#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:19:50 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133702.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_7133702
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         'C54 H82 Ca N2 Si2'
_chemical_formula_sum            'C54 H82 Ca N2 Si2'
_chemical_formula_weight         855.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 91.354(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4998(8)
_cell_length_b                   16.2635(10)
_cell_length_c                   20.1945(10)
_cell_measurement_reflns_used    29127
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      1.57
_cell_volume                     5417.6(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ' 154 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  0.0312
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36337
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.576
_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    0.194
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8776
_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    1.049
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         14389
_refine_ls_number_restraints     1321
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0497
_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)+(0.0705P)²+1.2183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10093
_reflns_number_total             14389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03714f2.cif
_cod_data_source_block           AH982F
_cod_depositor_comments
'Adding full bibliography for 7133694--7133703.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133702
_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   0.918
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.48031(5) 0.64618(3) 0.31127(3) 0.05628(19) Uani 0.8628(17) 1 d . . P A
.
Ca1B Ca 0.4430(3) 0.6306(2) 0.29026(18) 0.05628(19) Uani 0.1372(17) 1 d . . P A
.
Si1 Si 0.54854(3) 0.66822(4) 0.16657(2) 0.05968(15) Uani 1 1 d . . . . .
Si2 Si 0.4252(3) 0.8019(3) 0.2012(2) 0.0628(2) Uani 0.699(5) 1 d D U P A 1
C52 C 0.3296(2) 0.7943(2) 0.2476(2) 0.0816(12) Uani 0.699(5) 1 d D U P A 1
H52A H 0.297109 0.843964 0.239930 0.122 Uiso 0.699(5) 1 calc R U P A 1
H52B H 0.342406 0.788813 0.295010 0.122 Uiso 0.699(5) 1 calc R U P A 1
H52C H 0.298909 0.746045 0.232273 0.122 Uiso 0.699(5) 1 calc R U P A 1
C53 C 0.4760(3) 0.8968(2) 0.2309(3) 0.1043(15) Uani 0.699(5) 1 d D U P A 1
H53A H 0.526526 0.904586 0.207105 0.156 Uiso 0.699(5) 1 calc R U P A 1
H53B H 0.488174 0.892036 0.278451 0.156 Uiso 0.699(5) 1 calc R U P A 1
H53C H 0.440211 0.944000 0.222810 0.156 Uiso 0.699(5) 1 calc R U P A 1
C54 C 0.3937(4) 0.8190(4) 0.1128(2) 0.1204(17) Uani 0.699(5) 1 d D U P A 1
H54A H 0.440015 0.839326 0.088128 0.181 Uiso 0.699(5) 1 calc R U P A 1
H54B H 0.349835 0.859653 0.110598 0.181 Uiso 0.699(5) 1 calc R U P A 1
H54C H 0.374637 0.767081 0.093427 0.181 Uiso 0.699(5) 1 calc R U P A 1
Si2B Si 0.4282(7) 0.8012(8) 0.1992(5) 0.0628(2) Uani 0.301(5) 1 d D U P A 2
C52B C 0.3744(8) 0.8321(8) 0.2748(5) 0.106(3) Uani 0.301(5) 1 d D U P A 2
H52D H 0.338286 0.878449 0.264402 0.159 Uiso 0.301(5) 1 calc R U P A 2
H52E H 0.414014 0.848572 0.309164 0.159 Uiso 0.301(5) 1 calc R U P A 2
H52F H 0.342411 0.785669 0.290664 0.159 Uiso 0.301(5) 1 calc R U P A 2
C53B C 0.4877(6) 0.8922(6) 0.1743(6) 0.095(2) Uani 0.301(5) 1 d D U P A 2
H53D H 0.529903 0.875108 0.143888 0.142 Uiso 0.301(5) 1 calc R U P A 2
H53E H 0.512915 0.917473 0.213727 0.142 Uiso 0.301(5) 1 calc R U P A 2
H53F H 0.451699 0.932052 0.152197 0.142 Uiso 0.301(5) 1 calc R U P A 2
C54B C 0.3504(7) 0.7859(8) 0.1316(6) 0.111(3) Uani 0.301(5) 1 d D U P A 2
H54D H 0.327449 0.839214 0.118537 0.166 Uiso 0.301(5) 1 calc R U P A 2
H54E H 0.307192 0.750142 0.147480 0.166 Uiso 0.301(5) 1 calc R U P A 2
H54F H 0.375797 0.760297 0.093372 0.166 Uiso 0.301(5) 1 calc R U P A 2
N1 N 0.38553(7) 0.66957(7) 0.38958(6) 0.0357(2) Uani 1 1 d . . . . .
N2 N 0.48329(10) 0.71629(10) 0.21530(7) 0.0590(4) Uani 1 1 d . . . . .
C1 C 0.30175(9) 0.66118(8) 0.38797(6) 0.0347(3) Uani 1 1 d . . . . .
C2 C 0.25343(9) 0.61492(9) 0.34362(7) 0.0375(3) Uani 1 1 d . . . . .
C3 C 0.16995(9) 0.61669(9) 0.35082(7) 0.0400(3) Uani 1 1 d . . . . .
H3 H 0.137106 0.585655 0.320718 0.048 Uiso 1 1 calc R U . . .
C4 C 0.13148(9) 0.66210(9) 0.40042(7) 0.0383(3) Uani 1 1 d . . . . .
C5 C 0.18030(9) 0.70846(9) 0.44329(7) 0.0370(3) Uani 1 1 d . . . . .
H5 H 0.156140 0.740287 0.476983 0.044 Uiso 1 1 calc R U . . .
C6 C 0.26428(9) 0.70874(8) 0.43738(6) 0.0344(3) Uani 1 1 d . . . . .
C7 C 0.32979(9) 0.74957(8) 0.47250(6) 0.0342(3) Uani 1 1 d . . . . .
C8 C 0.33394(9) 0.80463(8) 0.52545(7) 0.0367(3) Uani 1 1 d . . . . .
H8 H 0.285593 0.821037 0.546404 0.044 Uiso 1 1 calc R U . . .
C9 C 0.40786(9) 0.83561(9) 0.54777(7) 0.0378(3) Uani 1 1 d . . . . .
C10 C 0.47839(9) 0.80943(9) 0.51554(7) 0.0404(3) Uani 1 1 d . . . . .
H10 H 0.529171 0.831452 0.529870 0.049 Uiso 1 1 calc R U . . .
C11 C 0.47702(9) 0.75310(9) 0.46397(7) 0.0374(3) Uani 1 1 d . . . . .
C12 C 0.40105(9) 0.72335(8) 0.44156(6) 0.0344(3) Uani 1 1 d . . . . .
C13 C 0.28961(9) 0.56244(9) 0.29188(7) 0.0392(3) Uani 1 1 d . . . . .
C14 C 0.34905(10) 0.50473(10) 0.30969(7) 0.0465(4) Uani 1 1 d . . . . .
H14 H 0.370702 0.504468 0.353698 0.056 Uiso 1 1 calc R U . A .
C15 C 0.37713(11) 0.44770(10) 0.26430(8) 0.0487(4) Uani 1 1 d . . . . .
C16 C 0.34827(11) 0.45362(11) 0.19923(8) 0.0503(4) Uani 1 1 d . . . . .
H16 H 0.369000 0.416790 0.167278 0.060 Uiso 1 1 calc R U . . .
C17 C 0.29058(10) 0.51090(11) 0.17885(7) 0.0480(4) Uani 1 1 d . . . . .
C18 C 0.26153(10) 0.56484(10) 0.22656(7) 0.0423(3) Uani 1 1 d . . . . .
H18 H 0.221500 0.604205 0.214003 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4236(6) 0.3688(7) 0.2879(4) 0.0579(8) Uani 0.350(3) 1 d D U P A 1
C20 C 0.4346(7) 0.3615(5) 0.3639(3) 0.0723(17) Uani 0.350(3) 1 d D U P A 1
H20A H 0.465067 0.311414 0.374727 0.108 Uiso 0.350(3) 1 calc R U P A 1
H20B H 0.381292 0.359093 0.384198 0.108 Uiso 0.350(3) 1 calc R U P A 1
H20C H 0.464387 0.409514 0.380879 0.108 Uiso 0.350(3) 1 calc R U P A 1
C21 C 0.5069(6) 0.3693(7) 0.2567(4) 0.0694(19) Uani 0.350(3) 1 d D U P A 1
H21A H 0.500671 0.376781 0.208737 0.104 Uiso 0.350(3) 1 calc R U P A 1
H21B H 0.534315 0.316911 0.265955 0.104 Uiso 0.350(3) 1 calc R U P A 1
H21C H 0.539346 0.414473 0.275519 0.104 Uiso 0.350(3) 1 calc R U P A 1
C22 C 0.3778(8) 0.2926(7) 0.2626(5) 0.0644(19) Uani 0.350(3) 1 d D U P A 1
H22A H 0.370817 0.295840 0.214348 0.097 Uiso 0.350(3) 1 calc R U P A 1
H22B H 0.324569 0.290085 0.282964 0.097 Uiso 0.350(3) 1 calc R U P A 1
H22C H 0.408885 0.243107 0.274324 0.097 Uiso 0.350(3) 1 calc R U P A 1
C19B C 0.4362(6) 0.3794(6) 0.2808(4) 0.0579(8) Uani 0.386(3) 1 d D U P A 2
C20B C 0.3829(6) 0.3018(7) 0.2836(5) 0.072(2) Uani 0.386(3) 1 d D U P A 2
H20D H 0.337339 0.311766 0.312836 0.108 Uiso 0.386(3) 1 calc R U P A 2
H20E H 0.415274 0.255630 0.300785 0.108 Uiso 0.386(3) 1 calc R U P A 2
H20F H 0.362136 0.288603 0.239007 0.108 Uiso 0.386(3) 1 calc R U P A 2
C21B C 0.4778(6) 0.3921(5) 0.3486(4) 0.0701(17) Uani 0.386(3) 1 d D U P A 2
H21D H 0.510053 0.343303 0.360173 0.105 Uiso 0.386(3) 1 calc R U P A 2
H21E H 0.436639 0.400725 0.382110 0.105 Uiso 0.386(3) 1 calc R U P A 2
H21F H 0.513345 0.440258 0.346977 0.105 Uiso 0.386(3) 1 calc R U P A 2
C22B C 0.5023(6) 0.3680(6) 0.2294(4) 0.0689(18) Uani 0.386(3) 1 d D U P A 2
H22D H 0.534735 0.319279 0.240721 0.103 Uiso 0.386(3) 1 calc R U P A 2
H22E H 0.537394 0.416614 0.229351 0.103 Uiso 0.386(3) 1 calc R U P A 2
H22F H 0.476979 0.360840 0.185440 0.103 Uiso 0.386(3) 1 calc R U P A 2
C19C C 0.4361(9) 0.3805(9) 0.2910(6) 0.0579(8) Uani 0.179(3) 1 d D U P A 3
C20C C 0.3852(8) 0.3193(8) 0.3310(9) 0.070(2) Uani 0.179(3) 1 d D U P A 3
H20G H 0.359185 0.348383 0.367227 0.105 Uiso 0.179(3) 1 calc R U P A 3
H20H H 0.343622 0.294539 0.301826 0.105 Uiso 0.179(3) 1 calc R U P A 3
H20I H 0.420595 0.276039 0.349192 0.105 Uiso 0.179(3) 1 calc R U P A 3
C21C C 0.5030(9) 0.4180(9) 0.3353(8) 0.064(3) Uani 0.179(3) 1 d D U P A 3
H21G H 0.478551 0.448096 0.371733 0.095 Uiso 0.179(3) 1 calc R U P A 3
H21H H 0.537740 0.374031 0.353264 0.095 Uiso 0.179(3) 1 calc R U P A 3
H21I H 0.535695 0.455733 0.309092 0.095 Uiso 0.179(3) 1 calc R U P A 3
C22C C 0.4762(11) 0.3340(9) 0.2347(6) 0.070(2) Uani 0.179(3) 1 d D U P A 3
H22G H 0.434298 0.309435 0.205758 0.105 Uiso 0.179(3) 1 calc R U P A 3
H22H H 0.508998 0.372180 0.209081 0.105 Uiso 0.179(3) 1 calc R U P A 3
H22I H 0.511043 0.290478 0.253253 0.105 Uiso 0.179(3) 1 calc R U P A 3
C19D C 0.4250(13) 0.3700(13) 0.2923(10) 0.0579(8) Uani 0.085(3) 1 d D U P A 4
C20D C 0.3930(17) 0.3403(17) 0.3595(12) 0.058(3) Uani 0.085(3) 1 d D U P A 4
H20J H 0.336710 0.321936 0.353771 0.088 Uiso 0.085(3) 1 calc R U P A 4
H20K H 0.426473 0.294564 0.375951 0.088 Uiso 0.085(3) 1 calc R U P A 4
H20L H 0.395546 0.385658 0.391468 0.088 Uiso 0.085(3) 1 calc R U P A 4
C21D C 0.5127(13) 0.3985(15) 0.3017(16) 0.069(3) Uani 0.085(3) 1 d D U P A 4
H21M H 0.514860 0.445064 0.332570 0.104 Uiso 0.085(3) 1 calc R U P A 4
H21N H 0.545655 0.353248 0.319760 0.104 Uiso 0.085(3) 1 calc R U P A 4
H21O H 0.534001 0.415589 0.258966 0.104 Uiso 0.085(3) 1 calc R U P A 4
C22D C 0.4233(19) 0.2975(15) 0.2440(12) 0.066(3) Uani 0.085(3) 1 d D U P A 4
H22P H 0.367390 0.278392 0.237392 0.099 Uiso 0.085(3) 1 calc R U P A 4
H22Q H 0.444962 0.314933 0.201484 0.099 Uiso 0.085(3) 1 calc R U P A 4
H22R H 0.456616 0.252592 0.262278 0.099 Uiso 0.085(3) 1 calc R U P A 4
C23 C 0.2650(8) 0.5298(8) 0.1066(7) 0.0589(8) Uani 0.242(10) 1 d D U P B 1
C24 C 0.3177(11) 0.4799(12) 0.0595(12) 0.089(4) Uani 0.242(10) 1 d D U P B 1
H24A H 0.313119 0.421225 0.069944 0.133 Uiso 0.242(10) 1 calc R U P B 1
H24B H 0.374411 0.497095 0.064789 0.133 Uiso 0.242(10) 1 calc R U P B 1
H24C H 0.299220 0.489369 0.013646 0.133 Uiso 0.242(10) 1 calc R U P B 1
C25 C 0.1768(7) 0.5054(12) 0.1002(7) 0.084(3) Uani 0.242(10) 1 d D U P B 1
H25A H 0.154802 0.523441 0.057065 0.126 Uiso 0.242(10) 1 calc R U P B 1
H25B H 0.146311 0.531368 0.135584 0.126 Uiso 0.242(10) 1 calc R U P B 1
H25C H 0.172082 0.445479 0.103643 0.126 Uiso 0.242(10) 1 calc R U P B 1
C26 C 0.2779(11) 0.6200(8) 0.0867(5) 0.081(3) Uani 0.242(10) 1 d D U P B 1
H26A H 0.261815 0.627405 0.040070 0.122 Uiso 0.242(10) 1 calc R U P B 1
H26B H 0.335247 0.634364 0.092974 0.122 Uiso 0.242(10) 1 calc R U P B 1
H26C H 0.244864 0.655635 0.114385 0.122 Uiso 0.242(10) 1 calc R U P B 1
C23B C 0.2497(3) 0.5060(3) 0.1092(2) 0.0589(8) Uani 0.758(10) 1 d D U P B 2
C24B C 0.3020(3) 0.4600(4) 0.0595(4) 0.0784(13) Uani 0.758(10) 1 d D U P B 2
H24D H 0.304565 0.401599 0.071349 0.118 Uiso 0.758(10) 1 calc R U P B 2
H24E H 0.356899 0.483123 0.060442 0.118 Uiso 0.758(10) 1 calc R U P B 2
H24F H 0.278108 0.465831 0.014829 0.118 Uiso 0.758(10) 1 calc R U P B 2
C25B C 0.1700(2) 0.4599(4) 0.1135(2) 0.0774(12) Uani 0.758(10) 1 d D U P B 2
H25D H 0.142930 0.458831 0.069788 0.116 Uiso 0.758(10) 1 calc R U P B 2
H25E H 0.135111 0.487619 0.145147 0.116 Uiso 0.758(10) 1 calc R U P B 2
H25F H 0.180475 0.403440 0.128387 0.116 Uiso 0.758(10) 1 calc R U P B 2
C26B C 0.2352(5) 0.5933(3) 0.08309(18) 0.0963(16) Uani 0.758(10) 1 d D U P B 2
H26D H 0.287000 0.622578 0.081447 0.144 Uiso 0.758(10) 1 calc R U P B 2
H26E H 0.198731 0.622465 0.112631 0.144 Uiso 0.758(10) 1 calc R U P B 2
H26F H 0.210564 0.590623 0.038503 0.144 Uiso 0.758(10) 1 calc R U P B 2
C27 C 0.04027(10) 0.65431(10) 0.41104(8) 0.0460(3) Uani 1 1 d . . . . .
C28 C -0.00683(13) 0.63232(15) 0.34737(11) 0.0715(6) Uani 1 1 d . . . . .
H28A H 0.004072 0.673460 0.313258 0.107 Uiso 1 1 calc R U . . .
H28B H -0.065001 0.631391 0.356071 0.107 Uiso 1 1 calc R U . . .
H28C H 0.010261 0.578014 0.331973 0.107 Uiso 1 1 calc R U . . .
C29 C 0.02787(14) 0.58747(17) 0.46192(14) 0.0907(8) Uani 1 1 d . . . . .
H29A H -0.030253 0.580290 0.469012 0.136 Uiso 1 1 calc R U . . .
H29B H 0.054995 0.603049 0.503755 0.136 Uiso 1 1 calc R U . . .
H29C H 0.050842 0.535770 0.445945 0.136 Uiso 1 1 calc R U . . .
C30 C 0.00437(12) 0.73473(14) 0.43644(12) 0.0732(6) Uani 1 1 d . . . . .
H30A H 0.012938 0.778479 0.403972 0.110 Uiso 1 1 calc R U . . .
H30B H 0.031037 0.749619 0.478626 0.110 Uiso 1 1 calc R U . . .
H30C H -0.053875 0.727631 0.442989 0.110 Uiso 1 1 calc R U . . .
C31 C 0.41403(14) 0.89773(13) 0.60538(11) 0.0413(4) Uani 0.915(3) 1 d D U P C 1
C32 C 0.33211(14) 0.91105(13) 0.63814(10) 0.0590(6) Uani 0.915(3) 1 d D U P C 1
H32A H 0.293988 0.936217 0.606189 0.089 Uiso 0.915(3) 1 calc R U P C 1
H32B H 0.339392 0.947416 0.676514 0.089 Uiso 0.915(3) 1 calc R U P C 1
H32C H 0.310619 0.858012 0.652646 0.089 Uiso 0.915(3) 1 calc R U P C 1
C33 C 0.47397(17) 0.86669(14) 0.65852(10) 0.0682(7) Uani 0.915(3) 1 d D U P C 1
H33A H 0.527226 0.858698 0.639031 0.102 Uiso 0.915(3) 1 calc R U P C 1
H33B H 0.454684 0.814310 0.676244 0.102 Uiso 0.915(3) 1 calc R U P C 1
H33C H 0.478440 0.907154 0.694384 0.102 Uiso 0.915(3) 1 calc R U P C 1
C34 C 0.44374(13) 0.98064(11) 0.58026(9) 0.0486(4) Uani 0.915(3) 1 d D U P C 1
H34A H 0.495851 0.973377 0.558703 0.073 Uiso 0.915(3) 1 calc R U P C 1
H34B H 0.450491 1.018674 0.617631 0.073 Uiso 0.915(3) 1 calc R U P C 1
H34C H 0.403979 1.003137 0.548322 0.073 Uiso 0.915(3) 1 calc R U P C 1
C31B C 0.4233(11) 0.8889(12) 0.6039(10) 0.0413(4) Uani 0.085(3) 1 d D U P C 2
C32B C 0.3799(13) 0.9685(11) 0.5829(10) 0.057(3) Uani 0.085(3) 1 d D U P C 2
H32D H 0.384090 0.975848 0.534916 0.085 Uiso 0.085(3) 1 calc R U P C 2
H32E H 0.405310 1.015326 0.605814 0.085 Uiso 0.085(3) 1 calc R U P C 2
H32F H 0.322702 0.965158 0.594489 0.085 Uiso 0.085(3) 1 calc R U P C 2
C33B C 0.3809(13) 0.8540(12) 0.6641(9) 0.054(3) Uani 0.085(3) 1 d D U P C 2
H33D H 0.325212 0.838595 0.651549 0.082 Uiso 0.085(3) 1 calc R U P C 2
H33E H 0.380003 0.895578 0.699201 0.082 Uiso 0.085(3) 1 calc R U P C 2
H33F H 0.410271 0.805285 0.680267 0.082 Uiso 0.085(3) 1 calc R U P C 2
C34B C 0.5105(10) 0.9114(13) 0.6238(10) 0.057(3) Uani 0.085(3) 1 d D U P C 2
H34D H 0.534936 0.942997 0.588099 0.085 Uiso 0.085(3) 1 calc R U P C 2
H34E H 0.541832 0.861080 0.631776 0.085 Uiso 0.085(3) 1 calc R U P C 2
H34F H 0.510488 0.944622 0.664305 0.085 Uiso 0.085(3) 1 calc R U P C 2
C35 C 0.55285(9) 0.72210(9) 0.43432(7) 0.0384(3) Uani 1 1 d . . . . .
C36 C 0.60279(9) 0.77300(9) 0.39811(8) 0.0430(3) Uani 1 1 d . . . . .
H36 H 0.586686 0.828230 0.389966 0.052 Uiso 1 1 calc R U . . .
C37 C 0.67629(10) 0.74492(10) 0.37330(9) 0.0469(4) Uani 1 1 d . . . . .
C38 C 0.69855(10) 0.66441(10) 0.38703(9) 0.0465(4) Uani 1 1 d . . . . .
H38 H 0.748703 0.644864 0.371051 0.056 Uiso 1 1 calc R U . . .
C39 C 0.65069(9) 0.61073(9) 0.42325(7) 0.0415(3) Uani 1 1 d . . . . .
C40 C 0.57680(9) 0.64027(9) 0.44493(7) 0.0415(3) Uani 1 1 d . . . . .
H40 H 0.541640 0.604125 0.467500 0.050 Uiso 1 1 calc R U . A .
C41 C 0.7302(3) 0.8041(2) 0.3345(2) 0.0594(7) Uani 0.824(9) 1 d D U P D 1
C42 C 0.6794(2) 0.8595(2) 0.2882(2) 0.0695(10) Uani 0.824(9) 1 d D U P D 1
H42A H 0.715437 0.892658 0.261119 0.104 Uiso 0.824(9) 1 calc R U P D 1
H42B H 0.645440 0.895784 0.314582 0.104 Uiso 0.824(9) 1 calc R U P D 1
H42C H 0.644731 0.825282 0.259289 0.104 Uiso 0.824(9) 1 calc R U P D 1
C43 C 0.7762(3) 0.8576(3) 0.3851(2) 0.0871(12) Uani 0.824(9) 1 d D U P D 1
H43A H 0.813709 0.893820 0.362044 0.131 Uiso 0.824(9) 1 calc R U P D 1
H43B H 0.806878 0.822314 0.416066 0.131 Uiso 0.824(9) 1 calc R U P D 1
H43C H 0.737592 0.890904 0.409654 0.131 Uiso 0.824(9) 1 calc R U P D 1
C44 C 0.7904(5) 0.7563(6) 0.2928(3) 0.0853(15) Uani 0.824(9) 1 d D U P D 1
H44A H 0.760956 0.715936 0.265298 0.128 Uiso 0.824(9) 1 calc R U P D 1
H44B H 0.829345 0.727731 0.322020 0.128 Uiso 0.824(9) 1 calc R U P D 1
H44C H 0.819297 0.794509 0.264203 0.128 Uiso 0.824(9) 1 calc R U P D 1
C41B C 0.7438(13) 0.7999(10) 0.3456(11) 0.0594(7) Uani 0.176(9) 1 d D U P D 2
C42B C 0.7030(10) 0.8785(9) 0.3200(12) 0.071(3) Uani 0.176(9) 1 d D U P D 2
H42D H 0.739180 0.906615 0.289532 0.106 Uiso 0.176(9) 1 calc R U P D 2
H42E H 0.691539 0.914722 0.357336 0.106 Uiso 0.176(9) 1 calc R U P D 2
H42F H 0.652187 0.864409 0.296536 0.106 Uiso 0.176(9) 1 calc R U P D 2
C43B C 0.8072(11) 0.8199(13) 0.4002(9) 0.084(3) Uani 0.176(9) 1 d D U P D 2
H43D H 0.851971 0.850778 0.381124 0.126 Uiso 0.176(9) 1 calc R U P D 2
H43E H 0.827911 0.768721 0.419732 0.126 Uiso 0.176(9) 1 calc R U P D 2
H43F H 0.781978 0.853153 0.434616 0.126 Uiso 0.176(9) 1 calc R U P D 2
C44B C 0.785(3) 0.760(2) 0.2864(14) 0.067(4) Uani 0.176(9) 1 d D U P D 2
H44D H 0.743815 0.738710 0.255318 0.101 Uiso 0.176(9) 1 calc R U P D 2
H44E H 0.819929 0.714895 0.302029 0.101 Uiso 0.176(9) 1 calc R U P D 2
H44F H 0.818169 0.801266 0.264054 0.101 Uiso 0.176(9) 1 calc R U P D 2
C45 C 0.68401(11) 0.52546(11) 0.44234(9) 0.0536(4) Uani 1 1 d . . . . .
C46 C 0.75540(15) 0.53751(17) 0.49163(14) 0.0903(8) Uani 1 1 d . . . . .
H46A H 0.776003 0.483727 0.506015 0.135 Uiso 1 1 calc R U . . .
H46B H 0.737059 0.568381 0.530167 0.135 Uiso 1 1 calc R U . . .
H46C H 0.798671 0.568114 0.470142 0.135 Uiso 1 1 calc R U . . .
C47 C 0.71301(17) 0.47966(13) 0.38137(13) 0.0820(7) Uani 1 1 d . . . . .
H47A H 0.667632 0.472858 0.349646 0.123 Uiso 1 1 calc R U . . .
H47B H 0.733773 0.425490 0.394580 0.123 Uiso 1 1 calc R U . . .
H47C H 0.756241 0.511211 0.360703 0.123 Uiso 1 1 calc R U . . .
C48 C 0.62120(13) 0.47339(12) 0.47719(11) 0.0651(5) Uani 1 1 d . . . . .
H48A H 0.573411 0.466376 0.447993 0.098 Uiso 1 1 calc R U . . .
H48B H 0.605366 0.500896 0.518077 0.098 Uiso 1 1 calc R U . . .
H48C H 0.644416 0.419413 0.487907 0.098 Uiso 1 1 calc R U . . .
C49 C 0.60307(16) 0.58981(16) 0.22107(12) 0.0823(7) Uani 1 1 d . . . . .
H49A H 0.627232 0.617482 0.259864 0.123 Uiso 1 1 calc R U . A .
H49B H 0.645825 0.563188 0.195900 0.123 Uiso 1 1 calc R U . . .
H49C H 0.564323 0.548256 0.235599 0.123 Uiso 1 1 calc R U . . .
C50 C 0.62788(16) 0.7343(2) 0.12951(13) 0.1023(10) Uani 1 1 d . . . . .
H50A H 0.664975 0.699939 0.104301 0.153 Uiso 1 1 calc R U . . .
H50B H 0.658297 0.762858 0.164856 0.153 Uiso 1 1 calc R U . . .
H50C H 0.602090 0.774765 0.099895 0.153 Uiso 1 1 calc R U . . .
C51 C 0.5019(2) 0.6080(2) 0.09729(13) 0.1164(11) Uani 1 1 d . . . . .
H51A H 0.467876 0.644216 0.069617 0.175 Uiso 1 1 calc R U . . .
H51B H 0.468565 0.563786 0.115281 0.175 Uiso 1 1 calc R U . . .
H51C H 0.544716 0.584147 0.070469 0.175 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'
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
Ca1B Ca1 N2 74.3(2) . . ?
Ca1B Ca1 N1 83.5(2) . . ?
N2 Ca1 N1 122.80(5) . . ?
Ca1B Ca1 C49 96.3(2) . . ?
N2 Ca1 C49 65.79(6) . . ?
N1 Ca1 C49 170.64(6) . . ?
Ca1B Ca1 C35 151.3(2) . . ?
N2 Ca1 C35 119.25(6) . . ?
N1 Ca1 C35 67.90(4) . . ?
C49 Ca1 C35 112.28(7) . . ?
Ca1B Ca1 C40 147.6(2) . . ?
N2 Ca1 C40 138.06(6) . . ?
N1 Ca1 C40 75.42(4) . . ?
C49 Ca1 C40 100.64(6) . . ?
C35 Ca1 C40 26.53(4) . . ?
Ca1B Ca1 C14 39.5(2) . . ?
N2 Ca1 C14 112.90(6) . . ?
N1 Ca1 C14 69.36(4) . . ?
C49 Ca1 C14 104.59(7) . . ?
C35 Ca1 C14 124.64(4) . . ?
C40 Ca1 C14 108.89(4) . . ?
Ca1B Ca1 Si1 80.1(2) . . ?
N2 Ca1 Si1 30.12(4) . . ?
N1 Ca1 Si1 151.91(4) . . ?
C49 Ca1 Si1 36.01(5) . . ?
C35 Ca1 Si1 124.93(4) . . ?
C40 Ca1 Si1 128.17(4) . . ?
C14 Ca1 Si1 109.31(4) . . ?
Ca1B Ca1 C12 103.9(2) . . ?
N2 Ca1 C12 121.59(5) . . ?
N1 Ca1 C12 21.68(4) . . ?
C49 Ca1 C12 159.74(7) . . ?
C35 Ca1 C12 47.49(4) . . ?
C40 Ca1 C12 60.74(4) . . ?
C14 Ca1 C12 90.03(4) . . ?
Si1 Ca1 C12 150.14(3) . . ?
Ca1B Ca1 Si2 72.4(3) . . ?
N2 Ca1 Si2 24.60(9) . . ?
N1 Ca1 Si2 98.55(9) . . ?
C49 Ca1 Si2 90.26(9) . . ?
C35 Ca1 Si2 108.85(8) . . ?
C40 Ca1 Si2 134.42(8) . . ?
C14 Ca1 Si2 110.81(8) . . ?
Si1 Ca1 Si2 54.72(8) . . ?
C12 Ca1 Si2 97.67(8) . . ?
Ca1B Ca1 Si2B 72.7(3) . . ?
N2 Ca1 Si2B 23.56(19) . . ?
N1 Ca1 Si2B 99.62(19) . . ?
C49 Ca1 Si2B 89.20(19) . . ?
C35 Ca1 Si2B 109.15(17) . . ?
C40 Ca1 Si2B 134.55(17) . . ?
C14 Ca1 Si2B 111.23(16) . . ?
Si1 Ca1 Si2B 53.69(19) . . ?
C12 Ca1 Si2B 98.63(19) . . ?
Ca1 Ca1B N2 85.5(3) . . ?
Ca1 Ca1B N1 77.0(2) . . ?
N2 Ca1B N1 124.32(17) . . ?
Ca1 Ca1B C14 129.5(3) . . ?
N2 Ca1B C14 143.3(3) . . ?
N1 Ca1B C14 80.09(11) . . ?
Ca1 Ca1B C13 146.4(3) . . ?
N2 Ca1B C13 124.1(2) . . ?
N1 Ca1B C13 72.97(11) . . ?
C14 Ca1B C13 30.01(7) . . ?
Ca1 Ca1B C49 69.1(2) . . ?
N2 Ca1B C49 62.85(10) . . ?
N1 Ca1B C49 144.9(2) . . ?
C14 Ca1B C49 114.67(13) . . ?
C13 Ca1B C49 135.39(17) . . ?
Ca1 Ca1B C1 101.3(2) . . ?
N2 Ca1B C1 125.62(13) . . ?
N1 Ca1B C1 24.25(6) . . ?
C14 Ca1B C1 64.84(9) . . ?
C13 Ca1B C1 50.24(7) . . ?
C49 Ca1B C1 167.66(17) . . ?
Ca1 Ca1B Si1 85.7(2) . . ?
N2 Ca1B Si1 30.24(6) . . ?
N1 Ca1B Si1 151.4(2) . . ?
C14 Ca1B Si1 128.07(16) . . ?
C13 Ca1B Si1 127.80(18) . . ?
C49 Ca1B Si1 35.46(5) . . ?
C1 Ca1B Si1 155.04(12) . . ?
Ca1 Ca1B C15 130.4(3) . . ?
N2 Ca1B C15 126.09(18) . . ?
N1 Ca1B C15 104.48(14) . . ?
C14 Ca1B C15 25.06(6) . . ?
C13 Ca1B C15 47.36(9) . . ?
C49 Ca1B C15 90.95(10) . . ?
C1 Ca1B C15 89.76(12) . . ?
Si1 Ca1B C15 104.05(11) . . ?
Ca1 Ca1B Si2 94.7(3) . . ?
N2 Ca1B Si2 27.20(10) . . ?
N1 Ca1B Si2 101.89(13) . . ?
C14 Ca1B Si2 134.0(2) . . ?
C13 Ca1B Si2 105.88(16) . . ?
C49 Ca1B Si2 90.04(12) . . ?
C1 Ca1B Si2 98.67(12) . . ?
Si1 Ca1B Si2 56.62(10) . . ?
C15 Ca1B Si2 131.58(19) . . ?
Ca1 Ca1B Si2B 94.4(3) . . ?
N2 Ca1B Si2B 26.1(2) . . ?
N1 Ca1B Si2B 102.9(2) . . ?
C14 Ca1B Si2B 134.5(3) . . ?
C13 Ca1B Si2B 106.6(2) . . ?
C49 Ca1B Si2B 88.9(2) . . ?
C1 Ca1B Si2B 99.8(2) . . ?
Si1 Ca1B Si2B 55.5(2) . . ?
C15 Ca1B Si2B 131.4(2) . . ?
N2 Si1 C51 115.40(14) . . ?
N2 Si1 C50 115.82(13) . . ?
C51 Si1 C50 106.48(15) . . ?
N2 Si1 C49 106.04(9) . . ?
C51 Si1 C49 105.32(15) . . ?
C50 Si1 C49 107.00(12) . . ?
N2 Si1 Ca1B 40.94(8) . . ?
C51 Si1 Ca1B 105.58(15) . . ?
C50 Si1 Ca1B 147.13(15) . . ?
C49 Si1 Ca1B 70.85(10) . . ?
N2 Si1 Ca1 42.55(5) . . ?
C51 Si1 Ca1 118.90(11) . . ?
C50 Si1 Ca1 134.58(10) . . ?
C49 Si1 Ca1 64.16(7) . . ?
Ca1B Si1 Ca1 14.20(10) . . ?
N2 Si2 C53 112.2(3) . . ?
N2 Si2 C52 109.9(3) . . ?
C53 Si2 C52 106.0(3) . . ?
N2 Si2 C54 115.0(3) . . ?
C53 Si2 C54 107.4(4) . . ?
C52 Si2 C54 105.7(3) . . ?
N2 Si2 Ca1B 35.49(12) . . ?
C53 Si2 Ca1B 119.3(3) . . ?
C52 Si2 Ca1B 74.69(19) . . ?
C54 Si2 Ca1B 131.3(3) . . ?
N2 Si2 Ca1 33.20(11) . . ?
C53 Si2 Ca1 106.9(2) . . ?
C52 Si2 Ca1 80.84(19) . . ?
C54 Si2 Ca1 141.5(3) . . ?
Ca1B Si2 Ca1 12.94(9) . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
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 . . ?
N2 Si2B C53B 114.9(7) . . ?
N2 Si2B C52B 109.3(6) . . ?
C53B Si2B C52B 105.9(7) . . ?
N2 Si2B C54B 113.0(7) . . ?
C53B Si2B C54B 105.6(7) . . ?
C52B Si2B C54B 107.7(8) . . ?
N2 Si2B Ca1B 34.6(2) . . ?
C53B Si2B Ca1B 141.5(6) . . ?
C52B Si2B Ca1B 78.5(5) . . ?
C54B Si2B Ca1B 109.4(6) . . ?
N2 Si2B Ca1 32.3(2) . . ?
C53B Si2B Ca1 129.1(6) . . ?
C52B Si2B Ca1 77.1(4) . . ?
C54B Si2B Ca1 122.2(6) . . ?
Ca1B Si2B Ca1 12.93(10) . . ?
Si2B C52B H52D 109.5 . . ?
Si2B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
Si2B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
Si2B C53B H53D 109.5 . . ?
Si2B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
Si2B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
Si2B C54B H54D 109.5 . . ?
Si2B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
Si2B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C12 N1 C1 104.23(11) . . ?
C12 N1 Ca1 120.85(9) . . ?
C1 N1 Ca1 131.72(9) . . ?
C12 N1 Ca1B 138.86(17) . . ?
C1 N1 Ca1B 112.26(16) . . ?
Ca1 N1 Ca1B 19.49(13) . . ?
Si1 N2 Si2B 128.6(3) . . ?
Si1 N2 Si2 130.48(16) . . ?
Si1 N2 Ca1B 108.82(11) . . ?
Si2B N2 Ca1B 119.3(3) . . ?
Si2 N2 Ca1B 117.31(18) . . ?
Si1 N2 Ca1 107.33(8) . . ?
Si2B N2 Ca1 124.1(3) . . ?
Si2 N2 Ca1 122.19(16) . . ?
Ca1B N2 Ca1 20.25(14) . . ?
N1 C1 C2 128.15(12) . . ?
N1 C1 C6 112.39(12) . . ?
C2 C1 C6 119.44(13) . . ?
N1 C1 Ca1B 43.49(12) . . ?
C2 C1 Ca1B 86.15(13) . . ?
C6 C1 Ca1B 151.07(14) . . ?
C3 C2 C1 118.15(12) . . ?
C3 C2 C13 120.12(13) . . ?
C1 C2 C13 121.68(13) . . ?
C2 C3 C4 123.40(14) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.59(13) . . ?
C5 C4 C27 120.98(13) . . ?
C3 C4 C27 121.18(13) . . ?
C4 C5 C6 120.72(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.68(13) . . ?
C5 C6 C7 134.04(12) . . ?
C1 C6 C7 105.28(12) . . ?
C8 C7 C12 120.48(13) . . ?
C8 C7 C6 134.08(13) . . ?
C12 C7 C6 105.43(11) . . ?
C9 C8 C7 120.65(13) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 117.98(13) . . ?
C8 C9 C31B 127.7(7) . . ?
C10 C9 C31B 114.2(7) . . ?
C8 C9 C31 121.71(14) . . ?
C10 C9 C31 120.31(15) . . ?
C11 C10 C9 123.11(14) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C11 C12 117.83(13) . . ?
C10 C11 C35 121.81(14) . . ?
C12 C11 C35 120.33(13) . . ?
N1 C12 C11 127.41(12) . . ?
N1 C12 C7 112.67(12) . . ?
C11 C12 C7 119.91(12) . . ?
N1 C12 Ca1 37.47(6) . . ?
C11 C12 Ca1 91.20(8) . . ?
C7 C12 Ca1 147.00(10) . . ?
C18 C13 C14 118.66(13) . . ?
C18 C13 C2 121.44(14) . . ?
C14 C13 C2 119.72(13) . . ?
C18 C13 Ca1B 105.23(13) . . ?
C14 C13 Ca1B 68.63(12) . . ?
C2 C13 Ca1B 99.27(12) . . ?
C15 C14 C13 121.37(14) . . ?
C15 C14 Ca1B 102.50(13) . . ?
C13 C14 Ca1B 81.36(13) . . ?
C15 C14 Ca1 104.67(12) . . ?
C13 C14 Ca1 89.45(10) . . ?
Ca1B C14 Ca1 11.00(10) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
Ca1B C14 H14 86.1 . . ?
Ca1 C14 H14 75.6 . . ?
C16 C15 C14 117.69(15) . . ?
C16 C15 C19B 117.7(3) . . ?
C14 C15 C19B 124.6(3) . . ?
C16 C15 C19C 125.1(5) . . ?
C14 C15 C19C 117.2(5) . . ?
C16 C15 C19 119.9(4) . . ?
C14 C15 C19 121.0(4) . . ?
C16 C15 C19D 123.2(7) . . ?
C14 C15 C19D 117.9(7) . . ?
C16 C15 Ca1B 101.39(14) . . ?
C14 C15 Ca1B 52.44(11) . . ?
C19B C15 Ca1B 115.6(4) . . ?
C19C C15 Ca1B 112.9(5) . . ?
C19 C15 Ca1B 123.4(4) . . ?
C19D C15 Ca1B 121.1(7) . . ?
C17 C16 C15 122.96(14) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 117.49(14) . . ?
C16 C17 C23 125.9(5) . . ?
C18 C17 C23 115.9(5) . . ?
C16 C17 C23B 121.06(19) . . ?
C18 C17 C23B 120.7(2) . . ?
C13 C18 C17 121.71(15) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C21 C19 C22 108.0(8) . . ?
C21 C19 C20 108.9(7) . . ?
C22 C19 C20 108.3(7) . . ?
C21 C19 C15 108.1(7) . . ?
C22 C19 C15 109.2(8) . . ?
C20 C19 C15 114.2(7) . . ?
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 . . ?
C15 C19B C21B 111.8(7) . . ?
C15 C19B C22B 113.9(6) . . ?
C21B C19B C22B 108.1(7) . . ?
C15 C19B C20B 104.1(7) . . ?
C21B C19B C20B 108.8(7) . . ?
C22B C19B C20B 110.0(8) . . ?
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 . . ?
C22C C19C C21C 108.2(10) . . ?
C22C C19C C20C 108.7(11) . . ?
C21C C19C C20C 110.2(10) . . ?
C22C C19C C15 111.7(10) . . ?
C21C C19C C15 111.1(10) . . ?
C20C C19C C15 107.0(9) . . ?
C19C C20C H20G 109.5 . . ?
C19C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C19C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C19C C21C H21G 109.5 . . ?
C19C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C19C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C19C C22C H22G 109.5 . . ?
C19C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C19C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21D C19D C22D 108.4(12) . . ?
C21D C19D C20D 109.1(12) . . ?
C22D C19D C20D 108.5(12) . . ?
C21D C19D C15 105.3(15) . . ?
C22D C19D C15 112.7(15) . . ?
C20D C19D C15 112.6(15) . . ?
C19D C20D H20J 109.5 . . ?
C19D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C19D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C19D C21D H21M 109.5 . . ?
C19D C21D H21N 109.5 . . ?
H21M C21D H21N 109.5 . . ?
C19D C21D H21O 109.5 . . ?
H21M C21D H21O 109.5 . . ?
H21N C21D H21O 109.5 . . ?
C19D C22D H22P 109.5 . . ?
C19D C22D H22Q 109.5 . . ?
H22P C22D H22Q 109.5 . . ?
C19D C22D H22R 109.5 . . ?
H22P C22D H22R 109.5 . . ?
H22Q C22D H22R 109.5 . . ?
C25 C23 C26 111.6(9) . . ?
C25 C23 C24 111.4(10) . . ?
C26 C23 C24 105.0(9) . . ?
C25 C23 C17 105.7(9) . . ?
C26 C23 C17 113.7(9) . . ?
C24 C23 C17 109.5(13) . . ?
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 . . ?
C25B C23B C26B 110.4(3) . . ?
C25B C23B C24B 107.4(3) . . ?
C26B C23B C24B 108.2(4) . . ?
C25B C23B C17 109.4(3) . . ?
C26B C23B C17 109.0(3) . . ?
C24B C23B C17 112.3(4) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29 C27 C28 109.20(18) . . ?
C29 C27 C30 109.09(18) . . ?
C28 C27 C30 106.79(16) . . ?
C29 C27 C4 107.68(14) . . ?
C28 C27 C4 112.55(14) . . ?
C30 C27 C4 111.48(14) . . ?
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 108.53(19) . . ?
C34 C31 C32 108.18(17) . . ?
C33 C31 C32 107.82(19) . . ?
C34 C31 C9 110.13(16) . . ?
C33 C31 C9 110.09(16) . . ?
C32 C31 C9 112.00(17) . . ?
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 C33B 109.0(13) . . ?
C9 C31B C34B 119.9(14) . . ?
C33B C31B C34B 109.0(13) . . ?
C9 C31B C32B 102.5(13) . . ?
C33B C31B C32B 108.3(13) . . ?
C34B C31B C32B 107.5(13) . . ?
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 . . ?
C36 C35 C40 118.51(13) . . ?
C36 C35 C11 121.69(13) . . ?
C40 C35 C11 119.76(13) . . ?
C36 C35 Ca1 92.25(10) . . ?
C40 C35 Ca1 80.88(9) . . ?
C11 C35 Ca1 98.62(9) . . ?
C35 C36 C37 121.61(14) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 117.67(14) . . ?
C38 C37 C41 122.64(19) . . ?
C36 C37 C41 119.65(19) . . ?
C38 C37 C41B 115.4(6) . . ?
C36 C37 C41B 125.4(7) . . ?
C37 C38 C39 123.03(14) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 117.39(14) . . ?
C40 C39 C45 122.92(14) . . ?
C38 C39 C45 119.49(14) . . ?
C39 C40 C35 121.69(14) . . ?
C39 C40 Ca1 99.93(10) . . ?
C35 C40 Ca1 72.60(9) . . ?
C39 C40 H40 119.2 . . ?
C35 C40 H40 119.2 . . ?
Ca1 C40 H40 97.5 . . ?
C43 C41 C44 109.8(4) . . ?
C43 C41 C42 109.2(3) . . ?
C44 C41 C42 108.3(3) . . ?
C43 C41 C37 107.5(3) . . ?
C44 C41 C37 110.7(5) . . ?
C42 C41 C37 111.3(3) . . ?
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 C44B 106.8(12) . . ?
C42B C41B C43B 110.6(12) . . ?
C44B C41B C43B 110.0(12) . . ?
C42B C41B C37 106.9(13) . . ?
C44B C41B C37 112(2) . . ?
C43B C41B C37 110.4(14) . . ?
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 . . ?
C48 C45 C47 109.34(17) . . ?
C48 C45 C46 106.93(18) . . ?
C47 C45 C46 109.56(19) . . ?
C48 C45 C39 111.97(14) . . ?
C47 C45 C39 110.79(15) . . ?
C46 C45 C39 108.14(16) . . ?
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 Ca1 79.83(7) . . ?
Si1 C49 Ca1B 73.68(10) . . ?
Ca1 C49 Ca1B 14.56(9) . . ?
Si1 C49 H49A 109.5 . . ?
Ca1 C49 H49A 68.3 . . ?
Ca1B C49 H49A 82.9 . . ?
Si1 C49 H49B 109.5 . . ?
Ca1 C49 H49B 170.4 . . ?
Ca1B C49 H49B 164.4 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
Ca1 C49 H49C 63.9 . . ?
Ca1B C49 H49C 56.1 . . ?
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 . . ?
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 Ca1B 0.781(5) . ?
Ca1 N2 2.2502(15) . ?
Ca1 N1 2.2820(12) . ?
Ca1 C49 2.904(2) . ?
Ca1 C35 2.9985(17) . ?
Ca1 C40 3.1026(17) . ?
Ca1 C14 3.1592(19) . ?
Ca1 Si1 3.1765(6) . ?
Ca1 C12 3.2203(14) . ?
Ca1 Si2 3.477(5) . ?
Ca1 Si2B 3.483(12) . ?
Ca1B N2 2.173(3) . ?
Ca1B N1 2.326(3) . ?
Ca1B C14 2.604(5) . ?
Ca1B C13 2.764(6) . ?
Ca1B C49 3.089(4) . ?
Ca1B C1 3.129(3) . ?
Ca1B Si1 3.139(3) . ?
Ca1B C15 3.206(5) . ?
Ca1B Si2 3.326(6) . ?
Ca1B Si2B 3.335(13) . ?
Si1 N2 1.6699(16) . ?
Si1 C51 1.860(3) . ?
Si1 C50 1.864(2) . ?
Si1 C49 1.897(2) . ?
Si2 N2 1.711(6) . ?
Si2 C53 1.848(5) . ?
Si2 C52 1.858(5) . ?
Si2 C54 1.867(5) . ?
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 . ?
Si2B N2 1.681(14) . ?
Si2B C53B 1.850(8) . ?
Si2B C52B 1.853(8) . ?
Si2B C54B 1.868(8) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
N1 C12 1.3855(18) . ?
N1 C1 1.3887(19) . ?
C1 C2 1.404(2) . ?
C1 C6 1.4161(18) . ?
C2 C3 1.389(2) . ?
C2 C13 1.4853(19) . ?
C3 C4 1.408(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 C27 1.530(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(2) . ?
C7 C8 1.3952(19) . ?
C7 C12 1.4105(19) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(2) . ?
C9 C31B 1.45(2) . ?
C9 C31 1.542(3) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(2) . ?
C11 C35 1.488(2) . ?
C13 C18 1.388(2) . ?
C13 C14 1.398(2) . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 C19B 1.511(11) . ?
C15 C19C 1.552(17) . ?
C15 C19 1.563(12) . ?
C15 C19D 1.59(2) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(2) . ?
C17 C23 1.540(14) . ?
C17 C23B 1.548(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.526(9) . ?
C19 C22 1.532(8) . ?
C19 C20 1.546(8) . ?
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 1.530(8) . ?
C19B C22B 1.534(8) . ?
C19B C20B 1.540(8) . ?
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 . ?
C19C C22C 1.529(9) . ?
C19C C21C 1.531(9) . ?
C19C C20C 1.542(9) . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C19D C21D 1.529(10) . ?
C19D C22D 1.530(10) . ?
C19D C20D 1.546(10) . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C21D H21M 0.9800 . ?
C21D H21N 0.9800 . ?
C21D H21O 0.9800 . ?
C22D H22P 0.9800 . ?
C22D H22Q 0.9800 . ?
C22D H22R 0.9800 . ?
C23 C25 1.512(9) . ?
C23 C26 1.536(9) . ?
C23 C24 1.537(8) . ?
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 . ?
C23B C25B 1.518(4) . ?
C23B C26B 1.531(5) . ?
C23B C24B 1.534(4) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C29 1.513(3) . ?
C27 C28 1.529(3) . ?
C27 C30 1.529(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 1.526(3) . ?
C31 C33 1.528(3) . ?
C31 C32 1.534(3) . ?
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 C33B 1.528(10) . ?
C31B C34B 1.528(10) . ?
C31B C32B 1.534(10) . ?
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 C36 1.388(2) . ?
C35 C40 1.403(2) . ?
C36 C37 1.400(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(2) . ?
C37 C41 1.537(5) . ?
C37 C41B 1.54(2) . ?
C38 C39 1.396(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(2) . ?
C39 C45 1.538(2) . ?
C40 H40 0.9500 . ?
C41 C43 1.530(4) . ?
C41 C44 1.530(3) . ?
C41 C42 1.534(4) . ?
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 1.529(10) . ?
C41B C44B 1.534(9) . ?
C41B C43B 1.536(10) . ?
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 C48 1.523(3) . ?
C45 C47 1.526(3) . ?
C45 C46 1.537(3) . ?
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 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ca1 Ca1B N2 126.78(9) . . . . ?
C49 Ca1 Ca1B N2 -62.64(10) . . . . ?
C35 Ca1 Ca1B N2 122.9(4) . . . . ?
C40 Ca1 Ca1B N2 176.0(3) . . . . ?
C14 Ca1 Ca1B N2 -168.0(3) . . . . ?
Si1 Ca1 Ca1B N2 -30.33(5) . . . . ?
C12 Ca1 Ca1B N2 119.41(8) . . . . ?
Si2 Ca1 Ca1B N2 25.63(10) . . . . ?
Si2B Ca1 Ca1B N2 24.5(2) . . . . ?
N2 Ca1 Ca1B N1 -126.78(9) . . . . ?
C49 Ca1 Ca1B N1 170.58(6) . . . . ?
C35 Ca1 Ca1B N1 -3.9(5) . . . . ?
C40 Ca1 Ca1B N1 49.3(4) . . . . ?
C14 Ca1 Ca1B N1 65.2(3) . . . . ?
Si1 Ca1 Ca1B N1 -157.11(7) . . . . ?
C12 Ca1 Ca1B N1 -7.37(10) . . . . ?
Si2 Ca1 Ca1B N1 -101.15(12) . . . . ?
Si2B Ca1 Ca1B N1 -102.2(2) . . . . ?
N2 Ca1 Ca1B C14 168.0(3) . . . . ?
N1 Ca1 Ca1B C14 -65.2(3) . . . . ?
C49 Ca1 Ca1B C14 105.4(3) . . . . ?
C35 Ca1 Ca1B C14 -69.1(6) . . . . ?
C40 Ca1 Ca1B C14 -16.0(6) . . . . ?
Si1 Ca1 Ca1B C14 137.7(3) . . . . ?
C12 Ca1 Ca1B C14 -72.6(3) . . . . ?
Si2 Ca1 Ca1B C14 -166.4(3) . . . . ?
Si2B Ca1 Ca1B C14 -167.5(4) . . . . ?
N2 Ca1 Ca1B C13 -153.9(5) . . . . ?
N1 Ca1 Ca1B C13 -27.1(5) . . . . ?
C49 Ca1 Ca1B C13 143.5(5) . . . . ?
C35 Ca1 Ca1B C13 -31.0(9) . . . . ?
C40 Ca1 Ca1B C13 22.2(8) . . . . ?
C14 Ca1 Ca1B C13 38.1(3) . . . . ?
Si1 Ca1 Ca1B C13 175.8(5) . . . . ?
C12 Ca1 Ca1B C13 -34.5(5) . . . . ?
Si2 Ca1 Ca1B C13 -128.3(5) . . . . ?
Si2B Ca1 Ca1B C13 -129.3(6) . . . . ?
N2 Ca1 Ca1B C49 62.64(10) . . . . ?
N1 Ca1 Ca1B C49 -170.58(6) . . . . ?
C35 Ca1 Ca1B C49 -174.5(5) . . . . ?
C40 Ca1 Ca1B C49 -121.3(4) . . . . ?
C14 Ca1 Ca1B C49 -105.4(3) . . . . ?
Si1 Ca1 Ca1B C49 32.31(8) . . . . ?
C12 Ca1 Ca1B C49 -177.95(11) . . . . ?
Si2 Ca1 Ca1B C49 88.27(12) . . . . ?
Si2B Ca1 Ca1B C49 87.2(2) . . . . ?
N2 Ca1 Ca1B C1 -125.44(16) . . . . ?
N1 Ca1 Ca1B C1 1.33(9) . . . . ?
C49 Ca1 Ca1B C1 171.91(9) . . . . ?
C35 Ca1 Ca1B C1 -2.5(6) . . . . ?
C40 Ca1 Ca1B C1 50.6(5) . . . . ?
C14 Ca1 Ca1B C1 66.6(2) . . . . ?
Si1 Ca1 Ca1B C1 -155.77(15) . . . . ?
C12 Ca1 Ca1B C1 -6.03(18) . . . . ?
Si2 Ca1 Ca1B C1 -99.82(16) . . . . ?
Si2B Ca1 Ca1B C1 -100.9(2) . . . . ?
N2 Ca1 Ca1B Si1 30.33(5) . . . . ?
N1 Ca1 Ca1B Si1 157.11(7) . . . . ?
C49 Ca1 Ca1B Si1 -32.31(8) . . . . ?
C35 Ca1 Ca1B Si1 153.2(4) . . . . ?
C40 Ca1 Ca1B Si1 -153.6(3) . . . . ?
C14 Ca1 Ca1B Si1 -137.7(3) . . . . ?
C12 Ca1 Ca1B Si1 149.74(5) . . . . ?
Si2 Ca1 Ca1B Si1 55.96(10) . . . . ?
Si2B Ca1 Ca1B Si1 54.9(2) . . . . ?
N2 Ca1 Ca1B C15 135.1(3) . . . . ?
N1 Ca1 Ca1B C15 -98.1(3) . . . . ?
C49 Ca1 Ca1B C15 72.5(3) . . . . ?
C35 Ca1 Ca1B C15 -102.0(5) . . . . ?
C40 Ca1 Ca1B C15 -48.8(5) . . . . ?
C14 Ca1 Ca1B C15 -32.88(17) . . . . ?
Si1 Ca1 Ca1B C15 104.8(3) . . . . ?
C12 Ca1 Ca1B C15 -105.5(2) . . . . ?
Si2 Ca1 Ca1B C15 160.7(3) . . . . ?
Si2B Ca1 Ca1B C15 159.7(4) . . . . ?
N2 Ca1 Ca1B Si2 -25.63(10) . . . . ?
N1 Ca1 Ca1B Si2 101.15(12) . . . . ?
C49 Ca1 Ca1B Si2 -88.27(12) . . . . ?
C35 Ca1 Ca1B Si2 97.3(5) . . . . ?
C40 Ca1 Ca1B Si2 150.4(3) . . . . ?
C14 Ca1 Ca1B Si2 166.4(3) . . . . ?
Si1 Ca1 Ca1B Si2 -55.96(10) . . . . ?
C12 Ca1 Ca1B Si2 93.78(12) . . . . ?
N2 Ca1 Ca1B Si2B -24.5(2) . . . . ?
N1 Ca1 Ca1B Si2B 102.2(2) . . . . ?
C49 Ca1 Ca1B Si2B -87.2(2) . . . . ?
C35 Ca1 Ca1B Si2B 98.4(5) . . . . ?
C40 Ca1 Ca1B Si2B 151.5(4) . . . . ?
C14 Ca1 Ca1B Si2B 167.5(4) . . . . ?
Si1 Ca1 Ca1B Si2B -54.9(2) . . . . ?
C12 Ca1 Ca1B Si2B 94.9(2) . . . . ?
C51 Si1 N2 Si2B -74.2(5) . . . . ?
C50 Si1 N2 Si2B 51.1(5) . . . . ?
C49 Si1 N2 Si2B 169.6(4) . . . . ?
Ca1B Si1 N2 Si2B -158.8(5) . . . . ?
Ca1 Si1 N2 Si2B 179.9(5) . . . . ?
C51 Si1 N2 Si2 -73.5(3) . . . . ?
C50 Si1 N2 Si2 51.8(3) . . . . ?
C49 Si1 N2 Si2 170.3(2) . . . . ?
Ca1B Si1 N2 Si2 -158.1(3) . . . . ?
Ca1 Si1 N2 Si2 -179.4(3) . . . . ?
C51 Si1 N2 Ca1B 84.6(2) . . . . ?
C50 Si1 N2 Ca1B -150.0(2) . . . . ?
C49 Si1 N2 Ca1B -31.5(2) . . . . ?
Ca1 Si1 N2 Ca1B -21.26(15) . . . . ?
C51 Si1 N2 Ca1 105.89(14) . . . . ?
C50 Si1 N2 Ca1 -128.76(11) . . . . ?
C49 Si1 N2 Ca1 -10.27(14) . . . . ?
Ca1B Si1 N2 Ca1 21.26(15) . . . . ?
C53B Si2B N2 Si1 -55.5(8) . . . . ?
C52B Si2B N2 Si1 -174.4(5) . . . . ?
C54B Si2B N2 Si1 65.8(8) . . . . ?
Ca1B Si2B N2 Si1 156.9(5) . . . . ?
Ca1 Si2B N2 Si1 -179.9(5) . . . . ?
C53B Si2B N2 Ca1B 147.6(6) . . . . ?
C52B Si2B N2 Ca1B 28.7(8) . . . . ?
C54B Si2B N2 Ca1B -91.1(7) . . . . ?
Ca1 Si2B N2 Ca1B 23.17(18) . . . . ?
C53B Si2B N2 Ca1 124.4(6) . . . . ?
C52B Si2B N2 Ca1 5.5(8) . . . . ?
C54B Si2B N2 Ca1 -114.3(6) . . . . ?
Ca1B Si2B N2 Ca1 -23.17(18) . . . . ?
C53 Si2 N2 Si1 -93.5(3) . . . . ?
C52 Si2 N2 Si1 148.8(2) . . . . ?
C54 Si2 N2 Si1 29.7(4) . . . . ?
Ca1B Si2 N2 Si1 156.6(3) . . . . ?
Ca1 Si2 N2 Si1 179.3(3) . . . . ?
C53 Si2 N2 Ca1B 109.8(3) . . . . ?
C52 Si2 N2 Ca1B -7.8(4) . . . . ?
C54 Si2 N2 Ca1B -126.9(4) . . . . ?
Ca1 Si2 N2 Ca1B 22.69(16) . . . . ?
C53 Si2 N2 Ca1 87.1(3) . . . . ?
C52 Si2 N2 Ca1 -30.5(4) . . . . ?
C54 Si2 N2 Ca1 -149.6(3) . . . . ?
Ca1B Si2 N2 Ca1 -22.69(16) . . . . ?
C12 N1 C1 C2 178.40(14) . . . . ?
Ca1 N1 C1 C2 19.2(2) . . . . ?
Ca1B N1 C1 C2 17.8(2) . . . . ?
C12 N1 C1 C6 0.36(15) . . . . ?
Ca1 N1 C1 C6 -158.83(10) . . . . ?
Ca1B N1 C1 C6 -160.26(12) . . . . ?
C12 N1 C1 Ca1B 160.62(16) . . . . ?
Ca1 N1 C1 Ca1B 1.42(10) . . . . ?
N1 C1 C2 C3 -178.96(13) . . . . ?
C6 C1 C2 C3 -1.1(2) . . . . ?
Ca1B C1 C2 C3 -166.81(14) . . . . ?
N1 C1 C2 C13 3.5(2) . . . . ?
C6 C1 C2 C13 -178.54(13) . . . . ?
Ca1B C1 C2 C13 15.70(14) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C13 C2 C3 C4 177.21(13) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C3 C4 C27 -173.05(14) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C27 C4 C5 C6 173.55(13) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C7 179.33(14) . . . . ?
N1 C1 C6 C5 179.75(12) . . . . ?
C2 C1 C6 C5 1.5(2) . . . . ?
Ca1B C1 C6 C5 151.0(2) . . . . ?
N1 C1 C6 C7 -0.21(15) . . . . ?
C2 C1 C6 C7 -178.43(12) . . . . ?
Ca1B C1 C6 C7 -28.9(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C1 C6 C7 C8 179.49(15) . . . . ?
C5 C6 C7 C12 -179.99(15) . . . . ?
C1 C6 C7 C12 -0.04(14) . . . . ?
C12 C7 C8 C9 1.2(2) . . . . ?
C6 C7 C8 C9 -178.31(15) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C7 C8 C9 C31B -176.1(9) . . . . ?
C7 C8 C9 C31 178.89(14) . . . . ?
C8 C9 C10 C11 -1.5(2) . . . . ?
C31B C9 C10 C11 174.8(8) . . . . ?
C31 C9 C10 C11 179.27(15) . . . . ?
C9 C10 C11 C12 2.4(2) . . . . ?
C9 C10 C11 C35 -175.43(13) . . . . ?
C1 N1 C12 C11 -179.37(13) . . . . ?
Ca1 N1 C12 C11 -17.35(19) . . . . ?
Ca1B N1 C12 C11 -27.2(3) . . . . ?
C1 N1 C12 C7 -0.39(15) . . . . ?
Ca1 N1 C12 C7 161.62(9) . . . . ?
Ca1B N1 C12 C7 151.78(17) . . . . ?
C1 N1 C12 Ca1 -162.01(14) . . . . ?
Ca1B N1 C12 Ca1 -9.84(14) . . . . ?
C10 C11 C12 N1 177.47(13) . . . . ?
C35 C11 C12 N1 -4.7(2) . . . . ?
C10 C11 C12 C7 -1.4(2) . . . . ?
C35 C11 C12 C7 176.40(12) . . . . ?
C10 C11 C12 Ca1 167.01(12) . . . . ?
C35 C11 C12 Ca1 -15.15(13) . . . . ?
C8 C7 C12 N1 -179.33(12) . . . . ?
C6 C7 C12 N1 0.27(15) . . . . ?
C8 C7 C12 C11 -0.3(2) . . . . ?
C6 C7 C12 C11 179.34(12) . . . . ?
C8 C7 C12 Ca1 -158.71(12) . . . . ?
C6 C7 C12 Ca1 20.9(2) . . . . ?
C3 C2 C13 C18 50.2(2) . . . . ?
C1 C2 C13 C18 -132.35(16) . . . . ?
C3 C2 C13 C14 -124.87(17) . . . . ?
C1 C2 C13 C14 52.6(2) . . . . ?
C3 C2 C13 Ca1B 164.52(14) . . . . ?
C1 C2 C13 Ca1B -18.04(16) . . . . ?
C18 C13 C14 C15 -3.2(3) . . . . ?
C2 C13 C14 C15 171.97(16) . . . . ?
Ca1B C13 C14 C15 -99.42(19) . . . . ?
C18 C13 C14 Ca1B 96.18(16) . . . . ?
C2 C13 C14 Ca1B -88.61(16) . . . . ?
C18 C13 C14 Ca1 103.66(14) . . . . ?
C2 C13 C14 Ca1 -81.13(14) . . . . ?
Ca1B C13 C14 Ca1 7.48(8) . . . . ?
C13 C14 C15 C16 4.4(3) . . . . ?
Ca1B C14 C15 C16 -83.0(2) . . . . ?
Ca1 C14 C15 C16 -94.07(17) . . . . ?
C13 C14 C15 C19B -175.1(4) . . . . ?
Ca1B C14 C15 C19B 97.5(4) . . . . ?
Ca1 C14 C15 C19B 86.4(4) . . . . ?
C13 C14 C15 C19C -173.5(5) . . . . ?
Ca1B C14 C15 C19C 99.1(5) . . . . ?
Ca1 C14 C15 C19C 88.0(5) . . . . ?
C13 C14 C15 C19 -162.3(4) . . . . ?
Ca1B C14 C15 C19 110.3(4) . . . . ?
Ca1 C14 C15 C19 99.2(4) . . . . ?
C13 C14 C15 C19D -163.2(9) . . . . ?
Ca1B C14 C15 C19D 109.3(9) . . . . ?
Ca1 C14 C15 C19D 98.3(9) . . . . ?
C13 C14 C15 Ca1B 87.41(19) . . . . ?
Ca1 C14 C15 Ca1B -11.09(10) . . . . ?
C14 C15 C16 C17 -3.1(3) . . . . ?
C19B C15 C16 C17 176.4(4) . . . . ?
C19C C15 C16 C17 174.7(6) . . . . ?
C19 C15 C16 C17 163.7(4) . . . . ?
C19D C15 C16 C17 163.9(9) . . . . ?
Ca1B C15 C16 C17 -56.5(2) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C15 C16 C17 C23 170.3(6) . . . . ?
C15 C16 C17 C23B -169.6(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C2 C13 C18 C17 -174.57(15) . . . . ?
Ca1B C13 C18 C17 74.20(18) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C23 C17 C18 C13 -170.1(6) . . . . ?
C23B C17 C18 C13 170.9(3) . . . . ?
C16 C15 C19 C21 72.1(7) . . . . ?
C14 C15 C19 C21 -121.5(6) . . . . ?
Ca1B C15 C19 C21 -58.6(7) . . . . ?
C16 C15 C19 C22 -45.1(8) . . . . ?
C14 C15 C19 C22 121.3(6) . . . . ?
Ca1B C15 C19 C22 -175.8(5) . . . . ?
C16 C15 C19 C20 -166.5(6) . . . . ?
C14 C15 C19 C20 -0.1(9) . . . . ?
Ca1B C15 C19 C20 62.8(8) . . . . ?
C16 C15 C19B C21B 166.5(5) . . . . ?
C14 C15 C19B C21B -14.0(8) . . . . ?
Ca1B C15 C19B C21B 46.6(7) . . . . ?
C16 C15 C19B C22B 43.6(8) . . . . ?
C14 C15 C19B C22B -136.9(6) . . . . ?
Ca1B C15 C19B C22B -76.3(7) . . . . ?
C16 C15 C19B C20B -76.2(6) . . . . ?
C14 C15 C19B C20B 103.3(6) . . . . ?
Ca1B C15 C19B C20B 163.9(5) . . . . ?
C16 C15 C19C C22C 14.5(11) . . . . ?
C14 C15 C19C C22C -167.7(8) . . . . ?
Ca1B C15 C19C C22C -109.5(9) . . . . ?
C16 C15 C19C C21C 135.4(8) . . . . ?
C14 C15 C19C C21C -46.9(10) . . . . ?
Ca1B C15 C19C C21C 11.4(10) . . . . ?
C16 C15 C19C C20C -104.3(9) . . . . ?
C14 C15 C19C C20C 73.5(10) . . . . ?
Ca1B C15 C19C C20C 131.7(9) . . . . ?
C16 C15 C19D C21D 108.4(13) . . . . ?
C14 C15 C19D C21D -84.7(14) . . . . ?
Ca1B C15 C19D C21D -23.8(15) . . . . ?
C16 C15 C19D C22D -9.7(16) . . . . ?
C14 C15 C19D C22D 157.3(13) . . . . ?
Ca1B C15 C19D C22D -141.8(13) . . . . ?
C16 C15 C19D C20D -132.8(14) . . . . ?
C14 C15 C19D C20D 34.1(17) . . . . ?
Ca1B C15 C19D C20D 95.0(15) . . . . ?
C16 C17 C23 C25 116.1(8) . . . . ?
C18 C17 C23 C25 -74.0(8) . . . . ?
C16 C17 C23 C26 -121.2(9) . . . . ?
C18 C17 C23 C26 48.7(10) . . . . ?
C16 C17 C23 C24 -4.1(11) . . . . ?
C18 C17 C23 C24 165.9(8) . . . . ?
C16 C17 C23B C25B 94.9(3) . . . . ?
C18 C17 C23B C25B -74.9(3) . . . . ?
C16 C17 C23B C26B -144.2(3) . . . . ?
C18 C17 C23B C26B 46.0(4) . . . . ?
C16 C17 C23B C24B -24.3(4) . . . . ?
C18 C17 C23B C24B 165.9(3) . . . . ?
C5 C4 C27 C29 -82.7(2) . . . . ?
C3 C4 C27 C29 91.4(2) . . . . ?
C5 C4 C27 C28 156.91(16) . . . . ?
C3 C4 C27 C28 -29.0(2) . . . . ?
C5 C4 C27 C30 36.9(2) . . . . ?
C3 C4 C27 C30 -149.00(16) . . . . ?
C8 C9 C31 C34 -113.60(18) . . . . ?
C10 C9 C31 C34 65.6(2) . . . . ?
C8 C9 C31 C33 126.77(19) . . . . ?
C10 C9 C31 C33 -54.1(2) . . . . ?
C8 C9 C31 C32 6.8(2) . . . . ?
C10 C9 C31 C32 -174.00(16) . . . . ?
C8 C9 C31B C33B 48.9(15) . . . . ?
C10 C9 C31B C33B -127.0(10) . . . . ?
C8 C9 C31B C34B 175.4(10) . . . . ?
C10 C9 C31B C34B -0.6(15) . . . . ?
C8 C9 C31B C32B -65.7(13) . . . . ?
C10 C9 C31B C32B 118.3(10) . . . . ?
C10 C11 C35 C36 -67.7(2) . . . . ?
C12 C11 C35 C36 114.55(17) . . . . ?
C10 C11 C35 C40 109.87(17) . . . . ?
C12 C11 C35 C40 -67.88(19) . . . . ?
C10 C11 C35 Ca1 -165.76(12) . . . . ?
C12 C11 C35 Ca1 16.49(14) . . . . ?
C40 C35 C36 C37 -1.1(2) . . . . ?
C11 C35 C36 C37 176.49(15) . . . . ?
Ca1 C35 C36 C37 -81.94(16) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C35 C36 C37 C41 -178.9(2) . . . . ?
C35 C36 C37 C41B -166.5(8) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C41 C37 C38 C39 178.8(2) . . . . ?
C41B C37 C38 C39 167.9(8) . . . . ?
C37 C38 C39 C40 1.3(3) . . . . ?
C37 C38 C39 C45 -173.67(16) . . . . ?
C38 C39 C40 C35 -3.5(2) . . . . ?
C45 C39 C40 C35 171.22(15) . . . . ?
C38 C39 C40 Ca1 72.05(15) . . . . ?
C45 C39 C40 Ca1 -113.18(14) . . . . ?
C36 C35 C40 C39 3.5(2) . . . . ?
C11 C35 C40 C39 -174.15(14) . . . . ?
Ca1 C35 C40 C39 91.08(15) . . . . ?
C36 C35 C40 Ca1 -87.59(13) . . . . ?
C11 C35 C40 Ca1 94.77(13) . . . . ?
C38 C37 C41 C43 -98.4(3) . . . . ?
C36 C37 C41 C43 79.4(3) . . . . ?
C38 C37 C41 C44 21.6(5) . . . . ?
C36 C37 C41 C44 -160.7(4) . . . . ?
C38 C37 C41 C42 142.1(3) . . . . ?
C36 C37 C41 C42 -40.1(4) . . . . ?
C38 C37 C41B C42B 167.9(10) . . . . ?
C36 C37 C41B C42B -26.4(14) . . . . ?
C38 C37 C41B C44B 51.2(14) . . . . ?
C36 C37 C41B C44B -143.1(12) . . . . ?
C38 C37 C41B C43B -71.8(14) . . . . ?
C36 C37 C41B C43B 94.0(11) . . . . ?
C40 C39 C45 C48 9.5(2) . . . . ?
C38 C39 C45 C48 -175.82(17) . . . . ?
C40 C39 C45 C47 131.87(19) . . . . ?
C38 C39 C45 C47 -53.5(2) . . . . ?
C40 C39 C45 C46 -108.0(2) . . . . ?
C38 C39 C45 C46 66.6(2) . . . . ?
N2 Si1 C49 Ca1 7.70(10) . . . . ?
C51 Si1 C49 Ca1 -115.09(13) . . . . ?
C50 Si1 C49 Ca1 131.88(12) . . . . ?
Ca1B Si1 C49 Ca1 -13.57(10) . . . . ?
N2 Si1 C49 Ca1B 21.27(14) . . . . ?
C51 Si1 C49 Ca1B -101.52(16) . . . . ?
C50 Si1 C49 Ca1B 145.45(16) . . . . ?
Ca1 Si1 C49 Ca1B 13.57(10) . . . . ?
