#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:03:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718004.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_7718004
loop_
_publ_author_name
'Haynes, Matthew D.'
'O'Reilly, Andrea'
'Poole, Alice J. M.'
'Roper, Aisling F.'
'Thum, Stefan'
'Morris, Louis J.'
'Coles, Martyn P.'
'Fulton, J. Robin'
'Harder, Sjoerd'
'Turner, Zoë R'
'O'Hare, Dermot'
_publ_section_title
;
 Heavier alkaline earth and heterobimetallic s-block "ate" complexes of a
 di(amido)siloxane ligand: solid-state structure and dynamic
 solution-phase behaviour.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4542
_journal_page_last               4555
_journal_paper_doi               10.1039/d5dt00044k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C56 H92 Ca2 N4 O2 Si4, C6 H6'
_chemical_formula_sum            'C62 H98 Ca2 N4 O2 Si4'
_chemical_formula_weight         1123.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-12-18 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.8158(2)
_cell_length_b                   10.58490(10)
_cell_length_c                   19.6876(2)
_cell_measurement_reflns_used    54135
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.4490
_cell_measurement_theta_min      3.7090
_cell_volume                     6405.36(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  33.00   1.00    1.00    --  -41.65  19.00 -90.00   38
  2  ω    -10.00  26.00   1.00    1.00    --  -41.65  37.00 120.00   36
  3  ω    -21.00  30.00   1.00    1.00    --  -41.65  37.00-150.00   51
  4  ω    -19.00  30.00   1.00    1.00    --  -41.65  37.00 150.00   49
  5  ω   -111.00 -19.00   1.00    1.00    --  -41.65 -37.00  30.00   92
  6  ω     92.00 163.00   1.00    4.00    --  111.00  61.00 150.00   71
  7  ω     42.00  69.00   1.00    4.00    --  111.00 -61.00-120.00   27
  8  ω     46.00  72.00   1.00    4.00    --  111.00 -45.00   0.00   26
  9  ω     41.00 120.00   1.00    4.00    --  111.00 -77.00-150.00   79
 10  ω    114.00 141.00   1.00    4.00    --  111.00 111.00-180.00   27
 11  ω     42.00  71.00   1.00    4.00    --  111.00 -45.00  30.00   29
 12  ω     45.00  71.00   1.00    4.00    --  111.00 -45.00 -90.00   26
 13  ω     40.00  66.00   1.00    4.00    --  111.00 -45.00 -30.00   26
 14  ω     40.00  70.00   1.00    4.00    --  111.00 -45.00  60.00   30
 15  ω     54.00 123.00   1.00    4.00    --  111.00 -77.00   0.00   69
 16  ω     58.00  92.00   1.00    4.00    --  111.00 -61.00  60.00   34
 17  ω     61.00  87.00   1.00    4.00    --  111.00 -61.00  90.00   26
 18  ω     45.00 106.00   1.00    4.00    --  111.00-111.00 -30.00   61
 19  ω     96.00 140.00   1.00    4.00    --  111.00 153.00-169.00   44
 20  ω     46.00  71.00   1.00    4.00    --  111.00 -45.00 150.00   25
 21  ω    104.00 133.00   1.00    4.00    --  111.00  61.00 120.00   29
 22  ω    152.00 177.00   1.00    4.00    --  111.00  61.00 120.00   25
 23  ω     47.00  72.00   1.00    4.00    --  111.00 -45.00 -60.00   25
 24  ω    112.00 155.00   1.00    4.00    --  111.00  30.00 120.00   43
 25  ω    -86.00 -43.00   1.00    1.00    --  -41.65 125.00-150.00   43
 26  ω     -5.00  28.00   1.00    1.00    --  -41.65  19.00   0.00   33
 27  ω    -21.00   4.00   1.00    1.00    --  -41.65  37.00  30.00   25
 28  ω    -39.00 -12.00   1.00    1.00    --  -41.65 125.00-150.00   27
 29  ω     40.00  86.00   1.00    1.00    --   41.65-125.00   0.00   46
 30  ω     51.00  87.00   1.00    1.00    --   41.65-125.00 150.00   36
 31  ω     20.00  46.00   1.00    1.00    --   41.65 -99.00 -60.00   26
 32  ω     68.00 109.00   1.00    4.00    --  111.00-111.00-120.00   41
 33  ω     55.00 108.00   1.00    4.00    --  111.00-111.00   0.00   53
 34  ω     40.00  65.00   1.00    4.00    --  111.00 -45.00-120.00   25
 35  ω     83.00 109.00   1.00    4.00    --  111.00-111.00 -30.00   26
 36  ω    113.00 142.00   1.00    4.00    --  111.00  45.00-150.00   29
 37  ω     82.00 108.00   1.00    4.00    --  111.00-111.00  60.00   26
 38  ω     70.00 105.00   1.00    4.00    --  111.00-111.00  90.00   35
 39  ω     40.00  77.00   1.00    4.00    --  111.00-111.00  60.00   37
 40  ω     93.00 133.00   1.00    4.00    --  111.00  45.00 -60.00   40
 41  ω    107.00 141.00   1.00    4.00    --  111.00 111.00  90.00   34
 42  ω     84.00 109.00   1.00    4.00    --  111.00-111.00 -90.00   25
 43  ω     56.00  82.00   1.00    4.00    --  111.00-111.00 -90.00   26
 44  ω     65.00  91.00   1.00    4.00    --  111.00-111.00-180.00   26
 45  ω     70.00  96.00   1.00    4.00    --  111.00-111.00  30.00   26
 46  ω     83.00 109.00   1.00    4.00    --  111.00-111.00 150.00   26
 47  ω     46.00 107.00   1.00    4.00    --  111.00-111.00-150.00   61
 48  ω     84.00 109.00   1.00    4.00    --  111.00-111.00 120.00   25
 49  ω    131.00 178.00   1.00    4.00    --  111.00  77.00 -60.00   47
 50  ω    105.00 144.00   1.00    4.00    --  111.00  45.00  60.00   39
 51  ω     90.00 159.00   1.00    4.00    --  111.00  30.00 -90.00   69
 52  ω    128.00 174.00   1.00    4.00    --  111.00  30.00-180.00   46
 53  ω     42.00  84.00   1.00    1.00    --   41.65-153.00 149.00   42
 54  ω     -2.00  23.00   1.00    1.00    --   34.00  90.00-109.61   25
 55  ω     -1.00  24.00   1.00    1.00    --   34.00  88.00 141.92   25
 56  ω      6.00  31.00   1.00    1.00    --   38.00  79.00  30.49   25
 57  ω     -2.00  27.00   1.00    1.00    --  -41.65  19.00 -30.00   29
 58  ω   -115.00 -19.00   1.00    1.00    --  -41.65 -37.00-180.00   96
 59  ω    -85.00 -22.00   1.00    1.00    --  -41.65 -37.00 -60.00   63
 60  ω     14.00  39.00   1.00    1.00    --   46.00  78.00 -81.90   25
 61  ω     14.00  41.00   1.00    1.00    --   46.00  80.00 -14.79   27
 62  ω     14.00  39.00   1.00    1.00    --   46.00  80.00-161.81   25
 63  ω     14.00  39.00   1.00    1.00    --   46.00  81.00  78.74   25
 64  ω     15.00  40.00   1.00    1.00    --   46.00  76.00 164.37   25
 65  ω     31.00  58.00   1.00    1.00    --   58.00  71.00  28.85   27
 66  ω     34.00  60.00   1.00    1.00    --   58.00  69.00-127.33   26
 67  ω    101.00 127.00   1.00    1.00    --   58.00  69.00-127.33   26
 68  ω     28.00  54.00   1.00    1.00    --   58.00  71.00 172.93   26
 69  ω     32.00  58.00   1.00    1.00    --   62.00  71.00 -43.04   26
 70  ω     36.00  62.00   1.00    1.00    --   66.00  71.00  37.46   26
 71  ω     37.00  66.00   1.00    1.00    --   66.00  69.00 109.56   29
 72  ω     36.00  62.00   1.00    1.00    --   66.00  71.00-107.32   26
 73  ω    113.00 138.00   1.00    1.00    --   66.00  71.00  37.46   25
 74  ω     37.00  64.00   1.00    1.00    --   66.00  69.00  65.92   27
 75  ω     36.00  63.00   1.00    1.00    --   66.00  71.00 -20.23   27
 76  ω    104.00 130.00   1.00    1.00    --   70.00  71.00 178.93   26
 77  ω     40.00  66.00   1.00    1.00    --   70.00  71.00 178.93   26
 78  ω     45.00  76.00   1.00    1.00    --   74.00  67.00 152.56   31
 79  ω     44.00  70.00   1.00    1.00    --   74.00  71.00 -89.78   26
 80  ω     51.00  77.00   1.00    4.00    --   78.00  71.00 108.62   26
 81  ω     50.00  75.00   1.00    4.00    --   78.00  68.00 -65.49   25
 82  ω     49.00  78.00   1.00    4.00    --   78.00  69.00  66.03   29
 83  ω     51.00  77.00   1.00    4.00    --   78.00  60.00  32.21   26
 84  ω     52.00  78.00   1.00    4.00    --   82.00  71.00 -49.83   26
 85  ω     54.00  80.00   1.00    4.00    --   82.00  64.00-139.01   26
 86  ω     53.00  81.00   1.00    4.00    --   82.00  67.00  -1.62   28
 87  ω     53.00  79.00   1.00    4.00    --   82.00  70.00-172.63   26
 88  ω     58.00  84.00   1.00    4.00    --   86.00  65.00 155.26   26
 89  ω     62.00  90.00   1.00    4.00    --   90.00  62.00 -83.54   28
 90  ω     61.00  87.00   1.00    4.00    --   90.00  66.00-111.06   26
 91  ω     61.00 100.00   1.00    4.00    --   90.00  67.00  31.07   39
 92  ω     61.00 104.00   1.00    4.00    --   90.00  67.00  91.03   43
 93  ω     61.00  87.00   1.00    4.00    --   90.00  67.00-130.01   26
 94  ω     66.00  95.00   1.00    4.00    --   94.00  62.00 115.99   29
 95  ω     73.00  99.00   1.00    4.00    --  102.00  69.00 -47.63   26
 96  ω     78.00 104.00   1.00    4.00    --  106.00  65.00  20.11   26
 97  ω     78.00 110.00   1.00    4.00    --  106.00  61.00  92.17   32
 98  ω    120.00 165.00   1.00    4.00    --  111.00  70.00 -40.69   45
 99  ω     81.00 107.00   1.00    4.00    --  111.00  70.00 -40.69   26
100  ω    137.00 163.00   1.00    4.00    --  111.00  61.00-180.00   26
101  ω     83.00 118.00   1.00    4.00    --  111.00  61.00-180.00   35
102  ω     40.00  65.00   1.00    4.00    --  111.00 -45.00-150.00   25
103  ω     85.00 115.00   1.00    4.00    --  111.00  60.00-163.39   30
104  ω    116.00 142.00   1.00    4.00    --  111.00  63.00 132.66   26
105  ω    123.00 177.00   1.00    4.00    --  111.00  61.00  60.00   54
106  ω    140.00 166.00   1.00    4.00    --  111.00  61.00 150.00   26
107  ω     84.00 111.00   1.00    4.00    --  111.00  61.00 150.00   27
108  ω     83.00 110.00   1.00    4.00    --  111.00  63.00 132.66   27
109  ω     83.00 118.00   1.00    4.00    --  111.00  61.00  60.00   35
110  ω     40.00  65.00   1.00    4.00    --  111.00 -45.00 120.00   25
111  ω    150.00 176.00   1.00    4.00    --  111.00  70.00-110.43   26
112  ω     81.00 113.00   1.00    4.00    --  111.00  70.00-110.43   32
113  ω    135.00 177.00   1.00    4.00    --  111.00  70.00 -89.37   42
114  ω    153.00 178.00   1.00    4.00    --  111.00  61.00-120.00   25
115  ω     83.00 109.00   1.00    4.00    --  111.00  61.00-120.00   26
116  ω    147.00 173.00   1.00    4.00    --  111.00  61.00-150.00   26
117  ω    142.00 168.00   1.00    4.00    --  111.00  61.00 120.00   26
118  ω     83.00 110.00   1.00    4.00    --  111.00  61.00-150.00   27
119  ω     81.00 107.00   1.00    4.00    --  111.00  70.00 -89.37   26
120  ω     83.00 109.00   1.00    4.00    --  111.00  61.00 120.00   26
121  ω    119.00 162.00   1.00    4.00    --  111.00  45.00   0.00   43
122  ω    129.00 178.00   1.00    4.00    --  111.00  61.00   0.00   49
123  ω     89.00 116.00   1.00    4.00    --  111.00  45.00   0.00   27
124  ω    128.00 165.00   1.00    4.00    --  111.00  61.00  30.00   37
125  ω     83.00 121.00   1.00    4.00    --  111.00  61.00  30.00   38
126  ω     83.00 113.00   1.00    4.00    --  111.00  61.00   0.00   30
127  ω    135.00 161.00   1.00    4.00    --  111.00  61.00  90.00   26
128  ω     84.00 122.00   1.00    4.00    --  111.00  61.00  90.00   38
129  ω     82.00 109.00   1.00    4.00    --  111.00  70.00  93.12   27
130  ω    120.00 150.00   1.00    4.00    --  111.00  61.00 -60.00   30
131  ω     83.00 117.00   1.00    4.00    --  111.00  61.00 -60.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0490806000
_diffrn_orient_matrix_UB_12      -0.0125923000
_diffrn_orient_matrix_UB_13      0.0088813000
_diffrn_orient_matrix_UB_21      0.0085107000
_diffrn_orient_matrix_UB_22      -0.1228683000
_diffrn_orient_matrix_UB_23      0.0406957000
_diffrn_orient_matrix_UB_31      0.0055649000
_diffrn_orient_matrix_UB_32      0.0769716000
_diffrn_orient_matrix_UB_33      0.0664811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            86957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.500
_diffrn_reflns_theta_min         4.418
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0272
_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)+(0.0437P)²+3.7829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6368
_reflns_number_total             6721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00044k2.cif
_cod_data_source_block           071mhar23_auto
_cod_depositor_comments
'Adding full bibliography for 7718002--7718016.cif.'
_cod_database_code               7718004
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C53 H86 Ca2 N4 O2 Si4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.576
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C23(H23), C14(H14), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C19(H19), C9(H9), C7(H7), C8(H8), C31(H31), C30(H30),
 C29(H29)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C4(H4A,H4B,H4C),
 C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C12(H12A,H12B,
 H12C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C24(H24A,H24B,H24C), C15(H15A,H15B,
 H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.660
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.55860(2) 0.74444(2) 0.27961(2) 0.01934(6) Uani 1 1 d . . . . .
Si2 Si 0.49047(2) 0.85677(3) 0.37928(2) 0.01827(7) Uani 1 1 d . . . . .
Si1 Si 0.58909(2) 0.95620(3) 0.37744(2) 0.02452(8) Uani 1 1 d . . . . .
O1 O 0.53931(2) 0.89891(7) 0.35768(4) 0.02376(16) Uani 1 1 d . . . . .
N2 N 0.47981(3) 0.72826(9) 0.32921(4) 0.01969(18) Uani 1 1 d . . . . .
N1 N 0.61694(3) 0.86724(9) 0.32453(5) 0.02207(18) Uani 1 1 d . . . . .
C17 C 0.46371(3) 0.61193(10) 0.35302(5) 0.0199(2) Uani 1 1 d . . . . .
C22 C 0.49272(4) 0.51061(10) 0.37036(5) 0.0220(2) Uani 1 1 d . . . . .
C26 C 0.54153(4) 0.53207(10) 0.37784(5) 0.0224(2) Uani 1 1 d . . . . .
H26 H 0.5465 0.6254 0.3802 0.027 Uiso 1 1 calc R U . . .
C18 C 0.41842(4) 0.58894(11) 0.35671(6) 0.0243(2) Uani 1 1 d . . . . .
C5 C 0.66287(3) 0.87411(11) 0.32628(6) 0.0242(2) Uani 1 1 d . . . . .
C3 C 0.49283(4) 0.81966(12) 0.47178(6) 0.0303(2) Uani 1 1 d . . . . .
H3A H 0.5126 0.7485 0.4815 0.045 Uiso 1 1 calc R U . . .
H3B H 0.4637 0.7973 0.4847 0.045 Uiso 1 1 calc R U . . .
H3C H 0.5034 0.8937 0.4979 0.045 Uiso 1 1 calc R U . . .
C27 C 0.56342(4) 0.48262(12) 0.31520(6) 0.0285(2) Uani 1 1 d . . . . .
H27A H 0.5637 0.3900 0.3159 0.043 Uiso 1 1 calc R U . . .
H27B H 0.5934 0.5142 0.3162 0.043 Uiso 1 1 calc R U . . .
H27C H 0.5471 0.5122 0.2736 0.043 Uiso 1 1 calc R U . . .
C28 C 0.56334(4) 0.47413(12) 0.44307(6) 0.0294(2) Uani 1 1 d . . . . .
H28A H 0.5484 0.5034 0.4825 0.044 Uiso 1 1 calc R U . . .
H28B H 0.5939 0.5002 0.4481 0.044 Uiso 1 1 calc R U . . .
H28C H 0.5616 0.3818 0.4403 0.044 Uiso 1 1 calc R U . . .
C21 C 0.47668(4) 0.38974(11) 0.38070(6) 0.0282(2) Uani 1 1 d . . . . .
H21 H 0.4965 0.3221 0.3898 0.034 Uiso 1 1 calc R U . . .
C20 C 0.43240(4) 0.36597(12) 0.37799(7) 0.0333(3) Uani 1 1 d . . . . .
H20 H 0.4218 0.2824 0.3829 0.040 Uiso 1 1 calc R U . . .
C19 C 0.40386(4) 0.46631(12) 0.36804(7) 0.0311(3) Uani 1 1 d . . . . .
H19 H 0.3735 0.4513 0.3689 0.037 Uiso 1 1 calc R U . . .
C10 C 0.68918(4) 0.78483(12) 0.36443(6) 0.0298(2) Uani 1 1 d . . . . .
C6 C 0.68414(4) 0.96765(12) 0.28880(6) 0.0293(2) Uani 1 1 d . . . . .
C23 C 0.38500(4) 0.69528(12) 0.35365(6) 0.0284(2) Uani 1 1 d . . . . .
H23 H 0.3993 0.7729 0.3368 0.034 Uiso 1 1 calc R U . . .
C4 C 0.45542(4) 0.99616(11) 0.35722(7) 0.0307(2) Uani 1 1 d . . . . .
H4A H 0.4680 1.0713 0.3801 0.046 Uiso 1 1 calc R U . . .
H4B H 0.4262 0.9813 0.3721 0.046 Uiso 1 1 calc R U . . .
H4C H 0.4537 1.0092 0.3078 0.046 Uiso 1 1 calc R U . . .
C14 C 0.67008(4) 0.67752(13) 0.40387(7) 0.0357(3) Uani 1 1 d . . . . .
H14 H 0.6377 0.6853 0.3988 0.043 Uiso 1 1 calc R U . . .
C11 C 0.65914(4) 1.06494(13) 0.24507(6) 0.0328(3) Uani 1 1 d . . . . .
H11 H 0.6274 1.0511 0.2499 0.039 Uiso 1 1 calc R U . . .
C9 C 0.73447(4) 0.79347(14) 0.36535(8) 0.0391(3) Uani 1 1 d . . . . .
H9 H 0.7518 0.7341 0.3913 0.047 Uiso 1 1 calc R U . . .
C7 C 0.72959(4) 0.97120(14) 0.29140(8) 0.0377(3) Uani 1 1 d . . . . .
H7 H 0.7435 1.0340 0.2662 0.045 Uiso 1 1 calc R U . . .
C25 C 0.34502(4) 0.66805(14) 0.30630(8) 0.0402(3) Uani 1 1 d . . . . .
H25A H 0.3540 0.6474 0.2609 0.060 Uiso 1 1 calc R U . . .
H25B H 0.3262 0.7427 0.3035 0.060 Uiso 1 1 calc R U . . .
H25C H 0.3291 0.5965 0.3240 0.060 Uiso 1 1 calc R U . . .
C8 C 0.75465(4) 0.88563(15) 0.32962(8) 0.0432(3) Uani 1 1 d . . . . .
H8 H 0.7855 0.8902 0.3313 0.052 Uiso 1 1 calc R U . . .
C13 C 0.67021(5) 1.20051(14) 0.26792(8) 0.0438(3) Uani 1 1 d . . . . .
H13A H 0.6666 1.2089 0.3168 0.066 Uiso 1 1 calc R U . . .
H13B H 0.6507 1.2597 0.2426 0.066 Uiso 1 1 calc R U . . .
H13C H 0.7004 1.2195 0.2590 0.066 Uiso 1 1 calc R U . . .
C16 C 0.68240(5) 0.54820(14) 0.37598(9) 0.0448(3) Uani 1 1 d . . . . .
H16A H 0.6717 0.5417 0.3280 0.067 Uiso 1 1 calc R U . . .
H16B H 0.6692 0.4814 0.4022 0.067 Uiso 1 1 calc R U . . .
H16C H 0.7141 0.5388 0.3799 0.067 Uiso 1 1 calc R U . . .
C12 C 0.66733(5) 1.04979(17) 0.16965(7) 0.0464(4) Uani 1 1 d . . . . .
H12A H 0.6983 1.0620 0.1636 0.070 Uiso 1 1 calc R U . . .
H12B H 0.6503 1.1129 0.1428 0.070 Uiso 1 1 calc R U . . .
H12C H 0.6586 0.9649 0.1543 0.070 Uiso 1 1 calc R U . . .
C1 C 0.60367(5) 0.93433(18) 0.47034(7) 0.0466(4) Uani 1 1 d . . . . .
H1A H 0.5998 0.8454 0.4825 0.070 Uiso 1 1 calc R U . . .
H1B H 0.5848 0.9872 0.4965 0.070 Uiso 1 1 calc R U . . .
H1C H 0.6341 0.9589 0.4808 0.070 Uiso 1 1 calc R U . . .
C2 C 0.58307(6) 1.12978(13) 0.36374(10) 0.0516(4) Uani 1 1 d . . . . .
H2A H 0.5762 1.1467 0.3152 0.077 Uiso 1 1 calc R U . . .
H2B H 0.6103 1.1722 0.3788 0.077 Uiso 1 1 calc R U . . .
H2C H 0.5595 1.1617 0.3900 0.077 Uiso 1 1 calc R U . . .
C24 C 0.37117(5) 0.72280(17) 0.42603(8) 0.0473(4) Uani 1 1 d . . . . .
H24A H 0.3567 0.6483 0.4434 0.071 Uiso 1 1 calc R U . . .
H24B H 0.3511 0.7946 0.4245 0.071 Uiso 1 1 calc R U . . .
H24C H 0.3970 0.7430 0.4561 0.071 Uiso 1 1 calc R U . . .
C15 C 0.68435(6) 0.68290(18) 0.48033(8) 0.0532(4) Uani 1 1 d . . . . .
H15A H 0.7157 0.6670 0.4869 0.080 Uiso 1 1 calc R U . . .
H15B H 0.6686 0.6185 0.5045 0.080 Uiso 1 1 calc R U . . .
H15C H 0.6778 0.7666 0.4982 0.080 Uiso 1 1 calc R U . . .
C31 C 0.74994(8) 0.2280(3) 0.56870(11) 0.0817(8) Uani 1 1 d . . . . .
H31 H 0.7500 0.2131 0.6163 0.098 Uiso 1 1 calc R U . . .
C30 C 0.76534(7) 0.3416(3) 0.54556(11) 0.0770(7) Uani 1 1 d . . . . .
H30 H 0.7758 0.4040 0.5773 0.092 Uiso 1 1 calc R U . . .
C29 C 0.76559(7) 0.3649(3) 0.47656(12) 0.0776(7) Uani 1 1 d . . . . .
H29 H 0.7762 0.4428 0.4604 0.093 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 0.0181 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_
_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
O1 Ca1 N2 120.42(3) . 2_655 ?
O1 Ca1 N2 61.90(3) . . ?
N2 Ca1 N2 85.31(3) 2_655 . ?
N1 Ca1 O1 65.77(3) . . ?
N1 Ca1 N2 126.00(3) . . ?
N1 Ca1 N2 134.41(3) . 2_655 ?
O1 Si2 Ca1 101.55(3) . 2_655 ?
O1 Si2 N2 102.04(4) . . ?
O1 Si2 C3 109.64(5) . . ?
O1 Si2 C4 104.46(5) . . ?
N2 Si2 Ca1 34.35(3) . 2_655 ?
N2 Si2 C3 113.06(5) . . ?
N2 Si2 C4 114.49(5) . . ?
C3 Si2 Ca1 140.38(4) . 2_655 ?
C3 Si2 C4 112.18(6) . . ?
C4 Si2 Ca1 81.81(4) . 2_655 ?
O1 Si1 N1 98.81(4) . . ?
O1 Si1 C1 109.64(6) . . ?
O1 Si1 C2 104.12(7) . . ?
N1 Si1 C1 116.05(6) . . ?
N1 Si1 C2 120.77(6) . . ?
C2 Si1 C1 106.17(8) . . ?
Si2 O1 Ca1 104.95(4) . . ?
Si2 O1 Si1 151.15(5) . . ?
Si1 O1 Ca1 97.69(3) . . ?
Ca1 N2 Ca1 94.16(3) 2_655 . ?
Si2 N2 Ca1 91.01(4) . . ?
Si2 N2 Ca1 121.89(5) . 2_655 ?
C17 N2 Ca1 121.43(6) . . ?
C17 N2 Ca1 101.34(6) . 2_655 ?
C17 N2 Si2 124.12(7) . . ?
Si1 N1 Ca1 97.63(4) . . ?
C5 N1 Ca1 141.05(7) . . ?
C5 N1 Si1 120.60(7) . . ?
N2 C17 Ca1 51.02(5) . 2_655 ?
N2 C17 C22 120.33(9) . . ?
N2 C17 C18 122.15(9) . . ?
C22 C17 Ca1 131.50(7) . 2_655 ?
C22 C17 C18 117.42(10) . . ?
C18 C17 Ca1 87.69(6) . 2_655 ?
C17 C22 C26 120.79(10) . . ?
C21 C22 C17 120.31(10) . . ?
C21 C22 C26 118.90(10) . . ?
C22 C26 H26 107.4 . . ?
C22 C26 C27 111.05(9) . . ?
C22 C26 C28 113.16(9) . . ?
C27 C26 H26 107.4 . . ?
C28 C26 H26 107.4 . . ?
C28 C26 C27 110.11(9) . . ?
C17 C18 C23 122.27(10) . . ?
C19 C18 C17 119.62(10) . . ?
C19 C18 C23 117.97(10) . . ?
N1 C5 C10 120.64(11) . . ?
N1 C5 C6 121.35(10) . . ?
C6 C5 C10 117.99(10) . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.37(11) . . ?
C20 C21 H21 119.3 . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.71(11) . . ?
C19 C20 H20 120.6 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.86(11) . . ?
C20 C19 H19 119.1 . . ?
C5 C10 C14 122.63(11) . . ?
C9 C10 C5 119.60(13) . . ?
C9 C10 C14 117.76(12) . . ?
C5 C6 C11 122.20(10) . . ?
C7 C6 C5 119.82(12) . . ?
C7 C6 C11 117.99(12) . . ?
C18 C23 H23 108.0 . . ?
C18 C23 C24 109.46(10) . . ?
C25 C23 C18 113.61(11) . . ?
C25 C23 H23 108.0 . . ?
C25 C23 C24 109.70(11) . . ?
C24 C23 H23 108.0 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C14 H14 108.0 . . ?
C10 C14 C16 111.71(12) . . ?
C10 C14 C15 112.23(12) . . ?
C16 C14 H14 108.0 . . ?
C16 C14 C15 108.83(12) . . ?
C15 C14 H14 108.0 . . ?
C6 C11 H11 107.9 . . ?
C6 C11 C13 112.04(11) . . ?
C6 C11 C12 111.53(12) . . ?
C13 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 109.47(12) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.79(13) . . ?
C8 C9 H9 119.1 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.53(13) . . ?
C8 C7 H7 119.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C8 C7 119.25(12) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C29 121.0(2) . 7_656 ?
C29 C31 H31 119.5 7_656 . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C29 H29 120.7 7_656 . ?
C30 C29 C31 118.6(3) . 7_656 ?
C30 C29 H29 120.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.3495(8) . ?
Ca1 N2 2.6863(9) . ?
Ca1 N2 2.3789(9) 2_655 ?
Ca1 N1 2.3401(9) . ?
Si2 Ca1 3.5792(3) 2_655 ?
Si2 O1 1.6541(8) . ?
Si2 N2 1.6981(9) . ?
Si2 C3 1.8593(12) . ?
Si2 C4 1.8614(12) . ?
Si1 O1 1.6696(8) . ?
Si1 N1 1.6838(9) . ?
Si1 C1 1.8665(15) . ?
Si1 C2 1.8644(15) . ?
N2 Ca1 2.3788(9) 2_655 ?
N2 C17 1.4196(14) . ?
N1 C5 1.4153(14) . ?
C17 Ca1 3.0003(10) 2_655 ?
C17 C22 1.4220(15) . ?
C17 C18 1.4238(15) . ?
C22 C26 1.5179(15) . ?
C22 C21 1.3917(16) . ?
C26 H26 1.0000 . ?
C26 C27 1.5390(15) . ?
C26 C28 1.5341(15) . ?
C18 C19 1.3965(16) . ?
C18 C23 1.5240(16) . ?
C5 C10 1.4240(17) . ?
C5 C6 1.4225(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.3849(18) . ?
C20 H20 0.9500 . ?
C20 C19 1.3838(18) . ?
C19 H19 0.9500 . ?
C10 C14 1.5183(19) . ?
C10 C9 1.3974(17) . ?
C6 C11 1.5168(19) . ?
C6 C7 1.3982(16) . ?
C23 H23 1.0000 . ?
C23 C25 1.5185(17) . ?
C23 C24 1.5439(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C16 1.533(2) . ?
C14 C15 1.539(2) . ?
C11 H11 1.0000 . ?
C11 C13 1.5348(19) . ?
C11 C12 1.5323(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C8 H8 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.382(4) . ?
C31 C29 1.388(4) 7_656 ?
C30 H30 0.9500 . ?
C30 C29 1.381(3) . ?
C29 C31 1.388(4) 7_656 ?
C29 H29 0.9500 . ?
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
Ca1 Si2 O1 Ca1 -38.21(3) 2_655 . . . ?
Ca1 Si2 O1 Si1 -178.71(10) 2_655 . . . ?
Ca1 Si2 N2 Ca1 95.54(5) 2_655 . . . ?
Ca1 Si2 N2 C17 -134.52(11) 2_655 . . . ?
Ca1 N2 C17 Ca1 -102.08(6) . . . 2_655 ?
Ca1 N2 C17 C22 120.94(9) 2_655 . . . ?
Ca1 N2 C17 C22 18.86(12) . . . . ?
Ca1 N2 C17 C18 -55.27(10) 2_655 . . . ?
Ca1 N2 C17 C18 -157.36(8) . . . . ?
Ca1 N1 C5 C10 -71.40(15) . . . . ?
Ca1 N1 C5 C6 106.89(13) . . . . ?
Ca1 C17 C22 C26 75.54(13) 2_655 . . . ?
Ca1 C17 C22 C21 -104.41(11) 2_655 . . . ?
Ca1 C17 C18 C19 128.20(10) 2_655 . . . ?
Ca1 C17 C18 C23 -56.16(10) 2_655 . . . ?
Si2 N2 C17 Ca1 141.87(9) . . . 2_655 ?
Si2 N2 C17 C22 -97.19(11) . . . . ?
Si2 N2 C17 C18 86.60(12) . . . . ?
Si1 N1 C5 C10 96.33(11) . . . . ?
Si1 N1 C5 C6 -85.38(12) . . . . ?
O1 Si2 N2 Ca1 2.62(4) . . . . ?
O1 Si2 N2 Ca1 -92.92(5) . . . 2_655 ?
O1 Si2 N2 C17 132.56(8) . . . . ?
O1 Si1 N1 Ca1 -2.63(5) . . . . ?
O1 Si1 N1 C5 -174.88(9) . . . . ?
N2 Si2 O1 Ca1 -3.10(5) . . . . ?
N2 Si2 O1 Si1 -143.60(11) . . . . ?
N2 C17 C22 C26 12.63(15) . . . . ?
N2 C17 C22 C21 -167.32(10) . . . . ?
N2 C17 C18 C19 167.95(10) . . . . ?
N2 C17 C18 C23 -16.40(16) . . . . ?
N1 Si1 O1 Ca1 2.62(5) . . . . ?
N1 Si1 O1 Si2 144.29(11) . . . . ?
N1 C5 C10 C14 1.02(17) . . . . ?
N1 C5 C10 C9 179.95(11) . . . . ?
N1 C5 C6 C11 0.03(17) . . . . ?
N1 C5 C6 C7 -179.62(11) . . . . ?
C17 C22 C26 C27 -103.28(11) . . . . ?
C17 C22 C26 C28 132.29(11) . . . . ?
C17 C22 C21 C20 -3.40(17) . . . . ?
C17 C18 C19 C20 2.05(19) . . . . ?
C17 C18 C23 C25 134.45(12) . . . . ?
C17 C18 C23 C24 -102.55(13) . . . . ?
C22 C17 C18 C19 -8.37(15) . . . . ?
C22 C17 C18 C23 167.28(10) . . . . ?
C22 C21 C20 C19 -3.18(19) . . . . ?
C26 C22 C21 C20 176.65(11) . . . . ?
C18 C17 C22 C26 -170.98(9) . . . . ?
C18 C17 C22 C21 9.07(15) . . . . ?
C5 C10 C14 C16 116.63(13) . . . . ?
C5 C10 C14 C15 -120.83(13) . . . . ?
C5 C10 C9 C8 -0.7(2) . . . . ?
C5 C6 C11 C13 120.64(12) . . . . ?
C5 C6 C11 C12 -116.26(13) . . . . ?
C5 C6 C7 C8 0.05(19) . . . . ?
C3 Si2 O1 Ca1 116.99(5) . . . . ?
C3 Si2 O1 Si1 -23.51(13) . . . . ?
C3 Si2 N2 Ca1 -115.05(5) . . . . ?
C3 Si2 N2 Ca1 149.41(6) . . . 2_655 ?
C3 Si2 N2 C17 14.89(10) . . . . ?
C21 C22 C26 C27 76.67(12) . . . . ?
C21 C22 C26 C28 -47.76(14) . . . . ?
C21 C20 C19 C18 3.9(2) . . . . ?
C19 C18 C23 C25 -49.83(15) . . . . ?
C19 C18 C23 C24 73.16(15) . . . . ?
C10 C5 C6 C11 178.36(11) . . . . ?
C10 C5 C6 C7 -1.29(17) . . . . ?
C10 C9 C8 C7 -0.6(2) . . . . ?
C6 C5 C10 C14 -177.32(11) . . . . ?
C6 C5 C10 C9 1.60(17) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C23 C18 C19 C20 -173.78(12) . . . . ?
C4 Si2 O1 Ca1 -122.62(5) . . . . ?
C4 Si2 O1 Si1 96.88(12) . . . . ?
C4 Si2 N2 Ca1 19.27(7) . . . 2_655 ?
C4 Si2 N2 Ca1 114.81(5) . . . . ?
C4 Si2 N2 C17 -115.25(9) . . . . ?
C14 C10 C9 C8 178.27(13) . . . . ?
C11 C6 C7 C8 -179.61(12) . . . . ?
C9 C10 C14 C16 -62.32(15) . . . . ?
C9 C10 C14 C15 60.22(16) . . . . ?
C7 C6 C11 C13 -59.70(15) . . . . ?
C7 C6 C11 C12 63.40(15) . . . . ?
C1 Si1 O1 Ca1 -119.20(6) . . . . ?
C1 Si1 O1 Si2 22.47(13) . . . . ?
C1 Si1 N1 Ca1 114.40(7) . . . . ?
C1 Si1 N1 C5 -57.86(11) . . . . ?
C2 Si1 O1 Ca1 127.56(6) . . . . ?
C2 Si1 O1 Si2 -90.77(12) . . . . ?
C2 Si1 N1 Ca1 -114.93(8) . . . . ?
C2 Si1 N1 C5 72.82(12) . . . . ?
C31 C30 C29 C31 0.1(3) . . . 7_656 ?
C29 C31 C30 C29 -0.1(3) 7_656 . . . ?
