#------------------------------------------------------------------------------
#$Date: 2020-12-09 04:09:50 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559723.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_1559723
loop_
_publ_author_name
'Kaufmann, Sebastian'
'Krätschmer, Frederic'
'Köppe, Ralf'
'Schon, Thorben'
'Schoo, Christoph'
'Roesky, Peter W.'
_publ_section_title
;
 A cyclopentadienyl functionalized silylene -- a flexible ligand for Si-
 and C-coordination
;
_journal_issue                   46
_journal_name_full               'Chemical Science'
_journal_page_first              12446
_journal_page_last               12452
_journal_paper_doi               10.1039/D0SC04174B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C34 H51 Ca I N2 Si'
_chemical_formula_sum            'C34 H51 Ca I N2 Si'
_chemical_formula_weight         682.84
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.459(5)
_cell_angle_beta                 107.476(5)
_cell_angle_gamma                100.998(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2454(7)
_cell_length_b                   12.6409(9)
_cell_length_c                   15.4096(9)
_cell_measurement_reflns_used    10809
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      1.75
_cell_volume                     1753.3(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_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      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13758
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.081
_diffrn_reflns_theta_min         1.858
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.6970
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0328
_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)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5130
_reflns_number_total             6876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04174b2.cif
_cod_data_source_block           skpfkb15
_cod_database_code               1559723
_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.
;
_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:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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
I1 I 0.70083(2) 0.68596(2) 0.45804(2) 0.03460(7) Uani 1 1 d . . . . .
Ca1 Ca 0.53015(6) 0.75066(5) 0.28815(4) 0.02267(13) Uani 1 1 d . . . . .
Si1 Si 0.29199(8) 0.50915(6) 0.33525(5) 0.01832(16) Uani 1 1 d . . . . .
N1 N 0.1183(2) 0.41160(18) 0.30248(14) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.2849(2) 0.37226(17) 0.25515(14) 0.0199(5) Uani 1 1 d . . . . .
C1 C 0.2966(3) 0.6321(2) 0.29765(17) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.2431(3) 0.6350(2) 0.20140(17) 0.0228(6) Uani 1 1 d . . . . .
C3 C 0.2416(3) 0.7465(2) 0.20839(19) 0.0280(6) Uani 1 1 d . . . . .
C4 C 0.2935(3) 0.8156(2) 0.30837(19) 0.0260(6) Uani 1 1 d . . . . .
C5 C 0.3253(3) 0.7461(2) 0.36314(17) 0.0211(6) Uani 1 1 d . . . . .
C6 C 0.1874(4) 0.5337(3) 0.10813(18) 0.0396(8) Uani 1 1 d . . . . .
H6A H 0.208179 0.558274 0.058638 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.085784 0.502545 0.088335 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.232950 0.475920 0.118107 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.1765(4) 0.7859(3) 0.1259(2) 0.0459(9) Uani 1 1 d . . . . .
H7A H 0.228715 0.864141 0.140436 0.069 Uiso 1 1 calc GR . . . .
H7B H 0.078430 0.780790 0.117175 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.180971 0.738090 0.067587 0.069 Uiso 1 1 calc GR . . . .
C8 C 0.2998(3) 0.9402(2) 0.3472(2) 0.0404(8) Uani 1 1 d . . . . .
H8A H 0.384577 0.979851 0.404374 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.216841 0.945274 0.362958 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.301830 0.974572 0.298905 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.3702(3) 0.7827(2) 0.47218(18) 0.0317(7) Uani 1 1 d . . . . .
H9A H 0.436335 0.743478 0.496785 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.287402 0.763658 0.488381 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.415470 0.864079 0.500573 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.7766(3) 0.8071(2) 0.2626(2) 0.0277(6) Uani 1 1 d . . . . .
C11 C 0.7435(3) 0.9096(2) 0.2953(2) 0.0294(7) Uani 1 1 d . . . . .
C12 C 0.6221(3) 0.9095(3) 0.2211(2) 0.0336(7) Uani 1 1 d . . . . .
C13 C 0.5793(3) 0.8053(3) 0.1427(2) 0.0336(7) Uani 1 1 d . . . . .
C14 C 0.6749(3) 0.7420(2) 0.1694(2) 0.0297(7) Uani 1 1 d . . . . .
C15 C 0.9067(3) 0.7757(3) 0.3134(2) 0.0410(8) Uani 1 1 d . . . . .
H15A H 0.947583 0.822905 0.380675 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.976164 0.787779 0.284079 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.878911 0.696365 0.307507 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.8276(4) 1.0057(3) 0.3913(2) 0.0505(9) Uani 1 1 d . . . . .
H16A H 0.768238 1.052402 0.406456 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.910011 1.051996 0.387253 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.857999 0.973777 0.441245 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.5616(4) 1.0092(3) 0.2206(3) 0.0575(10) Uani 1 1 d . . . . .
H17A H 0.461637 0.980929 0.180420 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.611350 1.058376 0.195453 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.573359 1.051841 0.285513 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.4644(4) 0.7720(4) 0.0434(2) 0.0627(11) Uani 1 1 d . . . . .
H18A H 0.404422 0.695275 0.025164 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.508484 0.775555 -0.003090 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.407466 0.824144 0.044982 0.094 Uiso 1 1 calc GR . . . .
C19 C 0.6772(4) 0.6296(3) 0.1044(2) 0.0492(9) Uani 1 1 d . . . . .
H19A H 0.700449 0.581387 0.141804 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.747800 0.644441 0.076476 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.584667 0.591681 0.053559 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.1529(3) 0.3262(2) 0.25178(17) 0.0204(6) Uani 1 1 d . . . . .
C21 C 0.0619(3) 0.2048(2) 0.20256(17) 0.0204(6) Uani 1 1 d . . . . .
C22 C 0.0670(3) 0.1286(2) 0.25321(18) 0.0240(6) Uani 1 1 d . . . . .
H22 H 0.131544 0.152048 0.316723 0.029 Uiso 1 1 calc R . . . .
C23 C -0.0243(3) 0.0181(2) 0.2086(2) 0.0306(7) Uani 1 1 d . . . . .
H23 H -0.020024 -0.033651 0.241647 0.037 Uiso 1 1 calc R . . . .
C24 C -0.1219(3) -0.0160(3) 0.1150(2) 0.0389(8) Uani 1 1 d . . . . .
H24 H -0.185432 -0.089800 0.085881 0.047 Uiso 1 1 calc R . . . .
C25 C -0.1253(4) 0.0594(3) 0.0649(2) 0.0436(8) Uani 1 1 d . . . . .
H25 H -0.190031 0.035718 0.001425 0.052 Uiso 1 1 calc R . . . .
C26 C -0.0336(3) 0.1695(2) 0.10787(19) 0.0343(7) Uani 1 1 d . . . . .
H26 H -0.035776 0.219880 0.073481 0.041 Uiso 1 1 calc R . . . .
C27 C -0.0184(3) 0.4238(2) 0.3117(2) 0.0307(7) Uani 1 1 d . . . . .
C28 C -0.1107(4) 0.4358(3) 0.2184(2) 0.0515(9) Uani 1 1 d . . . . .
H28A H -0.057235 0.497261 0.205879 0.077 Uiso 1 1 calc GR . . . .
H28B H -0.195305 0.452338 0.225527 0.077 Uiso 1 1 calc GR . . . .
H28C H -0.137386 0.365393 0.165285 0.077 Uiso 1 1 calc GR . . . .
C29 C -0.0954(3) 0.3236(3) 0.3322(2) 0.0392(8) Uani 1 1 d . . . . .
H29A H -0.130441 0.255643 0.275596 0.059 Uiso 1 1 calc GR . . . .
H29B H -0.174262 0.340496 0.348472 0.059 Uiso 1 1 calc GR . . . .
H29C H -0.030027 0.311334 0.385332 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.0240(3) 0.5347(2) 0.3963(2) 0.0396(8) Uani 1 1 d . . . . .
H30A H 0.087349 0.528478 0.453743 0.059 Uiso 1 1 calc GR . . . .
H30B H -0.060242 0.548201 0.406548 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.071545 0.597402 0.382245 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.3914(3) 0.3170(2) 0.23168(18) 0.0239(6) Uani 1 1 d . . . . .
C32 C 0.4747(4) 0.2909(3) 0.3192(2) 0.0420(8) Uani 1 1 d . . . . .
H32A H 0.523171 0.361049 0.373602 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.543743 0.254810 0.304697 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.409844 0.240207 0.334629 0.063 Uiso 1 1 calc GR . . . .
C33 C 0.4915(3) 0.4042(3) 0.2109(2) 0.0378(7) Uani 1 1 d . . . . .
H33A H 0.437851 0.420712 0.155897 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.564562 0.373154 0.197221 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.535025 0.473574 0.266373 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.3216(4) 0.2074(3) 0.1429(2) 0.0438(8) Uani 1 1 d . . . . .
H34A H 0.265918 0.149592 0.157847 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.394479 0.180514 0.124863 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.260350 0.223022 0.090052 0.066 Uiso 1 1 calc GR . . . .
H1 H 0.368(3) 0.523(2) 0.4280(19) 0.044(8) 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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C1 Ca1 I1 86.94(5) . . ?
C1 Ca1 C2 30.78(7) . . ?
C1 Ca1 C3 49.25(7) . . ?
C1 Ca1 C4 49.91(8) . . ?
C1 Ca1 C5 31.35(7) . . ?
C1 Ca1 C10 162.49(8) . . ?
C1 Ca1 C12 142.32(9) . . ?
C1 Ca1 C13 131.50(9) . . ?
C1 Ca1 C14 139.81(8) . . ?
C2 Ca1 I1 115.72(5) . . ?
C2 Ca1 C3 28.83(8) . . ?
C2 Ca1 C4 48.91(8) . . ?
C3 Ca1 I1 133.97(6) . . ?
C4 Ca1 I1 114.17(6) . . ?
C4 Ca1 C3 29.46(8) . . ?
C5 Ca1 I1 87.02(5) . . ?
C5 Ca1 C2 50.28(7) . . ?
C5 Ca1 C3 48.86(7) . . ?
C5 Ca1 C4 29.42(7) . . ?
C10 Ca1 I1 85.85(6) . . ?
C10 Ca1 C2 146.14(8) . . ?
C10 Ca1 C3 140.19(8) . . ?
C10 Ca1 C4 147.12(8) . . ?
C10 Ca1 C5 163.01(8) . . ?
C10 Ca1 C13 50.72(9) . . ?
C10 Ca1 C14 30.50(8) . . ?
C11 Ca1 I1 97.22(7) . . ?
C11 Ca1 C1 166.71(8) . . ?
C11 Ca1 C2 147.03(8) . . ?
C11 Ca1 C3 122.50(9) . . ?
C11 Ca1 C4 117.28(9) . . ?
C11 Ca1 C5 135.92(8) . . ?
C11 Ca1 C10 30.77(8) . . ?
C11 Ca1 C12 31.16(9) . . ?
C11 Ca1 C13 51.13(9) . . ?
C11 Ca1 C14 50.81(9) . . ?
C12 Ca1 I1 128.34(7) . . ?
C12 Ca1 C2 115.86(9) . . ?
C12 Ca1 C3 93.11(9) . . ?
C12 Ca1 C4 97.48(8) . . ?
C12 Ca1 C5 125.28(8) . . ?
C12 Ca1 C10 50.99(9) . . ?
C12 Ca1 C13 30.91(9) . . ?
C12 Ca1 C14 50.91(8) . . ?
C13 Ca1 I1 135.71(7) . . ?
C13 Ca1 C2 100.79(9) . . ?
C13 Ca1 C3 89.88(8) . . ?
C13 Ca1 C4 108.51(9) . . ?
C13 Ca1 C5 137.06(9) . . ?
C13 Ca1 C14 30.72(9) . . ?
C14 Ca1 I1 106.69(6) . . ?
C14 Ca1 C2 115.65(8) . . ?
C14 Ca1 C3 116.04(8) . . ?
C14 Ca1 C4 138.90(8) . . ?
C14 Ca1 C5 164.62(9) . . ?
N1 Si1 N2 72.64(10) . . ?
N1 Si1 H1 106.9(13) . . ?
N2 Si1 H1 110.0(12) . . ?
C1 Si1 N1 116.75(11) . . ?
C1 Si1 N2 121.33(10) . . ?
C1 Si1 H1 119.5(12) . . ?
H1 Si1 N1 106.9(13) . . ?
H1 Si1 N2 110.0(12) . . ?
H1 Si1 C1 119.5(12) . . ?
H1 Si1 H1 0(2) . . ?
C20 N1 Si1 91.09(16) . . ?
C20 N1 C27 133.1(2) . . ?
C27 N1 Si1 135.02(18) . . ?
C20 N2 Si1 89.95(16) . . ?
C20 N2 C31 130.8(2) . . ?
C31 N2 Si1 135.75(17) . . ?
Si1 C1 Ca1 122.11(12) . . ?
C2 C1 Ca1 78.75(15) . . ?
C2 C1 Si1 128.47(19) . . ?
C2 C1 C5 106.9(2) . . ?
C5 C1 Ca1 76.04(14) . . ?
C5 C1 Si1 123.11(18) . . ?
C1 C2 Ca1 70.47(14) . . ?
C1 C2 C6 126.5(2) . . ?
C3 C2 Ca1 78.82(16) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 C6 125.3(2) . . ?
C6 C2 Ca1 120.13(19) . . ?
C2 C3 Ca1 72.35(15) . . ?
C2 C3 C4 108.7(2) . . ?
C2 C3 C7 126.3(3) . . ?
C4 C3 Ca1 73.52(15) . . ?
C4 C3 C7 124.4(3) . . ?
C7 C3 Ca1 126.9(2) . . ?
C3 C4 Ca1 77.02(15) . . ?
C3 C4 C8 125.5(2) . . ?
C5 C4 Ca1 71.36(15) . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 C8 126.1(2) . . ?
C8 C4 Ca1 121.80(19) . . ?
C1 C5 Ca1 72.62(14) . . ?
C1 C5 C9 126.3(2) . . ?
C4 C5 Ca1 79.22(15) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 C9 125.4(2) . . ?
C9 C5 Ca1 118.28(18) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Ca1 73.09(16) . . ?
C11 C10 C14 108.2(3) . . ?
C11 C10 C15 126.6(3) . . ?
C14 C10 Ca1 75.11(16) . . ?
C14 C10 C15 124.9(3) . . ?
C15 C10 Ca1 122.39(18) . . ?
C10 C11 Ca1 76.15(16) . . ?
C10 C11 C12 108.2(3) . . ?
C10 C11 C16 125.7(3) . . ?
C12 C11 Ca1 74.89(16) . . ?
C12 C11 C16 126.0(3) . . ?
C16 C11 Ca1 117.31(18) . . ?
C11 C12 Ca1 73.95(15) . . ?
C11 C12 C13 107.8(2) . . ?
C11 C12 C17 125.8(3) . . ?
C13 C12 Ca1 75.78(16) . . ?
C13 C12 C17 126.0(3) . . ?
C17 C12 Ca1 122.4(2) . . ?
C12 C13 Ca1 73.31(15) . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 C18 127.0(3) . . ?
C14 C13 Ca1 74.81(15) . . ?
C14 C13 C18 125.1(3) . . ?
C18 C13 Ca1 123.2(2) . . ?
C10 C14 Ca1 74.39(15) . . ?
C10 C14 C13 108.3(2) . . ?
C10 C14 C19 125.6(3) . . ?
C13 C14 Ca1 74.48(15) . . ?
C13 C14 C19 125.8(3) . . ?
C19 C14 Ca1 122.32(19) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 N2 106.1(2) . . ?
N1 C20 C21 125.8(2) . . ?
N2 C20 C21 128.1(2) . . ?
C22 C21 C20 120.1(2) . . ?
C26 C21 C20 119.7(2) . . ?
C26 C21 C22 120.1(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
N1 C27 C28 108.0(2) . . ?
N1 C27 C29 111.9(2) . . ?
N1 C27 C30 104.9(2) . . ?
C29 C27 C28 111.6(3) . . ?
C29 C27 C30 110.3(2) . . ?
C30 C27 C28 109.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 108.8(2) . . ?
N2 C31 C33 106.3(2) . . ?
N2 C31 C34 112.3(2) . . ?
C32 C31 C33 110.0(3) . . ?
C32 C31 C34 110.1(2) . . ?
C33 C31 C34 109.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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
I1 Ca1 3.0851(6) . ?
Ca1 C1 2.637(3) . ?
Ca1 C2 2.744(3) . ?
Ca1 C3 2.825(3) . ?
Ca1 C4 2.780(3) . ?
Ca1 C5 2.681(3) . ?
Ca1 C10 2.664(3) . ?
Ca1 C11 2.625(3) . ?
Ca1 C12 2.637(3) . ?
Ca1 C13 2.669(3) . ?
Ca1 C14 2.673(3) . ?
Si1 N1 1.798(2) . ?
Si1 N2 1.812(2) . ?
Si1 C1 1.795(2) . ?
Si1 H1 1.35(3) . ?
Si1 H1 1.35(3) . ?
N1 C20 1.329(3) . ?
N1 C27 1.481(3) . ?
N2 C20 1.346(3) . ?
N2 C31 1.484(3) . ?
C1 C2 1.432(3) . ?
C1 C5 1.437(3) . ?
C2 C3 1.388(4) . ?
C2 C6 1.509(4) . ?
C3 C4 1.426(4) . ?
C3 C7 1.504(4) . ?
C4 C5 1.390(3) . ?
C4 C8 1.509(4) . ?
C5 C9 1.513(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.404(4) . ?
C10 C14 1.404(4) . ?
C10 C15 1.512(4) . ?
C11 C12 1.414(4) . ?
C11 C16 1.512(4) . ?
C12 C13 1.415(4) . ?
C12 C17 1.507(4) . ?
C13 C14 1.415(4) . ?
C13 C18 1.514(4) . ?
C14 C19 1.513(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.486(4) . ?
C21 C22 1.390(3) . ?
C21 C26 1.383(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.529(4) . ?
C27 C29 1.519(4) . ?
C27 C30 1.519(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.521(4) . ?
C31 C33 1.524(4) . ?
C31 C34 1.526(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
