#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:03:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718006.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_7718006
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         'C68 H128 Ca2 K2 N6 O2 Si8, 0.5(C6 H6)'
_chemical_formula_sum            'C71 H131 Ca2 K2 N6 O2 Si8'
_chemical_formula_weight         1483.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-20
_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                88.998(2)
_cell_angle_beta                 80.120(2)
_cell_angle_gamma                75.017(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5062(3)
_cell_length_b                   19.0448(6)
_cell_length_c                   20.7624(6)
_cell_measurement_reflns_used    19430
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.3260
_cell_measurement_theta_min      4.0980
_cell_volume                     4328.1(2)
_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 2014/5 (Sheldrick, 2014)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -18.00   1.00    1.00    --  -41.40   0.00 -30.00  103
  2  ω    -41.00   7.00   1.00    1.00    --  -41.40  57.00 120.00   48
  3  ω     -2.00  25.00   1.00    1.00    --  -41.40  19.00-180.00   27
  4  ω    -40.00   7.00   1.00    1.00    --  -41.40  57.00 -60.00   47
  5  ω      7.00  45.00   1.00    1.00    --  -41.40   0.00 -30.00   38
  6  ω     30.00  86.00   1.00    1.00    --   41.40-125.00-120.00   56
  7  ω     30.00  89.00   1.00    1.00    --   41.40-125.00  60.00   59
  8  ω     80.00 177.00   1.00    3.14    --  111.00  15.00  90.00   97
  9  ω    114.00 141.00   1.00    3.14    --  111.00  77.00 120.00   27
 10  ω     34.00  74.00   1.00    3.14    --  111.00 -94.00-120.00   40
 11  ω     45.00  87.00   1.00    3.14    --  111.00 -94.00 -30.00   42
 12  ω     41.00  71.00   1.00    3.14    --  111.00 -45.00  90.00   30
 13  ω     41.00  68.00   1.00    3.14    --  111.00 -45.00-150.00   27
 14  ω    109.00 176.00   1.00    3.14    --  111.00  77.00 150.00   67
 15  ω     67.00 125.00   1.00    3.14    --  111.00  15.00 -90.00   58
 16  ω     40.00  71.00   1.00    3.14    --  111.00 -45.00 150.00   31
 17  ω     94.00 125.00   1.00    3.14    --  111.00 -77.00  30.00   31
 18  ω     75.00 109.00   1.00    3.14    --  111.00-111.00 -30.00   34
 19  ω    133.00 177.00   1.00    3.14    --  111.00  77.00  90.00   44
 20  ω     63.00 109.00   1.00    3.14    --  111.00-111.00  30.00   46
 21  ω     67.00 105.00   1.00    3.14    --  111.00-111.00-180.00   38
 22  ω    126.00 153.00   1.00    3.14    --  111.00  15.00 -90.00   27
 23  ω     40.00  90.00   1.00    3.14    --  111.00-111.00 -60.00   50
 24  ω     40.00  65.00   1.00    3.14    --  111.00 -45.00-120.00   25
 25  ω     43.00 105.00   1.00    3.14    --  111.00-111.00  90.00   62
 26  ω     67.00 109.00   1.00    3.14    --  111.00-111.00-150.00   42
 27  ω     91.00 178.00   1.00    3.14    --  111.00  30.00 -30.00   87
 28  ω     45.00  71.00   1.00    3.14    --  111.00 -45.00 -60.00   26
 29  ω     39.00  70.00   1.00    3.14    --  111.00-111.00 120.00   31
 30  ω     83.00 109.00   1.00    3.14    --  111.00-111.00 120.00   26
 31  ω     61.00  86.00   1.00    3.14    --  111.00 -61.00  90.00   25
 32  ω     42.00  70.00   1.00    3.14    --  111.00 -45.00  30.00   28
 33  ω     66.00 105.00   1.00    3.14    --  111.00-111.00  60.00   39
 34  ω     55.00  88.00   1.00    3.14    --  111.00 -61.00-120.00   33
 35  ω     80.00 108.00   1.00    3.14    --  111.00-111.00-120.00   28
 36  ω     96.00 149.00   1.00    3.14    --  111.00  45.00 120.00   53
 37  ω     42.00  72.00   1.00    3.14    --  111.00 -45.00 120.00   30
 38  ω     43.00 109.00   1.00    3.14    --  111.00-111.00 -90.00   66
 39  ω     86.00 126.00   1.00    3.14    --  111.00 178.00  90.00   40
 40  ω     58.00  83.00   1.00    3.14    --  111.00 -61.00  60.00   25
 41  ω     42.00  69.00   1.00    3.14    --  111.00 -77.00  30.00   27
 42  ω     -2.00  23.00   1.00    1.00    --   34.00  90.00  83.33   25
 43  ω      0.00  29.00   1.00    1.00    --   34.00  85.00-126.59   29
 44  ω     -4.00  35.00   1.00    1.00    --  -41.40  19.00 150.00   39
 45  ω    -43.00 -36.00   1.00    1.00    --  -41.40 -57.00  60.00    7
;
_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      -0.0705176000
_diffrn_orient_matrix_UB_12      -0.0590956000
_diffrn_orient_matrix_UB_13      0.0094532000
_diffrn_orient_matrix_UB_21      0.0029148000
_diffrn_orient_matrix_UB_22      -0.0036867000
_diffrn_orient_matrix_UB_23      -0.0743421000
_diffrn_orient_matrix_UB_31      0.1217441000
_diffrn_orient_matrix_UB_32      -0.0592607000
_diffrn_orient_matrix_UB_33      -0.0078085000
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49068
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.597
_diffrn_reflns_theta_min         4.038
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.386
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             1610
_exptl_crystal_recrystallization_method
'Crystallised from concentrated benzene solution at room temperature'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.059
_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     883
_refine_ls_number_reflns         17878
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0430
_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)+(0.0536P)²+1.0520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14246
_reflns_number_total             17878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00044k2.cif
_cod_data_source_block           061ljm23
_cod_depositor_comments
'Adding full bibliography for 7718002--7718016.cif.'
_cod_database_code               7718006
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C89 H131 Ca2 N6 O2 Si8 K2'
_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   0.687
_shelx_estimated_absorpt_t_min   0.537
_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. Restrained distances
 C74-C69 = C71-C72 = C72-C73
 1.37 with sigma of 0.02
 C74-C73
 1.38 with sigma of 0.02
 C69-C70 = C70-C71
 1.36 with sigma of 0.02
 C74-C70 = C70-C72 = C71-C73
 2.37 with sigma of 0.04
 C74-C72
 2.38 with sigma of 0.04
 C69-C71
 2.36 with sigma of 0.04
 C74-C69 \\sim C69-C70 \\sim C70-C71 \\sim C71-C72 \\sim C72-C73 \\sim C73-C74
 with sigma of 0.02
 C74-C72 \\sim C74-C70 \\sim C72-C70 \\sim C71-C69 \\sim C71-C73 \\sim C73-C69
 with sigma of 0.04
3. Restrained planarity
 C69, C70, C71, C72, C73, C74
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C69, C70, C71, C72, C73, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74, C69, C70, C71, C73, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C69(0.5) H69(0.5) C70(0.5) H70(0.5) C71(0.5) H71(0.5) C72(0.5)
 H72(0.5) C73(0.5) H73(0.5) C74(0.5) H74(0.5)
7.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C45(H45), C48(H48), C57(H57), C60(H60)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C41(H41), C42(H42),
 C43(H43), C53(H53), C54(H54), C55(H55), C69(H69), C70(H70), C71(H71), C72(H72),
  C73(H73), C74(H74)
7.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C12(H12a,
 H12b,H12c), C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c),
 C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C28(H28a,H28b,
 H28c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C32(H32a,
 H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c),
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C46(H46a,H46b,
 H46c), C47(H47a,H47b,H47c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C58(H58a,
 H58b,H58c), C59(H59a,H59b,H59c), C61(H61a,H61b,H61c), C62(H62a,H62b,H62c),
 C63(H63a,H63b,H63c), C64(H64a,H64b,H64c), C65(H65a,H65b,H65c), C66(H66a,H66b,
 H66c), C67(H67a,H67b,H67c), C68(H68a,H68b,H68c)
;
_ins_header
;
TITL 061ljm23 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  11.506203  19.044769  20.762445  88.9976  80.1201  75.0173
ZERR    2.00   0.000332   0.000610   0.000603   0.0025   0.0024   0.0026
LATT  1
SFAC C H N O Si K Ca
UNIT 178.00 262.00 12.00 4.00 16.00 4.00 4.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
SIZE 0.12 0.16 0.21
TREF
HKLF 4
END
;
_olex2_exptl_crystal_mounting_method
'mounted on a MiTeGen MicroMount using perfluoropolyether oil and rapidly transferred to a goniometer head on a diffractometer fitted with an Oxford Cryostream open-flow nitrogen cooling device'
_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 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.758
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.59575(4) 0.17130(2) 0.14594(2) 0.02632(9) Uani 1 1 d . . . . .
Ca2 Ca 0.35782(4) 0.33944(2) 0.66011(2) 0.02728(9) Uani 1 1 d . . . . .
K1 K 0.63358(5) 0.18489(3) 0.33942(3) 0.03822(12) Uani 1 1 d . . . . .
K2 K 0.32097(5) 0.31618(3) 0.86467(3) 0.03907(12) Uani 1 1 d . . . . .
Si1 Si 0.68217(5) 0.13025(3) -0.00064(3) 0.02520(12) Uani 1 1 d . . . . .
Si2 Si 0.85040(5) 0.06485(3) 0.10854(3) 0.02313(11) Uani 1 1 d . . . . .
Si3 Si 0.43893(5) 0.10069(3) 0.25876(3) 0.03060(13) Uani 1 1 d . . . . .
Si4 Si 0.37886(5) 0.27071(3) 0.26136(3) 0.03114(13) Uani 1 1 d . . . . .
Si5 Si 0.28209(6) 0.38460(3) 0.52701(3) 0.02947(12) Uani 1 1 d . . . . .
Si6 Si 0.10800(5) 0.45004(3) 0.66303(3) 0.02840(12) Uani 1 1 d . . . . .
Si7 Si 0.57235(6) 0.23009(3) 0.73839(3) 0.03289(13) Uani 1 1 d . . . . .
Si8 Si 0.51872(5) 0.39887(3) 0.74620(3) 0.03018(13) Uani 1 1 d . . . . .
O1 O 0.74199(13) 0.09034(8) 0.06236(7) 0.0274(3) Uani 1 1 d . . . . .
O2 O 0.22316(14) 0.42447(8) 0.60050(7) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.57069(16) 0.19901(9) 0.03802(9) 0.0264(3) Uani 1 1 d . . . . .
N2 N 0.79191(15) 0.12366(9) 0.17310(9) 0.0251(3) Uani 1 1 d . . . . .
N3 N 0.46519(16) 0.18400(10) 0.24897(9) 0.0289(4) Uani 1 1 d . . . . .
N4 N 0.38585(18) 0.31189(9) 0.54752(9) 0.0309(4) Uani 1 1 d . . . . .
N5 N 0.15939(16) 0.39146(9) 0.71992(9) 0.0291(4) Uani 1 1 d . . . . .
N6 N 0.48784(16) 0.31725(9) 0.73964(10) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.8062(2) 0.15450(14) -0.06048(13) 0.0408(6) Uani 1 1 d . . . . .
H1A H 0.8395 0.1889 -0.0396 0.061 Uiso 1 1 calc R U . . .
H1B H 0.7728 0.1768 -0.0985 0.061 Uiso 1 1 calc R U . . .
H1C H 0.8714 0.1104 -0.0747 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6315(2) 0.05963(12) -0.04156(12) 0.0370(5) Uani 1 1 d . . . . .
H2A H 0.7030 0.0248 -0.0660 0.055 Uiso 1 1 calc R U . . .
H2B H 0.5771 0.0830 -0.0717 0.055 Uiso 1 1 calc R U . . .
H2C H 0.5878 0.0340 -0.0085 0.055 Uiso 1 1 calc R U . . .
C3 C 1.00268(19) 0.07224(12) 0.06412(12) 0.0320(4) Uani 1 1 d . . . . .
H3A H 1.0454 0.0266 0.0399 0.048 Uiso 1 1 calc R U . . .
H3B H 1.0514 0.0818 0.0957 0.048 Uiso 1 1 calc R U . . .
H3C H 0.9909 0.1122 0.0335 0.048 Uiso 1 1 calc R U . . .
C4 C 0.85736(19) -0.03397(10) 0.11945(11) 0.0276(4) Uani 1 1 d . . . . .
H4A H 0.7809 -0.0389 0.1459 0.041 Uiso 1 1 calc R U . . .
H4B H 0.9258 -0.0568 0.1416 0.041 Uiso 1 1 calc R U . . .
H4C H 0.8691 -0.0579 0.0766 0.041 Uiso 1 1 calc R U . . .
C5 C 0.47722(19) 0.25401(11) 0.01996(10) 0.0267(4) Uani 1 1 d . . . . .
C6 C 0.3570(2) 0.24474(12) 0.02362(11) 0.0291(4) Uani 1 1 d . . . . .
C7 C 0.2599(2) 0.30486(13) 0.01754(11) 0.0336(5) Uani 1 1 d . . . . .
H7 H 0.1797 0.2985 0.0223 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2772(2) 0.37337(12) 0.00485(12) 0.0364(5) Uani 1 1 d . . . . .
H8 H 0.2099 0.4137 0.0016 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3948(2) 0.38191(11) -0.00299(11) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.4076 0.4285 -0.0130 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4952(2) 0.32406(11) 0.00344(11) 0.0294(4) Uani 1 1 d . . . . .
C11 C 0.3306(2) 0.17133(12) 0.03827(12) 0.0324(5) Uani 1 1 d . . . . .
H11 H 0.4104 0.1354 0.0403 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2762(3) 0.14530(14) -0.01607(14) 0.0448(6) Uani 1 1 d . . . . .
H12A H 0.1979 0.1796 -0.0195 0.067 Uiso 1 1 calc R U . . .
H12B H 0.2633 0.0971 -0.0059 0.067 Uiso 1 1 calc R U . . .
H12C H 0.3325 0.1424 -0.0577 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2488(2) 0.17274(15) 0.10477(14) 0.0448(6) Uani 1 1 d . . . . .
H13A H 0.2865 0.1889 0.1387 0.067 Uiso 1 1 calc R U . . .
H13B H 0.2389 0.1238 0.1143 0.067 Uiso 1 1 calc R U . . .
H13C H 0.1687 0.2064 0.1040 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6210(2) 0.33732(12) -0.00454(13) 0.0364(5) Uani 1 1 d . . . . .
H14 H 0.6769 0.2931 0.0105 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6712(3) 0.3476(2) -0.07620(17) 0.0608(9) Uani 1 1 d . . . . .
H15A H 0.6267 0.3948 -0.0902 0.091 Uiso 1 1 calc R U . . .
H15B H 0.6608 0.3088 -0.1033 0.091 Uiso 1 1 calc R U . . .
H15C H 0.7582 0.3457 -0.0810 0.091 Uiso 1 1 calc R U . . .
C16 C 0.6228(3) 0.40222(15) 0.0376(2) 0.0606(9) Uani 1 1 d . . . . .
H16A H 0.7071 0.4056 0.0345 0.091 Uiso 1 1 calc R U . . .
H16B H 0.5891 0.3955 0.0832 0.091 Uiso 1 1 calc R U . . .
H16C H 0.5734 0.4470 0.0219 0.091 Uiso 1 1 calc R U . . .
C17 C 0.84240(18) 0.14726(11) 0.22182(10) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.83490(19) 0.22332(11) 0.22918(11) 0.0286(4) Uani 1 1 d . . . . .
C19 C 0.8775(2) 0.24895(12) 0.28060(12) 0.0345(5) Uani 1 1 d . . . . .
H19 H 0.8707 0.2995 0.2846 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9296(2) 0.20273(13) 0.32604(12) 0.0363(5) Uani 1 1 d . . . . .
H20 H 0.9588 0.2210 0.3606 0.044 Uiso 1 1 calc R U . . .
C21 C 0.9382(2) 0.12899(12) 0.31993(11) 0.0325(5) Uani 1 1 d . . . . .
H21 H 0.9735 0.0969 0.3510 0.039 Uiso 1 1 calc R U . . .
C22 C 0.89634(18) 0.10085(11) 0.26950(11) 0.0268(4) Uani 1 1 d . . . . .
C23 C 0.7878(2) 0.27645(11) 0.17784(12) 0.0339(5) Uani 1 1 d . . . . .
H23 H 0.7178 0.2619 0.1643 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8865(3) 0.27059(13) 0.11693(13) 0.0456(6) Uani 1 1 d . . . . .
H24A H 0.9570 0.2840 0.1287 0.068 Uiso 1 1 calc R U . . .
H24B H 0.8537 0.3035 0.0838 0.068 Uiso 1 1 calc R U . . .
H24C H 0.9121 0.2205 0.0993 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7409(2) 0.35568(12) 0.20250(14) 0.0433(6) Uani 1 1 d . . . . .
H25A H 0.6782 0.3592 0.2416 0.065 Uiso 1 1 calc R U . . .
H25B H 0.7057 0.3858 0.1683 0.065 Uiso 1 1 calc R U . . .
H25C H 0.8088 0.3727 0.2133 0.065 Uiso 1 1 calc R U . . .
C26 C 0.9133(2) 0.01897(11) 0.26552(11) 0.0313(4) Uani 1 1 d . . . . .
H26 H 0.8573 0.0092 0.2369 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0453(2) -0.01840(13) 0.23330(15) 0.0440(6) Uani 1 1 d . . . . .
H27A H 1.0648 0.0038 0.1912 0.066 Uiso 1 1 calc R U . . .
H27B H 1.0534 -0.0703 0.2262 0.066 Uiso 1 1 calc R U . . .
H27C H 1.1016 -0.0124 0.2620 0.066 Uiso 1 1 calc R U . . .
C28 C 0.8827(3) -0.01398(13) 0.33228(13) 0.0440(6) Uani 1 1 d . . . . .
H28A H 0.9374 -0.0057 0.3610 0.066 Uiso 1 1 calc R U . . .
H28B H 0.8932 -0.0664 0.3265 0.066 Uiso 1 1 calc R U . . .
H28C H 0.7979 0.0091 0.3519 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4955(2) 0.04599(13) 0.17889(13) 0.0395(5) Uani 1 1 d . . . . .
H29A H 0.5840 0.0388 0.1667 0.059 Uiso 1 1 calc R U . . .
H29B H 0.4548 0.0723 0.1445 0.059 Uiso 1 1 calc R U . . .
H29C H 0.4770 -0.0014 0.1843 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2769(2) 0.09648(16) 0.28493(14) 0.0449(6) Uani 1 1 d . . . . .
H30A H 0.2738 0.0455 0.2874 0.067 Uiso 1 1 calc R U . . .
H30B H 0.2275 0.1211 0.2531 0.067 Uiso 1 1 calc R U . . .
H30C H 0.2445 0.1206 0.3280 0.067 Uiso 1 1 calc R U . . .
C31 C 0.5312(3) 0.04389(14) 0.31684(15) 0.0470(6) Uani 1 1 d . . . . .
H31A H 0.6185 0.0373 0.3001 0.071 Uiso 1 1 calc R U . . .
H31B H 0.5131 -0.0037 0.3207 0.071 Uiso 1 1 calc R U . . .
H31C H 0.5101 0.0685 0.3599 0.071 Uiso 1 1 calc R U . . .
C32 C 0.2094(2) 0.28445(15) 0.28395(15) 0.0483(7) Uani 1 1 d . . . . .
H32A H 0.1790 0.2655 0.2484 0.072 Uiso 1 1 calc R U . . .
H32B H 0.1696 0.3365 0.2911 0.072 Uiso 1 1 calc R U . . .
H32C H 0.1910 0.2586 0.3241 0.072 Uiso 1 1 calc R U . . .
C33 C 0.4075(2) 0.32436(13) 0.18548(13) 0.0403(5) Uani 1 1 d . . . . .
H33A H 0.4947 0.3223 0.1747 0.060 Uiso 1 1 calc R U . . .
H33B H 0.3601 0.3751 0.1935 0.060 Uiso 1 1 calc R U . . .
H33C H 0.3826 0.3035 0.1489 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4235(3) 0.32145(14) 0.32675(13) 0.0431(6) Uani 1 1 d . . . . .
H34A H 0.4142 0.2965 0.3682 0.065 Uiso 1 1 calc R U . . .
H34B H 0.3707 0.3711 0.3321 0.065 Uiso 1 1 calc R U . . .
H34C H 0.5088 0.3230 0.3138 0.065 Uiso 1 1 calc R U . . .
C35 C 0.1526(3) 0.36984(16) 0.48983(14) 0.0473(6) Uani 1 1 d . . . . .
H35A H 0.1164 0.3346 0.5154 0.071 Uiso 1 1 calc R U . . .
H35B H 0.1832 0.3511 0.4448 0.071 Uiso 1 1 calc R U . . .
H35C H 0.0905 0.4161 0.4899 0.071 Uiso 1 1 calc R U . . .
C36 C 0.3439(3) 0.45302(13) 0.47567(13) 0.0423(6) Uani 1 1 d . . . . .
H36A H 0.2761 0.4936 0.4677 0.063 Uiso 1 1 calc R U . . .
H36B H 0.3896 0.4300 0.4338 0.063 Uiso 1 1 calc R U . . .
H36C H 0.3983 0.4713 0.4987 0.063 Uiso 1 1 calc R U . . .
C37 C -0.0391(2) 0.44474(16) 0.63925(14) 0.0464(6) Uani 1 1 d . . . . .
H37A H -0.0612 0.4813 0.6066 0.070 Uiso 1 1 calc R U . . .
H37B H -0.1036 0.4539 0.6780 0.070 Uiso 1 1 calc R U . . .
H37C H -0.0296 0.3962 0.6207 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0987(2) 0.54903(12) 0.67316(12) 0.0371(5) Uani 1 1 d . . . . .
H38A H 0.1745 0.5544 0.6854 0.056 Uiso 1 1 calc R U . . .
H38B H 0.0295 0.5711 0.7075 0.056 Uiso 1 1 calc R U . . .
H38C H 0.0871 0.5733 0.6318 0.056 Uiso 1 1 calc R U . . .
C39 C 0.4786(2) 0.25478(11) 0.51626(10) 0.0301(4) Uani 1 1 d . . . . .
C40 C 0.6011(2) 0.26028(12) 0.49935(11) 0.0335(5) Uani 1 1 d . . . . .
C41 C 0.6957(2) 0.19830(14) 0.47867(12) 0.0390(5) Uani 1 1 d . . . . .
H41 H 0.7771 0.2028 0.4686 0.047 Uiso 1 1 calc R U . . .
C42 C 0.6744(3) 0.13057(13) 0.47240(12) 0.0419(6) Uani 1 1 d . . . . .
H42 H 0.7401 0.0889 0.4593 0.050 Uiso 1 1 calc R U . . .
C43 C 0.5544(3) 0.12519(12) 0.48572(12) 0.0394(5) Uani 1 1 d . . . . .
H43 H 0.5387 0.0792 0.4806 0.047 Uiso 1 1 calc R U . . .
C44 C 0.4564(2) 0.18525(12) 0.50641(11) 0.0331(5) Uani 1 1 d . . . . .
C45 C 0.6340(2) 0.33161(12) 0.50548(12) 0.0355(5) Uani 1 1 d . . . . .
H45 H 0.5570 0.3688 0.5238 0.043 Uiso 1 1 calc R U . . .
C46 C 0.6834(3) 0.35782(16) 0.43890(15) 0.0530(7) Uani 1 1 d . . . . .
H46A H 0.7604 0.3233 0.4200 0.079 Uiso 1 1 calc R U . . .
H46B H 0.6976 0.4058 0.4443 0.079 Uiso 1 1 calc R U . . .
H46C H 0.6239 0.3612 0.4097 0.079 Uiso 1 1 calc R U . . .
C47 C 0.7229(3) 0.32722(17) 0.55311(17) 0.0537(7) Uani 1 1 d . . . . .
H47A H 0.6890 0.3103 0.5953 0.081 Uiso 1 1 calc R U . . .
H47B H 0.7356 0.3755 0.5591 0.081 Uiso 1 1 calc R U . . .
H47C H 0.8011 0.2931 0.5354 0.081 Uiso 1 1 calc R U . . .
C48 C 0.3274(2) 0.17584(12) 0.52041(12) 0.0380(5) Uani 1 1 d . . . . .
H48 H 0.2764 0.2163 0.5511 0.046 Uiso 1 1 calc R U . . .
C49 C 0.2737(3) 0.18261(18) 0.45770(16) 0.0532(7) Uani 1 1 d . . . . .
H49A H 0.2848 0.2269 0.4356 0.080 Uiso 1 1 calc R U . . .
H49B H 0.1863 0.1851 0.4684 0.080 Uiso 1 1 calc R U . . .
H49C H 0.3153 0.1402 0.4288 0.080 Uiso 1 1 calc R U . . .
C50 C 0.3186(3) 0.10399(16) 0.55266(16) 0.0554(7) Uani 1 1 d . . . . .
H50A H 0.3559 0.0637 0.5208 0.083 Uiso 1 1 calc R U . . .
H50B H 0.2326 0.1053 0.5678 0.083 Uiso 1 1 calc R U . . .
H50C H 0.3618 0.0971 0.5900 0.083 Uiso 1 1 calc R U . . .
C51 C 0.11344(18) 0.36590(11) 0.77894(11) 0.0284(4) Uani 1 1 d . . . . .
C52 C 0.1218(2) 0.28931(12) 0.78563(12) 0.0323(5) Uani 1 1 d . . . . .
C53 C 0.0833(2) 0.26168(13) 0.84604(13) 0.0385(5) Uani 1 1 d . . . . .
H53 H 0.0904 0.2110 0.8492 0.046 Uiso 1 1 calc R U . . .
C54 C 0.0353(2) 0.30594(15) 0.90128(13) 0.0416(6) Uani 1 1 d . . . . .
H54 H 0.0100 0.2861 0.9420 0.050 Uiso 1 1 calc R U . . .
C55 C 0.0247(2) 0.38014(14) 0.89596(12) 0.0371(5) Uani 1 1 d . . . . .
H55 H -0.0092 0.4110 0.9336 0.045 Uiso 1 1 calc R U . . .
C56 C 0.06243(19) 0.41058(12) 0.83692(11) 0.0316(5) Uani 1 1 d . . . . .
C57 C 0.1644(2) 0.23805(12) 0.72631(12) 0.0355(5) Uani 1 1 d . . . . .
H57 H 0.2277 0.2558 0.6962 0.043 Uiso 1 1 calc R U . . .
C58 C 0.0596(3) 0.24079(17) 0.68969(17) 0.0562(7) Uani 1 1 d . . . . .
H58A H -0.0026 0.2214 0.7171 0.084 Uiso 1 1 calc R U . . .
H58B H 0.0905 0.2115 0.6491 0.084 Uiso 1 1 calc R U . . .
H58C H 0.0233 0.2913 0.6794 0.084 Uiso 1 1 calc R U . . .
C59 C 0.2232(3) 0.15880(14) 0.74182(16) 0.0487(6) Uani 1 1 d . . . . .
H59A H 0.2848 0.1578 0.7693 0.073 Uiso 1 1 calc R U . . .
H59B H 0.2621 0.1312 0.7010 0.073 Uiso 1 1 calc R U . . .
H59C H 0.1601 0.1370 0.7650 0.073 Uiso 1 1 calc R U . . .
C60 C 0.0437(2) 0.49279(12) 0.83511(12) 0.0360(5) Uani 1 1 d . . . . .
H60 H 0.1007 0.5035 0.7965 0.043 Uiso 1 1 calc R U . . .
C61 C -0.0880(3) 0.52913(16) 0.82496(15) 0.0510(7) Uani 1 1 d . . . . .
H61A H -0.1029 0.5092 0.7849 0.077 Uiso 1 1 calc R U . . .
H61B H -0.0989 0.5817 0.8212 0.077 Uiso 1 1 calc R U . . .
H61C H -0.1459 0.5196 0.8624 0.077 Uiso 1 1 calc R U . . .
C62 C 0.0697(3) 0.52576(14) 0.89595(13) 0.0447(6) Uani 1 1 d . . . . .
H62A H 0.0098 0.5200 0.9340 0.067 Uiso 1 1 calc R U . . .
H62B H 0.0640 0.5776 0.8896 0.067 Uiso 1 1 calc R U . . .
H62C H 0.1521 0.5008 0.9032 0.067 Uiso 1 1 calc R U . . .
C63 C 0.7423(3) 0.21567(16) 0.72780(17) 0.0532(7) Uani 1 1 d . . . . .
H63A H 0.7704 0.2403 0.6886 0.080 Uiso 1 1 calc R U . . .
H63B H 0.7823 0.1635 0.7230 0.080 Uiso 1 1 calc R U . . .
H63C H 0.7629 0.2357 0.7662 0.080 Uiso 1 1 calc R U . . .
C64 C 0.5423(3) 0.17702(13) 0.67014(13) 0.0430(6) Uani 1 1 d . . . . .
H64A H 0.4540 0.1853 0.6724 0.065 Uiso 1 1 calc R U . . .
H64B H 0.5794 0.1251 0.6745 0.065 Uiso 1 1 calc R U . . .
H64C H 0.5780 0.1931 0.6280 0.065 Uiso 1 1 calc R U . . .
C65 C 0.5334(3) 0.18049(14) 0.81548(13) 0.0463(6) Uani 1 1 d . . . . .
H65A H 0.5466 0.2058 0.8532 0.069 Uiso 1 1 calc R U . . .
H65B H 0.5857 0.1307 0.8119 0.069 Uiso 1 1 calc R U . . .
H65C H 0.4475 0.1793 0.8213 0.069 Uiso 1 1 calc R U . . .
C66 C 0.6817(2) 0.40012(16) 0.74440(15) 0.0471(6) Uani 1 1 d . . . . .
H66A H 0.7125 0.3724 0.7809 0.071 Uiso 1 1 calc R U . . .
H66B H 0.6864 0.4505 0.7483 0.071 Uiso 1 1 calc R U . . .
H66C H 0.7313 0.3781 0.7030 0.071 Uiso 1 1 calc R U . . .
C67 C 0.4265(2) 0.45249(14) 0.82131(13) 0.0406(5) Uani 1 1 d . . . . .
H67A H 0.3394 0.4625 0.8191 0.061 Uiso 1 1 calc R U . . .
H67B H 0.4489 0.4985 0.8238 0.061 Uiso 1 1 calc R U . . .
H67C H 0.4431 0.4245 0.8603 0.061 Uiso 1 1 calc R U . . .
C68 C 0.4666(3) 0.45887(13) 0.67667(13) 0.0412(5) Uani 1 1 d . . . . .
H68A H 0.5072 0.4342 0.6346 0.062 Uiso 1 1 calc R U . . .
H68B H 0.4879 0.5052 0.6795 0.062 Uiso 1 1 calc R U . . .
H68C H 0.3779 0.4680 0.6801 0.062 Uiso 1 1 calc R U . . .
C69 C 1.1114(9) -0.0786(7) 0.4368(5) 0.124(4) Uani 0.5 1 d D U P A -1
H69 H 1.1666 -0.1153 0.4081 0.149 Uiso 0.5 1 calc R U P A -1
C70 C 1.1243(10) -0.0087(7) 0.4386(6) 0.132(4) Uani 0.5 1 d D U P A -1
H70 H 1.1904 0.0040 0.4111 0.158 Uiso 0.5 1 calc R U P A -1
C71 C 1.0408(14) 0.0426(9) 0.4803(8) 0.124(5) Uani 0.5 1 d D U P A -1
H71 H 1.0478 0.0912 0.4792 0.149 Uiso 0.5 1 calc R U P A -1
C72 C 0.9485(11) 0.0265(6) 0.5233(6) 0.121(4) Uani 0.5 1 d D U P A -1
H72 H 0.8984 0.0614 0.5553 0.145 Uiso 0.5 1 calc R U P A -1
C73 C 0.9297(12) -0.0410(6) 0.5193(8) 0.095(3) Uani 0.5 1 d D U P A -1
H73 H 0.8595 -0.0521 0.5440 0.114 Uiso 0.5 1 calc R U P A -1
C74 C 1.0149(8) -0.0924(5) 0.4787(5) 0.097(3) Uani 0.5 1 d D U P A -1
H74 H 1.0063 -0.1407 0.4797 0.117 Uiso 0.5 1 calc R U P A -1
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'
K K 0.3868 1.0657 '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
1 -2 0 0.0800
1 0 0 0.0700
0 -1 0 0.0750
-1 0 0 0.0600
-1 -2 0 0.0500
1 2 0 0.0700
0 1 0 0.0600
0 0 1 0.1000
0 0 -1 0.0900
-1 1 -2 0.0900
2 -1 -2 0.0800
-1 0 2 0.0800
1 1 2 0.0900
0 1 2 0.0900
0 -1 1 0.1000
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
N1 Ca1 O1 65.01(5) . . ?
N1 Ca1 N2 121.23(6) . . ?
N1 Ca1 N3 135.71(6) . . ?
N2 Ca1 O1 65.17(6) . . ?
N2 Ca1 N3 102.98(6) . . ?
N3 Ca1 O1 147.95(6) . . ?
N4 Ca2 O2 65.20(6) . . ?
N4 Ca2 N5 120.48(7) . . ?
N4 Ca2 N6 134.25(7) . . ?
N5 Ca2 O2 65.06(6) . . ?
N5 Ca2 N6 105.00(7) . . ?
N6 Ca2 O2 149.58(6) . . ?
N3 K1 C17 87.75(6) . . ?
N3 K1 C18 93.62(6) . . ?
N3 K1 C19 116.00(6) . . ?
N3 K1 C20 135.84(6) . . ?
N3 K1 C21 131.32(6) . . ?
N3 K1 C22 107.44(6) . . ?
N3 K1 C41 153.14(6) . . ?
N3 K1 C42 138.76(7) . . ?
N3 K1 C43 114.76(7) . . ?
C17 K1 C18 26.51(5) . . ?
C17 K1 C19 44.60(6) . . ?
C17 K1 C20 51.40(6) . . ?
C17 K1 C21 44.80(6) . . ?
C17 K1 C22 26.58(5) . . ?
C17 K1 C41 119.06(7) . . ?
C17 K1 C43 139.63(6) . . ?
C18 K1 C19 24.29(6) . . ?
C18 K1 C20 42.48(6) . . ?
C18 K1 C21 50.37(5) . . ?
C18 K1 C43 150.33(7) . . ?
C19 K1 C20 23.26(6) . . ?
C21 K1 C19 41.54(5) . . ?
C21 K1 C20 23.41(6) . . ?
C22 K1 C18 45.23(5) . . ?
C22 K1 C19 50.38(5) . . ?
C22 K1 C20 42.74(6) . . ?
C22 K1 C21 24.56(6) . . ?
C22 K1 C43 113.42(6) . . ?
C41 K1 C18 111.17(7) . . ?
C41 K1 C19 87.31(7) . . ?
C41 K1 C20 70.20(7) . . ?
C41 K1 C21 74.85(6) . . ?
C41 K1 C22 97.65(6) . . ?
C41 K1 C43 43.54(7) . . ?
C42 K1 C17 120.34(6) . . ?
C42 K1 C18 125.35(7) . . ?
C42 K1 C19 104.90(8) . . ?
C42 K1 C20 83.25(7) . . ?
C42 K1 C21 77.64(7) . . ?
C42 K1 C22 94.07(6) . . ?
C42 K1 C41 26.05(7) . . ?
C42 K1 C43 25.01(8) . . ?
C43 K1 C19 129.23(7) . . ?
C43 K1 C20 108.22(7) . . ?
C43 K1 C21 101.27(6) . . ?
N6 K2 C7 153.64(6) . 1_556 ?
N6 K2 C8 139.48(7) . 1_556 ?
N6 K2 C9 116.14(6) . 1_556 ?
N6 K2 C51 84.18(5) . . ?
N6 K2 C52 89.47(6) . . ?
N6 K2 C53 112.41(6) . . ?
N6 K2 C54 133.22(6) . . ?
N6 K2 C55 128.04(6) . . ?
N6 K2 C56 103.78(5) . . ?
C7 K2 C9 42.76(6) 1_556 1_556 ?
C7 K2 C51 121.80(6) 1_556 . ?
C7 K2 C52 115.69(6) 1_556 . ?
C7 K2 C53 91.36(7) 1_556 . ?
C7 K2 C54 72.71(6) 1_556 . ?
C7 K2 C55 77.10(6) 1_556 . ?
C7 K2 C56 99.95(6) 1_556 . ?
C8 K2 C7 25.78(7) 1_556 1_556 ?
C8 K2 C9 24.34(7) 1_556 1_556 ?
C8 K2 C51 119.74(6) 1_556 . ?
C8 K2 C52 126.98(7) 1_556 . ?
C8 K2 C53 107.13(7) 1_556 . ?
C8 K2 C54 83.98(7) 1_556 . ?
C8 K2 C55 77.59(7) 1_556 . ?
C8 K2 C56 93.83(6) 1_556 . ?
C51 K2 C9 136.22(6) . 1_556 ?
C51 K2 C52 26.28(6) . . ?
C51 K2 C53 45.28(6) . . ?
C51 K2 C54 52.60(6) . . ?
C51 K2 C55 44.98(6) . . ?
C51 K2 C56 26.05(6) . . ?
C52 K2 C9 150.66(6) . 1_556 ?
C52 K2 C53 25.08(6) . . ?
C52 K2 C54 43.97(6) . . ?
C52 K2 C55 51.15(7) . . ?
C52 K2 C56 45.00(6) . . ?
C53 K2 C9 131.26(7) . 1_556 ?
C53 K2 C54 24.33(7) . . ?
C53 K2 C55 42.92(7) . . ?
C54 K2 C9 108.31(7) . 1_556 ?
C55 K2 C9 99.77(6) . 1_556 ?
C55 K2 C54 24.46(7) . . ?
C56 K2 C9 110.95(6) . 1_556 ?
C56 K2 C53 51.31(6) . . ?
C56 K2 C54 44.05(6) . . ?
C56 K2 C55 24.95(6) . . ?
O1 Si1 N1 100.67(8) . . ?
O1 Si1 C1 108.55(10) . . ?
O1 Si1 C2 106.20(9) . . ?
N1 Si1 C1 117.36(10) . . ?
N1 Si1 C2 116.08(10) . . ?
C2 Si1 C1 107.06(13) . . ?
O1 Si2 N2 100.84(8) . . ?
O1 Si2 C3 111.75(9) . . ?
O1 Si2 C4 101.83(9) . . ?
N2 Si2 C3 113.84(10) . . ?
N2 Si2 C4 119.39(9) . . ?
C3 Si2 C4 108.21(9) . . ?
N3 Si3 C29 109.73(10) . . ?
N3 Si3 C30 117.50(11) . . ?
N3 Si3 C31 112.61(12) . . ?
C30 Si3 C29 105.67(13) . . ?
C30 Si3 C31 107.10(13) . . ?
C31 Si3 C29 103.05(13) . . ?
N3 Si4 C32 116.98(12) . . ?
N3 Si4 C33 109.65(10) . . ?
N3 Si4 C34 112.80(11) . . ?
C32 Si4 C33 107.26(12) . . ?
C32 Si4 C34 105.75(14) . . ?
C33 Si4 C34 103.38(13) . . ?
O2 Si5 N4 100.32(9) . . ?
O2 Si5 C35 107.54(11) . . ?
O2 Si5 C36 106.29(10) . . ?
N4 Si5 C35 118.90(12) . . ?
N4 Si5 C36 116.25(11) . . ?
C36 Si5 C35 106.39(13) . . ?
O2 Si6 N5 100.49(8) . . ?
O2 Si6 C37 110.73(11) . . ?
O2 Si6 C38 101.95(9) . . ?
N5 Si6 C37 116.05(11) . . ?
N5 Si6 C38 119.69(11) . . ?
C37 Si6 C38 106.64(12) . . ?
N6 Si7 C63 116.49(12) . . ?
N6 Si7 C64 109.81(11) . . ?
N6 Si7 C65 113.37(11) . . ?
C63 Si7 C64 106.84(14) . . ?
C63 Si7 C65 104.12(13) . . ?
C64 Si7 C65 105.43(13) . . ?
N6 Si8 C66 118.06(11) . . ?
N6 Si8 C67 112.26(11) . . ?
N6 Si8 C68 109.75(11) . . ?
C66 Si8 C67 106.94(13) . . ?
C66 Si8 C68 105.49(13) . . ?
C67 Si8 C68 103.11(12) . . ?
Si1 O1 Ca1 95.43(6) . . ?
Si1 O1 Si2 155.05(10) . . ?
Si2 O1 Ca1 95.19(7) . . ?
Si5 O2 Ca2 96.13(6) . . ?
Si6 O2 Ca2 96.38(7) . . ?
Si6 O2 Si5 151.18(12) . . ?
Si1 N1 Ca1 98.79(7) . . ?
C5 N1 Ca1 124.93(14) . . ?
C5 N1 Si1 135.94(16) . . ?
Si2 N2 Ca1 97.53(8) . . ?
C17 N2 Ca1 128.46(12) . . ?
C17 N2 Si2 133.34(14) . . ?
Ca1 N3 K1 102.17(6) . . ?
Si3 N3 Ca1 102.68(9) . . ?
Si3 N3 K1 102.94(8) . . ?
Si4 N3 Ca1 109.99(9) . . ?
Si4 N3 K1 98.97(9) . . ?
Si4 N3 Si3 135.41(12) . . ?
Si5 N4 Ca2 98.20(9) . . ?
C39 N4 Ca2 123.05(14) . . ?
C39 N4 Si5 138.14(16) . . ?
Si6 N5 Ca2 97.45(8) . . ?
C51 N5 Ca2 123.64(13) . . ?
C51 N5 Si6 138.32(15) . . ?
Ca2 N6 K2 104.25(6) . . ?
Si7 N6 Ca2 113.27(10) . . ?
Si7 N6 K2 98.23(8) . . ?
Si7 N6 Si8 133.81(12) . . ?
Si8 N6 Ca2 102.07(8) . . ?
Si8 N6 K2 100.93(8) . . ?
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 . . ?
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 . . ?
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 . . ?
N1 C5 C6 121.09(19) . . ?
N1 C5 C10 120.9(2) . . ?
C6 C5 C10 117.67(18) . . ?
C5 C6 C11 121.19(18) . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 C11 118.9(2) . . ?
K2 C7 H7 100.4 1_554 . ?
C6 C7 K2 97.02(14) . 1_554 ?
C6 C7 H7 119.0 . . ?
C8 C7 K2 72.75(14) . 1_554 ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119.0 . . ?
K2 C8 H8 97.3 1_554 . ?
C7 C8 K2 81.46(15) . 1_554 ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.57(19) . . ?
C9 C8 K2 91.05(15) . 1_554 ?
C9 C8 H8 120.7 . . ?
K2 C9 H9 107.9 1_554 . ?
C8 C9 K2 64.61(14) . 1_554 ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(2) . . ?
C10 C9 K2 97.52(15) . 1_554 ?
C10 C9 H9 119.0 . . ?
C5 C10 C14 120.87(18) . . ?
C9 C10 C5 119.7(2) . . ?
C9 C10 C14 119.4(2) . . ?
C6 C11 H11 107.4 . . ?
C6 C11 C12 111.63(19) . . ?
C6 C11 C13 111.5(2) . . ?
C12 C11 H11 107.4 . . ?
C12 C11 C13 111.2(2) . . ?
C13 C11 H11 107.4 . . ?
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 . . ?
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 . . ?
C10 C14 H14 107.5 . . ?
C10 C14 C15 111.5(2) . . ?
C10 C14 C16 112.3(2) . . ?
C15 C14 H14 107.5 . . ?
C15 C14 C16 110.2(3) . . ?
C16 C14 H14 107.5 . . ?
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 . . ?
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 . . ?
N2 C17 K1 104.78(12) . . ?
N2 C17 C18 119.84(18) . . ?
N2 C17 C22 123.87(19) . . ?
C18 C17 K1 81.30(12) . . ?
C22 C17 K1 79.71(12) . . ?
C22 C17 C18 116.2(2) . . ?
C17 C18 K1 72.19(11) . . ?
C17 C18 C23 120.1(2) . . ?
C19 C18 K1 85.61(14) . . ?
C19 C18 C17 120.82(19) . . ?
C19 C18 C23 118.96(19) . . ?
C23 C18 K1 116.41(13) . . ?
K1 C19 H19 119.2 . . ?
C18 C19 K1 70.10(13) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 K1 82.30(15) . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 H19 119.1 . . ?
K1 C20 H20 123.2 . . ?
C19 C20 K1 74.44(14) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(2) . . ?
C21 C20 K1 73.05(14) . . ?
C21 C20 H20 120.7 . . ?
K1 C21 H21 118.2 . . ?
C20 C21 K1 83.54(14) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(2) . . ?
C22 C21 K1 69.66(12) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 K1 73.72(11) . . ?
C17 C22 C26 121.0(2) . . ?
C21 C22 K1 85.78(13) . . ?
C21 C22 C17 120.93(19) . . ?
C21 C22 C26 118.01(18) . . ?
C26 C22 K1 112.83(14) . . ?
C18 C23 H23 107.5 . . ?
C18 C23 C24 110.54(18) . . ?
C18 C23 C25 114.1(2) . . ?
C24 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C25 C23 C24 109.6(2) . . ?
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 . . ?
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 . . ?
C22 C26 H26 108.0 . . ?
C22 C26 C27 109.7(2) . . ?
C22 C26 C28 113.19(19) . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 109.9(2) . . ?
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 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 121.5(2) . . ?
N4 C39 C44 120.7(2) . . ?
C40 C39 C44 117.4(2) . . ?
C39 C40 C45 121.81(19) . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 C45 118.1(2) . . ?
K1 C41 H41 101.8 . . ?
C40 C41 K1 96.39(16) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 K1 72.01(15) . . ?
C42 C41 C40 122.1(3) . . ?
C42 C41 H41 118.9 . . ?
K1 C42 H42 98.7 . . ?
C41 C42 K1 81.94(15) . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.3(2) . . ?
C43 C42 K1 89.12(15) . . ?
C43 C42 H42 120.9 . . ?
K1 C43 H43 108.1 . . ?
C42 C43 K1 65.87(14) . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.0(2) . . ?
C44 C43 K1 96.14(14) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C48 120.6(2) . . ?
C43 C44 C39 119.8(2) . . ?
C43 C44 C48 119.6(2) . . ?
C40 C45 H45 107.3 . . ?
C40 C45 C46 111.7(2) . . ?
C40 C45 C47 111.9(2) . . ?
C46 C45 H45 107.3 . . ?
C47 C45 H45 107.3 . . ?
C47 C45 C46 111.2(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 107.7 . . ?
C44 C48 C49 110.3(2) . . ?
C44 C48 C50 113.7(2) . . ?
C49 C48 H48 107.7 . . ?
C49 C48 C50 109.7(2) . . ?
C50 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 K2 110.28(13) . . ?
N5 C51 C52 119.8(2) . . ?
N5 C51 C56 123.9(2) . . ?
C52 C51 K2 77.67(13) . . ?
C56 C51 K2 78.21(13) . . ?
C56 C51 C52 116.1(2) . . ?
C51 C52 K2 76.05(13) . . ?
C51 C52 C57 120.6(2) . . ?
C53 C52 K2 80.07(15) . . ?
C53 C52 C51 120.7(2) . . ?
C53 C52 C57 118.6(2) . . ?
C57 C52 K2 118.44(15) . . ?
K2 C53 H53 116.7 . . ?
C52 C53 K2 74.85(14) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 K2 79.95(16) . . ?
C54 C53 C52 121.9(2) . . ?
C54 C53 H53 119.0 . . ?
K2 C54 H54 118.2 . . ?
C53 C54 K2 75.72(15) . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.5(2) . . ?
C55 C54 K2 76.28(15) . . ?
C55 C54 H54 120.8 . . ?
K2 C55 H55 117.6 . . ?
C54 C55 K2 79.26(15) . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 122.0(2) . . ?
C56 C55 K2 74.74(13) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 K2 75.73(11) . . ?
C51 C56 C60 120.84(19) . . ?
C55 C56 K2 80.31(13) . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 C60 118.4(2) . . ?
C60 C56 K2 116.83(16) . . ?
C52 C57 H57 107.3 . . ?
C52 C57 C58 110.5(2) . . ?
C52 C57 C59 114.2(2) . . ?
C58 C57 H57 107.3 . . ?
C58 C57 C59 109.8(2) . . ?
C59 C57 H57 107.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 107.8 . . ?
C56 C60 C61 109.3(2) . . ?
C56 C60 C62 113.9(2) . . ?
C61 C60 H60 107.8 . . ?
C62 C60 H60 107.8 . . ?
C62 C60 C61 109.9(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si7 C63 H63A 109.5 . . ?
Si7 C63 H63B 109.5 . . ?
Si7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si7 C64 H64A 109.5 . . ?
Si7 C64 H64B 109.5 . . ?
Si7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si7 C65 H65A 109.5 . . ?
Si7 C65 H65B 109.5 . . ?
Si7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si8 C66 H66A 109.5 . . ?
Si8 C66 H66B 109.5 . . ?
Si8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si8 C67 H67A 109.5 . . ?
Si8 C67 H67B 109.5 . . ?
Si8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si8 C68 H68A 109.5 . . ?
Si8 C68 H68B 109.5 . . ?
Si8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69 121.7 . . ?
C74 C69 H69 121.7 . . ?
C74 C69 C70 116.5(10) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(11) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 118.7 . . ?
C72 C71 C70 122.6(12) . . ?
C72 C71 H71 118.7 . . ?
C71 C72 H72 120.8 . . ?
C71 C72 C73 118.4(10) . . ?
C73 C72 H72 120.8 . . ?
C72 C73 H73 120.9 . . ?
C72 C73 C74 118.2(10) . . ?
C74 C73 H73 120.9 . . ?
C69 C74 C73 124.1(11) . . ?
C69 C74 H74 117.9 . . ?
C73 C74 H74 117.9 . . ?
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 2.4434(15) . ?
Ca1 N1 2.3418(18) . ?
Ca1 N2 2.3654(17) . ?
Ca1 N3 2.3702(18) . ?
Ca2 O2 2.4177(14) . ?
Ca2 N4 2.354(2) . ?
Ca2 N5 2.3742(18) . ?
Ca2 N6 2.375(2) . ?
K1 N3 2.924(2) . ?
K1 C17 3.067(2) . ?
K1 C18 3.184(2) . ?
K1 C19 3.376(2) . ?
K1 C20 3.473(3) . ?
K1 C21 3.344(2) . ?
K1 C22 3.144(2) . ?
K1 C41 3.125(3) . ?
K1 C42 3.001(2) . ?
K1 C43 3.288(2) . ?
K2 N6 2.9554(19) . ?
K2 C7 3.147(2) 1_556 ?
K2 C8 3.039(3) 1_556 ?
K2 C9 3.363(3) 1_556 ?
K2 C51 3.162(2) . ?
K2 C52 3.183(2) . ?
K2 C53 3.248(3) . ?
K2 C54 3.300(3) . ?
K2 C55 3.263(2) . ?
K2 C56 3.194(2) . ?
Si1 O1 1.6630(15) . ?
Si1 N1 1.6792(17) . ?
Si1 C1 1.873(2) . ?
Si1 C2 1.867(3) . ?
Si2 O1 1.6709(15) . ?
Si2 N2 1.6904(18) . ?
Si2 C3 1.873(2) . ?
Si2 C4 1.874(2) . ?
Si3 N3 1.6928(19) . ?
Si3 C29 1.897(3) . ?
Si3 C30 1.873(3) . ?
Si3 C31 1.885(3) . ?
Si4 N3 1.6909(17) . ?
Si4 C32 1.876(3) . ?
Si4 C33 1.891(2) . ?
Si4 C34 1.893(3) . ?
Si5 O2 1.6684(16) . ?
Si5 N4 1.6803(18) . ?
Si5 C35 1.875(3) . ?
Si5 C36 1.874(2) . ?
Si6 O2 1.6663(15) . ?
Si6 N5 1.6859(18) . ?
Si6 C37 1.869(3) . ?
Si6 C38 1.874(2) . ?
Si7 N6 1.6911(17) . ?
Si7 C63 1.877(3) . ?
Si7 C64 1.883(3) . ?
Si7 C65 1.891(3) . ?
Si8 N6 1.694(2) . ?
Si8 C66 1.875(3) . ?
Si8 C67 1.878(3) . ?
Si8 C68 1.907(2) . ?
N1 C5 1.392(3) . ?
N2 C17 1.384(3) . ?
N4 C39 1.389(3) . ?
N5 C51 1.381(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.428(3) . ?
C5 C10 1.429(3) . ?
C6 C7 1.399(3) . ?
C6 C11 1.521(3) . ?
C7 K2 3.147(2) 1_554 ?
C7 H7 0.9500 . ?
C7 C8 1.384(4) . ?
C8 K2 3.039(3) 1_554 ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 K2 3.363(3) 1_554 ?
C9 H9 0.9500 . ?
C9 C10 1.399(3) . ?
C10 C14 1.513(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.528(4) . ?
C11 C13 1.528(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.529(4) . ?
C14 C16 1.533(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.438(3) . ?
C17 C22 1.429(3) . ?
C18 C19 1.393(3) . ?
C18 C23 1.527(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(3) . ?
C22 C26 1.523(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.533(4) . ?
C23 C25 1.530(3) . ?
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 H26 1.0000 . ?
C26 C27 1.539(3) . ?
C26 C28 1.535(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.423(4) . ?
C39 C44 1.436(3) . ?
C40 C41 1.398(3) . ?
C40 C45 1.514(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(3) . ?
C44 C48 1.519(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.529(3) . ?
C45 C47 1.527(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.524(4) . ?
C48 C50 1.532(3) . ?
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 C52 1.443(3) . ?
C51 C56 1.433(3) . ?
C52 C53 1.398(3) . ?
C52 C57 1.516(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(3) . ?
C56 C60 1.525(3) . ?
C57 H57 1.0000 . ?
C57 C58 1.522(4) . ?
C57 C59 1.539(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.543(3) . ?
C60 C62 1.528(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.380(10) . ?
C69 C74 1.367(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.360(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.363(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.371(10) . ?
C74 H74 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 N1 C5 C6 -77.9(3) . . . . ?
Ca1 N1 C5 C10 95.8(2) . . . . ?
Ca1 N2 C17 K1 40.39(17) . . . . ?
Ca1 N2 C17 C18 -47.9(3) . . . . ?
Ca1 N2 C17 C22 127.78(17) . . . . ?
Ca2 N4 C39 C40 -77.8(2) . . . . ?
Ca2 N4 C39 C44 95.2(2) . . . . ?
Ca2 N5 C51 K2 37.9(2) . . . . ?
Ca2 N5 C51 C52 -49.2(3) . . . . ?
Ca2 N5 C51 C56 127.07(19) . . . . ?
K1 C17 C18 C19 73.4(2) . . . . ?
K1 C17 C18 C23 -110.72(18) . . . . ?
K1 C17 C22 C21 -74.67(19) . . . . ?
K1 C17 C22 C26 107.22(19) . . . . ?
K1 C18 C19 C20 66.9(2) . . . . ?
K1 C18 C23 C24 -161.04(17) . . . . ?
K1 C18 C23 C25 74.9(2) . . . . ?
K1 C19 C20 C21 60.3(2) . . . . ?
K1 C20 C21 C22 61.2(2) . . . . ?
K1 C21 C22 C17 68.16(17) . . . . ?
K1 C21 C22 C26 -113.67(19) . . . . ?
K1 C22 C26 C27 -177.72(15) . . . . ?
K1 C22 C26 C28 -54.5(2) . . . . ?
K1 C41 C42 C43 -84.6(2) . . . . ?
K1 C42 C43 C44 -81.8(2) . . . . ?
K1 C43 C44 C39 -67.1(2) . . . . ?
K1 C43 C44 C48 114.90(19) . . . . ?
K2 C7 C8 C9 -86.5(2) 1_554 . . . ?
K2 C8 C9 C10 -82.8(2) 1_554 . . . ?
K2 C9 C10 C5 -66.1(2) 1_554 . . . ?
K2 C9 C10 C14 116.4(2) 1_554 . . . ?
K2 C51 C52 C53 69.2(2) . . . . ?
K2 C51 C52 C57 -115.0(2) . . . . ?
K2 C51 C56 C55 -69.3(2) . . . . ?
K2 C51 C56 C60 113.0(2) . . . . ?
K2 C52 C53 C54 67.6(2) . . . . ?
K2 C52 C57 C58 -171.79(17) . . . . ?
K2 C52 C57 C59 63.8(2) . . . . ?
K2 C53 C54 C55 65.4(2) . . . . ?
K2 C54 C55 C56 64.3(2) . . . . ?
K2 C55 C56 C51 66.89(19) . . . . ?
K2 C55 C56 C60 -115.4(2) . . . . ?
K2 C56 C60 C61 -176.93(15) . . . . ?
K2 C56 C60 C62 -53.5(2) . . . . ?
Si1 N1 C5 C6 93.9(3) . . . . ?
Si1 N1 C5 C10 -92.5(3) . . . . ?
Si2 N2 C17 K1 -151.19(14) . . . . ?
Si2 N2 C17 C18 120.47(19) . . . . ?
Si2 N2 C17 C22 -63.8(3) . . . . ?
Si5 N4 C39 C40 91.0(3) . . . . ?
Si5 N4 C39 C44 -95.9(3) . . . . ?
Si6 N5 C51 K2 -153.22(18) . . . . ?
Si6 N5 C51 C52 119.7(2) . . . . ?
Si6 N5 C51 C56 -64.0(4) . . . . ?
O1 Si1 N1 Ca1 -2.94(9) . . . . ?
O1 Si1 N1 C5 -176.1(2) . . . . ?
O1 Si2 N2 Ca1 9.99(8) . . . . ?
O1 Si2 N2 C17 -160.88(18) . . . . ?
O2 Si5 N4 Ca2 -3.37(10) . . . . ?
O2 Si5 N4 C39 -174.0(3) . . . . ?
O2 Si6 N5 Ca2 6.97(10) . . . . ?
O2 Si6 N5 C51 -163.7(3) . . . . ?
N1 Si1 O1 Ca1 2.80(9) . . . . ?
N1 Si1 O1 Si2 -112.0(2) . . . . ?
N1 C5 C6 C7 167.6(2) . . . . ?
N1 C5 C6 C11 -8.5(3) . . . . ?
N1 C5 C10 C9 -168.5(2) . . . . ?
N1 C5 C10 C14 9.0(3) . . . . ?
N2 Si2 O1 Ca1 -9.63(8) . . . . ?
N2 Si2 O1 Si1 105.2(2) . . . . ?
N2 C17 C18 K1 102.10(17) . . . . ?
N2 C17 C18 C19 175.53(19) . . . . ?
N2 C17 C18 C23 -8.6(3) . . . . ?
N2 C17 C22 K1 -100.97(19) . . . . ?
N2 C17 C22 C21 -175.6(2) . . . . ?
N2 C17 C22 C26 6.2(3) . . . . ?
N4 Si5 O2 Ca2 3.27(9) . . . . ?
N4 Si5 O2 Si6 -112.0(2) . . . . ?
N4 C39 C40 C41 168.7(2) . . . . ?
N4 C39 C40 C45 -8.9(3) . . . . ?
N4 C39 C44 C43 -168.6(2) . . . . ?
N4 C39 C44 C48 9.4(3) . . . . ?
N5 Si6 O2 Ca2 -6.83(10) . . . . ?
N5 Si6 O2 Si5 108.4(2) . . . . ?
N5 C51 C52 K2 106.48(19) . . . . ?
N5 C51 C52 C53 175.7(2) . . . . ?
N5 C51 C52 C57 -8.6(3) . . . . ?
N5 C51 C56 K2 -106.6(2) . . . . ?
N5 C51 C56 C55 -175.9(2) . . . . ?
N5 C51 C56 C60 6.4(3) . . . . ?
C1 Si1 O1 Ca1 126.62(10) . . . . ?
C1 Si1 O1 Si2 11.8(3) . . . . ?
C1 Si1 N1 Ca1 -120.46(12) . . . . ?
C1 Si1 N1 C5 66.4(3) . . . . ?
C2 Si1 O1 Ca1 -118.57(9) . . . . ?
C2 Si1 O1 Si2 126.6(2) . . . . ?
C2 Si1 N1 Ca1 111.15(10) . . . . ?
C2 Si1 N1 C5 -62.0(2) . . . . ?
C3 Si2 O1 Ca1 -130.93(8) . . . . ?
C3 Si2 O1 Si1 -16.1(3) . . . . ?
C3 Si2 N2 Ca1 129.80(9) . . . . ?
C3 Si2 N2 C17 -41.1(2) . . . . ?
C4 Si2 O1 Ca1 113.78(8) . . . . ?
C4 Si2 O1 Si1 -131.4(2) . . . . ?
C4 Si2 N2 Ca1 -100.34(10) . . . . ?
C4 Si2 N2 C17 88.8(2) . . . . ?
C5 C6 C7 K2 77.2(2) . . . 1_554 ?
C5 C6 C7 C8 3.2(4) . . . . ?
C5 C6 C11 C12 -122.0(2) . . . . ?
C5 C6 C11 C13 112.9(2) . . . . ?
C5 C10 C14 C15 108.9(3) . . . . ?
C5 C10 C14 C16 -126.9(2) . . . . ?
C6 C5 C10 C9 5.4(3) . . . . ?
C6 C5 C10 C14 -177.1(2) . . . . ?
C6 C7 C8 K2 87.5(2) . . . 1_554 ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C6 C11 C12 61.8(3) . . . . ?
C7 C6 C11 C13 -63.2(3) . . . . ?
C7 C8 C9 K2 80.8(2) . . . 1_554 ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C8 C9 C10 C5 -1.4(4) . . . . ?
C8 C9 C10 C14 -178.9(2) . . . . ?
C9 C10 C14 C15 -73.6(3) . . . . ?
C9 C10 C14 C16 50.7(3) . . . . ?
C10 C5 C6 C7 -6.2(3) . . . . ?
C10 C5 C6 C11 177.6(2) . . . . ?
C11 C6 C7 K2 -106.60(19) . . . 1_554 ?
C11 C6 C7 C8 179.4(2) . . . . ?
C17 C18 C19 K1 -66.24(18) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C17 C18 C23 C24 -77.2(3) . . . . ?
C17 C18 C23 C25 158.8(2) . . . . ?
C17 C22 C26 C27 98.1(2) . . . . ?
C17 C22 C26 C28 -138.7(2) . . . . ?
C18 C17 C22 K1 74.89(16) . . . . ?
C18 C17 C22 C21 0.2(3) . . . . ?
C18 C17 C22 C26 -177.89(19) . . . . ?
C18 C19 C20 K1 -60.8(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C18 C23 C24 98.8(3) . . . . ?
C19 C18 C23 C25 -25.3(3) . . . . ?
C19 C20 C21 K1 -61.0(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 K1 -68.2(2) . . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?
C20 C21 C22 C26 178.1(2) . . . . ?
C21 C22 C26 C27 -80.0(3) . . . . ?
C21 C22 C26 C28 43.1(3) . . . . ?
C22 C17 C18 K1 -73.94(16) . . . . ?
C22 C17 C18 C19 -0.5(3) . . . . ?
C22 C17 C18 C23 175.34(19) . . . . ?
C23 C18 C19 K1 117.86(19) . . . . ?
C23 C18 C19 C20 -175.2(2) . . . . ?
C29 Si3 N3 Ca1 -11.59(12) . . . . ?
C29 Si3 N3 K1 -117.46(10) . . . . ?
C29 Si3 N3 Si4 125.09(17) . . . . ?
C30 Si3 N3 Ca1 -132.27(12) . . . . ?
C30 Si3 N3 K1 121.86(12) . . . . ?
C30 Si3 N3 Si4 4.4(2) . . . . ?
C31 Si3 N3 Ca1 102.57(12) . . . . ?
C31 Si3 N3 K1 -3.30(13) . . . . ?
C31 Si3 N3 Si4 -120.76(18) . . . . ?
C32 Si4 N3 Ca1 127.34(13) . . . . ?
C32 Si4 N3 K1 -126.13(12) . . . . ?
C32 Si4 N3 Si3 -7.2(2) . . . . ?
C33 Si4 N3 Ca1 4.97(14) . . . . ?
C33 Si4 N3 K1 111.50(11) . . . . ?
C33 Si4 N3 Si3 -129.61(18) . . . . ?
C34 Si4 N3 Ca1 -109.67(12) . . . . ?
C34 Si4 N3 K1 -3.14(12) . . . . ?
C34 Si4 N3 Si3 115.76(18) . . . . ?
C35 Si5 O2 Ca2 128.20(10) . . . . ?
C35 Si5 O2 Si6 12.9(2) . . . . ?
C35 Si5 N4 Ca2 -120.14(12) . . . . ?
C35 Si5 N4 C39 69.3(3) . . . . ?
C36 Si5 O2 Ca2 -118.18(10) . . . . ?
C36 Si5 O2 Si6 126.5(2) . . . . ?
C36 Si5 N4 Ca2 110.69(12) . . . . ?
C36 Si5 N4 C39 -59.9(3) . . . . ?
C37 Si6 O2 Ca2 -130.04(10) . . . . ?
C37 Si6 O2 Si5 -14.8(2) . . . . ?
C37 Si6 N5 Ca2 126.40(12) . . . . ?
C37 Si6 N5 C51 -44.3(3) . . . . ?
C38 Si6 O2 Ca2 116.81(10) . . . . ?
C38 Si6 O2 Si5 -128.0(2) . . . . ?
C38 Si6 N5 Ca2 -103.39(11) . . . . ?
C38 Si6 N5 C51 85.9(3) . . . . ?
C39 C40 C41 K1 74.2(2) . . . . ?
C39 C40 C41 C42 1.5(4) . . . . ?
C39 C40 C45 C46 -115.4(3) . . . . ?
C39 C40 C45 C47 119.2(3) . . . . ?
C39 C44 C48 C49 95.8(3) . . . . ?
C39 C44 C48 C50 -140.6(2) . . . . ?
C40 C39 C44 C43 4.7(3) . . . . ?
C40 C39 C44 C48 -177.3(2) . . . . ?
C40 C41 C42 K1 86.2(2) . . . . ?
C40 C41 C42 C43 1.6(4) . . . . ?
C41 C40 C45 C46 66.9(3) . . . . ?
C41 C40 C45 C47 -58.4(3) . . . . ?
C41 C42 C43 K1 80.4(2) . . . . ?
C41 C42 C43 C44 -1.5(4) . . . . ?
C42 C43 C44 C39 -1.7(4) . . . . ?
C42 C43 C44 C48 -179.8(2) . . . . ?
C43 C44 C48 C49 -86.2(3) . . . . ?
C43 C44 C48 C50 37.5(3) . . . . ?
C44 C39 C40 C41 -4.6(3) . . . . ?
C44 C39 C40 C45 177.8(2) . . . . ?
C45 C40 C41 K1 -108.1(2) . . . . ?
C45 C40 C41 C42 179.2(2) . . . . ?
C51 C52 C53 K2 -67.1(2) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C51 C52 C57 C58 -81.7(3) . . . . ?
C51 C52 C57 C59 153.8(2) . . . . ?
C51 C56 C60 C61 94.2(3) . . . . ?
C51 C56 C60 C62 -142.4(2) . . . . ?
C52 C51 C56 K2 69.80(17) . . . . ?
C52 C51 C56 C55 0.5(3) . . . . ?
C52 C51 C56 C60 -177.2(2) . . . . ?
C52 C53 C54 K2 -65.0(2) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C53 C52 C57 C58 94.1(3) . . . . ?
C53 C52 C57 C59 -30.4(3) . . . . ?
C53 C54 C55 K2 -65.1(2) . . . . ?
C53 C54 C55 C56 -0.8(4) . . . . ?
C54 C55 C56 K2 -66.6(2) . . . . ?
C54 C55 C56 C51 0.3(4) . . . . ?
C54 C55 C56 C60 178.1(2) . . . . ?
C55 C56 C60 C61 -83.6(3) . . . . ?
C55 C56 C60 C62 39.8(3) . . . . ?
C56 C51 C52 K2 -70.11(18) . . . . ?
C56 C51 C52 C53 -0.9(3) . . . . ?
C56 C51 C52 C57 174.8(2) . . . . ?
C57 C52 C53 K2 117.1(2) . . . . ?
C57 C52 C53 C54 -175.4(2) . . . . ?
C63 Si7 N6 Ca2 124.27(14) . . . . ?
C63 Si7 N6 K2 -126.28(13) . . . . ?
C63 Si7 N6 Si8 -12.4(2) . . . . ?
C64 Si7 N6 Ca2 2.71(14) . . . . ?
C64 Si7 N6 K2 112.15(11) . . . . ?
C64 Si7 N6 Si8 -134.01(17) . . . . ?
C65 Si7 N6 Ca2 -114.92(13) . . . . ?
C65 Si7 N6 K2 -5.47(14) . . . . ?
C65 Si7 N6 Si8 108.36(18) . . . . ?
C66 Si8 N6 Ca2 -133.02(12) . . . . ?
C66 Si8 N6 K2 119.67(12) . . . . ?
C66 Si8 N6 Si7 6.9(2) . . . . ?
C67 Si8 N6 Ca2 101.88(11) . . . . ?
C67 Si8 N6 K2 -5.44(12) . . . . ?
C67 Si8 N6 Si7 -118.22(17) . . . . ?
C68 Si8 N6 Ca2 -12.16(12) . . . . ?
C68 Si8 N6 K2 -119.47(10) . . . . ?
C68 Si8 N6 Si7 127.75(17) . . . . ?
C69 C70 C71 C72 3.8(17) . . . . ?
C70 C69 C74 C73 2.7(13) . . . . ?
C70 C71 C72 C73 -8(2) . . . . ?
C71 C72 C73 C74 9(2) . . . . ?
C72 C73 C74 C69 -6.9(18) . . . . ?
C74 C69 C70 C71 -1.0(11) . . . . ?
loop_
_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
1.0002 -2.0088 -0.0019 0.0482 0.0105 0.2408
1.0059 0.0002 0.0016 -0.0709 0.0028 0.1224
-0.0029 -1.0045 -0.0018 0.0595 0.0038 0.0592
-1.0059 -0.0002 -0.0016 0.0709 -0.0028 -0.1224
-1.0117 -2.0092 -0.0052 0.1900 0.0048 -0.0041
1.0117 2.0092 0.0052 -0.1900 -0.0048 0.0041
0.0029 1.0045 0.0018 -0.0595 -0.0038 -0.0592
0.0013 -0.0007 1.0037 0.0094 -0.0746 -0.0076
-0.0013 0.0007 -1.0037 -0.0094 0.0746 0.0076
-1.0056 1.0058 -2.0073 -0.0075 0.1426 -0.1663
2.0064 -1.0027 -2.0060 -0.1012 0.1587 0.3194
-1.0034 -0.0016 2.0058 0.0898 -0.1520 -0.1377
1.0113 1.0033 2.0108 -0.1116 -0.1502 0.0480
0.0054 1.0031 2.0092 -0.0407 -0.1530 -0.0745
-0.0016 -1.0052 1.0019 0.0690 -0.0708 0.0516
