#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:32:18 +0300 (Fri, 05 May 2023) $
#$Revision: 283114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131537.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_7131537
loop_
_publ_author_name
'Logallo, Alessandra'
'Hevia, Eva'
_publ_section_title
;
 Applying Na/Co(II) bimetallic partnerships to promote multiple Co-H
 exchanges in polyfluoroarenes.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5383
_journal_page_last               5386
_journal_paper_doi               10.1039/d3cc01216f
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H91 Co2 N5 Si10'
_chemical_formula_sum            'C36 H91 Co2 N5 Si10'
_chemical_formula_weight         992.89
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-31T23:15:55-00:00
_audit_update_record
;
2023-03-10 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7961(6)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.10611(6)
_cell_length_b                   29.0863(2)
_cell_length_c                   32.9649(2)
_cell_measurement_reflns_used    86504
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      79.444
_cell_measurement_theta_min      2.682
_cell_volume                     8686.55(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_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    -82.00 -23.00   0.50    1.20    --  -23.00 145.00   7.00  118
  2  ω    -71.00 -13.00   0.50    1.20    --  -23.00 126.00-160.00  116
  3  ω    -20.00   6.00   0.50    1.20    --  -23.00 -91.00 -74.99   52
  4  ω    -95.00   0.00   0.50    1.20    --  -23.00 -77.00 120.00  190
  5  ω    -95.00 -10.00   0.50    1.20    --  -23.00 -45.00 150.00  170
  6  ω    -95.00  -6.00   0.50    1.20    --  -23.00 -61.00 -90.00  178
  7  ω    -70.00 -12.00   0.50    1.20    --  -23.00 125.00-120.00  116
  8  ω    -70.00 -12.00   0.50    1.20    --  -23.00 125.00  90.00  116
  9  ω    -26.00  23.00   0.50    1.20    --   47.92 -19.00-120.00   98
 10  ω    -26.00  23.00   0.50    1.20    --   47.92 -19.00 -30.00   98
 11  ω    -26.00  23.00   0.50    1.20    --   47.92 -19.00  30.00   98
 12  ω    -26.00  23.00   0.50    1.20    --   47.92 -19.00 150.00   98
 13  ω    -23.00  63.00   0.50    1.20    --   47.92 -57.00-120.00  172
 14  ω    -25.00  40.00   0.50    1.20    --   47.92 -38.00 150.00  130
 15  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00  60.00  128
 16  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 -60.00  128
 17  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00  60.00   52
 18  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00-180.00  128
 19  ω    101.00 177.00   0.50    7.00    --  113.25  42.00  39.36  152
 20  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00 -60.00   52
 21  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00-120.00  128
 22  ω     42.00 106.00   0.50    7.00    --  113.25 -97.00-149.26  128
 23  ω     96.00 177.00   0.50    7.00    --  113.25  63.00 -94.40  162
 24  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00-150.00   52
 25  ω     97.00 177.00   0.50    7.00    --  113.25  61.00-150.00  160
 26  ω     97.00 177.00   0.50    7.00    --  113.25  61.00   0.00  160
 27  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 120.00  128
 28  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00  30.00  128
 29  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 150.00  128
 30  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00-180.00   52
 31  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00   0.00  128
 32  ω     42.00 102.00   0.50    7.00    --  113.25 -77.00 150.00  120
 33  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00  30.00   52
 34  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 -30.00  128
 35  ω    106.00 177.00   0.50    7.00    --  113.25  98.00 -45.53  142
 36  ω    101.00 177.00   0.50    7.00    --  113.25  45.00 150.00  152
 37  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00 -30.00   52
 38  ω    101.00 177.00   0.50    7.00    --  113.25  45.00  60.00  152
 39  ω     42.00 102.00   0.50    7.00    --  113.25 -77.00  60.00  120
 40  ω    101.00 177.00   0.50    7.00    --  113.25  30.00 120.00  152
 41  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00  90.00  128
 42  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00 -90.00   52
 43  ω     42.00 106.00   0.50    7.00    --  113.25 -94.00 -90.00  128
 44  ω    101.00 177.00   0.50    7.00    --  113.25  45.00 -30.00  152
 45  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00 120.00   52
 46  ω    101.00 177.00   0.50    7.00    --  113.25  45.00   0.00  152
 47  ω    100.00 177.00   0.50    7.00    --  113.25  15.00-150.00  154
 48  ω     42.00 102.00   0.50    7.00    --  113.25 -77.00-120.00  120
 49  ω     42.00  68.00   0.50    7.00    --  113.25 -61.00  90.00   52
 50  ω     25.00 121.00   0.50    1.20    --   47.92  77.00-120.00  192
 51  ω     25.00 121.00   0.50    1.20    --   47.92  77.00 120.00  192
 52  ω     25.00  82.00   0.50    1.20    --   47.92  77.00 -60.00  114
 53  ω     25.00 121.00   0.50    1.20    --   47.92  77.00   0.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0358453
_diffrn_orient_matrix_UB_12      -0.0499796
_diffrn_orient_matrix_UB_13      -0.0129376
_diffrn_orient_matrix_UB_21      -0.0766902
_diffrn_orient_matrix_UB_22      0.0172531
_diffrn_orient_matrix_UB_23      -0.0409721
_diffrn_orient_matrix_UB_31      0.1474771
_diffrn_orient_matrix_UB_32      -0.003176
_diffrn_orient_matrix_UB_33      -0.0189783
_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  0.0802
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            176467
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         2.695
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.677
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.57662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.157
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.463(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         35452
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1324P)²+8.6164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2051
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                32636
_reflns_number_total             35452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01216f2.cif
_cod_data_source_block           22EH069_AL453
_cod_depositor_comments
'Adding full bibliography for 7131535--7131539.cif.'
_cod_original_cell_volume        8686.54(11)
_cod_database_code               7131537
_shelx_estimated_absorpt_t_min   0.256
_shelx_estimated_absorpt_t_max   0.415
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.562
_oxdiff_exptl_absorpt_empirical_full_min 0.696
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
        1. Twinned data refinement
 Scales: 0.537(4)
 0.463(4)
        2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        3. Rigid bond restraints
 C64, C63, Si21, C62, N11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C62)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Co6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        5. Others
 Sof(Co5A)=1-FVAR(1)
 Sof(Co5)=FVAR(1)
 Sof(Co6A)=1-FVAR(2)
 Sof(Co6)=FVAR(2)
        6.a Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C73(H73A,H73B,
 H73C), C55(H55A,H55B,H55C), C40(H40A,H40B,H40C), C50(H50A,H50B,H50C), C30(H30A,
 H30B,H30C), C41(H41A,H41B,H41C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C),
 C18(H18A,H18B,H18C), C80(H80A,H80B,H80C), C51(H51A,H51B,H51C), C36(H36A,H36B,
 H36C), C42(H42A,H42B,H42C), C37(H37A,H37B,H37C), C61(H61A,H61B,H61C), C60(H60A,
 H60B,H60C), C85(H85A,H85B,H85C), C49(H49A,H49B,H49C), C3(H3A,H3B,H3C),
 C79(H79A,H79B,H79C), C58(H58A,H58B,H58C), C87(H87A,H87B,H87C), C12(H12A,H12B,
 H12C), C39(H39A,H39B,H39C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C13(H13A,H13B,H13C), C7(H7A,H7B,H7C),
 C52(H52A,H52B,H52C), C33(H33A,H33B,H33C), C43(H43A,H43B,H43C), C35(H35A,H35B,
 H35C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C90(H90A,
 H90B,H90C), C5(H5A,H5B,H5C), C59(H59A,H59B,H59C), C22(H22A,H22B,H22C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C71(H71A,H71B,H71C), C54(H54A,H54B,
 H54C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C81(H81A,H81B,H81C), C47(H47A,
 H47B,H47C), C82(H82A,H82B,H82C), C86(H86A,H86B,H86C), C45(H45A,H45B,H45C),
 C57(H57A,H57B,H57C), C48(H48A,H48B,H48C), C31(H31A,H31B,H31C), C83(H83A,H83B,
 H83C), C2(H2A,H2B,H2C), C88(H88A,H88B,H88C), C72(H72A,H72B,H72C), C20(H20A,
 H20B,H20C), C17(H17A,H17B,H17C), C76(H76A,H76B,H76C), C15(H15A,H15B,H15C),
 C32(H32A,H32B,H32C), C53(H53A,H53B,H53C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C),
 C75(H75A,H75B,H75C), C14(H14A,H14B,H14C), C67(H67A,H67B,H67C), C56(H56A,H56B,
 H56C), C65(H65A,H65B,H65C), C84(H84A,H84B,H84C), C4(H4A,H4B,H4C), C66(H66A,
 H66B,H66C), C69(H69A,H69B,H69C), C78(H78A,H78B,H78C), C62(H62A,H62B,H62C),
 C77(H77A,H77B,H77C), C34(H34A,H34B,H34C), C11(H11A,H11B,H11C), C19(H19A,H19B,
 H19C), C74(H74A,H74B,H74C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C)
        6.b Aromatic/amide H refined with riding coordinates:
 C01Q(H01Q), C01T(H01T), C01U(H01U)
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Co4 Co 0.29218(13) 0.38870(4) 0.45478(4) 0.0305(3) Uani 1 1 d . . . . .
Co2 Co -0.10163(12) 0.40855(4) 0.76514(3) 0.0284(2) Uani 1 1 d . . . . .
Co3 Co 0.23317(13) 0.58860(4) 0.43665(4) 0.0304(3) Uani 1 1 d . . . . .
Co1 Co -0.04433(13) 0.60747(4) 0.79180(4) 0.0339(3) Uani 1 1 d . . . . .
Co6 Co 0.64695(16) 0.40409(5) 0.13595(5) 0.0359(4) Uani 0.854(4) 1 d . . P A 1
Si14 Si 0.30796(19) 0.50086(7) 0.37189(5) 0.0251(3) Uani 1 1 d . . . . .
Si9 Si -0.02861(19) 0.50098(7) 0.70525(5) 0.0250(3) Uani 1 1 d . . . . .
Si10 Si -0.3362(2) 0.49297(7) 0.73775(6) 0.0285(4) Uani 1 1 d . . . . .
Si24 Si 0.6434(2) 0.49823(8) 0.04001(5) 0.0292(4) Uani 1 1 d . . . . .
Si13 Si 0.0013(2) 0.50514(7) 0.40568(6) 0.0291(4) Uani 1 1 d . . . . .
Si17 Si 0.2541(2) 0.38385(8) 0.55630(6) 0.0345(4) Uani 1 1 d . . . . .
Si18 Si 0.5722(2) 0.39283(10) 0.52928(6) 0.0435(5) Uani 1 1 d . . . . .
Si8 Si 0.0201(3) 0.32990(7) 0.71269(7) 0.0390(5) Uani 1 1 d . . . . .
Si19 Si 0.2552(2) 0.58448(8) 0.58069(7) 0.0402(5) Uani 1 1 d . . . . .
Si23 Si 0.3375(2) 0.51195(10) 0.07126(6) 0.0448(6) Uani 1 1 d . . . . .
Si6 Si 0.1925(3) 0.38592(9) 0.86970(7) 0.0426(5) Uani 1 1 d . . . . .
Si30 Si 0.8714(2) 0.62688(9) 0.19660(7) 0.0412(5) Uani 1 1 d . . . . .
Si3 Si -0.0821(2) 0.60960(9) 0.89205(7) 0.0412(5) Uani 1 1 d . . . . .
Si12 Si 0.0578(3) 0.67918(8) 0.42616(8) 0.0462(5) Uani 1 1 d . . . . .
Si20 Si 0.5333(2) 0.60723(8) 0.53932(7) 0.0398(5) Uani 1 1 d . . . . .
Si27 Si 0.6061(2) 0.41315(9) 0.23951(7) 0.0442(5) Uani 1 1 d . . . . .
Si15 Si 0.1067(3) 0.30716(9) 0.41629(9) 0.0515(6) Uani 1 1 d . . . . .
Si5 Si -0.0847(3) 0.40965(11) 0.91296(7) 0.0517(6) Uani 1 1 d . . . . .
Si28 Si 0.9223(2) 0.42610(9) 0.21308(8) 0.0455(5) Uani 1 1 d . . . . .
Si4 Si 0.2349(2) 0.59908(10) 0.86571(7) 0.0468(6) Uani 1 1 d . . . . .
Si16 Si 0.4205(3) 0.31985(8) 0.39448(8) 0.0517(6) Uani 1 1 d . . . . .
Si1 Si -0.2350(3) 0.69051(8) 0.75636(8) 0.0503(6) Uani 1 1 d . . . . .
Si7 Si -0.2688(3) 0.31793(8) 0.75118(9) 0.0482(6) Uani 1 1 d . . . . .
Si29 Si 0.5791(2) 0.61660(9) 0.23583(9) 0.0490(6) Uani 1 1 d . . . . .
Si2 Si 0.0790(3) 0.68105(8) 0.73529(9) 0.0535(6) Uani 1 1 d . . . . .
Si11 Si 0.3431(3) 0.67171(8) 0.38675(8) 0.0467(5) Uani 1 1 d . . . . .
Si22 Si 0.6901(4) 0.67730(11) 0.04395(11) 0.0651(8) Uani 1 1 d . . . . .
Si26 Si 0.7939(4) 0.32132(10) 0.09223(9) 0.0602(7) Uani 1 1 d . . . . .
Si25 Si 0.4664(4) 0.32227(10) 0.10557(11) 0.0652(8) Uani 1 1 d . . . . .
Si21 Si 0.4061(4) 0.69284(16) 0.08148(16) 0.0930(14) Uani 1 1 d . U . . .
Co5 Co 0.6039(4) 0.61787(12) 0.12022(13) 0.0356(13) Uani 0.361(6) 1 d . . P B 1
N5 N -0.1411(6) 0.48473(18) 0.74394(15) 0.0213(10) Uani 1 1 d . . . . .
N7 N 0.1959(6) 0.51374(18) 0.41190(15) 0.0210(10) Uani 1 1 d . . . . .
N9 N 0.3769(6) 0.4042(2) 0.52102(16) 0.0276(11) Uani 1 1 d . . . . .
N10 N 0.3773(8) 0.5729(2) 0.54546(19) 0.0349(13) Uani 1 1 d . . . . .
N3 N 0.0333(7) 0.4187(3) 0.87561(18) 0.0366(14) Uani 1 1 d . . . . .
C017 C 0.2917(7) 0.5403(2) 0.4773(2) 0.0258(13) Uani 1 1 d . . . . .
C018 C 0.5956(7) 0.5121(3) 0.12075(19) 0.0278(14) Uani 1 1 d . . . . .
C019 C -0.0497(7) 0.5390(3) 0.8011(2) 0.0275(13) Uani 1 1 d . . . . .
C01A C 0.6178(7) 0.5551(3) 0.1385(2) 0.0297(14) Uani 1 1 d . . . . .
C01B C 0.2615(7) 0.5010(2) 0.45346(17) 0.0222(12) Uani 1 1 d . . . . .
N14 N 0.7253(7) 0.4313(3) 0.2033(2) 0.0417(15) Uani 1 1 d . . . . .
N2 N 0.0407(7) 0.5887(2) 0.85716(18) 0.0334(13) Uani 1 1 d . . . . .
N4 N -0.1179(7) 0.3494(2) 0.74023(19) 0.0344(13) Uani 1 1 d . . . . .
C01F C -0.0479(7) 0.4538(2) 0.80886(19) 0.0229(12) Uani 1 1 d . . . . .
C01G C -0.0754(7) 0.4947(2) 0.78644(17) 0.0206(11) Uani 1 1 d . . . . .
C01H C 0.3456(7) 0.4523(2) 0.50779(19) 0.0245(13) Uani 1 1 d . . . . .
N8 N 0.2747(8) 0.3353(2) 0.4218(2) 0.0401(14) Uani 1 1 d . . . . .
C01J C 0.2883(7) 0.4557(2) 0.46658(19) 0.0219(12) Uani 1 1 d . . . . .
N12 N 0.5321(7) 0.5157(4) 0.0775(2) 0.052(2) Uani 1 1 d . . . . .
C01L C 0.0048(7) 0.4585(3) 0.8500(2) 0.0265(13) Uani 1 1 d . . . . .
N15 N 0.6999(7) 0.6017(3) 0.1995(3) 0.0457(17) Uani 1 1 d . . . . .
C01N C 0.6727(7) 0.5563(3) 0.1796(2) 0.0292(14) Uani 1 1 d . . . . .
N1 N -0.0661(9) 0.6631(2) 0.7614(2) 0.0480(17) Uani 1 1 d . . . . .
N6 N 0.2105(8) 0.6492(2) 0.4158(2) 0.0410(15) Uani 1 1 d . . . . .
C01Q C 0.7041(7) 0.5162(3) 0.20199(19) 0.0293(14) Uani 1 1 d . . . . .
H01Q H 0.737485 0.517626 0.230217 0.035 Uiso 1 1 calc R U . . .
C01R C 0.3475(7) 0.5336(3) 0.5184(2) 0.0273(13) Uani 1 1 d . . . . .
C26 C -0.0704(10) 0.5601(3) 0.6847(3) 0.0424(18) Uani 1 1 d . . . . .
H26A H -0.005385 0.567143 0.663589 0.064 Uiso 1 1 calc R U . . .
H26B H -0.173532 0.56151 0.67292 0.064 Uiso 1 1 calc R U . . .
H26C H -0.054237 0.582582 0.706846 0.064 Uiso 1 1 calc R U . . .
C01T C 0.3741(7) 0.4895(3) 0.5333(2) 0.0293(14) Uani 1 1 d . . . . .
H01T H 0.411778 0.484947 0.560948 0.035 Uiso 1 1 calc R U . . .
C01U C 0.0325(8) 0.5030(3) 0.8666(2) 0.0328(15) Uani 1 1 d . . . . .
H01U H 0.069266 0.506556 0.89441 0.039 Uiso 1 1 calc R U . . .
C01V C 0.0059(7) 0.5407(3) 0.8423(2) 0.0277(13) Uani 1 1 d . . . . .
C01W C 0.6857(8) 0.4746(3) 0.1823(2) 0.0315(15) Uani 1 1 d . . . . .
C27 C 0.1681(8) 0.4984(3) 0.7274(2) 0.0348(15) Uani 1 1 d . . . . .
H27A H 0.232394 0.507209 0.706622 0.052 Uiso 1 1 calc R U . . .
H27B H 0.183175 0.519561 0.750581 0.052 Uiso 1 1 calc R U . . .
H27C H 0.191873 0.466993 0.736694 0.052 Uiso 1 1 calc R U . . .
C01Y C 0.6318(8) 0.4703(3) 0.1409(2) 0.0312(14) Uani 1 1 d . . . . .
C24 C 0.1827(10) 0.3701(4) 0.7199(3) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.261226 0.358904 0.704172 0.073 Uiso 1 1 calc R U . . .
H24B H 0.152194 0.400898 0.710402 0.073 Uiso 1 1 calc R U . . .
H24C H 0.219391 0.371405 0.748862 0.073 Uiso 1 1 calc R U . . .
C73 C 0.8408(8) 0.5013(3) 0.0612(2) 0.0404(17) Uani 1 1 d . . . . .
H73A H 0.903744 0.491558 0.040379 0.061 Uiso 1 1 calc R U . . .
H73B H 0.865342 0.53296 0.069488 0.061 Uiso 1 1 calc R U . . .
H73C H 0.857109 0.48096 0.084959 0.061 Uiso 1 1 calc R U . . .
C55 C 0.6667(9) 0.4309(4) 0.4954(3) 0.052(2) Uani 1 1 d . . . . .
H55A H 0.773259 0.425296 0.49943 0.078 Uiso 1 1 calc R U . . .
H55B H 0.630216 0.424671 0.46696 0.078 Uiso 1 1 calc R U . . .
H55C H 0.64673 0.463087 0.501877 0.078 Uiso 1 1 calc R U . . .
C40 C -0.0803(10) 0.5451(4) 0.3661(3) 0.054(2) Uani 1 1 d . . . . .
H40A H -0.187583 0.540715 0.362376 0.08 Uiso 1 1 calc R U . . .
H40B H -0.057977 0.576793 0.374636 0.08 Uiso 1 1 calc R U . . .
H40C H -0.038845 0.538877 0.340387 0.08 Uiso 1 1 calc R U . . .
N13 N 0.6415(10) 0.3469(3) 0.1098(3) 0.058(2) Uani 1 1 d . . . . .
C50 C 0.0688(9) 0.4060(4) 0.5397(3) 0.050(2) Uani 1 1 d . . . . .
H50A H -0.000749 0.395344 0.558468 0.075 Uiso 1 1 calc R U . . .
H50B H 0.071002 0.43967 0.539534 0.075 Uiso 1 1 calc R U . . .
H50C H 0.037355 0.394751 0.51213 0.075 Uiso 1 1 calc R U . . .
C30 C -0.3922(10) 0.5534(3) 0.7265(4) 0.062(3) Uani 1 1 d . . . . .
H30A H -0.500156 0.555574 0.723423 0.092 Uiso 1 1 calc R U . . .
H30B H -0.352012 0.573296 0.748879 0.092 Uiso 1 1 calc R U . . .
H30C H -0.353978 0.56324 0.701098 0.092 Uiso 1 1 calc R U . . .
C41 C 0.5056(8) 0.5035(3) 0.3932(2) 0.0362(16) Uani 1 1 d . . . . .
H41A H 0.568921 0.496503 0.371703 0.054 Uiso 1 1 calc R U . . .
H41B H 0.528307 0.534383 0.403964 0.054 Uiso 1 1 calc R U . . .
H41C H 0.523442 0.480939 0.415289 0.054 Uiso 1 1 calc R U . . .
C25 C -0.0638(10) 0.4607(3) 0.6612(2) 0.0394(17) Uani 1 1 d . . . . .
H25A H -0.002248 0.469464 0.639758 0.059 Uiso 1 1 calc R U . . .
H25B H -0.039642 0.429299 0.670262 0.059 Uiso 1 1 calc R U . . .
H25C H -0.168151 0.462344 0.650573 0.059 Uiso 1 1 calc R U . . .
C28 C -0.4110(10) 0.4805(4) 0.7876(3) 0.051(2) Uani 1 1 d . . . . .
H28A H -0.518278 0.484881 0.784683 0.077 Uiso 1 1 calc R U . . .
H28B H -0.388088 0.448645 0.795686 0.077 Uiso 1 1 calc R U . . .
H28C H -0.365748 0.501414 0.808605 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3151(10) 0.4198(4) 0.8394(3) 0.057(3) Uani 1 1 d . . . . .
H18A H 0.40425 0.402028 0.835889 0.085 Uiso 1 1 calc R U . . .
H18B H 0.26315 0.426861 0.812641 0.085 Uiso 1 1 calc R U . . .
H18C H 0.342667 0.448582 0.853742 0.085 Uiso 1 1 calc R U . . .
C80 C 0.4208(10) 0.4405(4) 0.2266(4) 0.062(3) Uani 1 1 d . . . . .
H80A H 0.353711 0.430711 0.246417 0.092 Uiso 1 1 calc R U . . .
H80B H 0.431106 0.473986 0.227447 0.092 Uiso 1 1 calc R U . . .
H80C H 0.380591 0.430934 0.199186 0.092 Uiso 1 1 calc R U . . .
C51 C 0.3020(12) 0.4031(4) 0.6103(3) 0.060(3) Uani 1 1 d . . . . .
H51A H 0.229886 0.390545 0.627533 0.09 Uiso 1 1 calc R U . . .
H51B H 0.400844 0.392007 0.62015 0.09 Uiso 1 1 calc R U . . .
H51C H 0.30018 0.436739 0.611543 0.09 Uiso 1 1 calc R U . . .
C36 C -0.0593(13) 0.6423(4) 0.4578(4) 0.073(4) Uani 1 1 d . . . . .
H36A H -0.14703 0.659543 0.463706 0.11 Uiso 1 1 calc R U . . .
H36B H -0.089751 0.614321 0.442568 0.11 Uiso 1 1 calc R U . . .
H36C H -0.00164 0.633824 0.483423 0.11 Uiso 1 1 calc R U . . .
C42 C 0.2673(10) 0.5434(3) 0.3302(2) 0.0433(19) Uani 1 1 d . . . . .
H42A H 0.328103 0.536743 0.307993 0.065 Uiso 1 1 calc R U . . .
H42B H 0.162651 0.541566 0.319844 0.065 Uiso 1 1 calc R U . . .
H42C H 0.289568 0.574463 0.340637 0.065 Uiso 1 1 calc R U . . .
C37 C -0.0709(8) 0.5144(3) 0.4554(3) 0.0422(18) Uani 1 1 d . . . . .
H37A H -0.178019 0.509824 0.45252 0.063 Uiso 1 1 calc R U . . .
H37B H -0.024551 0.492532 0.475379 0.063 Uiso 1 1 calc R U . . .
H37C H -0.048302 0.545871 0.464759 0.063 Uiso 1 1 calc R U . . .
C61 C 0.6313(12) 0.6226(4) 0.5895(3) 0.063(3) Uani 1 1 d . . . . .
H61A H 0.717382 0.641649 0.585344 0.095 Uiso 1 1 calc R U . . .
H61B H 0.564556 0.639884 0.605378 0.095 Uiso 1 1 calc R U . . .
H61C H 0.663652 0.594561 0.604156 0.095 Uiso 1 1 calc R U . . .
C60 C 0.6595(9) 0.5730(3) 0.5101(3) 0.051(2) Uani 1 1 d . . . . .
H60A H 0.747445 0.591223 0.506221 0.077 Uiso 1 1 calc R U . . .
H60B H 0.688814 0.544904 0.525247 0.077 Uiso 1 1 calc R U . . .
H60C H 0.608602 0.564778 0.48347 0.077 Uiso 1 1 calc R U . . .
N11 N 0.5556(12) 0.6615(4) 0.0737(4) 0.090(4) Uani 1 1 d . U . . .
C85 C 1.0013(10) 0.4323(4) 0.1646(3) 0.058(2) Uani 1 1 d . . . . .
H85A H 1.109016 0.429618 0.169206 0.087 Uiso 1 1 calc R U . . .
H85B H 0.962335 0.408165 0.145788 0.087 Uiso 1 1 calc R U . . .
H85C H 0.975086 0.462515 0.152841 0.087 Uiso 1 1 calc R U . . .
C49 C 0.5670(13) 0.3642(4) 0.4002(4) 0.061(3) Uani 1 1 d . . . . .
H49A H 0.648407 0.35504 0.384624 0.091 Uiso 1 1 calc R U . . .
H49B H 0.52664 0.393671 0.38989 0.091 Uiso 1 1 calc R U . . .
H49C H 0.603453 0.367316 0.429052 0.091 Uiso 1 1 calc R U . . .
C3 C -0.3575(13) 0.6681(5) 0.7934(3) 0.066(3) Uani 1 1 d . . . . .
H3A H -0.452382 0.684208 0.789854 0.099 Uiso 1 1 calc R U . . .
H3B H -0.373701 0.635083 0.788828 0.099 Uiso 1 1 calc R U . . .
H3C H -0.311169 0.673028 0.82124 0.099 Uiso 1 1 calc R U . . .
C79 C 0.8984(17) 0.3636(4) 0.0657(4) 0.077(4) Uani 1 1 d . . . . .
H79A H 0.98464 0.348737 0.055824 0.116 Uiso 1 1 calc R U . . .
H79B H 0.8354 0.376266 0.042465 0.116 Uiso 1 1 calc R U . . .
H79C H 0.931163 0.388525 0.08447 0.116 Uiso 1 1 calc R U . . .
C58 C 0.0745(11) 0.5561(4) 0.5659(3) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.006379 0.563008 0.586228 0.088 Uiso 1 1 calc R U . . .
H58B H 0.033281 0.567568 0.539167 0.088 Uiso 1 1 calc R U . . .
H58C H 0.088863 0.522767 0.5644 0.088 Uiso 1 1 calc R U . . .
C87 C 0.5748(14) 0.6810(4) 0.2405(5) 0.083(4) Uani 1 1 d . . . . .
H87A H 0.507823 0.689749 0.260661 0.124 Uiso 1 1 calc R U . . .
H87B H 0.674281 0.692372 0.249221 0.124 Uiso 1 1 calc R U . . .
H87C H 0.539948 0.694488 0.214003 0.124 Uiso 1 1 calc R U . . .
C12 C 0.3285(10) 0.5660(4) 0.8285(3) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.435046 0.571497 0.832986 0.075 Uiso 1 1 calc R U . . .
H12B H 0.308655 0.533154 0.831837 0.075 Uiso 1 1 calc R U . . .
H12C H 0.29169 0.575625 0.800856 0.075 Uiso 1 1 calc R U . . .
C39 C -0.0527(11) 0.4447(3) 0.3895(4) 0.056(2) Uani 1 1 d . . . . .
H39A H -0.160525 0.441962 0.386538 0.084 Uiso 1 1 calc R U . . .
H39B H -0.014968 0.437865 0.363331 0.084 Uiso 1 1 calc R U . . .
H39C H -0.010664 0.422903 0.410153 0.084 Uiso 1 1 calc R U . . .
C8 C -0.0788(12) 0.6738(4) 0.8902(4) 0.069(3) Uani 1 1 d . . . . .
H8A H -0.145256 0.686155 0.90905 0.104 Uiso 1 1 calc R U . . .
H8B H 0.021867 0.6847 0.89804 0.104 Uiso 1 1 calc R U . . .
H8C H -0.111185 0.684097 0.8624 0.104 Uiso 1 1 calc R U . . .
C29 C -0.4181(10) 0.4555(4) 0.6958(3) 0.064(3) Uani 1 1 d . . . . .
H29A H -0.525328 0.459887 0.69224 0.096 Uiso 1 1 calc R U . . .
H29B H -0.376472 0.463614 0.670462 0.096 Uiso 1 1 calc R U . . .
H29C H -0.395659 0.423299 0.70254 0.096 Uiso 1 1 calc R U . . .
C89 C 0.9725(10) 0.6342(5) 0.2485(3) 0.067(3) Uani 1 1 d . . . . .
H89A H 1.068732 0.648445 0.245985 0.1 Uiso 1 1 calc R U . . .
H89B H 0.914807 0.653953 0.265008 0.1 Uiso 1 1 calc R U . . .
H89C H 0.986911 0.604102 0.2616 0.1 Uiso 1 1 calc R U . . .
C91 C 0.9831(9) 0.5883(4) 0.1667(3) 0.054(2) Uani 1 1 d . . . . .
H91A H 1.080414 0.602047 0.16477 0.08 Uiso 1 1 calc R U . . .
H91B H 0.994982 0.558373 0.180291 0.08 Uiso 1 1 calc R U . . .
H91C H 0.932712 0.584136 0.139219 0.08 Uiso 1 1 calc R U . . .
C13 C -0.2702(12) 0.4350(6) 0.8965(4) 0.089(5) Uani 1 1 d . . . . .
H13A H -0.336253 0.429743 0.917758 0.133 Uiso 1 1 calc R U . . .
H13B H -0.259977 0.468073 0.892073 0.133 Uiso 1 1 calc R U . . .
H13C H -0.311445 0.420319 0.87111 0.133 Uiso 1 1 calc R U . . .
C7 C -0.2708(10) 0.5856(4) 0.8763(4) 0.059(3) Uani 1 1 d . . . . .
H7A H -0.339963 0.59669 0.895076 0.088 Uiso 1 1 calc R U . . .
H7B H -0.303923 0.595764 0.848563 0.088 Uiso 1 1 calc R U . . .
H7C H -0.266858 0.551986 0.877183 0.088 Uiso 1 1 calc R U . . .
C52 C 0.2604(10) 0.3197(4) 0.5564(4) 0.058(3) Uani 1 1 d . . . . .
H52A H 0.193945 0.307821 0.575469 0.086 Uiso 1 1 calc R U . . .
H52B H 0.229167 0.308273 0.528881 0.086 Uiso 1 1 calc R U . . .
H52C H 0.36139 0.309462 0.564744 0.086 Uiso 1 1 calc R U . . .
C33 C 0.4108(14) 0.7301(4) 0.4040(4) 0.073(3) Uani 1 1 d . . . . .
H33A H 0.484719 0.740841 0.386535 0.109 Uiso 1 1 calc R U . . .
H33B H 0.327712 0.751708 0.402229 0.109 Uiso 1 1 calc R U . . .
H33C H 0.455343 0.728396 0.43231 0.109 Uiso 1 1 calc R U . . .
C43 C 0.2738(9) 0.4431(3) 0.3487(2) 0.0385(16) Uani 1 1 d . . . . .
H43A H 0.338875 0.438515 0.327076 0.058 Uiso 1 1 calc R U . . .
H43B H 0.293823 0.419403 0.369627 0.058 Uiso 1 1 calc R U . . .
H43C H 0.170637 0.440915 0.33703 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1061(14) 0.7330(4) 0.4565(5) 0.084(4) Uani 1 1 d . . . . .
H35A H 0.015271 0.749044 0.461718 0.126 Uiso 1 1 calc R U . . .
H35B H 0.161597 0.724727 0.482511 0.126 Uiso 1 1 calc R U . . .
H35C H 0.166436 0.7531 0.441074 0.126 Uiso 1 1 calc R U . . .
C16 C 0.2951(12) 0.3750(4) 0.9207(3) 0.062(3) Uani 1 1 d . . . . .
H16A H 0.383576 0.356777 0.917358 0.093 Uiso 1 1 calc R U . . .
H16B H 0.323927 0.404374 0.933703 0.093 Uiso 1 1 calc R U . . .
H16C H 0.231563 0.358092 0.937818 0.093 Uiso 1 1 calc R U . . .
C23 C -0.0424(13) 0.3251(4) 0.6562(3) 0.060(3) Uani 1 1 d . . . . .
H23A H 0.039536 0.313933 0.641734 0.09 Uiso 1 1 calc R U . . .
H23B H -0.125253 0.303576 0.652045 0.09 Uiso 1 1 calc R U . . .
H23C H -0.073698 0.355422 0.645524 0.09 Uiso 1 1 calc R U . . .
C1 C -0.3422(14) 0.6826(4) 0.7041(3) 0.071(3) Uani 1 1 d . . . . .
H1A H -0.436562 0.698916 0.703268 0.107 Uiso 1 1 calc R U . . .
H1B H -0.284557 0.69495 0.683026 0.107 Uiso 1 1 calc R U . . .
H1C H -0.360607 0.64976 0.699072 0.107 Uiso 1 1 calc R U . . .
C90 C 0.8488(16) 0.6851(4) 0.1721(4) 0.074(3) Uani 1 1 d . . . . .
H90A H 0.946185 0.699008 0.170561 0.11 Uiso 1 1 calc R U . . .
H90B H 0.798529 0.681883 0.144493 0.11 Uiso 1 1 calc R U . . .
H90C H 0.790051 0.704807 0.188327 0.11 Uiso 1 1 calc R U . . .
C5 C 0.2305(11) 0.6369(4) 0.7368(4) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.310255 0.648375 0.721653 0.084 Uiso 1 1 calc R U . . .
H5B H 0.268901 0.63104 0.76515 0.084 Uiso 1 1 calc R U . . .
H5C H 0.191229 0.608283 0.72428 0.084 Uiso 1 1 calc R U . . .
C59 C 0.4914(13) 0.6626(4) 0.5124(3) 0.062(3) Uani 1 1 d . . . . .
H59A H 0.583399 0.67948 0.510281 0.093 Uiso 1 1 calc R U . . .
H59B H 0.442915 0.656456 0.485067 0.093 Uiso 1 1 calc R U . . .
H59C H 0.425838 0.68098 0.527794 0.093 Uiso 1 1 calc R U . . .
C22 C 0.0927(16) 0.2715(4) 0.7285(4) 0.071(3) Uani 1 1 d . . . . .
H22A H 0.170611 0.262712 0.711549 0.106 Uiso 1 1 calc R U . . .
H22B H 0.133086 0.272327 0.757176 0.106 Uiso 1 1 calc R U . . .
H22C H 0.012293 0.249026 0.724961 0.106 Uiso 1 1 calc R U . . .
C44 C -0.0159(12) 0.3288(5) 0.4547(4) 0.071(3) Uani 1 1 d . . . . .
H44A H -0.110595 0.31253 0.451174 0.106 Uiso 1 1 calc R U . . .
H44B H 0.031687 0.323324 0.482292 0.106 Uiso 1 1 calc R U . . .
H44C H -0.032821 0.361839 0.4507 0.106 Uiso 1 1 calc R U . . .
C46 C 0.0020(14) 0.3178(5) 0.3651(4) 0.074(3) Uani 1 1 d . . . . .
H46A H -0.092173 0.301207 0.363404 0.111 Uiso 1 1 calc R U . . .
H46B H -0.016848 0.350782 0.361648 0.111 Uiso 1 1 calc R U . . .
H46C H 0.060251 0.30687 0.343634 0.111 Uiso 1 1 calc R U . . .
C71 C 0.6123(12) 0.5358(4) -0.0053(3) 0.059(3) Uani 1 1 d . . . . .
H71A H 0.675218 0.525716 -0.026034 0.089 Uiso 1 1 calc R U . . .
H71B H 0.508517 0.534044 -0.016405 0.089 Uiso 1 1 calc R U . . .
H71C H 0.636809 0.56763 0.002519 0.089 Uiso 1 1 calc R U . . .
C54 C 0.5992(13) 0.3315(4) 0.5163(4) 0.076(4) Uani 1 1 d . . . . .
H54A H 0.704598 0.323975 0.520411 0.114 Uiso 1 1 calc R U . . .
H54B H 0.545001 0.311985 0.533878 0.114 Uiso 1 1 calc R U . . .
H54C H 0.562415 0.326166 0.487702 0.114 Uiso 1 1 calc R U . . .
C10 C 0.2681(14) 0.6623(5) 0.8581(5) 0.086(4) Uani 1 1 d . . . . .
H10A H 0.374111 0.668722 0.862662 0.129 Uiso 1 1 calc R U . . .
H10B H 0.231253 0.671056 0.830197 0.129 Uiso 1 1 calc R U . . .
H10C H 0.216071 0.680097 0.877478 0.129 Uiso 1 1 calc R U . . .
C21 C -0.3982(14) 0.3050(7) 0.7045(5) 0.101(6) Uani 1 1 d . . . . .
H21A H -0.482094 0.287047 0.712318 0.152 Uiso 1 1 calc R U . . .
H21B H -0.434033 0.333821 0.691771 0.152 Uiso 1 1 calc R U . . .
H21C H -0.345985 0.28724 0.685172 0.152 Uiso 1 1 calc R U . . .
C81 C 0.6751(12) 0.4318(5) 0.2924(3) 0.068(3) Uani 1 1 d . . . . .
H81A H 0.606642 0.421206 0.311542 0.103 Uiso 1 1 calc R U . . .
H81B H 0.772903 0.418488 0.299957 0.103 Uiso 1 1 calc R U . . .
H81C H 0.681762 0.465397 0.293384 0.103 Uiso 1 1 calc R U . . .
C47 C 0.5111(16) 0.2641(4) 0.4115(5) 0.083(4) Uani 1 1 d . . . . .
H47A H 0.591951 0.257492 0.39484 0.124 Uiso 1 1 calc R U . . .
H47B H 0.550328 0.26642 0.440197 0.124 Uiso 1 1 calc R U . . .
H47C H 0.438329 0.239167 0.408243 0.124 Uiso 1 1 calc R U . . .
C82 C 0.5946(13) 0.3495(4) 0.2371(4) 0.070(3) Uani 1 1 d . . . . .
H82A H 0.529176 0.338456 0.256918 0.104 Uiso 1 1 calc R U . . .
H82B H 0.555257 0.339978 0.20965 0.104 Uiso 1 1 calc R U . . .
H82C H 0.693277 0.33632 0.243626 0.104 Uiso 1 1 calc R U . . .
C86 C 0.3897(10) 0.5932(5) 0.2196(4) 0.067(3) Uani 1 1 d . . . . .
H86A H 0.322654 0.601488 0.239903 0.101 Uiso 1 1 calc R U . . .
H86B H 0.353019 0.606194 0.193106 0.101 Uiso 1 1 calc R U . . .
H86C H 0.394737 0.559617 0.21743 0.101 Uiso 1 1 calc R U . . .
C45 C 0.1263(16) 0.2433(4) 0.4254(5) 0.092(5) Uani 1 1 d . . . . .
H45A H 0.028637 0.228858 0.421986 0.139 Uiso 1 1 calc R U . . .
H45B H 0.188539 0.230065 0.405844 0.139 Uiso 1 1 calc R U . . .
H45C H 0.171979 0.237843 0.453225 0.139 Uiso 1 1 calc R U . . .
C57 C 0.2222(16) 0.6467(4) 0.5870(6) 0.094(5) Uani 1 1 d . . . . .
H57A H 0.152148 0.651213 0.607378 0.141 Uiso 1 1 calc R U . . .
H57B H 0.315621 0.661984 0.596187 0.141 Uiso 1 1 calc R U . . .
H57C H 0.181445 0.659816 0.560926 0.141 Uiso 1 1 calc R U . . .
C48 C 0.3649(18) 0.3139(5) 0.3382(4) 0.088(4) Uani 1 1 d . . . . .
H48A H 0.45111 0.305185 0.324356 0.132 Uiso 1 1 calc R U . . .
H48B H 0.288699 0.290141 0.33355 0.132 Uiso 1 1 calc R U . . .
H48C H 0.325815 0.343287 0.327249 0.132 Uiso 1 1 calc R U . . .
C31 C 0.5118(13) 0.6328(4) 0.3930(4) 0.065(3) Uani 1 1 d . . . . .
H31A H 0.587744 0.644984 0.376863 0.097 Uiso 1 1 calc R U . . .
H31B H 0.550654 0.63172 0.421827 0.097 Uiso 1 1 calc R U . . .
H31C H 0.484042 0.601794 0.383576 0.097 Uiso 1 1 calc R U . . .
C83 C 1.0074(11) 0.4724(4) 0.2487(3) 0.059(2) Uani 1 1 d . . . . .
H83A H 1.114571 0.467914 0.25295 0.088 Uiso 1 1 calc R U . . .
H83B H 0.985801 0.502685 0.236586 0.088 Uiso 1 1 calc R U . . .
H83C H 0.965877 0.470345 0.274922 0.088 Uiso 1 1 calc R U . . .
C2 C -0.2144(15) 0.7541(4) 0.7661(4) 0.074(3) Uani 1 1 d . . . . .
H2A H -0.311991 0.768666 0.762962 0.111 Uiso 1 1 calc R U . . .
H2B H -0.167993 0.759208 0.793831 0.111 Uiso 1 1 calc R U . . .
H2C H -0.152679 0.767546 0.746458 0.111 Uiso 1 1 calc R U . . .
C88 C 0.6373(12) 0.5901(5) 0.2868(4) 0.075(3) Uani 1 1 d . . . . .
H88A H 0.567878 0.59907 0.306224 0.112 Uiso 1 1 calc R U . . .
H88B H 0.63798 0.556544 0.284145 0.112 Uiso 1 1 calc R U . . .
H88C H 0.736594 0.600839 0.296633 0.112 Uiso 1 1 calc R U . . .
C72 C 0.6028(13) 0.4396(4) 0.0199(4) 0.065(3) Uani 1 1 d . . . . .
H72A H 0.669236 0.432294 -0.000867 0.098 Uiso 1 1 calc R U . . .
H72B H 0.617487 0.417239 0.042164 0.098 Uiso 1 1 calc R U . . .
H72C H 0.500269 0.438136 0.007605 0.098 Uiso 1 1 calc R U . . .
C20 C -0.2200(16) 0.2619(5) 0.7775(6) 0.100(6) Uani 1 1 d . . . . .
H20A H -0.310648 0.245783 0.782791 0.151 Uiso 1 1 calc R U . . .
H20B H -0.163889 0.242821 0.759993 0.151 Uiso 1 1 calc R U . . .
H20C H -0.160116 0.26783 0.803327 0.151 Uiso 1 1 calc R U . . .
C17 C 0.1486(13) 0.3304(4) 0.8434(4) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.240194 0.31346 0.840796 0.097 Uiso 1 1 calc R U . . .
H17B H 0.084316 0.312165 0.859257 0.097 Uiso 1 1 calc R U . . .
H17C H 0.098167 0.336335 0.816198 0.097 Uiso 1 1 calc R U . . .
C76 C 0.3732(18) 0.3193(5) 0.0516(4) 0.091(4) Uani 1 1 d . . . . .
H76A H 0.275642 0.305069 0.051756 0.136 Uiso 1 1 calc R U . . .
H76B H 0.362096 0.350389 0.040265 0.136 Uiso 1 1 calc R U . . .
H76C H 0.433541 0.300799 0.034724 0.136 Uiso 1 1 calc R U . . .
C15 C -0.1061(17) 0.3475(5) 0.9216(5) 0.092(5) Uani 1 1 d . . . . .
H15A H -0.172856 0.342684 0.942747 0.138 Uiso 1 1 calc R U . . .
H15B H -0.147219 0.332793 0.89623 0.138 Uiso 1 1 calc R U . . .
H15C H -0.009534 0.334009 0.930465 0.138 Uiso 1 1 calc R U . . .
C32 C 0.2785(15) 0.6785(4) 0.3305(3) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.358683 0.691254 0.316346 0.102 Uiso 1 1 calc R U . . .
H32B H 0.2499 0.648373 0.318924 0.102 Uiso 1 1 calc R U . . .
H32C H 0.193397 0.699258 0.327339 0.102 Uiso 1 1 calc R U . . .
C53 C 0.6487(12) 0.4022(6) 0.5822(3) 0.082(4) Uani 1 1 d . U . . .
H53A H 0.754681 0.395558 0.584949 0.123 Uiso 1 1 calc R U . . .
H53B H 0.632918 0.434304 0.589811 0.123 Uiso 1 1 calc R U . . .
H53C H 0.599237 0.381855 0.60025 0.123 Uiso 1 1 calc R U . . .
C6 C 0.1692(16) 0.7350(4) 0.7578(5) 0.091(5) Uani 1 1 d . . . . .
H6A H 0.250508 0.74386 0.742068 0.136 Uiso 1 1 calc R U . . .
H6B H 0.096281 0.759843 0.756775 0.136 Uiso 1 1 calc R U . . .
H6C H 0.207684 0.729262 0.786176 0.136 Uiso 1 1 calc R U . . .
C9 C -0.0328(14) 0.5887(5) 0.9459(3) 0.068(3) Uani 1 1 d . . . . .
H9A H -0.103263 0.601128 0.963633 0.102 Uiso 1 1 calc R U . . .
H9B H -0.036444 0.555004 0.946438 0.102 Uiso 1 1 calc R U . . .
H9C H 0.067054 0.599013 0.955642 0.102 Uiso 1 1 calc R U . . .
C75 C 0.4589(18) 0.2648(5) 0.1294(6) 0.101(5) Uani 1 1 d . . . . .
H75A H 0.357371 0.253268 0.125827 0.151 Uiso 1 1 calc R U . . .
H75B H 0.523716 0.24365 0.116509 0.151 Uiso 1 1 calc R U . . .
H75C H 0.491715 0.267201 0.1586 0.151 Uiso 1 1 calc R U . . .
C14 C -0.0123(13) 0.4375(6) 0.9621(3) 0.086(5) Uani 1 1 d . . . . .
H14A H -0.080819 0.431922 0.982688 0.128 Uiso 1 1 calc R U . . .
H14B H 0.084542 0.424528 0.971524 0.128 Uiso 1 1 calc R U . . .
H14C H -0.002593 0.470696 0.957961 0.128 Uiso 1 1 calc R U . . .
C67 C 0.625(2) 0.6773(5) -0.0109(5) 0.097(5) Uani 1 1 d . . . . .
H67A H 0.705325 0.686556 -0.026694 0.146 Uiso 1 1 calc R U . . .
H67B H 0.590988 0.646394 -0.019225 0.146 Uiso 1 1 calc R U . . .
H67C H 0.542439 0.699042 -0.016024 0.146 Uiso 1 1 calc R U . . .
C56 C 0.3283(14) 0.5616(7) 0.6327(3) 0.088(5) Uani 1 1 d . U . . .
H56A H 0.257603 0.568399 0.652356 0.132 Uiso 1 1 calc R U . . .
H56B H 0.342026 0.528221 0.631012 0.132 Uiso 1 1 calc R U . . .
H56C H 0.423098 0.576215 0.641461 0.132 Uiso 1 1 calc R U . . .
C65 C 0.7673(19) 0.7371(5) 0.0554(5) 0.095(5) Uani 1 1 d . . . . .
H65A H 0.843548 0.743865 0.037341 0.143 Uiso 1 1 calc R U . . .
H65B H 0.687694 0.759767 0.051028 0.143 Uiso 1 1 calc R U . . .
H65C H 0.810491 0.738488 0.083871 0.143 Uiso 1 1 calc R U . . .
C84 C 0.9668(12) 0.3702(4) 0.2374(4) 0.069(3) Uani 1 1 d . . . . .
H84A H 1.074082 0.367021 0.242894 0.103 Uiso 1 1 calc R U . . .
H84B H 0.921655 0.368292 0.263151 0.103 Uiso 1 1 calc R U . . .
H84C H 0.928156 0.345381 0.219231 0.103 Uiso 1 1 calc R U . . .
C4 C 0.0211(17) 0.6912(5) 0.6792(4) 0.083(4) Uani 1 1 d . . . . .
H4A H 0.106661 0.701272 0.665681 0.124 Uiso 1 1 calc R U . . .
H4B H -0.017947 0.662593 0.666599 0.124 Uiso 1 1 calc R U . . .
H4C H -0.055458 0.714997 0.676159 0.124 Uiso 1 1 calc R U . . .
C66 C 0.8495(16) 0.6373(5) 0.0538(5) 0.083(4) Uani 1 1 d . . . . .
H66A H 0.927322 0.64609 0.036825 0.124 Uiso 1 1 calc R U . . .
H66B H 0.88786 0.638967 0.082625 0.124 Uiso 1 1 calc R U . . .
H66C H 0.817198 0.605825 0.047119 0.124 Uiso 1 1 calc R U . . .
C69 C 0.2640(12) 0.5204(7) 0.1202(4) 0.094(5) Uani 1 1 d . U . . .
H69A H 0.156079 0.518323 0.116478 0.142 Uiso 1 1 calc R U . . .
H69B H 0.303351 0.496707 0.139424 0.142 Uiso 1 1 calc R U . . .
H69C H 0.29311 0.550856 0.131004 0.142 Uiso 1 1 calc R U . . .
C78 C 0.7464(17) 0.2737(6) 0.0573(5) 0.100(5) Uani 1 1 d . . . . .
H78A H 0.836848 0.260525 0.048323 0.15 Uiso 1 1 calc R U . . .
H78B H 0.693754 0.249985 0.071234 0.15 Uiso 1 1 calc R U . . .
H78C H 0.683167 0.284903 0.033534 0.15 Uiso 1 1 calc R U . . .
C62 C 0.303(2) 0.6698(9) 0.1234(6) 0.143(7) Uani 1 1 d . U . . .
H62A H 0.216978 0.689422 0.126518 0.215 Uiso 1 1 calc R U . . .
H62B H 0.26931 0.638444 0.116721 0.215 Uiso 1 1 calc R U . . .
H62C H 0.367631 0.669544 0.149022 0.215 Uiso 1 1 calc R U . . .
C77 C 0.9239(17) 0.2964(5) 0.1362(4) 0.086(4) Uani 1 1 d . . . . .
H77A H 1.009219 0.282176 0.125346 0.128 Uiso 1 1 calc R U . . .
H77B H 0.957721 0.321142 0.155125 0.128 Uiso 1 1 calc R U . . .
H77C H 0.871201 0.273225 0.150747 0.128 Uiso 1 1 calc R U . . .
C34 C -0.0674(14) 0.6963(5) 0.3795(5) 0.090(5) Uani 1 1 d . . . . .
H34A H -0.152176 0.713368 0.387908 0.135 Uiso 1 1 calc R U . . .
H34B H -0.012861 0.715878 0.36203 0.135 Uiso 1 1 calc R U . . .
H34C H -0.102102 0.668727 0.364486 0.135 Uiso 1 1 calc R U . . .
C11 C 0.3165(13) 0.5821(7) 0.9180(4) 0.099(5) Uani 1 1 d . U . . .
H11A H 0.422638 0.588546 0.920847 0.149 Uiso 1 1 calc R U . . .
H11B H 0.268971 0.599592 0.93843 0.149 Uiso 1 1 calc R U . . .
H11C H 0.300558 0.549122 0.922038 0.149 Uiso 1 1 calc R U . . .
C19 C -0.3747(16) 0.3511(5) 0.7863(5) 0.091(5) Uani 1 1 d . . . . .
H19A H -0.460783 0.333156 0.792559 0.136 Uiso 1 1 calc R U . . .
H19B H -0.311786 0.357454 0.811561 0.136 Uiso 1 1 calc R U . . .
H19C H -0.407743 0.380118 0.773368 0.136 Uiso 1 1 calc R U . . .
C74 C 0.3408(15) 0.3570(6) 0.1368(5) 0.096(5) Uani 1 1 d . . . . .
H74A H 0.242202 0.343125 0.134444 0.144 Uiso 1 1 calc R U . . .
H74B H 0.381553 0.357062 0.165514 0.144 Uiso 1 1 calc R U . . .
H74C H 0.333968 0.388651 0.126652 0.144 Uiso 1 1 calc R U . . .
Co5A Co 0.5688(2) 0.59992(8) 0.09550(6) 0.0338(7) Uani 0.639(6) 1 d . . P B 2
C68 C 0.2646(19) 0.5540(8) 0.0343(7) 0.126(7) Uani 1 1 d . U . . .
H68A H 0.156638 0.551964 0.030832 0.19 Uiso 1 1 calc R U . . .
H68B H 0.294204 0.58488 0.043834 0.19 Uiso 1 1 calc R U . . .
H68C H 0.303367 0.548045 0.008116 0.19 Uiso 1 1 calc R U . . .
C70 C 0.2678(19) 0.4546(7) 0.0529(7) 0.131(7) Uani 1 1 d . U . . .
H70A H 0.159641 0.454716 0.050093 0.196 Uiso 1 1 calc R U . . .
H70B H 0.303111 0.447968 0.026406 0.196 Uiso 1 1 calc R U . . .
H70C H 0.304029 0.43091 0.072585 0.196 Uiso 1 1 calc R U . . .
Co6A Co 0.5716(7) 0.4134(2) 0.1077(2) 0.018(2) Uani 0.146(4) 1 d . U P A 2
C63 C 0.265(2) 0.6954(9) 0.0361(6) 0.146(6) Uani 1 1 d . U . . .
H63A H 0.181066 0.714114 0.042627 0.219 Uiso 1 1 calc R U . . .
H63B H 0.309163 0.709231 0.013052 0.219 Uiso 1 1 calc R U . . .
H63C H 0.231023 0.66425 0.028772 0.219 Uiso 1 1 calc R U . . .
C64 C 0.449(3) 0.7491(8) 0.0973(9) 0.179(7) Uani 1 1 d . U . . .
H64A H 0.358249 0.765672 0.101336 0.269 Uiso 1 1 calc R U . . .
H64B H 0.513598 0.748325 0.122982 0.269 Uiso 1 1 calc R U . . .
H64C H 0.50021 0.764734 0.076418 0.269 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
0 -1 0 0.1054
0 1 0 0.0702
-1 -1 1 0.1082
-1 -1 0 0.1045
1 1 1 0.1516
-1 -1 -1 0.119
1 0 0 0.1447
1 0 1 0.1397
-1 0 -1 0.1279
0 0 -1 0.0967
0 0 1 0.0744
1 -1 1 0.1201
1 -1 0 0.1286
-1 1 0 0.1219
-1 1 1 0.1208
1 -1 -1 0.1483
0 1 -1 0.1061
0 -1 1 0.1043
4 -14 -7 0.1149
-4 -14 6 0.0738
1 1 -1 0.1775
0 -1 -1 0.1168
3 -12 -14 0.1149
-3 -15 -6 0.1016
0 -5 -21 0.0875
0 5 20 0.0662
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
N8 Co4 N9 135.3(3) . . ?
N8 Co4 C01J 156.1(3) . . ?
C01J Co4 N9 68.3(2) . . ?
N4 Co2 N5 136.3(2) . . ?
N4 Co2 C01F 156.6(3) . . ?
C01F Co2 N5 66.8(2) . . ?
C017 Co3 N7 66.1(2) . . ?
N6 Co3 N7 137.1(3) . . ?
N6 Co3 C017 156.7(3) . . ?
C019 Co1 N2 68.3(3) . . ?
N1 Co1 C019 156.5(3) . . ?
N1 Co1 N2 135.1(3) . . ?
C01Y Co6 N14 67.1(3) . . ?
N13 Co6 N14 135.3(4) . . ?
N13 Co6 C01Y 157.3(4) . . ?
N7 Si14 C41 108.3(3) . . ?
N7 Si14 C42 108.7(3) . . ?
N7 Si14 C43 114.1(3) . . ?
C42 Si14 C41 111.4(4) . . ?
C43 Si14 C41 107.9(4) . . ?
C43 Si14 C42 106.5(4) . . ?
N5 Si9 C26 113.1(3) . . ?
N5 Si9 C27 107.9(3) . . ?
N5 Si9 C25 108.9(3) . . ?
C27 Si9 C26 109.3(4) . . ?
C27 Si9 C25 111.2(4) . . ?
C25 Si9 C26 106.4(4) . . ?
N5 Si10 C30 113.6(4) . . ?
N5 Si10 C28 108.6(3) . . ?
N5 Si10 C29 109.1(4) . . ?
C30 Si10 C28 104.0(5) . . ?
C29 Si10 C30 108.9(6) . . ?
C29 Si10 C28 112.7(5) . . ?
N12 Si24 C73 109.1(3) . . ?
N12 Si24 C71 110.3(4) . . ?
N12 Si24 C72 114.3(5) . . ?
C71 Si24 C73 109.7(5) . . ?
C71 Si24 C72 104.2(6) . . ?
C72 Si24 C73 109.1(5) . . ?
N7 Si13 C40 108.6(3) . . ?
N7 Si13 C37 108.4(3) . . ?
N7 Si13 C39 113.0(4) . . ?
C40 Si13 C37 112.4(5) . . ?
C40 Si13 C39 108.1(5) . . ?
C37 Si13 C39 106.4(5) . . ?
N9 Si17 C50 107.7(4) . . ?
N9 Si17 C51 114.6(4) . . ?
N9 Si17 C52 108.0(4) . . ?
C50 Si17 C51 107.3(5) . . ?
C50 Si17 C52 112.2(5) . . ?
C52 Si17 C51 107.0(5) . . ?
N9 Si18 C55 108.1(4) . . ?
N9 Si18 C54 107.1(5) . . ?
N9 Si18 C53 113.0(4) . . ?
C55 Si18 C54 110.9(5) . . ?
C53 Si18 C55 109.3(6) . . ?
C53 Si18 C54 108.4(7) . . ?
N4 Si8 C24 109.6(4) . . ?
N4 Si8 C23 112.3(4) . . ?
N4 Si8 C22 114.1(5) . . ?
C24 Si8 C23 108.9(5) . . ?
C22 Si8 C24 106.1(6) . . ?
C22 Si8 C23 105.6(5) . . ?
N10 Si19 C58 110.5(4) . . ?
N10 Si19 C57 113.0(5) . . ?
N10 Si19 C56 110.5(5) . . ?
C58 Si19 C56 107.6(6) . . ?
C57 Si19 C58 108.3(6) . . ?
C57 Si19 C56 106.7(8) . . ?
N12 Si23 C69 110.0(5) . . ?
N12 Si23 C68 109.4(7) . . ?
N12 Si23 C70 113.4(7) . . ?
C69 Si23 C70 105.3(9) . . ?
C68 Si23 C69 111.2(9) . . ?
C68 Si23 C70 107.3(11) . . ?
N3 Si6 C18 108.6(4) . . ?
N3 Si6 C16 109.6(4) . . ?
N3 Si6 C17 112.4(5) . . ?
C18 Si6 C16 107.5(5) . . ?
C18 Si6 C17 108.9(6) . . ?
C17 Si6 C16 109.7(5) . . ?
N15 Si30 C89 111.1(5) . . ?
N15 Si30 C91 108.5(4) . . ?
N15 Si30 C90 110.1(5) . . ?
C89 Si30 C90 108.2(6) . . ?
C91 Si30 C89 107.9(5) . . ?
C91 Si30 C90 110.9(5) . . ?
N2 Si3 C8 107.8(4) . . ?
N2 Si3 C7 108.1(4) . . ?
N2 Si3 C9 113.0(4) . . ?
C8 Si3 C7 112.3(5) . . ?
C8 Si3 C9 110.5(6) . . ?
C7 Si3 C9 105.3(6) . . ?
N6 Si12 C36 109.6(4) . . ?
N6 Si12 C35 112.3(5) . . ?
N6 Si12 C34 114.2(6) . . ?
C35 Si12 C36 107.0(7) . . ?
C35 Si12 C34 107.6(7) . . ?
C34 Si12 C36 105.7(6) . . ?
N10 Si20 C61 110.8(4) . . ?
N10 Si20 C60 107.7(4) . . ?
N10 Si20 C59 114.5(5) . . ?
C61 Si20 C60 108.9(5) . . ?
C61 Si20 C59 105.8(5) . . ?
C59 Si20 C60 108.9(5) . . ?
N14 Si27 C80 108.6(4) . . ?
N14 Si27 C81 111.7(5) . . ?
N14 Si27 C82 107.7(5) . . ?
C81 Si27 C80 107.4(6) . . ?
C82 Si27 C80 111.6(6) . . ?
C82 Si27 C81 109.9(6) . . ?
N8 Si15 C44 110.5(5) . . ?
N8 Si15 C46 112.4(5) . . ?
N8 Si15 C45 112.4(5) . . ?
C44 Si15 C45 106.0(7) . . ?
C46 Si15 C44 105.5(6) . . ?
C46 Si15 C45 109.7(6) . . ?
N3 Si5 C13 109.9(4) . . ?
N3 Si5 C15 109.9(5) . . ?
N3 Si5 C14 111.1(5) . . ?
C13 Si5 C14 108.0(7) . . ?
C15 Si5 C13 108.9(8) . . ?
C15 Si5 C14 108.9(7) . . ?
N14 Si28 C85 108.0(4) . . ?
N14 Si28 C83 112.9(4) . . ?
N14 Si28 C84 108.9(4) . . ?
C85 Si28 C83 107.4(5) . . ?
C85 Si28 C84 112.4(6) . . ?
C84 Si28 C83 107.4(5) . . ?
N2 Si4 C12 108.9(4) . . ?
N2 Si4 C10 108.3(5) . . ?
N2 Si4 C11 113.2(5) . . ?
C12 Si4 C10 109.4(5) . . ?
C12 Si4 C11 107.9(7) . . ?
C11 Si4 C10 109.0(8) . . ?
N8 Si16 C49 110.4(4) . . ?
N8 Si16 C47 113.8(5) . . ?
N8 Si16 C48 113.1(5) . . ?
C49 Si16 C47 106.3(6) . . ?
C49 Si16 C48 106.5(6) . . ?
C47 Si16 C48 106.3(7) . . ?
N1 Si1 C3 111.3(5) . . ?
N1 Si1 C1 113.7(5) . . ?
N1 Si1 C2 111.4(5) . . ?
C3 Si1 C1 105.4(6) . . ?
C3 Si1 C2 106.8(6) . . ?
C2 Si1 C1 107.8(6) . . ?
N4 Si7 C21 112.5(6) . . ?
N4 Si7 C20 113.7(5) . . ?
N4 Si7 C19 109.4(5) . . ?
C20 Si7 C21 107.6(8) . . ?
C19 Si7 C21 107.1(8) . . ?
C19 Si7 C20 106.1(8) . . ?
N15 Si29 C87 108.7(5) . . ?
N15 Si29 C86 109.6(4) . . ?
N15 Si29 C88 111.7(4) . . ?
C87 Si29 C86 111.0(6) . . ?
C88 Si29 C87 110.0(7) . . ?
C88 Si29 C86 105.9(6) . . ?
N1 Si2 C5 112.1(4) . . ?
N1 Si2 C6 112.3(5) . . ?
N1 Si2 C4 112.5(6) . . ?
C5 Si2 C6 105.6(6) . . ?
C5 Si2 C4 105.2(6) . . ?
C6 Si2 C4 108.7(7) . . ?
N6 Si11 C33 113.5(5) . . ?
N6 Si11 C31 108.3(4) . . ?
N6 Si11 C32 114.3(5) . . ?
C33 Si11 C31 105.6(6) . . ?
C33 Si11 C32 105.2(6) . . ?
C32 Si11 C31 109.6(6) . . ?
N11 Si22 C67 112.5(8) . . ?
N11 Si22 C65 113.8(7) . . ?
N11 Si22 C66 108.9(5) . . ?
C67 Si22 C65 105.7(7) . . ?
C67 Si22 C66 109.9(7) . . ?
C66 Si22 C65 105.7(7) . . ?
N13 Si26 C79 110.2(5) . . ?
N13 Si26 C78 113.0(6) . . ?
N13 Si26 C77 111.4(5) . . ?
C79 Si26 C77 107.7(7) . . ?
C78 Si26 C79 108.0(7) . . ?
C78 Si26 C77 106.2(7) . . ?
N13 Si25 C76 114.5(6) . . ?
N13 Si25 C75 114.2(6) . . ?
N13 Si25 C74 109.5(6) . . ?
N13 Si25 Co6A 45.9(3) . . ?
C76 Si25 C74 107.2(7) . . ?
C76 Si25 Co6A 100.7(5) . . ?
C75 Si25 C76 109.0(8) . . ?
C75 Si25 C74 101.5(8) . . ?
C75 Si25 Co6A 149.9(6) . . ?
C74 Si25 Co6A 73.1(5) . . ?
N11 Si21 C62 113.2(8) . . ?
N11 Si21 C63 113.7(9) . . ?
N11 Si21 C64 113.0(9) . . ?
C63 Si21 C62 104.4(10) . . ?
C64 Si21 C62 103.2(13) . . ?
C64 Si21 C63 108.4(13) . . ?
C01A Co5 N11 147.5(5) . . ?
Si9 N5 Co2 112.6(3) . . ?
Si9 N5 Si10 121.4(3) . . ?
Si10 N5 Co2 106.4(3) . . ?
C01G N5 Co2 82.5(3) . . ?
C01G N5 Si9 114.6(4) . . ?
C01G N5 Si10 112.4(4) . . ?
Si14 N7 Co3 112.3(2) . . ?
Si13 N7 Co3 106.2(2) . . ?
Si13 N7 Si14 121.4(3) . . ?
C01B N7 Co3 83.1(3) . . ?
C01B N7 Si14 115.0(4) . . ?
C01B N7 Si13 111.9(4) . . ?
Si17 N9 Co4 112.4(3) . . ?
Si17 N9 Si18 120.8(3) . . ?
Si18 N9 Co4 109.9(3) . . ?
C01H N9 Co4 82.5(3) . . ?
C01H N9 Si17 112.8(4) . . ?
C01H N9 Si18 112.0(4) . . ?
Si19 N10 Si20 123.4(4) . . ?
C01R N10 Si19 118.3(5) . . ?
C01R N10 Si20 118.3(5) . . ?
Si5 N3 Si6 124.9(4) . . ?
C01L N3 Si6 118.1(5) . . ?
C01L N3 Si5 116.7(5) . . ?
C01B C017 Co3 100.2(4) . . ?
C01B C017 C01R 117.2(6) . . ?
C01R C017 Co3 142.6(6) . . ?
C01A C018 N12 111.5(7) . . ?
C01A C018 C01Y 124.2(6) . . ?
C01Y C018 N12 124.2(7) . . ?
C01G C019 Co1 150.5(5) . . ?
C01G C019 C01V 113.6(6) . . ?
C01V C019 Co1 95.8(5) . . ?
C018 C01A Co5 136.3(6) . . ?
C018 C01A C01N 117.1(6) . . ?
C018 C01A Co5A 106.6(5) . . ?
C01N C01A Co5 106.5(6) . . ?
C01N C01A Co5A 136.3(6) . . ?
C017 C01B N7 110.6(6) . . ?
C017 C01B C01J 125.2(6) . . ?
C01J C01B N7 124.2(6) . . ?
Si27 N14 Co6 112.4(4) . . ?
Si27 N14 Si28 121.5(4) . . ?
Si28 N14 Co6 109.7(3) . . ?
C01W N14 Co6 79.1(4) . . ?
C01W N14 Si27 115.8(5) . . ?
C01W N14 Si28 110.5(5) . . ?
Si3 N2 Co1 110.6(3) . . ?
Si4 N2 Co1 110.1(3) . . ?
Si4 N2 Si3 120.9(3) . . ?
C01V N2 Co1 82.8(4) . . ?
C01V N2 Si3 113.6(5) . . ?
C01V N2 Si4 112.4(5) . . ?
Si8 N4 Co2 119.8(4) . . ?
Si8 N4 Si7 125.3(4) . . ?
Si7 N4 Co2 114.8(4) . . ?
C01G C01F Co2 99.3(4) . . ?
C01L C01F Co2 143.9(5) . . ?
C01L C01F C01G 116.8(6) . . ?
C019 C01G N5 122.9(6) . . ?
C019 C01G C01F 125.9(6) . . ?
C01F C01G N5 111.1(5) . . ?
C01J C01H N9 113.1(6) . . ?
C01T C01H N9 122.8(6) . . ?
C01T C01H C01J 124.1(6) . . ?
Si15 N8 Co4 118.1(4) . . ?
Si15 N8 Si16 122.5(4) . . ?
Si16 N8 Co4 119.1(4) . . ?
C01B C01J Co4 150.2(5) . . ?
C01B C01J C01H 113.6(6) . . ?
C01H C01J Co4 96.1(5) . . ?
Si24 N12 Si23 123.1(4) . . ?
C018 N12 Si24 117.4(5) . . ?
C018 N12 Si23 113.3(5) . . ?
C01F C01L N3 120.9(7) . . ?
C01F C01L C01U 119.6(6) . . ?
C01U C01L N3 119.6(6) . . ?
Si30 N15 Si29 124.2(4) . . ?
C01N N15 Si30 117.4(5) . . ?
C01N N15 Si29 115.6(5) . . ?
C01A C01N N15 118.7(7) . . ?
C01Q C01N C01A 121.7(7) . . ?
C01Q C01N N15 119.6(7) . . ?
Si1 N1 Co1 119.2(4) . . ?
Si1 N1 Si2 122.1(5) . . ?
Si2 N1 Co1 118.3(4) . . ?
Si12 N6 Co3 117.7(4) . . ?
Si12 N6 Si11 122.8(4) . . ?
Si11 N6 Co3 119.5(4) . . ?
C01N C01Q H01Q 120.7 . . ?
C01W C01Q C01N 118.6(6) . . ?
C01W C01Q H01Q 120.7 . . ?
C017 C01R N10 120.4(7) . . ?
C01T C01R N10 119.5(6) . . ?
C01T C01R C017 120.1(6) . . ?
Si9 C26 H26A 109.5 . . ?
Si9 C26 H26B 109.5 . . ?
Si9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C01H C01T C01R 119.6(6) . . ?
C01H C01T H01T 120.2 . . ?
C01R C01T H01T 120.2 . . ?
C01L C01U H01U 120.2 . . ?
C01V C01U C01L 119.6(6) . . ?
C01V C01U H01U 120.2 . . ?
C019 C01V N2 113.0(6) . . ?
C01U C01V C019 124.4(7) . . ?
C01U C01V N2 122.5(6) . . ?
C01Q C01W N14 121.5(6) . . ?
C01Q C01W C01Y 123.3(7) . . ?
C01Y C01W N14 115.2(7) . . ?
Si9 C27 H27A 109.5 . . ?
Si9 C27 H27B 109.5 . . ?
Si9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C018 C01Y Co6 146.4(6) . . ?
C018 C01Y C01W 115.0(7) . . ?
C018 C01Y Co6A 114.3(6) . . ?
C01W C01Y Co6 98.6(5) . . ?
C01W C01Y Co6A 130.1(6) . . ?
Si8 C24 H24A 109.5 . . ?
Si8 C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si24 C73 H73A 109.5 . . ?
Si24 C73 H73B 109.5 . . ?
Si24 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si18 C55 H55A 109.5 . . ?
Si18 C55 H55B 109.5 . . ?
Si18 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si13 C40 H40A 109.5 . . ?
Si13 C40 H40B 109.5 . . ?
Si13 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si26 N13 Co6 123.5(5) . . ?
Si26 N13 Si25 123.9(5) . . ?
Si26 N13 Co6A 131.1(5) . . ?
Si25 N13 Co6 112.6(4) . . ?
Si25 N13 Co6A 96.2(4) . . ?
Si17 C50 H50A 109.5 . . ?
Si17 C50 H50B 109.5 . . ?
Si17 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si10 C30 H30A 109.5 . . ?
Si10 C30 H30B 109.5 . . ?
Si10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si14 C41 H41A 109.5 . . ?
Si14 C41 H41B 109.5 . . ?
Si14 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si9 C25 H25A 109.5 . . ?
Si9 C25 H25B 109.5 . . ?
Si9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si10 C28 H28A 109.5 . . ?
Si10 C28 H28B 109.5 . . ?
Si10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si27 C80 H80A 109.5 . . ?
Si27 C80 H80B 109.5 . . ?
Si27 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si17 C51 H51A 109.5 . . ?
Si17 C51 H51B 109.5 . . ?
Si17 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si12 C36 H36A 109.5 . . ?
Si12 C36 H36B 109.5 . . ?
Si12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si14 C42 H42A 109.5 . . ?
Si14 C42 H42B 109.5 . . ?
Si14 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si13 C37 H37A 109.5 . . ?
Si13 C37 H37B 109.5 . . ?
Si13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si20 C61 H61A 109.5 . . ?
Si20 C61 H61B 109.5 . . ?
Si20 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si20 C60 H60A 109.5 . . ?
Si20 C60 H60B 109.5 . . ?
Si20 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si22 N11 Co5 119.7(6) . . ?
Si22 N11 Co5A 116.2(6) . . ?
Si21 N11 Si22 125.6(6) . . ?
Si21 N11 Co5 110.2(6) . . ?
Si21 N11 Co5A 117.9(5) . . ?
Si28 C85 H85A 109.5 . . ?
Si28 C85 H85B 109.5 . . ?
Si28 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si16 C49 H49A 109.5 . . ?
Si16 C49 H49B 109.5 . . ?
Si16 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si26 C79 H79A 109.5 . . ?
Si26 C79 H79B 109.5 . . ?
Si26 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si19 C58 H58A 109.5 . . ?
Si19 C58 H58B 109.5 . . ?
Si19 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si29 C87 H87A 109.5 . . ?
Si29 C87 H87B 109.5 . . ?
Si29 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si13 C39 H39A 109.5 . . ?
Si13 C39 H39B 109.5 . . ?
Si13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si10 C29 H29A 109.5 . . ?
Si10 C29 H29B 109.5 . . ?
Si10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si30 C89 H89A 109.5 . . ?
Si30 C89 H89B 109.5 . . ?
Si30 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si30 C91 H91A 109.5 . . ?
Si30 C91 H91B 109.5 . . ?
Si30 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si17 C52 H52A 109.5 . . ?
Si17 C52 H52B 109.5 . . ?
Si17 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si11 C33 H33A 109.5 . . ?
Si11 C33 H33B 109.5 . . ?
Si11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si14 C43 H43A 109.5 . . ?
Si14 C43 H43B 109.5 . . ?
Si14 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si12 C35 H35A 109.5 . . ?
Si12 C35 H35B 109.5 . . ?
Si12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
Si30 C90 H90A 109.5 . . ?
Si30 C90 H90B 109.5 . . ?
Si30 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si20 C59 H59A 109.5 . . ?
Si20 C59 H59B 109.5 . . ?
Si20 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si15 C44 H44A 109.5 . . ?
Si15 C44 H44B 109.5 . . ?
Si15 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si15 C46 H46A 109.5 . . ?
Si15 C46 H46B 109.5 . . ?
Si15 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si24 C71 H71A 109.5 . . ?
Si24 C71 H71B 109.5 . . ?
Si24 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si18 C54 H54A 109.5 . . ?
Si18 C54 H54B 109.5 . . ?
Si18 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si27 C81 H81A 109.5 . . ?
Si27 C81 H81B 109.5 . . ?
Si27 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si16 C47 H47A 109.5 . . ?
Si16 C47 H47B 109.5 . . ?
Si16 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si27 C82 H82A 109.5 . . ?
Si27 C82 H82B 109.5 . . ?
Si27 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si29 C86 H86A 109.5 . . ?
Si29 C86 H86B 109.5 . . ?
Si29 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si15 C45 H45A 109.5 . . ?
Si15 C45 H45B 109.5 . . ?
Si15 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si19 C57 H57A 109.5 . . ?
Si19 C57 H57B 109.5 . . ?
Si19 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si16 C48 H48A 109.5 . . ?
Si16 C48 H48B 109.5 . . ?
Si16 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si11 C31 H31A 109.5 . . ?
Si11 C31 H31B 109.5 . . ?
Si11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si28 C83 H83A 109.5 . . ?
Si28 C83 H83B 109.5 . . ?
Si28 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 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 . . ?
Si29 C88 H88A 109.5 . . ?
Si29 C88 H88B 109.5 . . ?
Si29 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si24 C72 H72A 109.5 . . ?
Si24 C72 H72B 109.5 . . ?
Si24 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si25 C76 H76A 109.5 . . ?
Si25 C76 H76B 109.5 . . ?
Si25 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si11 C32 H32A 109.5 . . ?
Si11 C32 H32B 109.5 . . ?
Si11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si18 C53 H53A 109.5 . . ?
Si18 C53 H53B 109.5 . . ?
Si18 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si25 C75 H75A 109.5 . . ?
Si25 C75 H75B 109.5 . . ?
Si25 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si22 C67 H67A 109.5 . . ?
Si22 C67 H67B 109.5 . . ?
Si22 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si19 C56 H56A 109.5 . . ?
Si19 C56 H56B 109.5 . . ?
Si19 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si22 C65 H65A 109.5 . . ?
Si22 C65 H65B 109.5 . . ?
Si22 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si28 C84 H84A 109.5 . . ?
Si28 C84 H84B 109.5 . . ?
Si28 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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 . . ?
Si22 C66 H66A 109.5 . . ?
Si22 C66 H66B 109.5 . . ?
Si22 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si23 C69 H69A 109.5 . . ?
Si23 C69 H69B 109.5 . . ?
Si23 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si26 C78 H78A 109.5 . . ?
Si26 C78 H78B 109.5 . . ?
Si26 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si21 C62 H62A 109.5 . . ?
Si21 C62 H62B 109.5 . . ?
Si21 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si26 C77 H77A 109.5 . . ?
Si26 C77 H77B 109.5 . . ?
Si26 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si12 C34 H34A 109.5 . . ?
Si12 C34 H34B 109.5 . . ?
Si12 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si25 C74 H74A 109.5 . . ?
Si25 C74 H74B 109.5 . . ?
Si25 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N11 Co5A C01A 153.5(5) . . ?
Si23 C68 H68A 109.5 . . ?
Si23 C68 H68B 109.5 . . ?
Si23 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si23 C70 H70A 109.5 . . ?
Si23 C70 H70B 109.5 . . ?
Si23 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C01Y Co6A Si25 148.7(4) . . ?
C01Y Co6A N13 133.7(5) . . ?
N13 Co6A Si25 37.9(3) . . ?
Si21 C63 H63A 109.5 . . ?
Si21 C63 H63B 109.5 . . ?
Si21 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si21 C64 H64A 109.5 . . ?
Si21 C64 H64B 109.5 . . ?
Si21 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co4 N9 2.286(6) . ?
Co4 N8 1.893(7) . ?
Co4 C01J 1.988(7) . ?
Co2 N5 2.340(6) . ?
Co2 N4 1.906(6) . ?
Co2 C01F 1.976(7) . ?
Co3 N7 2.338(5) . ?
Co3 C017 1.977(7) . ?
Co3 N6 1.894(7) . ?
Co1 C019 2.015(7) . ?
Co1 N2 2.281(6) . ?
Co1 N1 1.903(8) . ?
Co6 N14 2.396(8) . ?
Co6 C01Y 1.939(8) . ?
Co6 N13 1.873(8) . ?
Si14 N7 1.787(5) . ?
Si14 C41 1.867(8) . ?
Si14 C42 1.860(9) . ?
Si14 C43 1.860(8) . ?
Si9 N5 1.778(5) . ?
Si9 C26 1.873(9) . ?
Si9 C27 1.866(7) . ?
Si9 C25 1.867(8) . ?
Si10 N5 1.784(6) . ?
Si10 C30 1.858(10) . ?
Si10 C28 1.878(9) . ?
Si10 C29 1.857(8) . ?
Si24 N12 1.750(7) . ?
Si24 C73 1.864(8) . ?
Si24 C71 1.850(10) . ?
Si24 C72 1.855(11) . ?
Si13 N7 1.781(5) . ?
Si13 C40 1.845(9) . ?
Si13 C37 1.847(8) . ?
Si13 C39 1.888(9) . ?
Si17 N9 1.794(6) . ?
Si17 C50 1.837(9) . ?
Si17 C51 1.876(9) . ?
Si17 C52 1.865(11) . ?
Si18 N9 1.802(6) . ?
Si18 C55 1.846(10) . ?
Si18 C54 1.857(12) . ?
Si18 C53 1.833(11) . ?
Si8 N4 1.719(7) . ?
Si8 C24 1.883(10) . ?
Si8 C23 1.898(10) . ?
Si8 C22 1.877(10) . ?
Si19 N10 1.720(6) . ?
Si19 C58 1.861(10) . ?
Si19 C57 1.849(13) . ?
Si19 C56 1.895(12) . ?
Si23 N12 1.766(7) . ?
Si23 C69 1.825(13) . ?
Si23 C68 1.806(19) . ?
Si23 C70 1.86(2) . ?
Si6 N3 1.762(7) . ?
Si6 C18 1.855(9) . ?
Si6 C16 1.866(10) . ?
Si6 C17 1.857(12) . ?
Si30 N15 1.736(7) . ?
Si30 C89 1.871(10) . ?
Si30 C91 1.863(10) . ?
Si30 C90 1.879(12) . ?
Si3 N2 1.789(6) . ?
Si3 C8 1.868(12) . ?
Si3 C7 1.878(10) . ?
Si3 C9 1.888(11) . ?
Si12 N6 1.706(7) . ?
Si12 C36 1.898(10) . ?
Si12 C35 1.885(12) . ?
Si12 C34 1.885(13) . ?
Si20 N10 1.764(7) . ?
Si20 C61 1.852(10) . ?
Si20 C60 1.861(9) . ?
Si20 C59 1.859(11) . ?
Si27 N14 1.773(8) . ?
Si27 C80 1.875(9) . ?
Si27 C81 1.873(11) . ?
Si27 C82 1.857(11) . ?
Si15 N8 1.729(8) . ?
Si15 C44 1.880(12) . ?
Si15 C46 1.877(12) . ?
Si15 C45 1.887(12) . ?
Si5 N3 1.734(6) . ?
Si5 C13 1.872(11) . ?
Si5 C15 1.843(13) . ?
Si5 C14 1.872(13) . ?
Si28 N14 1.797(7) . ?
Si28 C85 1.826(11) . ?
Si28 C83 1.899(11) . ?
Si28 C84 1.841(11) . ?
Si4 N2 1.789(6) . ?
Si4 C12 1.835(9) . ?
Si4 C10 1.885(14) . ?
Si4 C11 1.873(12) . ?
Si16 N8 1.737(7) . ?
Si16 C49 1.851(12) . ?
Si16 C47 1.880(11) . ?
Si16 C48 1.882(13) . ?
Si1 N1 1.725(9) . ?
Si1 C3 1.855(12) . ?
Si1 C1 1.907(11) . ?
Si1 C2 1.883(12) . ?
Si7 N4 1.720(7) . ?
Si7 C21 1.879(13) . ?
Si7 C20 1.878(14) . ?
Si7 C19 1.850(13) . ?
Si29 N15 1.760(7) . ?
Si29 C87 1.880(11) . ?
Si29 C86 1.881(10) . ?
Si29 C88 1.875(14) . ?
Si2 N1 1.729(8) . ?
Si2 C5 1.882(11) . ?
Si2 C6 1.887(13) . ?
Si2 C4 1.896(12) . ?
Si11 N6 1.743(7) . ?
Si11 C33 1.877(11) . ?
Si11 C31 1.902(12) . ?
Si11 C32 1.897(10) . ?
Si22 N11 1.708(9) . ?
Si22 C67 1.847(16) . ?
Si22 C65 1.900(15) . ?
Si22 C66 1.863(15) . ?
Si26 N13 1.725(8) . ?
Si26 C79 1.832(11) . ?
Si26 C78 1.826(13) . ?
Si26 C77 1.920(13) . ?
Si25 N13 1.740(9) . ?
Si25 C76 1.896(14) . ?
Si25 C75 1.850(15) . ?
Si25 C74 1.905(13) . ?
Si25 Co6A 2.818(7) . ?
Si21 N11 1.679(11) . ?
Si21 C62 1.874(16) . ?
Si21 C63 1.87(2) . ?
Si21 C64 1.75(2) . ?
Co5 C01A 1.923(8) . ?
Co5 N11 2.005(10) . ?
N5 C01G 1.495(7) . ?
N7 C01B 1.485(7) . ?
N9 C01H 1.483(9) . ?
N10 C01R 1.460(9) . ?
N3 C01L 1.441(9) . ?
C017 C01B 1.399(10) . ?
C017 C01R 1.411(9) . ?
C018 C01A 1.386(11) . ?
C018 N12 1.488(9) . ?
C018 C01Y 1.409(10) . ?
C019 C01G 1.389(9) . ?
C019 C01V 1.404(9) . ?
C01A C01N 1.397(10) . ?
C01A Co5A 1.944(7) . ?
C01B C01J 1.400(9) . ?
N14 C01W 1.465(10) . ?
N2 C01V 1.501(9) . ?
C01F C01G 1.410(9) . ?
C01F C01L 1.399(9) . ?
C01H C01J 1.409(9) . ?
C01H C01T 1.380(10) . ?
C01L C01U 1.419(11) . ?
N15 C01N 1.484(10) . ?
C01N C01Q 1.395(10) . ?
C01Q H01Q 0.95 . ?
C01Q C01W 1.375(11) . ?
C01R C01T 1.387(11) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C01T H01T 0.95 . ?
C01U H01U 0.95 . ?
C01U C01V 1.364(11) . ?
C01W C01Y 1.410(11) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C01Y Co6A 2.027(10) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N13 Co6A 2.037(10) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
N11 Co5A 1.930(10) . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C87 H87A 0.98 . ?
C87 H87B 0.98 . ?
C87 H87C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C90 H90A 0.98 . ?
C90 H90B 0.98 . ?
C90 H90C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
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
Co4 N9 C01H C01J 0.4(5) . . . . ?
Co4 N9 C01H C01T -178.0(6) . . . . ?
Co2 N5 C01G C019 177.2(6) . . . . ?
Co2 N5 C01G C01F -4.1(5) . . . . ?
Co2 C01F C01G N5 4.9(6) . . . . ?
Co2 C01F C01G C019 -176.5(6) . . . . ?
Co2 C01F C01L N3 -2.8(12) . . . . ?
Co2 C01F C01L C01U 176.4(6) . . . . ?
Co3 N7 C01B C017 2.4(5) . . . . ?
Co3 N7 C01B C01J -177.7(6) . . . . ?
Co3 C017 C01B N7 -2.8(6) . . . . ?
Co3 C017 C01B C01J 177.3(5) . . . . ?
Co3 C017 C01R N10 1.4(12) . . . . ?
Co3 C017 C01R C01T -178.8(6) . . . . ?
Co1 C019 C01G N5 -7.1(14) . . . . ?
Co1 C019 C01G C01F 174.4(8) . . . . ?
Co1 C019 C01V N2 -0.9(6) . . . . ?
Co1 C019 C01V C01U -178.3(6) . . . . ?
Co1 N2 C01V C019 0.8(5) . . . . ?
Co1 N2 C01V C01U 178.2(6) . . . . ?
Co6 N14 C01W C01Q -177.7(6) . . . . ?
Co6 N14 C01W C01Y 0.8(6) . . . . ?
Si14 N7 C01B C017 113.8(5) . . . . ?
Si14 N7 C01B C01J -66.3(7) . . . . ?
Si9 N5 C01G C019 65.8(7) . . . . ?
Si9 N5 C01G C01F -115.5(5) . . . . ?
Si10 N5 C01G C019 -78.1(7) . . . . ?
Si10 N5 C01G C01F 100.6(5) . . . . ?
Si13 N7 C01B C017 -102.3(5) . . . . ?
Si13 N7 C01B C01J 77.5(7) . . . . ?
Si17 N9 C01H C01J -110.9(5) . . . . ?
Si17 N9 C01H C01T 70.8(7) . . . . ?
Si18 N9 C01H C01J 108.8(5) . . . . ?
Si18 N9 C01H C01T -69.5(7) . . . . ?
Si19 N10 C01R C017 104.2(7) . . . . ?
Si19 N10 C01R C01T -75.6(8) . . . . ?
Si6 N3 C01L C01F 75.0(8) . . . . ?
Si6 N3 C01L C01U -104.2(7) . . . . ?
Si30 N15 C01N C01A -88.0(8) . . . . ?
Si30 N15 C01N C01Q 91.2(8) . . . . ?
Si3 N2 C01V C019 110.2(6) . . . . ?
Si3 N2 C01V C01U -72.4(8) . . . . ?
Si20 N10 C01R C017 -73.8(8) . . . . ?
Si20 N10 C01R C01T 106.4(7) . . . . ?
Si27 N14 C01W C01Q 72.6(8) . . . . ?
Si27 N14 C01W C01Y -108.9(6) . . . . ?
Si5 N3 C01L C01F -110.3(7) . . . . ?
Si5 N3 C01L C01U 70.5(8) . . . . ?
Si28 N14 C01W C01Q -70.5(8) . . . . ?
Si28 N14 C01W C01Y 107.9(6) . . . . ?
Si4 N2 C01V C019 -108.1(6) . . . . ?
Si4 N2 C01V C01U 69.4(8) . . . . ?
Si29 N15 C01N C01A 110.2(7) . . . . ?
Si29 N15 C01N C01Q -70.7(8) . . . . ?
Co5 C01A C01N N15 2.6(7) . . . . ?
Co5 C01A C01N C01Q -176.5(5) . . . . ?
N7 Co3 N6 Si12 100.9(5) . . . . ?
N7 Co3 N6 Si11 -78.4(6) . . . . ?
N7 C01B C01J Co4 6.0(13) . . . . ?
N7 C01B C01J C01H -177.6(5) . . . . ?
N9 Co4 N8 Si15 96.4(5) . . . . ?
N9 Co4 N8 Si16 -90.0(5) . . . . ?
N9 C01H C01J Co4 -0.4(6) . . . . ?
N9 C01H C01J C01B -178.6(5) . . . . ?
N9 C01H C01T C01R 177.4(6) . . . . ?
N10 C01R C01T C01H 179.8(6) . . . . ?
N3 C01L C01U C01V 179.8(6) . . . . ?
C017 Co3 N6 Si12 -85.3(8) . . . . ?
C017 Co3 N6 Si11 95.4(8) . . . . ?
C017 C01B C01J Co4 -174.2(7) . . . . ?
C017 C01B C01J C01H 2.3(9) . . . . ?
C017 C01R C01T C01H 0.0(10) . . . . ?
C018 C01A C01N N15 179.2(6) . . . . ?
C018 C01A C01N C01Q 0.1(10) . . . . ?
C01A C018 N12 Si24 112.8(7) . . . . ?
C01A C018 N12 Si23 -94.1(7) . . . . ?
C01A C018 C01Y Co6 -173.2(7) . . . . ?
C01A C018 C01Y C01W 3.8(10) . . . . ?
C01A C018 C01Y Co6A 175.8(6) . . . . ?
C01A C01N C01Q C01W 2.6(10) . . . . ?
C01B C017 C01R N10 -178.0(6) . . . . ?
C01B C017 C01R C01T 1.8(9) . . . . ?
N14 Co6 N13 Si26 -78.8(7) . . . . ?
N14 Co6 N13 Si25 100.8(6) . . . . ?
N14 C01W C01Y Co6 -1.0(7) . . . . ?
N14 C01W C01Y C018 -179.3(6) . . . . ?
N14 C01W C01Y Co6A 10.3(10) . . . . ?
C01F C01L C01U C01V 0.6(10) . . . . ?
C01G C019 C01V N2 177.0(5) . . . . ?
C01G C019 C01V C01U -0.3(10) . . . . ?
C01G C01F C01L N3 178.7(6) . . . . ?
C01G C01F C01L C01U -2.1(9) . . . . ?
C01J Co4 N8 Si15 -93.4(8) . . . . ?
C01J Co4 N8 Si16 80.3(8) . . . . ?
C01J C01H C01T C01R -0.7(10) . . . . ?
N12 C018 C01A Co5 -6.8(10) . . . . ?
N12 C018 C01A C01N 178.0(6) . . . . ?
N12 C018 C01A Co5A -4.7(6) . . . . ?
N12 C018 C01Y Co6 5.3(13) . . . . ?
N12 C018 C01Y C01W -177.8(6) . . . . ?
N12 C018 C01Y Co6A -5.8(8) . . . . ?
C01L C01F C01G N5 -176.0(5) . . . . ?
C01L C01F C01G C019 2.6(10) . . . . ?
C01L C01U C01V C019 0.7(11) . . . . ?
C01L C01U C01V N2 -176.4(6) . . . . ?
N15 C01N C01Q C01W -176.5(6) . . . . ?
C01N C01Q C01W N14 176.1(6) . . . . ?
C01N C01Q C01W C01Y -2.2(10) . . . . ?
C01Q C01W C01Y Co6 177.5(6) . . . . ?
C01Q C01W C01Y C018 -0.8(10) . . . . ?
C01Q C01W C01Y Co6A -171.3(6) . . . . ?
C01R C017 C01B N7 176.8(5) . . . . ?
C01R C017 C01B C01J -3.1(10) . . . . ?
C26 Si9 N5 Co2 175.0(4) . . . . ?
C26 Si9 N5 Si10 47.2(5) . . . . ?
C26 Si9 N5 C01G -93.1(5) . . . . ?
C01T C01H C01J Co4 177.9(6) . . . . ?
C01T C01H C01J C01B -0.3(9) . . . . ?
C01V C019 C01G N5 177.1(6) . . . . ?
C01V C019 C01G C01F -1.4(10) . . . . ?
C27 Si9 N5 Co2 -64.0(4) . . . . ?
C27 Si9 N5 Si10 168.3(4) . . . . ?
C27 Si9 N5 C01G 28.0(5) . . . . ?
C01Y Co6 N13 Si26 92.2(11) . . . . ?
C01Y Co6 N13 Si25 -88.2(9) . . . . ?
C01Y C018 C01A Co5 171.8(6) . . . . ?
C01Y C018 C01A C01N -3.4(10) . . . . ?
C01Y C018 C01A Co5A 173.9(5) . . . . ?
C01Y C018 N12 Si24 -65.8(9) . . . . ?
C01Y C018 N12 Si23 87.3(8) . . . . ?
C24 Si8 N4 Co2 9.0(5) . . . . ?
C24 Si8 N4 Si7 -165.7(5) . . . . ?
C73 Si24 N12 Si23 -173.2(6) . . . . ?
C73 Si24 N12 C018 -22.9(9) . . . . ?
C55 Si18 N9 Co4 61.1(5) . . . . ?
C55 Si18 N9 Si17 -165.4(5) . . . . ?
C55 Si18 N9 C01H -28.7(6) . . . . ?
C40 Si13 N7 Co3 64.3(5) . . . . ?
C40 Si13 N7 Si14 -65.4(5) . . . . ?
C40 Si13 N7 C01B 153.3(6) . . . . ?
C50 Si17 N9 Co4 -51.9(5) . . . . ?
C50 Si17 N9 Si18 175.7(5) . . . . ?
C50 Si17 N9 C01H 39.3(6) . . . . ?
C30 Si10 N5 Co2 173.6(5) . . . . ?
C30 Si10 N5 Si9 -56.0(6) . . . . ?
C30 Si10 N5 C01G 85.1(6) . . . . ?
C41 Si14 N7 Co3 63.7(4) . . . . ?
C41 Si14 N7 Si13 -169.2(4) . . . . ?
C41 Si14 N7 C01B -29.0(5) . . . . ?
C25 Si9 N5 Co2 56.9(4) . . . . ?
C25 Si9 N5 Si10 -70.8(5) . . . . ?
C25 Si9 N5 C01G 148.8(5) . . . . ?
C28 Si10 N5 Co2 58.4(4) . . . . ?
C28 Si10 N5 Si9 -171.2(4) . . . . ?
C28 Si10 N5 C01G -30.1(6) . . . . ?
C18 Si6 N3 Si5 -159.9(6) . . . . ?
C18 Si6 N3 C01L 14.3(7) . . . . ?
C80 Si27 N14 Co6 -65.1(5) . . . . ?
C80 Si27 N14 Si28 162.1(6) . . . . ?
C80 Si27 N14 C01W 23.3(8) . . . . ?
C51 Si17 N9 Co4 -171.2(5) . . . . ?
C51 Si17 N9 Si18 56.3(6) . . . . ?
C51 Si17 N9 C01H -80.1(6) . . . . ?
C36 Si12 N6 Co3 -0.2(7) . . . . ?
C36 Si12 N6 Si11 179.1(6) . . . . ?
C42 Si14 N7 Co3 -57.4(4) . . . . ?
C42 Si14 N7 Si13 69.7(5) . . . . ?
C42 Si14 N7 C01B -150.2(5) . . . . ?
C37 Si13 N7 Co3 -58.1(4) . . . . ?
C37 Si13 N7 Si14 172.2(4) . . . . ?
C37 Si13 N7 C01B 31.0(6) . . . . ?
C61 Si20 N10 Si19 44.2(7) . . . . ?
C61 Si20 N10 C01R -137.9(7) . . . . ?
C60 Si20 N10 Si19 163.3(5) . . . . ?
C60 Si20 N10 C01R -18.8(7) . . . . ?
C85 Si28 N14 Co6 30.0(6) . . . . ?
C85 Si28 N14 Si27 163.9(5) . . . . ?
C85 Si28 N14 C01W -55.4(7) . . . . ?
C49 Si16 N8 Co4 -4.9(6) . . . . ?
C49 Si16 N8 Si15 168.5(5) . . . . ?
C3 Si1 N1 Co1 14.9(7) . . . . ?
C3 Si1 N1 Si2 -172.3(5) . . . . ?
C79 Si26 N13 Co6 -44.4(9) . . . . ?
C79 Si26 N13 Si25 136.1(7) . . . . ?
C79 Si26 N13 Co6A -3.2(10) . . . . ?
C58 Si19 N10 Si20 158.7(5) . . . . ?
C58 Si19 N10 C01R -19.3(8) . . . . ?
C87 Si29 N15 Si30 43.5(8) . . . . ?
C87 Si29 N15 C01N -156.0(7) . . . . ?
C12 Si4 N2 Co1 -57.2(5) . . . . ?
C12 Si4 N2 Si3 171.9(5) . . . . ?
C12 Si4 N2 C01V 33.2(6) . . . . ?
C39 Si13 N7 Co3 -175.7(4) . . . . ?
C39 Si13 N7 Si14 54.5(5) . . . . ?
C39 Si13 N7 C01B -86.7(6) . . . . ?
C8 Si3 N2 Co1 -65.2(5) . . . . ?
C8 Si3 N2 Si4 65.5(6) . . . . ?
C8 Si3 N2 C01V -156.3(6) . . . . ?
C29 Si10 N5 Co2 -64.7(5) . . . . ?
C29 Si10 N5 Si9 65.7(6) . . . . ?
C29 Si10 N5 C01G -153.2(6) . . . . ?
C89 Si30 N15 Si29 42.5(8) . . . . ?
C89 Si30 N15 C01N -117.7(7) . . . . ?
C91 Si30 N15 Si29 161.1(6) . . . . ?
C91 Si30 N15 C01N 0.9(8) . . . . ?
C13 Si5 N3 Si6 -157.9(7) . . . . ?
C13 Si5 N3 C01L 27.8(9) . . . . ?
C7 Si3 N2 Co1 56.3(5) . . . . ?
C7 Si3 N2 Si4 -173.0(5) . . . . ?
C7 Si3 N2 C01V -34.8(7) . . . . ?
C52 Si17 N9 Co4 69.5(4) . . . . ?
C52 Si17 N9 Si18 -62.9(5) . . . . ?
C52 Si17 N9 C01H 160.7(5) . . . . ?
C33 Si11 N6 Co3 -130.2(6) . . . . ?
C33 Si11 N6 Si12 50.5(8) . . . . ?
C43 Si14 N7 Co3 -176.1(3) . . . . ?
C43 Si14 N7 Si13 -49.0(5) . . . . ?
C43 Si14 N7 C01B 91.1(5) . . . . ?
C35 Si12 N6 Co3 118.6(7) . . . . ?
C35 Si12 N6 Si11 -62.1(8) . . . . ?
C16 Si6 N3 Si5 -42.7(7) . . . . ?
C16 Si6 N3 C01L 131.5(6) . . . . ?
C23 Si8 N4 Co2 -112.2(5) . . . . ?
C23 Si8 N4 Si7 73.1(6) . . . . ?
C1 Si1 N1 Co1 -103.9(6) . . . . ?
C1 Si1 N1 Si2 68.8(7) . . . . ?
C90 Si30 N15 Si29 -77.4(7) . . . . ?
C90 Si30 N15 C01N 122.4(7) . . . . ?
C5 Si2 N1 Co1 6.8(7) . . . . ?
C5 Si2 N1 Si1 -166.0(5) . . . . ?
C59 Si20 N10 Si19 -75.4(6) . . . . ?
C59 Si20 N10 C01R 102.5(7) . . . . ?
C22 Si8 N4 Co2 127.7(6) . . . . ?
C22 Si8 N4 Si7 -46.9(7) . . . . ?
C44 Si15 N8 Co4 -12.9(6) . . . . ?
C44 Si15 N8 Si16 173.7(6) . . . . ?
C46 Si15 N8 Co4 104.7(5) . . . . ?
C46 Si15 N8 Si16 -68.7(6) . . . . ?
C71 Si24 N12 Si23 66.3(8) . . . . ?
C71 Si24 N12 C018 -143.4(7) . . . . ?
C54 Si18 N9 Co4 -58.5(5) . . . . ?
C54 Si18 N9 Si17 75.0(5) . . . . ?
C54 Si18 N9 C01H -148.2(5) . . . . ?
C10 Si4 N2 Co1 61.6(6) . . . . ?
C10 Si4 N2 Si3 -69.3(7) . . . . ?
C10 Si4 N2 C01V 152.0(6) . . . . ?
C21 Si7 N4 Co2 117.6(7) . . . . ?
C21 Si7 N4 Si8 -67.5(8) . . . . ?
C81 Si27 N14 Co6 176.7(5) . . . . ?
C81 Si27 N14 Si28 43.8(7) . . . . ?
C81 Si27 N14 C01W -95.0(7) . . . . ?
C47 Si16 N8 Co4 114.5(7) . . . . ?
C47 Si16 N8 Si15 -72.1(7) . . . . ?
C82 Si27 N14 Co6 55.9(5) . . . . ?
C82 Si27 N14 Si28 -76.9(7) . . . . ?
C82 Si27 N14 C01W 144.3(7) . . . . ?
C86 Si29 N15 Si30 165.0(6) . . . . ?
C86 Si29 N15 C01N -34.5(8) . . . . ?
C45 Si15 N8 Co4 -131.0(7) . . . . ?
C45 Si15 N8 Si16 55.5(8) . . . . ?
C57 Si19 N10 Si20 37.1(8) . . . . ?
C57 Si19 N10 C01R -140.8(8) . . . . ?
C48 Si16 N8 Co4 -124.0(6) . . . . ?
C48 Si16 N8 Si15 49.4(7) . . . . ?
C31 Si11 N6 Co3 -13.4(6) . . . . ?
C31 Si11 N6 Si12 167.4(6) . . . . ?
C83 Si28 N14 Co6 148.6(4) . . . . ?
C83 Si28 N14 Si27 -77.5(6) . . . . ?
C83 Si28 N14 C01W 63.2(7) . . . . ?
C2 Si1 N1 Co1 134.0(6) . . . . ?
C2 Si1 N1 Si2 -53.2(7) . . . . ?
C88 Si29 N15 Si30 -78.0(7) . . . . ?
C88 Si29 N15 C01N 82.5(7) . . . . ?
C72 Si24 N12 Si23 -50.7(8) . . . . ?
C72 Si24 N12 C018 99.6(8) . . . . ?
C20 Si7 N4 Co2 -119.7(7) . . . . ?
C20 Si7 N4 Si8 55.2(8) . . . . ?
C17 Si6 N3 Si5 79.6(6) . . . . ?
C17 Si6 N3 C01L -106.2(7) . . . . ?
C76 Si25 N13 Co6 111.1(7) . . . . ?
C76 Si25 N13 Si26 -69.3(8) . . . . ?
C76 Si25 N13 Co6A 81.0(6) . . . . ?
C15 Si5 N3 Si6 -38.0(8) . . . . ?
C15 Si5 N3 C01L 147.7(7) . . . . ?
C32 Si11 N6 Co3 109.1(6) . . . . ?
C32 Si11 N6 Si12 -70.2(7) . . . . ?
C53 Si18 N9 Co4 -177.8(6) . . . . ?
C53 Si18 N9 Si17 -44.3(7) . . . . ?
C53 Si18 N9 C01H 92.4(7) . . . . ?
C6 Si2 N1 Co1 -111.8(7) . . . . ?
C6 Si2 N1 Si1 75.3(8) . . . . ?
C9 Si3 N2 Co1 172.4(5) . . . . ?
C9 Si3 N2 Si4 -56.9(7) . . . . ?
C9 Si3 N2 C01V 81.3(7) . . . . ?
C75 Si25 N13 Co6 -122.3(8) . . . . ?
C75 Si25 N13 Si26 57.3(10) . . . . ?
C75 Si25 N13 Co6A -152.3(7) . . . . ?
C14 Si5 N3 Si6 82.6(8) . . . . ?
C14 Si5 N3 C01L -91.7(8) . . . . ?
C67 Si22 N11 Si21 -69.7(13) . . . . ?
C67 Si22 N11 Co5 136.6(9) . . . . ?
C67 Si22 N11 Co5A 103.8(9) . . . . ?
C56 Si19 N10 Si20 -82.4(7) . . . . ?
C56 Si19 N10 C01R 99.7(8) . . . . ?
C65 Si22 N11 Si21 50.6(14) . . . . ?
C65 Si22 N11 Co5 -103.1(10) . . . . ?
C65 Si22 N11 Co5A -136.0(9) . . . . ?
C84 Si28 N14 Co6 -92.3(5) . . . . ?
C84 Si28 N14 Si27 41.7(7) . . . . ?
C84 Si28 N14 C01W -177.6(7) . . . . ?
C4 Si2 N1 Co1 125.2(6) . . . . ?
C4 Si2 N1 Si1 -47.7(7) . . . . ?
C66 Si22 N11 Si21 168.2(10) . . . . ?
C66 Si22 N11 Co5 14.6(12) . . . . ?
C66 Si22 N11 Co5A -18.3(11) . . . . ?
C69 Si23 N12 Si24 166.8(8) . . . . ?
C69 Si23 N12 C018 15.5(10) . . . . ?
C78 Si26 N13 Co6 -165.4(8) . . . . ?
C78 Si26 N13 Si25 15.1(10) . . . . ?
C78 Si26 N13 Co6A -124.2(10) . . . . ?
C62 Si21 N11 Si22 -169.0(12) . . . . ?
C62 Si21 N11 Co5 -13.3(13) . . . . ?
C62 Si21 N11 Co5A 17.6(14) . . . . ?
C77 Si26 N13 Co6 75.1(8) . . . . ?
C77 Si26 N13 Si25 -104.4(8) . . . . ?
C77 Si26 N13 Co6A 116.3(9) . . . . ?
C34 Si12 N6 Co3 -118.5(6) . . . . ?
C34 Si12 N6 Si11 60.7(7) . . . . ?
C11 Si4 N2 Co1 -177.3(7) . . . . ?
C11 Si4 N2 Si3 51.8(9) . . . . ?
C11 Si4 N2 C01V -86.9(8) . . . . ?
C19 Si7 N4 Co2 -1.3(8) . . . . ?
C19 Si7 N4 Si8 173.6(7) . . . . ?
C74 Si25 N13 Co6 -9.3(9) . . . . ?
C74 Si25 N13 Si26 170.3(8) . . . . ?
C74 Si25 N13 Co6A -39.4(8) . . . . ?
Co5A C01A C01N N15 2.9(11) . . . . ?
Co5A C01A C01N C01Q -176.2(5) . . . . ?
C68 Si23 N12 Si24 -70.6(11) . . . . ?
C68 Si23 N12 C018 138.0(10) . . . . ?
C70 Si23 N12 Si24 49.1(11) . . . . ?
C70 Si23 N12 C018 -102.2(10) . . . . ?
Co6A Si25 N13 Si26 -150.4(9) . . . . ?
C63 Si21 N11 Si22 72.0(14) . . . . ?
C63 Si21 N11 Co5 -132.2(10) . . . . ?
C63 Si21 N11 Co5A -101.3(11) . . . . ?
C64 Si21 N11 Si22 -52.1(16) . . . . ?
C64 Si21 N11 Co5 103.7(13) . . . . ?
C64 Si21 N11 Co5A 134.6(13) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.537(4)
2 0.463(4)
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
-0.0004 -1.0002 0.0001 0.05 -0.0172 0.0031
0.0004 1.0002 -0.0001 -0.05 0.0172 -0.0031
-1.0003 -1.0003 0.9998 0.0729 0.0185 -0.1633
-1.0003 -0.9996 0 0.0858 0.0595 -0.1444
1.0004 0.999 0.9997 -0.0987 -0.1004 0.1254
-1.0004 -0.999 -0.9997 0.0987 0.1004 -0.1254
0.9999 -0.0006 0 -0.0358 -0.0767 0.1475
1 -0.0012 0.9998 -0.0487 -0.1177 0.1285
-1 0.0012 -0.9998 0.0487 0.1177 -0.1285
-0.0001 0.0007 -0.9998 0.0129 0.041 0.019
0.0001 -0.0007 0.9998 -0.0129 -0.041 -0.019
0.9996 -1.0015 0.9998 0.0013 -0.1349 0.1316
0.9995 -1.0008 0.0001 0.0142 -0.0939 0.1506
-0.9995 1.0008 -0.0001 -0.0142 0.0939 -0.1506
-0.9995 1.0001 0.9997 -0.0271 0.0529 -0.1695
0.9995 -1.0001 -0.9997 0.0271 -0.0529 0.1695
0.0004 1.0009 -0.9998 -0.0371 0.0582 0.0158
-0.0004 -1.0009 0.9998 0.0371 -0.0582 -0.0158
3.5199 -14.1396 -7.4749 0.6772 -0.2076 0.7059
-3.5998 -14.357 6.1149 0.7675 -0.2222 -0.6013
1.0003 1.0003 -0.9998 -0.0729 -0.0185 0.1633
-0.0005 -0.9995 -0.9997 0.0629 0.0238 0.0221
2.603 -12.3525 -14.041 0.7057 0.1625 0.6896
-3.2517 -14.6058 -5.5036 0.9178 0.2229 -0.3287
0.098 -5.1126 -20.527 0.5176 0.7453 0.4203
0.1035 5.1415 20.4438 -0.5252 -0.7569 -0.3891
