#------------------------------------------------------------------------------
#$Date: 2021-11-16 00:59:25 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129239.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_7129239
loop_
_publ_author_name
'Guthardt, Robin'
'Blanckenberg, Johannes'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 Planar-chiral 1,1’-diaminoferrocenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05287J
_journal_year                    2021
_chemical_formula_moiety         'C28 H35 Fe N2 P Pb Si2'
_chemical_formula_sum            'C28 H35 Fe N2 P Pb Si2'
_chemical_formula_weight         749.77
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                106.545(8)
_cell_angle_beta                 93.996(7)
_cell_angle_gamma                108.683(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3749(9)
_cell_length_b                   11.2394(14)
_cell_length_c                   15.5017(12)
_cell_measurement_reflns_used    27724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.61
_cell_measurement_theta_min      3.02
_cell_volume                     1615.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
 1565 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13110
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.923
_diffrn_reflns_theta_min         4.391
_exptl_absorpt_coefficient_mu    14.919
_exptl_absorpt_correction_T_max  0.5610
_exptl_absorpt_correction_T_min  0.0774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+2.4495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5671
_reflns_number_total             5933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05287j2.cif
_cod_data_source_block           sv0888
_cod_database_code               7129239
_shelx_shelxl_version_number     2014/7
_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_max   0.689
_shelx_estimated_absorpt_t_min   0.170
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pb1 Pb 0.77433(2) 0.86342(2) 0.30868(2) 0.01747(5) Uani 1 1 d . . . . .
Fe1 Fe 0.45856(4) 0.52196(4) 0.22295(3) 0.01473(10) Uani 1 1 d . . . . .
P1 P 0.61886(8) 0.74826(7) 0.42874(5) 0.01655(14) Uani 1 1 d . . . . .
Si1 Si 0.90945(8) 0.61573(8) 0.23096(6) 0.01906(16) Uani 1 1 d . . . . .
Si2 Si 0.56153(9) 0.92030(8) 0.15839(6) 0.02166(17) Uani 1 1 d . . . . .
N1 N 0.7757(3) 0.6546(2) 0.27524(18) 0.0186(5) Uani 1 1 d . . . . .
N2 N 0.5847(3) 0.8091(3) 0.20917(17) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.6560(3) 0.5586(3) 0.2828(2) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.5701(3) 0.5844(3) 0.3505(2) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.4543(3) 0.4649(3) 0.3365(2) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.3817 0.4545 0.3711 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4682(3) 0.3646(3) 0.2611(2) 0.0220(6) Uani 1 1 d . . . . .
H4 H 0.4063 0.2751 0.2369 0.026 Uiso 1 1 calc R . . . .
C5 C 0.5903(3) 0.4210(3) 0.2282(2) 0.0203(6) Uani 1 1 d . . . . .
H5 H 0.6231 0.3753 0.1782 0.024 Uiso 1 1 calc R . . . .
C6 C 0.4782(3) 0.6829(3) 0.1789(2) 0.0177(6) Uani 1 1 d . . . . .
C7 C 0.3506(3) 0.6429(3) 0.2132(2) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.3241 0.6968 0.2627 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2713(3) 0.5089(3) 0.1601(2) 0.0216(6) Uani 1 1 d . . . . .
H8 H 0.1825 0.4584 0.1676 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3482(3) 0.4634(3) 0.0939(2) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.3200 0.3775 0.0497 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4757(3) 0.5704(3) 0.1061(2) 0.0205(6) Uani 1 1 d . . . . .
H10 H 0.5471 0.5670 0.0713 0.025 Uiso 1 1 calc R . . . .
C11 C 0.7280(3) 0.7485(3) 0.5261(2) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.7513(3) 0.8436(3) 0.6123(2) 0.0227(6) Uani 1 1 d . . . . .
H12 H 0.7064 0.9066 0.6213 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8404(4) 0.8460(3) 0.6848(2) 0.0269(7) Uani 1 1 d . . . . .
H13 H 0.8567 0.9113 0.7430 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9053(3) 0.7538(4) 0.6728(2) 0.0291(8) Uani 1 1 d . . . . .
H14 H 0.9638 0.7541 0.7229 0.035 Uiso 1 1 calc R . . . .
C15 C 0.8844(3) 0.6607(4) 0.5871(2) 0.0271(7) Uani 1 1 d . . . . .
H15 H 0.9300 0.5984 0.5784 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7970(3) 0.6584(3) 0.5140(2) 0.0218(6) Uani 1 1 d . . . . .
H16 H 0.7841 0.5951 0.4554 0.026 Uiso 1 1 calc R . . . .
C17 C 0.4647(3) 0.7661(3) 0.4711(2) 0.0182(6) Uani 1 1 d . . . . .
C18 C 0.4062(3) 0.7016(3) 0.5313(2) 0.0235(6) Uani 1 1 d . . . . .
H18 H 0.4474 0.6476 0.5512 0.028 Uiso 1 1 calc R . . . .
C19 C 0.2880(4) 0.7162(3) 0.5621(2) 0.0277(7) Uani 1 1 d . . . . .
H19 H 0.2484 0.6719 0.6029 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2274(3) 0.7951(3) 0.5335(2) 0.0275(7) Uani 1 1 d . . . . .
H20 H 0.1462 0.8045 0.5545 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2851(3) 0.8602(3) 0.4743(2) 0.0246(7) Uani 1 1 d . . . . .
H21 H 0.2439 0.9146 0.4549 0.030 Uiso 1 1 calc R . . . .
C22 C 0.4041(3) 0.8459(3) 0.4431(2) 0.0217(6) Uani 1 1 d . . . . .
H22 H 0.4437 0.8909 0.4026 0.026 Uiso 1 1 calc R . . . .
C23 C 0.9778(4) 0.5318(4) 0.3012(2) 0.0288(7) Uani 1 1 d . . . . .
H23A H 1.0035 0.5885 0.3655 0.043 Uiso 1 1 calc GR . . . .
H23B H 1.0593 0.5163 0.2795 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.9065 0.4467 0.2956 0.043 Uiso 1 1 calc GR . . . .
C24 C 1.0466(4) 0.7750(4) 0.2368(3) 0.0324(8) Uani 1 1 d . . . . .
H24A H 1.0118 0.8152 0.1965 0.049 Uiso 1 1 calc GR . . . .
H24B H 1.1283 0.7572 0.2173 0.049 Uiso 1 1 calc GR . . . .
H24C H 1.0716 0.8360 0.2998 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.8661(4) 0.5065(4) 0.1088(2) 0.0367(9) Uani 1 1 d . . . . .
H25A H 0.8105 0.4156 0.1046 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.9516 0.5072 0.0854 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.8135 0.5396 0.0724 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.7287(4) 1.0612(3) 0.1799(2) 0.0288(7) Uani 1 1 d . . . . .
H26A H 0.7601 1.1053 0.2459 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.7156 1.1250 0.1515 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.7982 1.0273 0.1535 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.4985(5) 0.8363(4) 0.0326(3) 0.0470(11) Uani 1 1 d . . . . .
H27A H 0.5710 0.8103 0.0042 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.4752 0.8975 0.0057 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.4160 0.7571 0.0221 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.4350(4) 0.9936(4) 0.2075(3) 0.0424(10) Uani 1 1 d . . . . .
H28A H 0.3471 0.9223 0.2017 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.4202 1.0519 0.1744 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.4710 1.0451 0.2722 0.064 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
N1 Pb1 P1 73.51(7) . . ?
N2 Pb1 P1 91.83(7) . . ?
N2 Pb1 N1 95.32(9) . . ?
C1 Fe1 C6 103.65(12) . . ?
C1 Fe1 C8 172.47(13) . . ?
C2 Fe1 C1 41.65(12) . . ?
C2 Fe1 C3 41.34(12) . . ?
C2 Fe1 C4 68.91(12) . . ?
C2 Fe1 C5 68.99(12) . . ?
C2 Fe1 C6 109.76(12) . . ?
C2 Fe1 C7 110.63(12) . . ?
C2 Fe1 C8 139.43(12) . . ?
C2 Fe1 C9 178.62(13) . . ?
C2 Fe1 C10 137.74(13) . . ?
C3 Fe1 C1 70.12(12) . . ?
C3 Fe1 C4 40.91(12) . . ?
C3 Fe1 C5 69.05(12) . . ?
C3 Fe1 C6 143.05(12) . . ?
C3 Fe1 C7 116.65(12) . . ?
C3 Fe1 C8 115.55(13) . . ?
C3 Fe1 C9 139.98(13) . . ?
C3 Fe1 C10 174.66(13) . . ?
C4 Fe1 C1 69.34(12) . . ?
C4 Fe1 C5 40.70(12) . . ?
C4 Fe1 C6 171.18(13) . . ?
C4 Fe1 C7 147.67(13) . . ?
C4 Fe1 C8 118.17(13) . . ?
C4 Fe1 C9 112.38(13) . . ?
C5 Fe1 C1 41.10(12) . . ?
C5 Fe1 C6 130.49(12) . . ?
C5 Fe1 C7 171.50(12) . . ?
C5 Fe1 C8 144.36(13) . . ?
C5 Fe1 C9 111.60(13) . . ?
C7 Fe1 C1 133.07(12) . . ?
C7 Fe1 C6 41.15(12) . . ?
C7 Fe1 C8 40.65(12) . . ?
C8 Fe1 C6 68.82(12) . . ?
C9 Fe1 C1 138.02(12) . . ?
C9 Fe1 C6 68.88(12) . . ?
C9 Fe1 C7 68.59(12) . . ?
C9 Fe1 C8 40.63(12) . . ?
C10 Fe1 C1 106.09(12) . . ?
C10 Fe1 C4 134.66(13) . . ?
C10 Fe1 C5 105.61(12) . . ?
C10 Fe1 C6 40.69(12) . . ?
C10 Fe1 C7 68.67(12) . . ?
C10 Fe1 C8 68.59(12) . . ?
C10 Fe1 C9 41.01(12) . . ?
C2 P1 Pb1 92.70(10) . . ?
C2 P1 C11 104.25(14) . . ?
C2 P1 C17 107.39(14) . . ?
C11 P1 Pb1 112.86(10) . . ?
C17 P1 Pb1 130.80(10) . . ?
C17 P1 C11 105.08(14) . . ?
N1 Si1 C23 109.08(14) . . ?
N1 Si1 C24 107.34(14) . . ?
N1 Si1 C25 115.50(15) . . ?
C23 Si1 C24 110.10(17) . . ?
C23 Si1 C25 108.06(18) . . ?
C24 Si1 C25 106.68(18) . . ?
N2 Si2 C26 109.35(14) . . ?
N2 Si2 C27 110.25(16) . . ?
N2 Si2 C28 111.79(17) . . ?
C26 Si2 C27 110.15(19) . . ?
C28 Si2 C26 106.64(18) . . ?
C28 Si2 C27 108.6(2) . . ?
Si1 N1 Pb1 120.61(13) . . ?
C1 N1 Pb1 116.31(18) . . ?
C1 N1 Si1 122.7(2) . . ?
Si2 N2 Pb1 120.68(13) . . ?
C6 N2 Pb1 124.36(19) . . ?
C6 N2 Si2 114.89(19) . . ?
N1 C1 Fe1 125.7(2) . . ?
N1 C1 C2 124.0(3) . . ?
N1 C1 C5 129.9(3) . . ?
C2 C1 Fe1 68.35(16) . . ?
C5 C1 Fe1 69.32(17) . . ?
C5 C1 C2 106.1(3) . . ?
P1 C2 Fe1 124.28(15) . . ?
C1 C2 Fe1 70.00(16) . . ?
C1 C2 P1 118.3(2) . . ?
C3 C2 Fe1 69.64(17) . . ?
C3 C2 P1 132.7(2) . . ?
C3 C2 C1 108.9(3) . . ?
C2 C3 Fe1 69.02(17) . . ?
C4 C3 Fe1 69.94(17) . . ?
C4 C3 C2 107.3(3) . . ?
C3 C4 Fe1 69.15(17) . . ?
C5 C4 Fe1 69.66(17) . . ?
C5 C4 C3 108.6(3) . . ?
C1 C5 Fe1 69.58(17) . . ?
C4 C5 Fe1 69.65(18) . . ?
C4 C5 C1 109.1(3) . . ?
N2 C6 Fe1 128.5(2) . . ?
N2 C6 C7 127.5(3) . . ?
N2 C6 C10 125.8(3) . . ?
C7 C6 Fe1 68.77(17) . . ?
C10 C6 Fe1 68.60(17) . . ?
C10 C6 C7 106.7(3) . . ?
C6 C7 Fe1 70.08(17) . . ?
C8 C7 Fe1 69.85(18) . . ?
C8 C7 C6 108.4(3) . . ?
C7 C8 Fe1 69.51(17) . . ?
C9 C8 Fe1 69.47(18) . . ?
C9 C8 C7 108.3(3) . . ?
C8 C9 Fe1 69.89(18) . . ?
C8 C9 C10 107.7(3) . . ?
C10 C9 Fe1 69.15(17) . . ?
C6 C10 Fe1 70.71(17) . . ?
C6 C10 C9 109.0(3) . . ?
C9 C10 Fe1 69.85(17) . . ?
C12 C11 P1 121.0(2) . . ?
C16 C11 P1 119.9(2) . . ?
C16 C11 C12 119.0(3) . . ?
C13 C12 C11 120.1(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 119.6(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C11 120.4(3) . . ?
C18 C17 P1 121.4(2) . . ?
C22 C17 P1 119.3(2) . . ?
C22 C17 C18 119.3(3) . . ?
C19 C18 C17 120.2(3) . . ?
C20 C19 C18 120.3(3) . . ?
C21 C20 C19 119.9(3) . . ?
C20 C21 C22 120.0(3) . . ?
C17 C22 C21 120.2(3) . . ?
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
Pb1 P1 2.8624(8) . ?
Pb1 N1 2.260(2) . ?
Pb1 N2 2.213(2) . ?
Fe1 C1 2.051(3) . ?
Fe1 C2 2.028(3) . ?
Fe1 C3 2.037(3) . ?
Fe1 C4 2.047(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C6 2.066(3) . ?
Fe1 C7 2.048(3) . ?
Fe1 C8 2.053(3) . ?
Fe1 C9 2.047(3) . ?
Fe1 C10 2.038(3) . ?
P1 C2 1.779(3) . ?
P1 C11 1.821(3) . ?
P1 C17 1.818(3) . ?
Si1 N1 1.714(3) . ?
Si1 C23 1.867(3) . ?
Si1 C24 1.869(4) . ?
Si1 C25 1.871(4) . ?
Si2 N2 1.722(3) . ?
Si2 C26 1.867(4) . ?
Si2 C27 1.870(4) . ?
Si2 C28 1.859(4) . ?
N1 C1 1.398(4) . ?
N2 C6 1.413(4) . ?
C1 C2 1.450(4) . ?
C1 C5 1.438(4) . ?
C2 C3 1.435(4) . ?
C3 C4 1.427(4) . ?
C4 C5 1.424(4) . ?
C6 C7 1.446(4) . ?
C6 C10 1.427(4) . ?
C7 C8 1.424(4) . ?
C8 C9 1.424(4) . ?
C9 C10 1.431(4) . ?
C11 C12 1.401(4) . ?
C11 C16 1.395(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.390(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.391(4) . ?
C18 C19 1.387(5) . ?
C19 C20 1.386(5) . ?
C20 C21 1.383(5) . ?
C21 C22 1.396(5) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 228.6 49.7 ?
2 0.000 0.000 0.500 26.8 0.0 ?
