temperature    184.5(2)
_cell_volume                     2541.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      184.5(2)
_diffrn_measured_fraction_theta_full 0.632
_diffrn_measured_fraction_theta_max 0.632
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8199
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2303
_reflns_number_gt                3552
_reflns_number_total             5661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py01397h2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559799--1559800.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1559800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.20712(9) 0.70193(8) 0.23219(6) 0.0320(3) Uani 1 1 d . . .
N1 N 0.1574(4) 0.8039(4) 0.1182(3) 0.0378(10) Uani 1 1 d . . .
N2 N 0.1971(4) 0.9067(3) 0.1385(3) 0.0345(10) Uani 1 1 d . . .
N3 N 0.4015(4) 0.8184(3) 0.2554(3) 0.0353(10) Uani 1 1 d . . .
N4 N 0.3784(4) 0.9172(4) 0.2360(3) 0.0377(10) Uani 1 1 d . . .
N5 N 0.1168(4) 0.8275(3) 0.3039(2) 0.0339(10) Uani 1 1 d . . .
N6 N 0.2930(4) 0.5484(4) 0.2599(3) 0.0416(11) Uani 1 1 d . . .
P1 P 0.16870(12) 0.94263(11) 0.28464(8) 0.0333(3) Uani 1 1 d . . .
Si1 Si 0.32241(16) 0.47274(13) 0.18751(11) 0.0464(4) Uani 1 1 d . . .
Si2 Si 0.32280(17) 0.52574(14) 0.35398(11) 0.0507(5) Uani 1 1 d . . .
C1 C 0.1037(5) 0.7998(5) 0.0437(3) 0.0436(13) Uani 1 1 d . . .
C2 C 0.1093(6) 0.8973(5) 0.0173(4) 0.0516(16) Uani 1 1 d . . .
H2 H 0.0790 0.9142 -0.0321 0.062 Uiso 1 1 calc R . .
C3 C 0.1679(6) 0.9645(5) 0.0776(3) 0.0462(14) Uani 1 1 d . . .
C4 C 0.0478(7) 0.6994(6) -0.0006(4) 0.0622(19) Uani 1 1 d . . .
H4A H 0.1010 0.6764 -0.0329 0.093 Uiso 1 1 calc R . .
H4B H -0.0290 0.7098 -0.0316 0.093 Uiso 1 1 calc R . .
H4C H 0.0356 0.6478 0.0344 0.093 Uiso 1 1 calc R . .
C5 C 0.1969(6) 1.0801(5) 0.0829(4) 0.0613(19) Uani 1 1 d . . .
H5A H 0.1677 1.1106 0.1255 0.092 Uiso 1 1 calc R . .
H5B H 0.1583 1.1069 0.0365 0.092 Uiso 1 1 calc R . .
H5C H 0.2833 1.0968 0.0902 0.092 Uiso 1 1 calc R . .
C6 C 0.5218(5) 0.8206(5) 0.2726(3) 0.0432(13) Uani 1 1 d . . .
C7 C 0.5770(5) 0.9182(5) 0.2643(4) 0.0495(15) Uani 1 1 d . . .
H7 H 0.6599 0.9390 0.2729 0.059 Uiso 1 1 calc R . .
C8 C 0.4842(5) 0.9780(5) 0.2407(4) 0.0440(14) Uani 1 1 d . . .
C9 C 0.5836(6) 0.7249(6) 0.2967(5) 0.0629(18) Uani 1 1 d . . .
H9A H 0.5244 0.6653 0.2883 0.094 Uiso 1 1 calc R . .
H9B H 0.6206 0.7348 0.3501 0.094 Uiso 1 1 calc R . .
H9C H 0.6448 0.7143 0.2670 0.094 Uiso 1 1 calc R . .
C10 C 0.4874(7) 1.0877(6) 0.2186(5) 0.073(2) Uani 1 1 d . . .
H10A H 0.5174 1.0920 0.1718 0.109 Uiso 1 1 calc R . .
H10B H 0.5401 1.1323 0.2585 0.109 Uiso 1 1 calc R . .
H10C H 0.4070 1.1091 0.2115 0.109 Uiso 1 1 calc R . .
C11 C 0.2567(5) 0.9421(4) 0.2151(3) 0.0358(12) Uani 1 1 d . . .
C12 C 0.0417(5) 1.0147(4) 0.2471(3) 0.0395(13) Uani 1 1 d . . .
C13 C -0.0555(6) 0.9642(5) 0.1973(4) 0.0533(16) Uani 1 1 d . . .
H13 H -0.0563 0.8937 0.1843 0.064 Uiso 1 1 calc R . .
C14 C -0.1534(6) 1.0155(7) 0.1656(5) 0.068(2) Uani 1 1 d . . .
H14 H -0.2188 0.9797 0.1315 0.082 Uiso 1 1 calc R . .
C15 C -0.1532(7) 1.1196(6) 0.1850(4) 0.066(2) Uani 1 1 d . . .
H15 H -0.2185 1.1547 0.1640 0.080 Uiso 1 1 calc R . .
C16 C -0.0571(7) 1.1709(6) 0.2348(5) 0.077(2) Uani 1 1 d . . .
H16 H -0.0562 1.2418 0.2466 0.093 Uiso 1 1 calc R . .
C17 C 0.0395(6) 1.1202(5) 0.2685(4) 0.0612(18) Uani 1 1 d . . .
H17 H 0.1023 1.1556 0.3049 0.073 Uiso 1 1 calc R . .
C18 C 0.2627(5) 1.0139(4) 0.3693(3) 0.0384(12) Uani 1 1 d . . .
C19 C 0.3180(6) 1.1130(5) 0.3671(4) 0.0517(15) Uani 1 1 d . . .
H19 H 0.3077 1.1458 0.3217 0.062 Uiso 1 1 calc R . .
C20 C 0.3902(6) 1.1633(6) 0.4349(5) 0.0606(18) Uani 1 1 d . . .
H20 H 0.4285 1.2295 0.4335 0.073 Uiso 1 1 calc R . .
C21 C 0.4051(6) 1.1186(6) 0.5011(4) 0.0582(18) Uani 1 1 d . . .
H21 H 0.4508 1.1541 0.5455 0.070 Uiso 1 1 calc R . .
C22 C 0.3513(5) 1.0178(6) 0.5028(4) 0.0528(16) Uani 1 1 d . . .
H22 H 0.3623 0.9854 0.5484 0.063 Uiso 1 1 calc R . .
C23 C 0.2823(5) 0.9666(5) 0.4376(3) 0.0408(13) Uani 1 1 d . . .
H23 H 0.2481 0.8990 0.4392 0.049 Uiso 1 1 calc R . .
C24 C 0.0321(4) 0.8112(5) 0.3520(3) 0.0385(13) Uani 1 1 d . . .
C25 C -0.0082(5) 0.7088(5) 0.3617(3) 0.0440(14) Uani 1 1 d . . .
H25 H 0.0211 0.6551 0.3360 0.053 Uiso 1 1 calc R . .
C26 C -0.0908(6) 0.6846(7) 0.4086(4) 0.060(2) Uani 1 1 d . . .
H26 H -0.1143 0.6155 0.4147 0.072 Uiso 1 1 calc R . .
C27 C -0.1367(6) 0.7602(7) 0.4450(4) 0.064(2) Uani 1 1 d . . .
H27 H -0.1938 0.7436 0.4750 0.076 Uiso 1 1 calc R . .
C28 C -0.0986(6) 0.8646(6) 0.4378(4) 0.0594(18) Uani 1 1 d . . .
H28 H -0.1288 0.9175 0.4638 0.071 Uiso 1 1 calc R . .
C29 C -0.0158(5) 0.8874(6) 0.3919(3) 0.0469(14) Uani 1 1 d . . .
H29 H 0.0090 0.9567 0.3873 0.056 Uiso 1 1 calc R . .
C30 C 0.2488(7) 0.5188(7) 0.0952(4) 0.071(2) Uani 1 1 d . . .
H30A H 0.1621 0.5075 0.0898 0.107 Uiso 1 1 calc R . .
H30B H 0.2734 0.4813 0.0537 0.107 Uiso 1 1 calc R . .
H30C H 0.2728 0.5916 0.0944 0.107 Uiso 1 1 calc R . .
C31 C 0.4862(7) 0.4707(8) 0.1833(5) 0.083(2) Uani 1 1 d . . .
H31A H 0.5259 0.5401 0.1923 0.125 Uiso 1 1 calc R . .
H31B H 0.4935 0.4421 0.1336 0.125 Uiso 1 1 calc R . .
H31C H 0.5235 0.4287 0.2218 0.125 Uiso 1 1 calc R . .
C32 C 0.2629(9) 0.3318(6) 0.1843(6) 0.084(3) Uani 1 1 d . . .
H32A H 0.3090 0.3000 0.2260 0.126 Uiso 1 1 calc R . .
H32B H 0.2704 0.2970 0.1367 0.126 Uiso 1 1 calc R . .
H32C H 0.1789 0.3265 0.1887 0.126 Uiso 1 1 calc R . .
C33 C 0.3294(7) 0.6505(6) 0.4141(4) 0.0638(18) Uani 1 1 d . . .
H33A H 0.3931 0.6987 0.4039 0.096 Uiso 1 1 calc R . .
H33B H 0.3454 0.6374 0.4673 0.096 Uiso 1 1 calc R . .
H33C H 0.2531 0.6792 0.4018 0.096 Uiso 1 1 calc R . .
C34 C 0.4740(8) 0.4682(8) 0.3851(5) 0.089(3) Uani 1 1 d . . .
H34A H 0.4670 0.3977 0.3638 0.134 Uiso 1 1 calc R . .
H34B H 0.4933 0.4699 0.4400 0.134 Uiso 1 1 calc R . .
H34C H 0.5374 0.5082 0.3671 0.134 Uiso 1 1 calc R . .
C35 C 0.2057(9) 0.4343(7) 0.3851(6) 0.095(3) Uani 1 1 d . . .
H35A H 0.1261 0.4543 0.3662 0.143 Uiso 1 1 calc R . .
H35B H 0.2202 0.4370 0.4400 0.143 Uiso 1 1 calc R . .
H35C H 0.2108 0.3650 0.3649 0.143 Uiso 1 1 calc R . .
O1 O 0.0068(3) 0.6082(3) 0.1856(3) 0.0474(10) Uani 1 1 d . . .
C36 C -0.0267(6) 0.4986(7) 0.1893(6) 0.0791(13) Uani 1 1 d . . .
H36A H 0.0108 0.4577 0.1546 0.095 Uiso 1 1 calc R . .
H36B H -0.0004 0.4784 0.2409 0.095 Uiso 1 1 calc R . .
C37 C -0.1575(6) 0.4822(6) 0.1672(6) 0.0791(13) Uani 1 1 d . . .
H37A H -0.1803 0.4342 0.1219 0.095 Uiso 1 1 calc R . .
H37B H -0.1914 0.4523 0.2082 0.095 Uiso 1 1 calc R . .
C38 C -0.2023(6) 0.5746(6) 0.1525(6) 0.0791(13) Uani 1 1 d . . .
H38A H -0.2598 0.5879 0.1853 0.095 Uiso 1 1 calc R . .
H38B H -0.2448 0.5714 0.0997 0.095 Uiso 1 1 calc R . .
C39 C -0.1025(6) 0.6596(7) 0.1664(6) 0.0791(13) Uani 1 1 d . . .
H39A H -0.1018 0.6970 0.1209 0.095 Uiso 1 1 calc R . .
H39B H -0.1105 0.7080 0.2084 0.095 Uiso 1 1 calc R . .
O2 O 0.8383(8) 0.3721(8) 0.3464(5) 0.136(3) Uiso 1 1 d . . .
C40 C 0.7270(10) 0.3088(9) 0.3242(7) 0.107(3) Uiso 1 1 d . . .
C41 C 0.7318(9) 0.2229(8) 0.3758(6) 0.094(3) Uiso 1 1 d . . .
C42 C 0.8471(9) 0.2410(8) 0.4302(6) 0.093(3) Uiso 1 1 d . . .
C43 C 0.8936(12) 0.3522(11) 0.4279(9) 0.127(4) Uiso 1 1 d . . .
O3 O 0.568(2) 0.243(2) 1.0352(16) 0.340(11) Uiso 1 1 d . . .
C44 C 0.4896(17) 0.2910(14) 0.9690(10) 0.155(5) Uiso 1 1 d . . .
C45 C 0.4011(17) 0.2133(16) 0.9365(11) 0.169(6) Uiso 1 1 d . . .
C46 C 0.4246(12) 0.1222(11) 0.9692(8) 0.114(3) Uiso 1 1 d . . .
C47 C 0.5452(13) 0.1243(12) 0.9691(9) 0.134(4) Uiso 1 1 d . . .
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ca1 N5 134.54(16) . . ?
N6 Ca1 O1 91.68(15) . . ?
N5 Ca1 O1 89.73(15) . . ?
N6 Ca1 N1 137.06(17) . . ?
N5 Ca1 N1 88.33(15) . . ?
O1 Ca1 N1 85.13(14) . . ?
N6 Ca1 N3 96.96(15) . . ?
N5 Ca1 N3 90.19(15) . . ?
O1 Ca1 N3 167.93(14) . . ?
N1 Ca1 N3 82.80(14) . . ?
C1 N1 N2 105.3(4) . . ?
C1 N1 Ca1 145.3(4) . . ?
N2 N1 Ca1 109.4(3) . . ?
C3 N2 N1 110.5(4) . . ?
C3 N2 C11 127.9(5) . . ?
N1 N2 C11 121.5(4) . . ?
C6 N3 N4 105.7(4) . . ?
C6 N3 Ca1 144.0(4) . . ?
N4 N3 Ca1 109.8(3) . . ?
C8 N4 N3 110.2(5) . . ?
C8 N4 C11 129.5(5) . . ?
N3 N4 C11 120.3(4) . . ?
C24 N5 P1 123.3(4) . . ?
C24 N5 Ca1 129.5(3) . . ?
P1 N5 Ca1 107.1(2) . . ?
Si1 N6 Si2 126.1(3) . . ?
Si1 N6 Ca1 118.5(2) . . ?
Si2 N6 Ca1 115.4(3) . . ?
N5 P1 C11 114.5(3) . . ?
N5 P1 C18 111.3(2) . . ?
C11 P1 C18 106.2(2) . . ?
N5 P1 C12 109.5(2) . . ?
C11 P1 C12 105.1(3) . . ?
C18 P1 C12 110.1(3) . . ?
N6 Si1 C30 109.1(3) . . ?
N6 Si1 C31 115.5(4) . . ?
C30 Si1 C31 106.2(4) . . ?
N6 Si1 C32 115.1(3) . . ?
C30 Si1 C32 105.6(4) . . ?
C31 Si1 C32 104.5(4) . . ?
N6 Si2 C33 109.6(3) . . ?
N6 Si2 C35 115.0(4) . . ?
C33 Si2 C35 105.6(4) . . ?
N6 Si2 C34 113.5(3) . . ?
C33 Si2 C34 107.6(4) . . ?
C35 Si2 C34 105.1(4) . . ?
N1 C1 C2 110.5(6) . . ?
N1 C1 C4 122.0(5) . . ?
C2 C1 C4 127.5(6) . . ?
C3 C2 C1 107.0(5) . . ?
N2 C3 C2 106.7(5) . . ?
N2 C3 C5 122.6(6) . . ?
C2 C3 C5 130.6(6) . . ?
N3 C6 C7 110.8(5) . . ?
N3 C6 C9 121.7(5) . . ?
C7 C6 C9 127.5(5) . . ?
C8 C7 C6 106.1(5) . . ?
N4 C8 C7 107.2(5) . . ?
N4 C8 C10 122.0(6) . . ?
C7 C8 C10 130.7(5) . . ?
N4 C11 N2 114.9(5) . . ?
N4 C11 P1 118.1(4) . . ?
N2 C11 P1 117.4(4) . . ?
C13 C12 C17 118.6(6) . . ?
C13 C12 P1 118.9(5) . . ?
C17 C12 P1 122.5(5) . . ?
C12 C13 C14 121.5(7) . . ?
C15 C14 C13 119.6(8) . . ?
C16 C15 C14 119.5(7) . . ?
C15 C16 C17 121.5(8) . . ?
C16 C17 C12 119.2(7) . . ?
C19 C18 C23 118.9(5) . . ?
C19 C18 P1 121.9(5) . . ?
C23 C18 P1 119.1(4) . . ?
C18 C19 C20 118.8(6) . . ?
C21 C20 C19 121.9(6) . . ?
C20 C21 C22 119.2(6) . . ?
C23 C22 C21 120.2(6) . . ?
C22 C23 C18 121.0(6) . . ?
C29 C24 C25 115.8(5) . . ?
C29 C24 N5 126.5(5) . . ?
C25 C24 N5 117.7(5) . . ?
C26 C25 C24 122.1(7) . . ?
C27 C26 C25 120.3(7) . . ?
C26 C27 C28 120.0(6) . . ?
C29 C28 C27 119.0(7) . . ?
C28 C29 C24 122.7(6) . . ?
C39 O1 C36 109.0(5) . . ?
C39 O1 Ca1 123.0(4) . . ?
C36 O1 Ca1 126.6(4) . . ?
C37 C36 O1 106.5(7) . . ?
C38 C37 C36 109.5(6) . . ?
C37 C38 C39 110.3(6) . . ?
O1 C39 C38 104.5(6) . . ?
C40 O2 C43 108.3(8) . . ?
O2 C40 C41 106.7(9) . . ?
C42 C41 C40 107.4(8) . . ?
C41 C42 C43 106.8(9) . . ?
C42 C43 O2 101.2(11) . . ?
C44 O3 C47 85.4(15) . . ?
C45 C44 O3 104.9(15) . . ?
C44 C45 C46 110.0(16) . . ?
C47 C46 C45 99.8(13) . . ?
C46 C47 O3 87.7(14) . . ?
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
Ca1 N6 2.331(5) . ?
Ca1 N5 2.421(5) . ?
Ca1 O1 2.438(4) . ?
Ca1 N1 2.494(4) . ?
Ca1 N3 2.498(4) . ?
N1 C1 1.347(8) . ?
N1 N2 1.372(7) . ?
N2 C3 1.363(7) . ?
N2 C11 1.433(7) . ?
N3 C6 1.329(7) . ?
N3 N4 1.382(6) . ?
N4 C8 1.356(6) . ?
N4 C11 1.423(7) . ?
N5 C24 1.408(6) . ?
N5 P1 1.635(4) . ?
N6 Si1 1.675(6) . ?
N6 Si2 1.696(5) . ?
P1 C11 1.726(6) . ?
P1 C18 1.820(6) . ?
P1 C12 1.823(6) . ?
Si1 C30 1.856(8) . ?
Si1 C31 1.863(7) . ?
Si1 C32 1.885(7) . ?
Si2 C33 1.875(8) . ?
Si2 C35 1.878(7) . ?
Si2 C34 1.921(8) . ?
C1 C2 1.376(8) . ?
C1 C4 1.504(9) . ?
C2 C3 1.366(9) . ?
C3 C5 1.500(9) . ?
C6 C7 1.389(9) . ?
C6 C9 1.522(9) . ?
C7 C8 1.374(9) . ?
C8 C10 1.499(9) . ?
C12 C13 1.361(9) . ?
C12 C17 1.403(9) . ?
C13 C14 1.386(10) . ?
C14 C15 1.375(12) . ?
C15 C16 1.358(11) . ?
C16 C17 1.380(10) . ?
C18 C19 1.384(8) . ?
C18 C23 1.385(8) . ?
C19 C20 1.411(10) . ?
C20 C21 1.334(10) . ?
C21 C22 1.395(10) . ?
C22 C23 1.368(9) . ?
C24 C29 1.390(9) . ?
C24 C25 1.397(8) . ?
C25 C26 1.391(8) . ?
C26 C27 1.337(12) . ?
C27 C28 1.405(11) . ?
C28 C29 1.376(8) . ?
O1 C39 1.447(9) . ?
O1 C36 1.447(9) . ?
C36 C37 1.445(10) . ?
C37 C38 1.363(11) . ?
C38 C39 1.478(10) . ?
O2 C40 1.412(12) . ?
O2 C43 1.517(15) . ?
C40 C41 1.485(14) . ?
C41 C42 1.459(13) . ?
C42 C43 1.495(16) . ?
O3 C44 1.54(3) . ?
O3 C47 1.85(3) . ?
C44 C45 1.37(2) . ?
C45 C46 1.37(2) . ?
C46 C47 1.356(17) . ?
