#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:09:43 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/18/7041820.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_7041820
loop_
_publ_author_name
'Causero, Andrea'
'Ballmann, Gerd'
'Pahl, Jürgen'
'Färber, Christian'
'Intemann, Julia'
'Harder, Sjoerd'
_publ_section_title
;
 β-Diketiminate calcium hydride complexes: the importance of solvent
 effects.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1822
_journal_page_last               1831
_journal_paper_doi               10.1039/c6dt04659b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C39 H69 Ca N3 O2 Si2, C3 H3'
_chemical_formula_sum            'C42 H72 Ca N3 O2 Si2'
_chemical_formula_weight         747.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-12-02 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.3719(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.68700(18)
_cell_length_b                   18.0806(2)
_cell_length_c                   21.8110(4)
_cell_measurement_reflns_used    26866
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.6060
_cell_measurement_theta_min      3.8780
_cell_volume                     4443.96(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -68.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909   57.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -68.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909   57.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   82.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   30.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   61.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955 -125.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega   82.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   45.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00  134.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -61.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00  130.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -30.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955 -125.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega   94.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  125.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 12 omega   94.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  125.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 13 omega   32.00  137.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -77.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 14 omega -116.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -77.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
 15 omega -112.00  -15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -57.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 16 omega -116.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -77.0000  -60.0000 106

#__ type_ start__ end____ width___ exp.time_
 17 omega   78.00  144.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   61.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 18 omega   82.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   30.0000   30.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0987632000
_diffrn_orient_matrix_UB_12      0.0439499000
_diffrn_orient_matrix_UB_13      0.0185312000
_diffrn_orient_matrix_UB_21      0.0717612000
_diffrn_orient_matrix_UB_22      0.0718293000
_diffrn_orient_matrix_UB_23      0.0017756000
_diffrn_orient_matrix_UB_31      -0.0614081000
_diffrn_orient_matrix_UB_32      0.0132823000
_diffrn_orient_matrix_UB_33      -0.0708190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.116
_diffrn_reflns_theta_min         3.923
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.4381
_exptl_crystal_size_mid          0.2622
_exptl_crystal_size_min          0.1163
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+1.1370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7716
_reflns_number_total             8111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04659b2.cif
_cod_data_source_block           hasj160615a
_cod_depositor_comments
'Adding full bibliography for 7041815--7041821.cif.'
_cod_original_cell_volume        4443.95(12)
_cod_database_code               7041820
_chemical_oxdiff_formula         'C H N Ca Si O '
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C12(H12), C15(H15), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C20(H20), C9(H9), C21(H21), C22(H22), C8(H8), C10(H10), C40(H40),
 C42(H42), C41(H41)
2.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C33(H33A,H33B,H33C),
 C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C29(H29A,
 H29B,H29C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C35(H35A,H35B,H35C),
 C25(H25A,H25B,H25C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-06-15
_olex2_submission_original_sample_id hasj160615a
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ca1 Ca 0.71929(2) 0.70247(2) 0.71697(2) 0.01612(8) Uani 1 1 d .
Si2 Si 0.42257(3) 0.75170(2) 0.63889(2) 0.02043(10) Uani 1 1 d .
Si1 Si 0.51137(3) 0.62144(2) 0.58612(2) 0.02094(10) Uani 1 1 d .
O2 O 0.89302(8) 0.65940(5) 0.67772(5) 0.0229(2) Uani 1 1 d .
O1 O 0.77133(9) 0.57449(5) 0.73897(5) 0.0254(2) Uani 1 1 d .
N2 N 0.81439(9) 0.82127(6) 0.73924(5) 0.0168(2) Uani 1 1 d .
N1 N 0.73236(10) 0.71850(6) 0.83034(5) 0.0176(2) Uani 1 1 d .
N3 N 0.53590(10) 0.69177(6) 0.64045(5) 0.0199(2) Uani 1 1 d .
C6 C 0.73275(12) 0.65339(7) 0.86843(6) 0.0183(3) Uani 1 1 d .
C23 C 0.85398(12) 0.87375(7) 0.64223(6) 0.0191(3) Uani 1 1 d .
C11 C 0.84363(12) 0.62310(7) 0.90220(6) 0.0197(3) Uani 1 1 d .
C2 C 0.72894(11) 0.85267(7) 0.82587(6) 0.0184(3) Uani 1 1 d .
H2 H 0.6952 0.8938 0.8419 0.022 Uiso 1 1 calc R
C18 C 0.89564(11) 0.84563(7) 0.70441(6) 0.0175(3) Uani 1 1 d .
C20 C 1.09726(12) 0.85674(7) 0.69627(7) 0.0213(3) Uani 1 1 d .
H20 H 1.1801 0.8504 0.7143 0.026 Uiso 1 1 calc R
C9 C 0.74073(13) 0.51775(7) 0.93158(6) 0.0220(3) Uani 1 1 d .
H9 H 0.7434 0.4711 0.9520 0.026 Uiso 1 1 calc R
C3 C 0.78669(11) 0.87006(7) 0.77877(6) 0.0175(3) Uani 1 1 d .
C21 C 1.05693(12) 0.88482(7) 0.63513(7) 0.0221(3) Uani 1 1 d .
H21 H 1.1117 0.8979 0.6116 0.026 Uiso 1 1 calc R
C7 C 0.62688(12) 0.61676(7) 0.86931(6) 0.0202(3) Uani 1 1 d .
C1 C 0.71308(11) 0.78404(7) 0.85311(6) 0.0184(3) Uani 1 1 d .
C22 C 0.93635(12) 0.89355(7) 0.60875(6) 0.0219(3) Uani 1 1 d .
H22 H 0.9089 0.9134 0.5671 0.026 Uiso 1 1 calc R
C8 C 0.63319(12) 0.54897(8) 0.90068(6) 0.0221(3) Uani 1 1 d .
H8 H 0.5619 0.5238 0.9008 0.027 Uiso 1 1 calc R
C10 C 0.84506(12) 0.55514(7) 0.93256(6) 0.0210(3) Uani 1 1 d .
H10 H 0.9190 0.5339 0.9544 0.025 Uiso 1 1 calc R
C27 C 0.72258(12) 0.88117(8) 0.60935(6) 0.0226(3) Uani 1 1 d .
H27 H 0.6769 0.8645 0.6397 0.027 Uiso 1 1 calc R
C12 C 0.50456(12) 0.64930(8) 0.83941(7) 0.0232(3) Uani 1 1 d .
H12 H 0.5159 0.6991 0.8219 0.028 Uiso 1 1 calc R
C36 C 0.93753(13) 0.68607(8) 0.62609(7) 0.0276(3) Uani 1 1 d .
H36A H 0.9133 0.6522 0.5899 0.041 Uiso 1 1 calc GR
H36B H 1.0243 0.6887 0.6400 0.041 Uiso 1 1 calc GR
H36C H 0.9052 0.7354 0.6134 0.041 Uiso 1 1 calc GR
C19 C 1.01860(12) 0.83759(7) 0.73174(6) 0.0197(3) Uani 1 1 d .
C15 C 0.95930(12) 0.66491(8) 0.90764(7) 0.0236(3) Uani 1 1 d .
H15 H 0.9548 0.6878 0.8654 0.028 Uiso 1 1 calc R
C5 C 0.82227(13) 0.95058(7) 0.77712(7) 0.0234(3) Uani 1 1 d .
H5A H 0.9074 0.9558 0.7974 0.035 Uiso 1 1 calc GR
H5B H 0.7773 0.9807 0.8000 0.035 Uiso 1 1 calc GR
H5C H 0.8052 0.9673 0.7329 0.035 Uiso 1 1 calc GR
C4 C 0.67202(14) 0.79139(8) 0.91342(7) 0.0249(3) Uani 1 1 d .
H4A H 0.5877 0.8047 0.9023 0.037 Uiso 1 1 calc GR
H4B H 0.7184 0.8300 0.9405 0.037 Uiso 1 1 calc GR
H4C H 0.6835 0.7442 0.9363 0.037 Uiso 1 1 calc GR
C24 C 1.06785(12) 0.80599(8) 0.79800(7) 0.0246(3) Uani 1 1 d .
H24 H 0.9995 0.7961 0.8164 0.029 Uiso 1 1 calc R
C33 C 0.27413(13) 0.70628(8) 0.63215(7) 0.0275(3) Uani 1 1 d .
H33A H 0.2483 0.6804 0.5913 0.041 Uiso 1 1 calc GR
H33B H 0.2155 0.7441 0.6347 0.041 Uiso 1 1 calc GR
H33C H 0.2816 0.6708 0.6669 0.041 Uiso 1 1 calc GR
C32 C 0.42131(14) 0.64749(9) 0.50351(7) 0.0298(3) Uani 1 1 d .
H32A H 0.3425 0.6644 0.5052 0.045 Uiso 1 1 calc GR
H32B H 0.4131 0.6043 0.4755 0.045 Uiso 1 1 calc GR
H32C H 0.4617 0.6873 0.4870 0.045 Uiso 1 1 calc GR
C14 C 0.43593(13) 0.66010(9) 0.89005(7) 0.0273(3) Uani 1 1 d .
H14A H 0.4181 0.6117 0.9056 0.041 Uiso 1 1 calc GR
H14B H 0.3617 0.6865 0.8712 0.041 Uiso 1 1 calc GR
H14C H 0.4843 0.6890 0.9256 0.041 Uiso 1 1 calc GR
C38 C 0.89677(13) 0.56234(8) 0.75179(7) 0.0284(3) Uani 1 1 d .
H38A H 0.9150 0.5093 0.7607 0.034 Uiso 1 1 calc R
H38B H 0.9392 0.5913 0.7895 0.034 Uiso 1 1 calc R
C13 C 0.43147(13) 0.60210(9) 0.78472(7) 0.0297(3) Uani 1 1 d .
H13A H 0.4656 0.6055 0.7483 0.044 Uiso 1 1 calc GR
H13B H 0.3494 0.6201 0.7723 0.044 Uiso 1 1 calc GR
H13C H 0.4326 0.5505 0.7985 0.044 Uiso 1 1 calc GR
C28 C 0.68849(13) 0.83127(9) 0.55039(7) 0.0277(3) Uani 1 1 d .
H28A H 0.7366 0.8443 0.5214 0.042 Uiso 1 1 calc GR
H28B H 0.6043 0.8382 0.5287 0.042 Uiso 1 1 calc GR
H28C H 0.7028 0.7795 0.5634 0.042 Uiso 1 1 calc GR
C30 C 0.43249(14) 0.53896(8) 0.60909(7) 0.0299(3) Uani 1 1 d .
H30A H 0.4796 0.5190 0.6497 0.045 Uiso 1 1 calc GR
H30B H 0.4225 0.5008 0.5762 0.045 Uiso 1 1 calc GR
H30C H 0.3545 0.5543 0.6133 0.045 Uiso 1 1 calc GR
C31 C 0.65344(13) 0.58338(9) 0.57384(7) 0.0316(3) Uani 1 1 d .
H31A H 0.6977 0.6232 0.5600 0.047 Uiso 1 1 calc GR
H31B H 0.6351 0.5446 0.5413 0.047 Uiso 1 1 calc GR
H31C H 0.7015 0.5625 0.6139 0.047 Uiso 1 1 calc GR
C16 C 1.06960(13) 0.61509(9) 0.92495(8) 0.0318(3) Uani 1 1 d .
H16A H 1.0810 0.5961 0.9682 0.048 Uiso 1 1 calc GR
H16B H 1.1395 0.6438 0.9226 0.048 Uiso 1 1 calc GR
H16C H 1.0587 0.5736 0.8951 0.048 Uiso 1 1 calc GR
C29 C 0.68815(14) 0.96140(9) 0.59089(7) 0.0296(3) Uani 1 1 d .
H29A H 0.7068 0.9923 0.6292 0.044 Uiso 1 1 calc GR
H29B H 0.6029 0.9641 0.5702 0.044 Uiso 1 1 calc GR
H29C H 0.7327 0.9791 0.5615 0.044 Uiso 1 1 calc GR
C34 C 0.38958(13) 0.82165(9) 0.57198(8) 0.0301(3) Uani 1 1 d .
H34A H 0.4524 0.8591 0.5801 0.045 Uiso 1 1 calc GR
H34B H 0.3132 0.8455 0.5695 0.045 Uiso 1 1 calc GR
H34C H 0.3861 0.7965 0.5317 0.045 Uiso 1 1 calc GR
C40 C 0.01832(15) 0.44293(9) 0.54393(8) 0.0344(3) Uani 1 1 d .
H40 H 0.0309 0.4039 0.5741 0.041 Uiso 1 1 calc R
C39 C 0.70839(14) 0.51368(8) 0.75640(7) 0.0276(3) Uani 1 1 d .
H39A H 0.7426 0.5018 0.8014 0.041 Uiso 1 1 calc GR
H39B H 0.7148 0.4706 0.7303 0.041 Uiso 1 1 calc GR
H39C H 0.6246 0.5270 0.7495 0.041 Uiso 1 1 calc GR
C37 C 0.93603(13) 0.58602(8) 0.69459(7) 0.0265(3) Uani 1 1 d .
H37A H 1.0237 0.5852 0.7044 0.032 Uiso 1 1 calc R
H37B H 0.9039 0.5518 0.6587 0.032 Uiso 1 1 calc R
C35 C 0.45370(14) 0.81045(9) 0.71272(8) 0.0309(3) Uani 1 1 d .
H35A H 0.4458 0.7803 0.7487 0.046 Uiso 1 1 calc GR
H35B H 0.3969 0.8515 0.7062 0.046 Uiso 1 1 calc GR
H35C H 0.5346 0.8302 0.7217 0.046 Uiso 1 1 calc GR
C25 C 1.13101(14) 0.73285(9) 0.79523(8) 0.0321(3) Uani 1 1 d .
H25A H 1.0759 0.6981 0.7679 0.048 Uiso 1 1 calc GR
H25B H 1.1586 0.7122 0.8382 0.048 Uiso 1 1 calc GR
H25C H 1.1991 0.7412 0.7779 0.048 Uiso 1 1 calc GR
C17 C 0.97511(14) 0.72756(9) 0.95680(8) 0.0330(3) Uani 1 1 d .
H17A H 0.9090 0.7625 0.9438 0.049 Uiso 1 1 calc GR
H17B H 1.0500 0.7534 0.9595 0.049 Uiso 1 1 calc GR
H17C H 0.9765 0.7067 0.9985 0.049 Uiso 1 1 calc GR
C42 C 0.09586(15) 0.53336(10) 0.48527(8) 0.0394(4) Uani 1 1 d .
H42 H 0.1618 0.5563 0.4753 0.047 Uiso 1 1 calc R
C41 C 0.11358(15) 0.47628(10) 0.52900(8) 0.0380(4) Uani 1 1 d .
H41 H 0.1919 0.4599 0.5489 0.046 Uiso 1 1 calc R
C26 C 1.15239(16) 0.85938(10) 0.84262(7) 0.0358(4) Uani 1 1 d .
H26A H 1.2225 0.8677 0.8269 0.054 Uiso 1 1 calc GR
H26B H 1.1768 0.8380 0.8854 0.054 Uiso 1 1 calc GR
H26C H 1.1119 0.9066 0.8441 0.054 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 6 8 0.1471 2.9901 6.0215 8.4896 0.1267 0.6622 -0.7049
2 11 -2 0.0778 1.9984 11.0023 -1.5076 0.2582 0.9310 0.1302
-1 3 -12 0.2205 -0.9898 2.9763 -12.4941 -0.0030 0.1206 0.9851
-3 -10 -3 0.1242 -2.9940 -10.0122 -2.9901 -0.1997 -0.9393 0.2626
-2 -11 0 0.1045 -1.9973 -11.0049 0.0086 -0.2862 -0.9338 -0.0241
7 -3 -9 0.1159 6.9989 -3.0013 -8.9934 -0.9898 0.2707 0.1673
6 -4 3 0.1666 5.9912 -3.9825 2.9999 -0.7111 0.1492 -0.6333
-2 0 14 0.1830 -2.0081 0.0202 13.9915 0.4585 -0.1178 -0.8673
-6 3 10 0.1000 -6.0011 3.0060 10.4923 0.9192 -0.1961 -0.3346
-5 4 -7 0.1887 -4.9894 3.9776 -6.9976 0.5379 -0.0848 0.8548
2 0 -14 0.2146 2.0084 -0.0211 -14.4912 -0.4678 0.1169 0.9026
-4 8 8 0.0823 -4.0021 8.0070 8.4894 0.9045 0.3030 -0.2491
-3 6 12 0.1315 -3.0061 6.0159 12.4882 0.7927 0.2386 -0.6199
5 -8 -7 0.0726 5.0002 -8.0032 -7.4903 -0.9844 -0.2293 0.1171
5 -9 -4 0.0856 4.9977 -8.9972 -3.9917 -0.9630 -0.2947 -0.1437
5 -8 -7 0.0686 4.9998 -8.0023 -6.9906 -0.9750 -0.2284 0.0817
4 -8 -8 0.0801 4.0017 -8.0062 -7.9898 -0.8951 -0.3021 0.2137
-2 11 6 0.0711 -2.0026 11.0070 5.9884 0.7925 0.6576 -0.1549
-3 11 -2 0.1020 -2.9956 10.9910 -2.0063 0.7417 0.5709 0.4720
2 -11 -5 0.0623 2.0022 -11.0062 -5.4887 -0.7832 -0.6566 0.1196
2 -11 -4 0.0466 2.0011 -11.0036 -3.9897 -0.7552 -0.6539 0.0135
-2 -6 -10 0.1893 -1.9898 -6.0229 -10.4885 -0.2626 -0.5940 0.7850
0 11 -3 0.0907 0.0014 10.9964 -2.5066 0.4367 0.7855 0.3235
-5 -8 6 0.1288 -4.9985 -8.0005 6.0031 0.2533 -0.9227 -0.2244
-4 -8 10 0.1429 -4.0022 -7.9923 9.5007 0.2201 -0.8444 -0.5332
5 8 -7 0.1279 4.9989 7.9996 -6.5028 -0.2626 0.9218 0.2598
-6 -7 -1 0.1648 -5.9919 -7.0156 -1.4927 0.2558 -0.9366 0.3805
-8 -1 3 0.1495 -7.9932 -1.0115 3.0004 0.8006 -0.6409 0.2649
-7 -2 9 0.1141 -6.9987 -1.9990 8.9971 0.7701 -0.6298 -0.2339
-7 6 3 0.1134 -6.9949 5.9919 3.4947 1.0189 -0.0654 0.2616
-6 5 9 0.0911 -6.0001 5.0035 8.9917 0.9791 -0.0552 -0.2019
-4 10 5 0.0703 -3.9996 10.0011 4.9902 0.9270 0.4402 0.0250
-4 10 1 0.0834 -3.9970 9.9950 1.4924 0.8617 0.4338 0.2725
-4 8 -6 0.1478 -3.9917 7.9826 -5.5017 0.6431 0.2772 0.7408
0 11 5 0.0701 -0.0041 11.0095 4.9887 0.5767 0.7994 -0.2068
-1 12 0 0.0625 -0.9997 11.9996 0.4910 0.6352 0.7911 0.1860
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
O1 Ca1 O2 65.68(3) . .
O1 Ca1 N1 88.15(4) . .
N2 Ca1 O2 88.50(3) . .
N2 Ca1 O1 137.58(4) . .
N2 Ca1 N1 77.84(4) . .
N1 Ca1 O2 122.47(4) . .
N3 Ca1 O2 113.43(4) . .
N3 Ca1 O1 101.36(4) . .
N3 Ca1 N2 120.14(4) . .
N3 Ca1 N1 121.80(4) . .
N3 Si2 C33 114.69(6) . .
N3 Si2 C34 116.03(6) . .
N3 Si2 C35 111.63(6) . .
C33 Si2 C34 103.61(7) . .
C35 Si2 C33 106.09(7) . .
C35 Si2 C34 103.67(7) . .
N3 Si1 C32 115.10(6) . .
N3 Si1 C30 114.03(6) . .
N3 Si1 C31 112.25(6) . .
C30 Si1 C32 105.19(7) . .
C31 Si1 C32 104.17(7) . .
C31 Si1 C30 105.08(7) . .
C36 O2 Ca1 130.53(8) . .
C37 O2 Ca1 117.22(8) . .
C37 O2 C36 109.61(10) . .
C38 O1 Ca1 112.15(8) . .
C39 O1 Ca1 132.18(8) . .
C39 O1 C38 113.69(11) . .
C18 N2 Ca1 120.15(8) . .
C3 N2 Ca1 122.88(8) . .
C3 N2 C18 116.64(11) . .
C6 N1 Ca1 118.33(8) . .
C1 N1 Ca1 120.74(8) . .
C1 N1 C6 119.28(10) . .
Si2 N3 Ca1 121.30(6) . .
Si2 N3 Si1 118.18(7) . .
Si1 N3 Ca1 120.49(6) . .
C11 C6 N1 118.52(11) . .
C7 C6 N1 121.60(12) . .
C7 C6 C11 119.74(12) . .
C18 C23 C27 122.32(11) . .
C22 C23 C18 118.97(12) . .
C22 C23 C27 118.69(12) . .
C6 C11 C15 121.15(12) . .
C10 C11 C6 118.75(12) . .
C10 C11 C15 120.06(12) . .
C3 C2 H2 114.8 . .
C3 C2 C1 130.32(12) . .
C1 C2 H2 114.8 . .
C23 C18 N2 120.83(11) . .
C23 C18 C19 119.85(11) . .
C19 C18 N2 119.23(11) . .
C21 C20 H20 119.4 . .
C21 C20 C19 121.24(13) . .
C19 C20 H20 119.4 . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.37(12) . .
C10 C9 H9 120.3 . .
N2 C3 C2 124.82(12) . .
N2 C3 C5 120.33(11) . .
C2 C3 C5 114.80(11) . .
C20 C21 H21 120.3 . .
C22 C21 C20 119.40(12) . .
C22 C21 H21 120.3 . .
C6 C7 C12 122.74(12) . .
C8 C7 C6 119.16(12) . .
C8 C7 C12 118.06(12) . .
N1 C1 C2 125.05(11) . .
N1 C1 C4 121.70(12) . .
C2 C1 C4 113.24(11) . .
C23 C22 H22 119.4 . .
C21 C22 C23 121.30(12) . .
C21 C22 H22 119.4 . .
C9 C8 C7 121.44(13) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C11 C10 H10 119.3 . .
C9 C10 C11 121.44(13) . .
C9 C10 H10 119.3 . .
C23 C27 H27 108.1 . .
C23 C27 C28 110.44(11) . .
C23 C27 C29 111.73(12) . .
C28 C27 H27 108.1 . .
C29 C27 H27 108.1 . .
C29 C27 C28 110.19(12) . .
C7 C12 H12 107.9 . .
C7 C12 C14 110.50(11) . .
C7 C12 C13 112.64(12) . .
C14 C12 H12 107.9 . .
C13 C12 H12 107.9 . .
C13 C12 C14 109.92(11) . .
O2 C36 H36A 109.5 . .
O2 C36 H36B 109.5 . .
O2 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C18 C19 C24 121.87(11) . .
C20 C19 C18 119.22(12) . .
C20 C19 C24 118.87(12) . .
C11 C15 H15 107.8 . .
C11 C15 C16 113.41(12) . .
C11 C15 C17 111.08(11) . .
C16 C15 H15 107.8 . .
C16 C15 C17 108.84(12) . .
C17 C15 H15 107.8 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C19 C24 H24 107.9 . .
C19 C24 C25 110.75(12) . .
C19 C24 C26 112.68(12) . .
C25 C24 H24 107.9 . .
C25 C24 C26 109.55(13) . .
C26 C24 H24 107.9 . .
Si2 C33 H33A 109.5 . .
Si2 C33 H33B 109.5 . .
Si2 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si1 C32 H32A 109.5 . .
Si1 C32 H32B 109.5 . .
Si1 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O1 C38 H38A 110.0 . .
O1 C38 H38B 110.0 . .
O1 C38 C37 108.42(12) . .
H38A C38 H38B 108.4 . .
C37 C38 H38A 110.0 . .
C37 C38 H38B 110.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si1 C30 H30A 109.5 . .
Si1 C30 H30B 109.5 . .
Si1 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si1 C31 H31A 109.5 . .
Si1 C31 H31B 109.5 . .
Si1 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si2 C34 H34A 109.5 . .
Si2 C34 H34B 109.5 . .
Si2 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C42 C40 H40 120.1 3_566 .
C41 C40 H40 120.1 . .
C41 C40 C42 119.72(16) . 3_566
O1 C39 H39A 109.5 . .
O1 C39 H39B 109.5 . .
O1 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O2 C37 C38 108.30(11) . .
O2 C37 H37A 110.0 . .
O2 C37 H37B 110.0 . .
C38 C37 H37A 110.0 . .
C38 C37 H37B 110.0 . .
H37A C37 H37B 108.4 . .
Si2 C35 H35A 109.5 . .
Si2 C35 H35B 109.5 . .
Si2 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C40 C42 H42 120.1 3_566 .
C41 C42 C40 119.86(16) . 3_566
C41 C42 H42 120.1 . .
C40 C41 C42 120.43(16) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O2 2.5266(9) .
Ca1 O1 2.4083(10) .
Ca1 N2 2.4082(11) .
Ca1 N1 2.4539(11) .
Ca1 N3 2.3494(11) .
Si2 N3 1.7045(11) .
Si2 C33 1.8896(15) .
Si2 C34 1.8920(15) .
Si2 C35 1.8824(15) .
Si1 N3 1.7097(12) .
Si1 C32 1.8898(15) .
Si1 C30 1.8893(15) .
Si1 C31 1.8810(15) .
O2 C36 1.4429(17) .
O2 C37 1.4319(17) .
O1 C38 1.4347(18) .
O1 C39 1.4293(17) .
N2 C18 1.4335(16) .
N2 C3 1.3320(17) .
N1 C6 1.4401(16) .
N1 C1 1.3270(18) .
C6 C11 1.4197(19) .
C6 C7 1.4080(19) .
C23 C18 1.4088(19) .
C23 C22 1.4003(18) .
C23 C27 1.5188(19) .
C11 C10 1.3938(19) .
C11 C15 1.5257(19) .
C2 H2 0.9500 .
C2 C3 1.4062(18) .
C2 C1 1.4091(18) .
C18 C19 1.4098(19) .
C20 H20 0.9500 .
C20 C21 1.387(2) .
C20 C19 1.3932(18) .
C9 H9 0.9500 .
C9 C8 1.380(2) .
C9 C10 1.389(2) .
C3 C5 1.5172(18) .
C21 H21 0.9500 .
C21 C22 1.383(2) .
C7 C8 1.3961(19) .
C7 C12 1.5234(19) .
C1 C4 1.5210(17) .
C22 H22 0.9500 .
C8 H8 0.9500 .
C10 H10 0.9500 .
C27 H27 1.0000 .
C27 C28 1.535(2) .
C27 C29 1.531(2) .
C12 H12 1.0000 .
C12 C14 1.5398(18) .
C12 C13 1.530(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C19 C24 1.5182(19) .
C15 H15 1.0000 .
C15 C16 1.535(2) .
C15 C17 1.537(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C24 H24 1.0000 .
C24 C25 1.524(2) .
C24 C26 1.531(2) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C37 1.501(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C40 H40 0.9500 .
C40 C42 1.385(2) 3_566
C40 C41 1.379(2) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C42 C40 1.385(2) 3_566
C42 H42 0.9500 .
C42 C41 1.383(2) .
C41 H41 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 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
Ca1 O2 C37 C38 -21.15(14) .
Ca1 O1 C38 C37 -59.80(13) .
Ca1 N2 C18 C23 78.12(13) .
Ca1 N2 C18 C19 -98.56(12) .
Ca1 N2 C3 C2 20.15(17) .
Ca1 N2 C3 C5 -162.63(9) .
Ca1 N1 C6 C11 94.08(12) .
Ca1 N1 C6 C7 -81.50(13) .
Ca1 N1 C1 C2 -25.63(17) .
Ca1 N1 C1 C4 155.17(10) .
O1 C38 C37 O2 51.39(15) .
N2 C18 C19 C20 175.82(12) .
N2 C18 C19 C24 -1.93(19) .
N1 C6 C11 C10 -171.99(11) .
N1 C6 C11 C15 10.30(18) .
N1 C6 C7 C8 172.10(11) .
N1 C6 C7 C12 -10.23(19) .
C6 N1 C1 C2 169.27(12) .
C6 N1 C1 C4 -9.93(19) .
C6 C11 C10 C9 -1.50(19) .
C6 C11 C15 C16 -160.36(12) .
C6 C11 C15 C17 76.67(15) .
C6 C7 C8 C9 0.99(19) .
C6 C7 C12 C14 -119.45(14) .
C6 C7 C12 C13 117.18(14) .
C23 C18 C19 C20 -0.90(19) .
C23 C18 C19 C24 -178.64(12) .
C11 C6 C7 C8 -3.43(18) .
C11 C6 C7 C12 174.24(12) .
C18 N2 C3 C2 -166.46(12) .
C18 N2 C3 C5 10.76(17) .
C18 C23 C22 C21 1.1(2) .
C18 C23 C27 C28 -116.59(14) .
C18 C23 C27 C29 120.38(13) .
C18 C19 C24 C25 115.02(14) .
C18 C19 C24 C26 -121.88(14) .
C20 C21 C22 C23 -0.8(2) .
C20 C19 C24 C25 -62.73(16) .
C20 C19 C24 C26 60.37(17) .
C3 N2 C18 C23 -95.46(14) .
C3 N2 C18 C19 87.86(15) .
C3 C2 C1 N1 -13.3(2) .
C3 C2 C1 C4 165.96(13) .
C21 C20 C19 C18 1.2(2) .
C21 C20 C19 C24 179.05(12) .
C7 C6 C11 C10 3.68(18) .
C7 C6 C11 C15 -174.03(12) .
C1 N1 C6 C11 -100.45(14) .
C1 N1 C6 C7 83.96(16) .
C1 C2 C3 N2 17.2(2) .
C1 C2 C3 C5 -160.20(14) .
C22 C23 C18 N2 -176.91(12) .
C22 C23 C18 C19 -0.25(19) .
C22 C23 C27 C28 61.46(16) .
C22 C23 C27 C29 -61.57(16) .
C8 C9 C10 C11 -0.9(2) .
C8 C7 C12 C14 58.24(16) .
C8 C7 C12 C13 -65.13(16) .
C10 C11 C15 C16 21.96(18) .
C10 C11 C15 C17 -101.00(15) .
C10 C9 C8 C7 1.2(2) .
C27 C23 C18 N2 1.14(19) .
C27 C23 C18 C19 177.80(12) .
C27 C23 C22 C21 -177.01(12) .
C12 C7 C8 C9 -176.79(12) .
C36 O2 C37 C38 175.32(12) .
C19 C20 C21 C22 -0.4(2) .
C15 C11 C10 C9 176.23(12) .
C33 Si2 N3 Ca1 -132.04(7) .
C33 Si2 N3 Si1 46.01(9) .
C32 Si1 N3 Ca1 -141.91(7) .
C32 Si1 N3 Si2 40.03(10) .
C30 Si1 N3 Ca1 96.37(8) .
C30 Si1 N3 Si2 -81.69(9) .
C31 Si1 N3 Ca1 -22.98(9) .
C31 Si1 N3 Si2 158.96(8) .
C34 Si2 N3 Ca1 107.11(8) .
C34 Si2 N3 Si1 -74.84(9) .
C40 C42 C41 C40 -0.2(3) 3_566
C39 O1 C38 C37 134.20(12) .
C35 Si2 N3 Ca1 -11.35(9) .
C35 Si2 N3 Si1 166.70(8) .
C42 C40 C41 C42 0.2(3) 3_566
