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#$Date: 2024-10-06 09:19:50 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133701.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_7133701
loop_
_publ_author_name
'Hinz, Alexander'
'Winkler, Lucas'
'Sun, Xiaofei'
_publ_section_title
;
 CO reduction by calcium and ytterbium hydride complexes with a bulky
 monodentate carbazolyl ligand.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11291
_journal_page_last               11294
_journal_paper_doi               10.1039/d4cc03714f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C58 H90 Ca N2 O Si2, 0.5 (C6 H14)'
_chemical_formula_sum            'C61 H97 Ca N2 O Si2'
_chemical_formula_weight         970.66
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-29 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.034(11)
_cell_angle_beta                 106.542(14)
_cell_angle_gamma                92.672(15)
_cell_formula_units_Z            2
_cell_length_a                   11.859(3)
_cell_length_b                   14.163(2)
_cell_length_c                   18.825(3)
_cell_measurement_reflns_used    5361
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.58
_cell_volume                     3023.7(10)
_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 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;
_diffrn_ambient_temperature      200(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      ' 207 frames, detector distance = 100 mm'
_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, monocapillary'
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37684
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.441
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
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_density_diffrn    1.066
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         37684
_refine_ls_number_restraints     762
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0487
_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)+(0.0692P)²+0.8587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27827
_reflns_number_total             37684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03714f2.cif
_cod_data_source_block           AH981B
_cod_depositor_comments
'Adding full bibliography for 7133694--7133703.cif.'
_cod_original_cell_volume        3023.7(9)
_cod_database_code               7133701
_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   0.948
_shelx_estimated_absorpt_t_max   0.965
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
Ca1 Ca 0.51830(5) 0.71154(4) 0.75428(3) 0.04203(11) Uani 1 1 d . . . . .
Si1 Si 0.50181(6) 0.77204(5) 0.92678(4) 0.04257(15) Uani 1 1 d . . . . .
Si2 Si 0.55682(7) 0.92900(5) 0.83377(4) 0.04744(17) Uani 1 1 d . . . . .
N1 N 0.59915(15) 0.67112(12) 0.65799(9) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.53070(18) 0.81495(14) 0.85106(10) 0.0407(4) Uani 1 1 d . . . . .
C1 C 0.50339(17) 0.61935(13) 0.60981(10) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.42056(17) 0.55491(14) 0.62648(10) 0.0287(4) Uani 1 1 d . . . . .
C3 C 0.32260(18) 0.52301(14) 0.56838(11) 0.0310(4) Uani 1 1 d . . . . .
H3 H 0.265196 0.481775 0.579590 0.037 Uiso 1 1 calc R U . . .
C4 C 0.30291(17) 0.54766(14) 0.49433(11) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.39193(17) 0.60268(15) 0.47796(11) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.385586 0.616329 0.427972 0.037 Uiso 1 1 calc R U . . .
C6 C 0.48957(17) 0.63756(14) 0.53421(11) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.58878(18) 0.70031(14) 0.53522(11) 0.0304(4) Uani 1 1 d . . . . .
C8 C 0.62560(19) 0.73853(15) 0.47761(11) 0.0344(4) Uani 1 1 d . . . . .
H8 H 0.581451 0.723744 0.427491 0.041 Uiso 1 1 calc R U . . .
C9 C 0.72646(19) 0.79797(15) 0.49361(12) 0.0354(4) Uani 1 1 d . . . . .
C10 C 0.78684(19) 0.81875(15) 0.56907(12) 0.0363(4) Uani 1 1 d . . . . .
H10 H 0.855784 0.859984 0.580313 0.044 Uiso 1 1 calc R U . . .
C11 C 0.75251(18) 0.78302(14) 0.62857(11) 0.0325(4) Uani 1 1 d . . . . .
C12 C 0.65123(17) 0.71982(14) 0.61100(11) 0.0291(4) Uani 1 1 d . . . . .
C13 C 0.43449(18) 0.51402(14) 0.70055(11) 0.0299(4) Uani 1 1 d . . . . .
C14 C 0.54028(19) 0.47621(15) 0.73965(11) 0.0342(4) Uani 1 1 d . . . . .
H14 H 0.609251 0.488481 0.724567 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5460(2) 0.42081(16) 0.80041(12) 0.0360(4) Uani 1 1 d . . . . .
C16 C 0.4442(2) 0.40710(15) 0.82263(12) 0.0362(4) Uani 1 1 d . . . . .
H16 H 0.447056 0.369530 0.863858 0.043 Uiso 1 1 calc R U . . .
C17 C 0.33838(19) 0.44605(15) 0.78705(11) 0.0327(4) Uani 1 1 d . . . . .
C18 C 0.33543(18) 0.50028(14) 0.72659(11) 0.0313(4) Uani 1 1 d . . . . .
H18 H 0.264684 0.528789 0.702269 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6565(4) 0.3718(2) 0.84259(19) 0.0440(7) Uani 0.864(4) 1 d D U P A 1
C20 C 0.7600(4) 0.3911(4) 0.8108(3) 0.0649(12) Uani 0.864(4) 1 d D U P A 1
H20A H 0.739386 0.365150 0.759497 0.097 Uiso 0.864(4) 1 calc R U P A 1
H20B H 0.829311 0.361001 0.840695 0.097 Uiso 0.864(4) 1 calc R U P A 1
H20C H 0.777582 0.459525 0.811923 0.097 Uiso 0.864(4) 1 calc R U P A 1
C21 C 0.6955(3) 0.4052(3) 0.92461(17) 0.0559(9) Uani 0.864(4) 1 d D U P A 1
H21A H 0.717203 0.473266 0.929070 0.084 Uiso 0.864(4) 1 calc R U P A 1
H21B H 0.763559 0.370920 0.950979 0.084 Uiso 0.864(4) 1 calc R U P A 1
H21C H 0.630577 0.392965 0.946302 0.084 Uiso 0.864(4) 1 calc R U P A 1
C22 C 0.6268(4) 0.2647(2) 0.8357(2) 0.0659(10) Uani 0.864(4) 1 d D U P A 1
H22A H 0.602828 0.243222 0.783207 0.099 Uiso 0.864(4) 1 calc R U P A 1
H22B H 0.562142 0.250391 0.857211 0.099 Uiso 0.864(4) 1 calc R U P A 1
H22C H 0.696293 0.232122 0.862252 0.099 Uiso 0.864(4) 1 calc R U P A 1
C19B C 0.657(2) 0.3563(15) 0.8251(11) 0.0440(7) Uani 0.136(4) 1 d D U P A 2
C20B C 0.6551(18) 0.2797(14) 0.7648(10) 0.057(4) Uani 0.136(4) 1 d D U P A 2
H20D H 0.651079 0.309515 0.718019 0.086 Uiso 0.136(4) 1 calc R U P A 2
H20E H 0.585998 0.235897 0.758010 0.086 Uiso 0.136(4) 1 calc R U P A 2
H20F H 0.726863 0.244771 0.779873 0.086 Uiso 0.136(4) 1 calc R U P A 2
C21B C 0.767(2) 0.4215(17) 0.8368(15) 0.055(5) Uani 0.136(4) 1 d D U P A 2
H21D H 0.837359 0.384891 0.852847 0.083 Uiso 0.136(4) 1 calc R U P A 2
H21E H 0.769262 0.471019 0.874978 0.083 Uiso 0.136(4) 1 calc R U P A 2
H21F H 0.765911 0.450739 0.790204 0.083 Uiso 0.136(4) 1 calc R U P A 2
C22B C 0.654(2) 0.3045(16) 0.8945(11) 0.061(4) Uani 0.136(4) 1 d D U P A 2
H22D H 0.586679 0.258358 0.882297 0.091 Uiso 0.136(4) 1 calc R U P A 2
H22E H 0.647319 0.350363 0.933055 0.091 Uiso 0.136(4) 1 calc R U P A 2
H22F H 0.727225 0.271668 0.912738 0.091 Uiso 0.136(4) 1 calc R U P A 2
C23 C 0.2283(2) 0.42438(17) 0.81288(12) 0.0393(5) Uani 1 1 d . . . . .
C24 C 0.2528(2) 0.4532(2) 0.89533(14) 0.0545(7) Uani 1 1 d . . . . .
H24A H 0.319267 0.419372 0.924486 0.082 Uiso 1 1 calc R U . . .
H24B H 0.182704 0.437177 0.911230 0.082 Uiso 1 1 calc R U . . .
H24C H 0.271958 0.521566 0.903019 0.082 Uiso 1 1 calc R U . . .
C25 C 0.1968(3) 0.3173(2) 0.80146(19) 0.0644(8) Uani 1 1 d . . . . .
H25A H 0.129426 0.301744 0.820148 0.097 Uiso 1 1 calc R U . . .
H25B H 0.264522 0.283004 0.828501 0.097 Uiso 1 1 calc R U . . .
H25C H 0.176467 0.298852 0.748458 0.097 Uiso 1 1 calc R U . . .
C26 C 0.1227(2) 0.4750(3) 0.76970(16) 0.0612(8) Uani 1 1 d . . . . .
H26A H 0.141003 0.543548 0.776094 0.092 Uiso 1 1 calc R U . . .
H26B H 0.055166 0.458894 0.788093 0.092 Uiso 1 1 calc R U . . .
H26C H 0.103595 0.455458 0.716962 0.092 Uiso 1 1 calc R U . . .
C27 C 0.18503(18) 0.52165(15) 0.43573(11) 0.0330(4) Uani 1 1 d . . . . .
C28 C 0.1252(2) 0.43062(19) 0.45210(14) 0.0502(6) Uani 1 1 d . . . . .
H28A H 0.108280 0.438939 0.499886 0.075 Uiso 1 1 calc R U . . .
H28B H 0.177409 0.378548 0.454122 0.075 Uiso 1 1 calc R U . . .
H28C H 0.051335 0.415904 0.412800 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2009(2) 0.50758(19) 0.35851(12) 0.0437(5) Uani 1 1 d . . . . .
H29A H 0.260228 0.461256 0.359728 0.066 Uiso 1 1 calc R U . . .
H29B H 0.226987 0.568011 0.342818 0.066 Uiso 1 1 calc R U . . .
H29C H 0.125804 0.484453 0.323379 0.066 Uiso 1 1 calc R U . . .
C30 C 0.1053(2) 0.6033(2) 0.43592(16) 0.0525(6) Uani 1 1 d . . . . .
H30A H 0.142122 0.661485 0.423610 0.079 Uiso 1 1 calc R U . . .
H30B H 0.093887 0.612045 0.485227 0.079 Uiso 1 1 calc R U . . .
H30C H 0.028873 0.588795 0.399044 0.079 Uiso 1 1 calc R U . . .
C31 C 0.7731(16) 0.8322(11) 0.4287(11) 0.0392(7) Uani 0.43(3) 1 d D U P B 1
C32 C 0.6798(13) 0.8222(14) 0.3526(9) 0.058(3) Uani 0.43(3) 1 d D U P B 1
H32A H 0.710590 0.853448 0.315739 0.087 Uiso 0.43(3) 1 calc R U P B 1
H32B H 0.608262 0.851769 0.355788 0.087 Uiso 0.43(3) 1 calc R U P B 1
H32C H 0.661218 0.754943 0.337631 0.087 Uiso 0.43(3) 1 calc R U P B 1
C33 C 0.819(2) 0.9360(10) 0.4446(11) 0.063(3) Uani 0.43(3) 1 d D U P B 1
H33A H 0.844870 0.958239 0.402667 0.094 Uiso 0.43(3) 1 calc R U P B 1
H33B H 0.885844 0.941567 0.489702 0.094 Uiso 0.43(3) 1 calc R U P B 1
H33C H 0.756159 0.974482 0.451458 0.094 Uiso 0.43(3) 1 calc R U P B 1
C34 C 0.8752(17) 0.7722(15) 0.4246(15) 0.056(3) Uani 0.43(3) 1 d D U P B 1
H34A H 0.847715 0.705250 0.416899 0.084 Uiso 0.43(3) 1 calc R U P B 1
H34B H 0.938870 0.781468 0.471148 0.084 Uiso 0.43(3) 1 calc R U P B 1
H34C H 0.904327 0.791396 0.383255 0.084 Uiso 0.43(3) 1 calc R U P B 1
C31B C 0.7793(12) 0.8362(9) 0.4347(8) 0.0392(7) Uani 0.57(3) 1 d D U P B 2
C32B C 0.6815(9) 0.8585(13) 0.3652(8) 0.064(3) Uani 0.57(3) 1 d D U P B 2
H32D H 0.716896 0.878634 0.326623 0.095 Uiso 0.57(3) 1 calc R U P B 2
H32E H 0.635998 0.909317 0.377544 0.095 Uiso 0.57(3) 1 calc R U P B 2
H32F H 0.629345 0.801720 0.346936 0.095 Uiso 0.57(3) 1 calc R U P B 2
C33B C 0.8603(12) 0.9261(7) 0.4614(7) 0.053(2) Uani 0.57(3) 1 d D U P B 2
H33D H 0.881717 0.952666 0.419355 0.079 Uiso 0.57(3) 1 calc R U P B 2
H33E H 0.931880 0.910213 0.499164 0.079 Uiso 0.57(3) 1 calc R U P B 2
H33F H 0.819115 0.972679 0.482851 0.079 Uiso 0.57(3) 1 calc R U P B 2
C34B C 0.8520(16) 0.7599(9) 0.4130(11) 0.056(3) Uani 0.57(3) 1 d D U P B 2
H34D H 0.800096 0.704216 0.390656 0.085 Uiso 0.57(3) 1 calc R U P B 2
H34E H 0.912024 0.741989 0.457337 0.085 Uiso 0.57(3) 1 calc R U P B 2
H34F H 0.890370 0.784375 0.377182 0.085 Uiso 0.57(3) 1 calc R U P B 2
C35 C 0.82399(18) 0.81265(15) 0.70538(12) 0.0334(4) Uani 1 1 d . . . . .
C36 C 0.8769(2) 0.90461(16) 0.72033(13) 0.0377(4) Uani 1 1 d . . . . .
H36 H 0.862823 0.947563 0.681552 0.045 Uiso 1 1 calc R U . . .
C37 C 0.9494(2) 0.93483(17) 0.79016(14) 0.0410(5) Uani 1 1 d . . . . .
C38 C 0.9660(2) 0.87183(17) 0.84637(13) 0.0423(5) Uani 1 1 d . . . . .
H38 H 1.015606 0.891507 0.894316 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9126(2) 0.78057(16) 0.83511(12) 0.0384(5) Uani 1 1 d . . . . .
C40 C 0.84263(19) 0.75188(15) 0.76363(12) 0.0359(4) Uani 1 1 d . . . . .
H40 H 0.806994 0.689460 0.754635 0.043 Uiso 1 1 calc R U . . .
C41 C 1.0068(4) 1.0357(4) 0.8029(2) 0.0518(6) Uani 0.875(5) 1 d D U P C 1
C42 C 0.9123(4) 1.1057(2) 0.7950(3) 0.0830(14) Uani 0.875(5) 1 d D U P C 1
H42A H 0.948205 1.170230 0.800345 0.124 Uiso 0.875(5) 1 calc R U P C 1
H42B H 0.872507 1.096611 0.833516 0.124 Uiso 0.875(5) 1 calc R U P C 1
H42C H 0.854771 1.095592 0.745970 0.124 Uiso 0.875(5) 1 calc R U P C 1
C43 C 1.0730(4) 1.0528(3) 0.7456(3) 0.0845(15) Uani 0.875(5) 1 d D U P C 1
H43A H 1.128821 1.003398 0.747561 0.127 Uiso 0.875(5) 1 calc R U P C 1
H43B H 1.115978 1.114848 0.756472 0.127 Uiso 0.875(5) 1 calc R U P C 1
H43C H 1.016730 1.051104 0.696006 0.127 Uiso 0.875(5) 1 calc R U P C 1
C44 C 1.0960(5) 1.0516(3) 0.8797(2) 0.0889(16) Uani 0.875(5) 1 d D U P C 1
H44A H 1.155224 1.004250 0.886163 0.133 Uiso 0.875(5) 1 calc R U P C 1
H44B H 1.055063 1.045747 0.918004 0.133 Uiso 0.875(5) 1 calc R U P C 1
H44C H 1.134680 1.115121 0.884221 0.133 Uiso 0.875(5) 1 calc R U P C 1
C41B C 1.007(2) 1.039(2) 0.8009(13) 0.0518(6) Uani 0.125(5) 1 d D U P C 2
C42B C 0.952(3) 1.1017(17) 0.7386(15) 0.085(6) Uani 0.125(5) 1 d D U P C 2
H42D H 0.949252 1.069756 0.690928 0.127 Uiso 0.125(5) 1 calc R U P C 2
H42E H 0.999868 1.161508 0.744685 0.127 Uiso 0.125(5) 1 calc R U P C 2
H42F H 0.872310 1.114426 0.739600 0.127 Uiso 0.125(5) 1 calc R U P C 2
C43B C 1.137(2) 1.027(2) 0.8073(18) 0.080(5) Uani 0.125(5) 1 d D U P C 2
H43D H 1.143034 0.987083 0.765114 0.120 Uiso 0.125(5) 1 calc R U P C 2
H43E H 1.173794 0.996722 0.853626 0.120 Uiso 0.125(5) 1 calc R U P C 2
H43F H 1.176795 1.089012 0.807400 0.120 Uiso 0.125(5) 1 calc R U P C 2
C44B C 1.001(3) 1.0843(19) 0.8746(14) 0.077(5) Uani 0.125(5) 1 d D U P C 2
H44D H 1.045260 1.145774 0.883978 0.116 Uiso 0.125(5) 1 calc R U P C 2
H44E H 1.034644 1.042904 0.914854 0.116 Uiso 0.125(5) 1 calc R U P C 2
H44F H 0.918313 1.093259 0.872024 0.116 Uiso 0.125(5) 1 calc R U P C 2
C45 C 0.9296(2) 0.71189(19) 0.89775(13) 0.0463(5) Uani 1 1 d . . . . .
C46 C 0.9935(4) 0.7599(3) 0.97412(17) 0.0833(11) Uani 1 1 d . . . . .
H46A H 1.003696 0.712997 1.012165 0.125 Uiso 1 1 calc R U . . .
H46B H 0.946604 0.810470 0.985346 0.125 Uiso 1 1 calc R U . . .
H46C H 1.070839 0.786746 0.973504 0.125 Uiso 1 1 calc R U . . .
C47 C 0.9997(3) 0.6304(2) 0.8832(2) 0.0713(9) Uani 1 1 d . . . . .
H47A H 1.005990 0.584837 0.921944 0.107 Uiso 1 1 calc R U . . .
H47B H 1.078694 0.654531 0.883686 0.107 Uiso 1 1 calc R U . . .
H47C H 0.959659 0.599224 0.834699 0.107 Uiso 1 1 calc R U . . .
C48 C 0.8080(3) 0.6740(2) 0.90090(17) 0.0621(7) Uani 1 1 d . . . . .
H48A H 0.760200 0.727147 0.905690 0.093 Uiso 1 1 calc R U . . .
H48B H 0.817166 0.634596 0.943729 0.093 Uiso 1 1 calc R U . . .
H48C H 0.768781 0.635903 0.855279 0.093 Uiso 1 1 calc R U . . .
C49 C 0.4977(3) 0.6391(2) 0.91580(19) 0.0658(8) Uani 1 1 d . . . . .
H49A H 0.481160 0.611349 0.958977 0.099 Uiso 1 1 calc R U . . .
H49B H 0.574088 0.619632 0.911988 0.099 Uiso 1 1 calc R U . . .
H49C H 0.435812 0.617250 0.870732 0.099 Uiso 1 1 calc R U . . .
C50 C 0.3583(3) 0.8044(3) 0.9408(2) 0.0823(11) Uani 1 1 d . . . . .
H50A H 0.350120 0.778240 0.986740 0.123 Uiso 1 1 calc R U . . .
H50B H 0.293322 0.778519 0.898780 0.123 Uiso 1 1 calc R U . . .
H50C H 0.356135 0.873488 0.944364 0.123 Uiso 1 1 calc R U . . .
C51 C 0.6162(3) 0.8050(2) 1.01658(15) 0.0678(8) Uani 1 1 d . . . . .
H51A H 0.590775 0.779238 1.057543 0.102 Uiso 1 1 calc R U . . .
H51B H 0.626745 0.874092 1.023490 0.102 Uiso 1 1 calc R U . . .
H51C H 0.690952 0.778953 1.015790 0.102 Uiso 1 1 calc R U . . .
C52 C 0.5679(4) 0.9325(2) 0.7366(2) 0.0759(10) Uani 1 1 d . . . . .
H52A H 0.629346 0.891369 0.730889 0.114 Uiso 1 1 calc R U . . .
H52B H 0.588030 0.997508 0.726435 0.114 Uiso 1 1 calc R U . . .
H52C H 0.492209 0.910294 0.701644 0.114 Uiso 1 1 calc R U . . .
C53 C 0.6975(3) 0.9848(3) 0.8967(2) 0.0840(11) Uani 1 1 d . . . . .
H53A H 0.691732 0.989642 0.947634 0.126 Uiso 1 1 calc R U . . .
H53B H 0.711601 1.048195 0.880598 0.126 Uiso 1 1 calc R U . . .
H53C H 0.762907 0.945846 0.894984 0.126 Uiso 1 1 calc R U . . .
C54 C 0.4375(4) 1.0086(2) 0.8375(3) 0.0886(13) Uani 1 1 d . . . . .
H54A H 0.427934 1.010597 0.887495 0.133 Uiso 1 1 calc R U . . .
H54B H 0.363479 0.984649 0.801611 0.133 Uiso 1 1 calc R U . . .
H54C H 0.458473 1.072543 0.825205 0.133 Uiso 1 1 calc R U . . .
O1 O 0.32668(17) 0.74544(15) 0.69262(10) 0.0559(5) Uani 0.663(11) 1 d D U P D 1
C55 C 0.2735(9) 0.7688(12) 0.6157(4) 0.0667(18) Uani 0.663(11) 1 d D U P D 1
H55A H 0.272515 0.713966 0.581425 0.080 Uiso 0.663(11) 1 calc R U P D 1
H55B H 0.318228 0.822922 0.602554 0.080 Uiso 0.663(11) 1 calc R U P D 1
C56 C 0.1514(7) 0.7939(6) 0.6112(4) 0.0861(19) Uani 0.663(11) 1 d D U P D 1
H56A H 0.144912 0.863237 0.609450 0.103 Uiso 0.663(11) 1 calc R U P D 1
H56B H 0.094671 0.763155 0.566204 0.103 Uiso 0.663(11) 1 calc R U P D 1
C57 C 0.1284(5) 0.7598(7) 0.6772(4) 0.0871(18) Uani 0.663(11) 1 d D U P D 1
H57A H 0.089376 0.695382 0.667054 0.105 Uiso 0.663(11) 1 calc R U P D 1
H57B H 0.076109 0.802104 0.694156 0.105 Uiso 0.663(11) 1 calc R U P D 1
C58 C 0.2428(7) 0.7582(9) 0.7344(4) 0.0614(15) Uani 0.663(11) 1 d D U P D 1
H58A H 0.261224 0.818385 0.764825 0.074 Uiso 0.663(11) 1 calc R U P D 1
H58B H 0.242720 0.705250 0.767305 0.074 Uiso 0.663(11) 1 calc R U P D 1
O1B O 0.32668(17) 0.74544(15) 0.69262(10) 0.0559(5) Uani 0.337(11) 1 d D U P D 2
C55B C 0.2961(16) 0.771(2) 0.6151(7) 0.060(3) Uani 0.337(11) 1 d D U P D 2
H55C H 0.277149 0.714098 0.580983 0.072 Uiso 0.337(11) 1 calc R U P D 2
H55D H 0.361095 0.809646 0.605059 0.072 Uiso 0.337(11) 1 calc R U P D 2
C56B C 0.1913(12) 0.8266(10) 0.6078(6) 0.071(2) Uani 0.337(11) 1 d D U P D 2
H56C H 0.213097 0.894203 0.603974 0.085 Uiso 0.337(11) 1 calc R U P D 2
H56D H 0.130119 0.805248 0.561413 0.085 Uiso 0.337(11) 1 calc R U P D 2
C57B C 0.1442(10) 0.8174(12) 0.6685(6) 0.078(2) Uani 0.337(11) 1 d D U P D 2
H57C H 0.068642 0.778881 0.653421 0.094 Uiso 0.337(11) 1 calc R U P D 2
H57D H 0.130677 0.880290 0.688157 0.094 Uiso 0.337(11) 1 calc R U P D 2
C58B C 0.2332(15) 0.770(2) 0.7242(8) 0.067(3) Uani 0.337(11) 1 d D U P D 2
H58C H 0.265555 0.812926 0.768869 0.080 Uiso 0.337(11) 1 calc R U P D 2
H58D H 0.197185 0.712425 0.738879 0.080 Uiso 0.337(11) 1 calc R U P D 2
C59 C 0.2867(5) 0.8500(3) 0.4273(3) 0.1234(19) Uani 1 1 d . . . . .
H59A H 0.229035 0.872468 0.451347 0.185 Uiso 1 1 calc R U . . .
H59B H 0.327912 0.798220 0.454838 0.185 Uiso 1 1 calc R U . . .
H59C H 0.246018 0.827121 0.376253 0.185 Uiso 1 1 calc R U . . .
C60 C 0.3741(5) 0.9296(3) 0.4265(3) 0.1076(17) Uani 1 1 d . . . . .
H60A H 0.330433 0.985159 0.406267 0.129 Uiso 1 1 calc R U . . .
H60B H 0.419905 0.910638 0.392390 0.129 Uiso 1 1 calc R U . . .
C61 C 0.4587(4) 0.9588(3) 0.5009(3) 0.0951(15) Uani 1 1 d . . . . .
H61A H 0.413202 0.975073 0.535793 0.114 Uiso 1 1 calc R U . . .
H61B H 0.505520 0.904294 0.520147 0.114 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Ca1 O1B 93.68(7) . . ?
N2 Ca1 O1 93.68(7) . . ?
N2 Ca1 N1 145.06(7) . . ?
O1B Ca1 N1 103.62(7) . . ?
O1 Ca1 N1 103.62(7) . . ?
N2 Ca1 C1 166.19(7) . . ?
O1B Ca1 C1 81.78(6) . . ?
O1 Ca1 C1 81.78(6) . . ?
N1 Ca1 C1 27.89(6) . . ?
N2 Ca1 C13 140.84(7) . . ?
O1B Ca1 C13 83.88(7) . . ?
O1 Ca1 C13 83.88(7) . . ?
N1 Ca1 C13 72.06(6) . . ?
C1 Ca1 C13 51.95(5) . . ?
N2 Ca1 C2 161.55(7) . . ?
O1B Ca1 C2 72.72(6) . . ?
O1 Ca1 C2 72.72(6) . . ?
N1 Ca1 C2 52.74(6) . . ?
C1 Ca1 C2 26.73(5) . . ?
C13 Ca1 C2 28.22(5) . . ?
N2 Ca1 C52 60.91(8) . . ?
O1B Ca1 C52 82.40(9) . . ?
O1 Ca1 C52 82.40(9) . . ?
N1 Ca1 C52 91.22(7) . . ?
C1 Ca1 C52 105.43(7) . . ?
C13 Ca1 C52 155.16(8) . . ?
C2 Ca1 C52 127.07(8) . . ?
N2 Ca1 Si2 27.66(5) . . ?
O1B Ca1 Si2 88.22(6) . . ?
O1 Ca1 Si2 88.22(6) . . ?
N1 Ca1 Si2 121.74(5) . . ?
C1 Ca1 Si2 138.65(4) . . ?
C13 Ca1 Si2 165.55(4) . . ?
C2 Ca1 Si2 156.22(4) . . ?
C52 Ca1 Si2 33.25(6) . . ?
N2 Ca1 Si1 26.13(5) . . ?
O1B Ca1 Si1 95.85(5) . . ?
O1 Ca1 Si1 95.85(5) . . ?
N1 Ca1 Si1 160.04(5) . . ?
C1 Ca1 Si1 166.87(4) . . ?
C13 Ca1 Si1 115.03(4) . . ?
C2 Ca1 Si1 140.36(4) . . ?
C52 Ca1 Si1 86.95(6) . . ?
Si2 Ca1 Si1 53.73(2) . . ?
N2 Si1 C51 115.07(13) . . ?
N2 Si1 C50 115.16(13) . . ?
C51 Si1 C50 105.83(17) . . ?
N2 Si1 C49 106.95(12) . . ?
C51 Si1 C49 105.72(16) . . ?
C50 Si1 C49 107.50(19) . . ?
N2 Si1 Ca1 36.27(7) . . ?
C51 Si1 Ca1 132.83(11) . . ?
C50 Si1 Ca1 120.15(12) . . ?
C49 Si1 Ca1 71.43(10) . . ?
N2 Si2 C54 114.81(14) . . ?
N2 Si2 C53 113.52(14) . . ?
C54 Si2 C53 107.1(2) . . ?
N2 Si2 C52 108.09(13) . . ?
C54 Si2 C52 105.41(18) . . ?
C53 Si2 C52 107.35(19) . . ?
N2 Si2 Ca1 38.42(6) . . ?
C54 Si2 Ca1 125.86(14) . . ?
C53 Si2 Ca1 126.20(13) . . ?
C52 Si2 Ca1 69.67(11) . . ?
C1 N1 C12 104.10(15) . . ?
C1 N1 Ca1 100.12(11) . . ?
C12 N1 Ca1 136.37(13) . . ?
Si1 N2 Si2 128.24(12) . . ?
Si1 N2 Ca1 117.60(11) . . ?
Si2 N2 Ca1 113.91(10) . . ?
N1 C1 C2 129.10(17) . . ?
N1 C1 C6 112.76(17) . . ?
C2 C1 C6 118.12(18) . . ?
N1 C1 Ca1 51.99(9) . . ?
C2 C1 Ca1 84.84(11) . . ?
C6 C1 Ca1 142.83(13) . . ?
C3 C2 C1 117.36(17) . . ?
C3 C2 C13 117.72(17) . . ?
C1 C2 C13 124.81(18) . . ?
C3 C2 Ca1 144.36(14) . . ?
C1 C2 Ca1 68.43(11) . . ?
C13 C2 Ca1 69.55(10) . . ?
C2 C3 C4 124.49(18) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.92(18) . . ?
C5 C4 C27 121.56(17) . . ?
C3 C4 C27 121.35(18) . . ?
C6 C5 C4 120.32(18) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 122.13(18) . . ?
C5 C6 C7 132.81(18) . . ?
C1 C6 C7 104.90(17) . . ?
C8 C7 C12 122.50(19) . . ?
C8 C7 C6 131.22(19) . . ?
C12 C7 C6 106.28(17) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.38(19) . . ?
C8 C9 C31B 123.7(5) . . ?
C10 C9 C31B 118.8(5) . . ?
C8 C9 C31 119.2(6) . . ?
C10 C9 C31 123.2(6) . . ?
C11 C10 C9 124.7(2) . . ?
C11 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C10 C11 C12 117.03(19) . . ?
C10 C11 C35 118.62(19) . . ?
C12 C11 C35 124.34(18) . . ?
N1 C12 C11 129.77(18) . . ?
N1 C12 C7 111.80(17) . . ?
C11 C12 C7 118.43(17) . . ?
C14 C13 C18 118.55(18) . . ?
C14 C13 C2 121.29(17) . . ?
C18 C13 C2 119.49(18) . . ?
C14 C13 Ca1 93.70(13) . . ?
C18 C13 Ca1 102.41(13) . . ?
C2 C13 Ca1 82.24(11) . . ?
C15 C14 C13 121.18(19) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 C19 118.1(2) . . ?
C14 C15 C19 124.0(2) . . ?
C16 C15 C19B 123.7(7) . . ?
C14 C15 C19B 116.5(7) . . ?
C17 C16 C15 122.89(19) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C16 117.84(19) . . ?
C18 C17 C23 122.3(2) . . ?
C16 C17 C23 119.83(18) . . ?
C17 C18 C13 121.59(19) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C20 C19 C21 108.0(3) . . ?
C20 C19 C22 108.0(3) . . ?
C21 C19 C22 109.5(3) . . ?
C20 C19 C15 112.2(3) . . ?
C21 C19 C15 110.8(2) . . ?
C22 C19 C15 108.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21B C19B C22B 113.1(18) . . ?
C21B C19B C20B 108.8(16) . . ?
C22B C19B C20B 106.6(16) . . ?
C21B C19B C15 107.0(17) . . ?
C22B C19B C15 110.0(15) . . ?
C20B C19B C15 111.5(16) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C26 C23 C24 108.2(2) . . ?
C26 C23 C25 108.1(2) . . ?
C24 C23 C25 108.9(2) . . ?
C26 C23 C17 112.61(19) . . ?
C24 C23 C17 110.52(19) . . ?
C25 C23 C17 108.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 107.4(2) . . ?
C29 C27 C30 109.14(19) . . ?
C28 C27 C30 109.2(2) . . ?
C29 C27 C4 111.50(17) . . ?
C28 C27 C4 112.21(18) . . ?
C30 C27 C4 107.39(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 108.7(12) . . ?
C34 C31 C32 107.8(12) . . ?
C33 C31 C32 109.0(11) . . ?
C34 C31 C9 108.2(16) . . ?
C33 C31 C9 109.6(13) . . ?
C32 C31 C9 113.5(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C31B C34B 108.2(11) . . ?
C9 C31B C32B 110.5(10) . . ?
C34B C31B C32B 108.3(9) . . ?
C9 C31B C33B 113.3(9) . . ?
C34B C31B C33B 108.1(9) . . ?
C32B C31B C33B 108.2(8) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C40 C35 C36 118.0(2) . . ?
C40 C35 C11 122.53(19) . . ?
C36 C35 C11 119.43(19) . . ?
C37 C36 C35 122.0(2) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C36 118.0(2) . . ?
C38 C37 C41 122.3(3) . . ?
C36 C37 C41 119.7(3) . . ?
C38 C37 C41B 123.9(9) . . ?
C36 C37 C41B 118.2(9) . . ?
C37 C38 C39 122.4(2) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 118.0(2) . . ?
C38 C39 C45 122.1(2) . . ?
C40 C39 C45 119.9(2) . . ?
C35 C40 C39 121.6(2) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C43 109.7(4) . . ?
C42 C41 C44 109.2(4) . . ?
C43 C41 C44 107.4(4) . . ?
C42 C41 C37 109.3(3) . . ?
C43 C41 C37 109.2(3) . . ?
C44 C41 C37 112.1(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42B C41B C43B 111(2) . . ?
C42B C41B C44B 109.5(19) . . ?
C43B C41B C44B 107.6(19) . . ?
C42B C41B C37 113.8(19) . . ?
C43B C41B C37 104.6(18) . . ?
C44B C41B C37 109.7(19) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47 C45 C39 110.0(2) . . ?
C47 C45 C48 109.7(3) . . ?
C39 C45 C48 108.6(2) . . ?
C47 C45 C46 108.8(3) . . ?
C39 C45 C46 112.5(2) . . ?
C48 C45 C46 107.4(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 Ca1 77.08(10) . . ?
Si2 C52 H52A 109.5 . . ?
Ca1 C52 H52A 64.4 . . ?
Si2 C52 H52B 109.5 . . ?
Ca1 C52 H52B 172.7 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
Ca1 C52 H52C 70.3 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 O1 C55 109.3(4) . . ?
C58 O1 Ca1 119.5(3) . . ?
C55 O1 Ca1 130.8(3) . . ?
O1 C55 C56 105.9(5) . . ?
O1 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
O1 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C57 C56 C55 105.7(5) . . ?
C57 C56 H56A 110.6 . . ?
C55 C56 H56A 110.6 . . ?
C57 C56 H56B 110.6 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C56 C57 C58 107.3(5) . . ?
C56 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
C56 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.5 . . ?
O1 C58 C57 104.3(5) . . ?
O1 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
O1 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C58B O1B C55B 109.3(7) . . ?
C58B O1B Ca1 128.3(6) . . ?
C55B O1B Ca1 120.4(6) . . ?
O1B C55B C56B 103.0(8) . . ?
O1B C55B H55C 111.2 . . ?
C56B C55B H55C 111.2 . . ?
O1B C55B H55D 111.2 . . ?
C56B C55B H55D 111.2 . . ?
H55C C55B H55D 109.1 . . ?
C57B C56B C55B 112.4(8) . . ?
C57B C56B H56C 109.1 . . ?
C55B C56B H56C 109.1 . . ?
C57B C56B H56D 109.1 . . ?
C55B C56B H56D 109.1 . . ?
H56C C56B H56D 107.9 . . ?
C56B C57B C58B 105.1(8) . . ?
C56B C57B H57C 110.7 . . ?
C58B C57B H57C 110.7 . . ?
C56B C57B H57D 110.7 . . ?
C58B C57B H57D 110.7 . . ?
H57C C57B H57D 108.8 . . ?
O1B C58B C57B 108.7(8) . . ?
O1B C58B H58C 109.9 . . ?
C57B C58B H58C 109.9 . . ?
O1B C58B H58D 109.9 . . ?
C57B C58B H58D 109.9 . . ?
H58C C58B H58D 108.3 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C59 C60 C61 114.9(4) . . ?
C59 C60 H60A 108.5 . . ?
C61 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C61 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C61 C61 C60 113.8(4) 2_676 . ?
C61 C61 H61A 108.8 2_676 . ?
C60 C61 H61A 108.8 . . ?
C61 C61 H61B 108.8 2_676 . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
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
Ca1 N2 2.264(2) . ?
Ca1 O1B 2.320(2) . ?
Ca1 O1 2.320(2) . ?
Ca1 N1 2.3451(17) . ?
Ca1 C1 2.9300(19) . ?
Ca1 C13 2.967(2) . ?
Ca1 C2 3.138(2) . ?
Ca1 C52 3.203(4) . ?
Ca1 Si2 3.3295(10) . ?
Ca1 Si1 3.3907(9) . ?
Si1 N2 1.685(2) . ?
Si1 C51 1.869(3) . ?
Si1 C50 1.871(3) . ?
Si1 C49 1.883(3) . ?
Si2 N2 1.691(2) . ?
Si2 C54 1.865(3) . ?
Si2 C53 1.870(4) . ?
Si2 C52 1.873(3) . ?
N1 C1 1.392(3) . ?
N1 C12 1.398(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.394(3) . ?
C2 C13 1.497(3) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 C27 1.533(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.436(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.418(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(3) . ?
C9 C31B 1.524(17) . ?
C9 C31 1.56(2) . ?
C10 C11 1.399(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(3) . ?
C11 C35 1.487(3) . ?
C13 C14 1.403(3) . ?
C13 C18 1.404(3) . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C19 1.536(4) . ?
C15 C19B 1.61(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 C23 1.539(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.529(5) . ?
C19 C21 1.531(5) . ?
C19 C22 1.533(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19B C21B 1.519(15) . ?
C19B C22B 1.529(14) . ?
C19B C20B 1.537(15) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C26 1.513(3) . ?
C23 C24 1.532(3) . ?
C23 C25 1.538(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.526(3) . ?
C27 C28 1.526(3) . ?
C27 C30 1.528(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.528(10) . ?
C31 C33 1.533(10) . ?
C31 C32 1.539(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C34B 1.528(8) . ?
C31B C32B 1.535(8) . ?
C31B C33B 1.537(8) . ?
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 . ?
C35 C40 1.392(3) . ?
C35 C36 1.402(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 C41 1.534(6) . ?
C37 C41B 1.58(4) . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(3) . ?
C39 C45 1.530(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.510(6) . ?
C41 C43 1.524(5) . ?
C41 C44 1.531(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41B C42B 1.511(15) . ?
C41B C43B 1.524(15) . ?
C41B C44B 1.531(15) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C47 1.514(4) . ?
C45 C48 1.533(4) . ?
C45 C46 1.538(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 C58 1.446(6) . ?
O1 C55 1.462(6) . ?
C55 C56 1.486(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.441(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.474(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O1B C58B 1.449(10) . ?
O1B C55B 1.463(10) . ?
C55B C56B 1.477(12) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.415(12) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58B 1.465(12) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59 C60 1.499(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.503(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C61 1.495(9) 2_676 ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
