#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:40:57 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715251.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_7715251
loop_
_publ_author_name
'Franke, Maurice'
'Klingsiek, Maximilian J.'
'Buth, Julian'
'Lamm, Jan-Hendrik'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Hexadentate poly-Lewis acids based on the bowl-shaped
 tribenzotriquinacene.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7751
_journal_page_last               7762
_journal_paper_doi               10.1039/d4dt00379a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C151 H322 Al6 P6 Si27, 5[C6H6]'
_chemical_formula_sum            'C181 H352 Al6 P6 Si27'
_chemical_formula_weight         3634.73
_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             2023-10-27
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                95.7620(10)
_cell_angle_beta                 106.883(2)
_cell_angle_gamma                118.836(2)
_cell_formula_units_Z            2
_cell_length_a                   25.0396(4)
_cell_length_b                   25.2861(5)
_cell_length_c                   28.1063(5)
_cell_measurement_reflns_used    105809
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      28.5940
_cell_measurement_theta_min      3.5120
_cell_volume                     14290.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00   4.00   1.00   35.00    --  -16.85 113.00  13.00   66
  2  ω     10.00  62.00   1.00   35.00    --   17.48-113.00 -78.00   52
  3  ω    -48.00 -21.00   1.00   35.00    --  -16.85  77.00-180.00   27
  4  ω    -91.00 -61.00   1.00   35.00    --  -16.85 153.00  73.52   30
  5  ω    -42.00  15.00   1.00   35.00    --  -16.85 -77.00 -60.00   57
  6  ω      2.00  42.00   1.00   35.00    --  -16.85  77.00-180.00   40
  7  ω    -30.00  52.00   1.00   35.00    --  -16.85  38.00   0.00   82
  8  ω    -90.00 -64.00   1.00   35.00    --  -16.85 152.00 -68.76   26
  9  ω    -51.00 -20.00   1.00   35.00    --  -16.85 152.00 -68.76   31
 10  ω     -9.00  76.00   1.00   35.00    --   17.48  57.00-120.00   85
 11  ω     24.00  89.00   1.00   35.00    --   17.48  38.00 -60.00   65
 12  ω      0.00  83.00   1.00   35.00    --   17.48  19.00-180.00   83
 13  ω    -50.00  40.00   1.00   35.00    --   17.48 -38.00 120.00   90
 14  ω     -9.00  88.00   1.00   35.00    --   17.48  57.00  90.00   97
 15  ω    -53.00 -28.00   1.00   35.00    --  -16.54 113.00  13.00   25
 16  ω     47.00  72.00   1.00   35.00    --   17.16 178.00 -90.00   25
 17  ω    -89.00   6.00   1.00   35.00    --  -16.54 -38.00-120.00   95
 18  ω    -83.00 -15.00   1.00   35.00    --  -16.54 143.00  36.97   68
 19  ω    -91.00 -20.00   1.00   35.00    --  -16.54 153.00  13.12   71
 20  ω    -89.00 -20.00   1.00   35.00    --  -16.54 152.00 -24.04   69
 21  ω    -39.00  56.00   1.00   35.00    --  -16.54  38.00 120.00   95
 22  ω    -91.00 -21.00   1.00   35.00    --  -16.54 154.00 100.31   70
 23  ω    -91.00 -20.00   1.00   35.00    --  -16.54 153.00-125.46   71
 24  ω    -69.00  44.00   1.00   35.00    --   17.16   0.00-180.00  113
 25  ω    -14.00  42.00   1.00   35.00    --   17.16  77.00-180.00   56
 26  ω    -20.00  96.00   1.00   35.00    --   17.16  19.00 -30.00  116
 27  ω    -14.00  42.00   1.00   35.00    --   17.16  77.00-150.00   56
 28  ω     21.00  92.00   1.00   35.00    --   17.16-154.00 -38.34   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051776000
_diffrn_orient_matrix_UB_12      -0.0063920000
_diffrn_orient_matrix_UB_13      0.0228174000
_diffrn_orient_matrix_UB_21      -0.0346393000
_diffrn_orient_matrix_UB_22      -0.0189955000
_diffrn_orient_matrix_UB_23      -0.0145810000
_diffrn_orient_matrix_UB_31      0.0022736000
_diffrn_orient_matrix_UB_32      -0.0267516000
_diffrn_orient_matrix_UB_33      -0.0049668000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            598233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.213
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1974
_refine_ls_number_reflns         50346
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0831
_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)+(0.1094P)²+47.0668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36173
_reflns_number_total             50346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00379a2.cif
_cod_data_source_block           10x3BisPhos
_cod_depositor_comments
'Adding full bibliography for 7715245--7715251.cif.'
_cod_original_cell_volume        14290.2(5)
_cod_database_code               7715251
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C151 H334 Al6 P6 Si27'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Si12-C79 \\sim Si12-C77 \\sim Si12-C78 \\sim Si30-C172 \\sim Si30-C171 \\sim
Si30-C173
 with sigma of 0.02
 Si25-C132 \\sim Si28-C183
 with sigma of 0.02
 Si3B-C155 \\sim Si3-C44 \\sim Si3B-C154 \\sim Si3-C43 \\sim Si3B-C153 \\sim
Si3-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Si27) = Uanis(Si31)
Uanis(Si21) = Uanis(Si29)
Uanis(Si22) = Uanis(Si32)
Uanis(Si3) = Uanis(Si3B)
Uanis(Si25) = Uanis(Si28)
Uanis(Si8B) = Uanis(Si8)
Uanis(Si5B) = Uanis(Si5)
Uanis(Si6B) = Uanis(Si6)
Uanis(P1) = Uanis(P1B)
Uanis(P2B) = Uanis(P2)
Uanis(Al2B) = Uanis(Al2)
Uanis(Si12) = Uanis(Si30)
Uanis(C132) = Uanis(C183)
Uanis(C152) = Uanis(C41)
Uanis(C154) = Uanis(C43)
Uanis(C177) = Uanis(C116)
Uanis(C175) = Uanis(C117)
Uanis(C176) = Uanis(C115)
Uanis(C114) = Uanis(C174)
Uanis(C172) = Uanis(C78)
Uanis(C47) = Uanis(C158)
Uanis(C148) = Uanis(C187)
Uanis(C147) = Uanis(C188)
Uanis(C77) = Uanis(C173)
Uanis(C171) = Uanis(C79)
Uanis(Si4B) = Uanis(Si4)
Uanis(C45) = Uanis(C156)
Uanis(C157) = Uanis(C46)
Uanis(C158) = Uanis(C47)
Uanis(C160) = Uanis(C51)
Uanis(C161) = Uanis(C52)
Uanis(C162) = Uanis(C53)
Uanis(C163) = Uanis(C54)
Uanis(C55) = Uanis(C164)
Uanis(C56) = Uanis(C165)
Uanis(C58) = Uanis(C167)
Uanis(C57) = Uanis(C166)
Uanis(C134) = Uanis(C185)
Uanis(C135) = Uanis(C186)
Uanis(C133) = Uanis(C184)
Uanis(C59) = Uanis(C168)
Uanis(C159) = Uanis(C50)
Uanis(C178) = Uanis(C120)
Uanis(C131) = Uanis(C182)
Uanis(C42) = Uanis(C153)
Uanis(C44) = Uanis(C155)
Uanis(C61) = Uanis(C169)
Uanis(C169) = Uanis(C61)
Uanis(C63) = Uanis(C170)
Uanis(C118) = Uanis(C179)
Uanis(C119) = Uanis(C180)
Uanis(C181) = Uanis(C129)
4. Others
 Sof(P1B)=Sof(P2B)=Sof(Si3B)=Sof(Si4B)=Sof(Si5B)=Sof(Si6B)=Sof(Si7B)=Sof(Si8B)=
 Sof(Si28)=Sof(Al1B)=Sof(Al2B)=Sof(H34A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(HB)=Sof(HC)=Sof(HD)=Sof(H13Q)=Sof(H13R)=
 Sof(HH)=Sof(HI)=Sof(H14H)=Sof(H14I)=Sof(C152)=Sof(H152)=Sof(C153)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C154)=Sof(H15G)=Sof(H15H)=Sof(H15I)=Sof(C155)=
 Sof(H15V)=Sof(H15W)=Sof(H15X)=Sof(C156)=Sof(H15S)=Sof(H15T)=Sof(H15U)=
 Sof(C157)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C158)=Sof(H15J)=Sof(H15K)=
 Sof(H15L)=Sof(C159)=Sof(H159)=Sof(C160)=Sof(H16G)=Sof(H16H)=Sof(H16I)=
 Sof(C161)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C162)=Sof(H16V)=Sof(H16W)=
 Sof(H16X)=Sof(C163)=Sof(H16S)=Sof(H16T)=Sof(H16U)=Sof(C164)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C165)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C166)=
 Sof(H166)=Sof(C167)=Sof(H16Y)=Sof(HM)=Sof(HN)=Sof(C168)=Sof(H16M)=Sof(H16N)=
 Sof(H16O)=Sof(C169)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=Sof(C170)=Sof(H17Y)=Sof(HP)=
 Sof(HQ)=Sof(C181)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C182)=Sof(H18X)=Sof(H18Y)=
 Sof(HO)=Sof(C183)=Sof(H18R)=Sof(H18S)=Sof(H18T)=Sof(C184)=Sof(H18P)=Sof(H18Q)=
 Sof(C185)=Sof(H18U)=Sof(H18V)=Sof(H18W)=Sof(C186)=Sof(H18G)=Sof(H18H)=
 Sof(H18I)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(Si3)=Sof(Si4)=Sof(Si5)=Sof(Si6)=Sof(Si7)=Sof(Si8)=
 Sof(Si25)=Sof(Al1)=Sof(Al2)=Sof(H34)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C50)=Sof(H50)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(H)=Sof(H12Y)=Sof(HA)=Sof(C129)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H13O)=
 Sof(H13P)=Sof(C131)=Sof(H13F)=Sof(H13G)=Sof(H13H)=Sof(C132)=Sof(H13S)=
 Sof(H13T)=Sof(H13U)=Sof(C133)=Sof(H13D)=Sof(H13E)=Sof(C134)=Sof(H13V)=
 Sof(H13W)=Sof(H13X)=Sof(C135)=Sof(H13I)=Sof(H13J)=Sof(H13K)=Sof(H14Y)=Sof(HJ)=
 Sof(H14F)=Sof(H14G)=FVAR(1)
 Sof(Si30)=Sof(H73A)=Sof(C171)=Sof(H17M)=Sof(H17N)=Sof(H17O)=Sof(C172)=
 Sof(H17S)=Sof(H17T)=Sof(H17U)=Sof(C173)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=1-FVAR(2)
 Sof(Si12)=Sof(H73)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(2)
 Sof(Si31)=Sof(C187)=Sof(H18M)=Sof(H18N)=Sof(H18O)=Sof(C188)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(Si27)=Sof(C147)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(C148)=Sof(H14Z)=Sof(HK)=
 Sof(HL)=FVAR(3)
 Sof(Si29)=Sof(Si32)=Sof(C174)=Sof(H174)=Sof(C175)=Sof(H17J)=Sof(H17K)=
 Sof(H17L)=Sof(C176)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C177)=Sof(H17V)=
 Sof(H17W)=Sof(H17X)=Sof(C178)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C179)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C180)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(4)
 Sof(Si21)=Sof(Si22)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(H11G)=Sof(H11H)=
 Sof(H11I)=Sof(C116)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C117)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C118)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C119)=
 Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C120)=Sof(H12M)=Sof(H12N)=Sof(H12O)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C34(H34A), C34(H34), C41(H41), C50(H50), C57(H57), C66(H66),
 C73(H73A), C73(H73), C82(H82), C89(H89), C98(H98), C105(H105), C114(H114),
 C121(H121), C152(H152), C159(H159), C166(H166), C174(H174)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C130(H13O,H13P), C130(H13Q,H13R), C133(H13D,H13E),
 C138(H13Z,HG), C141(H14D,H14E), C146(HH,HI), C146(H14Y,HJ), C149(H14H,H14I),
 C149(H14F,H14G), C184(H18P,H18Q)
5.c Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C60(H60D,H60E,H60F), C122(H12P,H12Q,H12R), C153(H15A,
 H15B,H15C), C154(H15G,H15H,H15I), C155(H15V,H15W,H15X), C156(H15S,H15T,H15U),
 C157(H15D,H15E,H15F), C158(H15J,H15K,H15L), C160(H16G,H16H,H16I), C161(H16J,
 H16K,H16L), C162(H16V,H16W,H16X), C163(H16S,H16T,H16U), C164(H16D,H16E,H16F),
 C165(H16A,H16B,H16C), C167(H16Y,HM,HN), C168(H16M,H16N,H16O), C169(H16P,H16Q,
 H16R), C170(H17Y,HP,HQ), C171(H17M,H17N,H17O), C172(H17S,H17T,H17U), C173(H17P,
 H17Q,H17R), C175(H17J,H17K,H17L), C176(H17G,H17H,H17I), C177(H17V,H17W,H17X),
 C178(H17D,H17E,H17F), C179(H17A,H17B,H17C), C180(H18A,H18B,H18C), C181(H18J,
 H18K,H18L), C182(H18X,H18Y,HO), C183(H18R,H18S,H18T), C185(H18U,H18V,H18W),
 C186(H18G,H18H,H18I), C187(H18M,H18N,H18O), C188(H18D,H18E,H18F)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21)
5.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C62(H62D,H62E,
 H62F), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,
 H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C83(H83A,H83B,H83C), C84(H84A,
 H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C99(H99A,
 H99B,H99C), C100(H10A,H10B,H10C), C101(H10M,H10N,H10O), C102(H10G,H10H,H10I),
 C103(H10P,H10Q,H10R), C104(H10Y,HR,HS), C106(H10S,H10T,H10U), C107(H10J,H10K,
 H10L), C108(H10V,H10W,H10X), C109(H10D,H10E,H10F), C110(H11J,H11K,H11L),
 C111(H11D,H11E,H11F), C115(H11G,H11H,H11I), C116(H11M,H11N,H11O), C117(H11A,
 H11B,H11C), C118(H11P,H11Q,H11R), C119(H11S,H11T,H11U), C120(H12M,H12N,H12O),
 C123(H12G,H12H,H12I), C124(H12S,H12T,H12U), C125(H12D,H12E,H12F), C126(H12V,
 H12W,H12X), C127(H12J,H12K,H12L), C128(H,H12Y,HA), C128(HB,HC,HD), C129(H12A,
 H12B,H12C), C131(H13F,H13G,H13H), C132(H13S,H13T,H13U), C134(H13V,H13W,H13X),
 C135(H13I,H13J,H13K), C136(H13Y,HE,HF), C137(H13A,H13B,H13C), C139(H13L,H13M,
 H13N), C140(H14P,H14Q,H14R), C142(H14S,H14T,H14U), C143(H14J,H14K,H14L),
 C144(H14V,H14W,H14X), C145(H14A,H14B,H14C), C147(H14M,H14N,H14O), C148(H14Z,HK,
 HL), C150(H15P,H15Q,H15R), C151(H15M,H15N,H15O)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 433 electrons were 
found in a volume of 5445Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
5[C6H6] per Asymmetric Unit 
which account for 420 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-10-18
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.855
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
P1 P 0.31187(11) 0.91190(11) 0.19646(6) 0.0281(4) Uani 0.820(3) 1 d . . P A 1
P1B P 0.3213(7) 0.9175(7) 0.2126(4) 0.0281(4) Uani 0.180(3) 1 d . . P A 2
P2 P 0.28647(11) 0.89135(8) 0.38647(7) 0.0369(4) Uani 0.820(3) 1 d . . P A 1
P2B P 0.3165(5) 0.8995(4) 0.4013(4) 0.0369(4) Uani 0.180(3) 1 d . . P A 2
P3 P -0.18737(6) 0.27276(6) 0.24759(5) 0.0374(3) Uani 1 1 d . . . . .
P4 P 0.00371(6) 0.26715(5) 0.40743(5) 0.0303(3) Uani 1 1 d . . . . .
P5 P 0.47559(6) 0.39370(6) 0.20463(5) 0.0349(3) Uani 1 1 d . . . . .
P6 P 0.61802(6) 0.61816(6) 0.36903(5) 0.0386(3) Uani 1 1 d . . . . .
Si1 Si 0.31117(9) 0.80794(8) 0.07042(6) 0.0535(4) Uani 1 1 d . . . . .
Si2 Si 0.44760(10) 0.82363(9) 0.13145(8) 0.0624(5) Uani 1 1 d . . . . .
Si3 Si 0.53749(13) 0.99830(14) 0.29672(8) 0.0492(6) Uani 0.820(3) 1 d D . P A 1
Si3B Si 0.5405(8) 0.9931(8) 0.3121(5) 0.0492(6) Uani 0.180(3) 1 d D . P A 2
Si4 Si 0.50860(10) 1.03188(10) 0.19066(8) 0.0407(5) Uani 0.820(3) 1 d . . P A 1
Si4B Si 0.5194(6) 1.0376(6) 0.2124(4) 0.0407(5) Uani 0.180(3) 1 d . . P A 2
Si5 Si 0.06081(12) 0.78028(10) 0.29301(10) 0.0456(5) Uani 0.820(3) 1 d . . P A 1
Si5B Si 0.0863(6) 0.7917(5) 0.3175(5) 0.0456(5) Uani 0.180(3) 1 d . . P A 2
Si6 Si 0.09251(12) 0.79028(9) 0.41271(9) 0.0440(5) Uani 0.820(3) 1 d . . P A 1
Si6B Si 0.1283(7) 0.8058(5) 0.4373(5) 0.0440(5) Uani 0.180(3) 1 d . . P A 2
Si7 Si 0.15634(16) 0.64292(15) 0.37572(14) 0.0289(6) Uani 0.820(3) 1 d . . P A 1
Si7B Si 0.1768(10) 0.6472(12) 0.3878(9) 0.060(6) Uani 0.180(3) 1 d . . P A 2
Si8 Si 0.28784(11) 0.75428(11) 0.45981(9) 0.0401(5) Uani 0.820(3) 1 d . . P A 1
Si8B Si 0.3097(6) 0.7548(6) 0.4696(5) 0.0401(5) Uani 0.180(3) 1 d . . P A 2
Si9 Si -0.22264(9) 0.36924(11) 0.14399(6) 0.0627(5) Uani 1 1 d . . . . .
Si10 Si -0.14899(9) 0.49879(9) 0.22774(7) 0.0546(4) Uani 1 1 d . . . . .
Si11 Si -0.11300(7) 0.43197(7) 0.39905(5) 0.0363(3) Uani 1 1 d . . . . .
Si12 Si -0.26417(7) 0.34579(8) 0.32871(6) 0.0371(4) Uani 0.904(3) 1 d D . P B 1
Si13 Si 0.03848(6) 0.15788(6) 0.28777(5) 0.0355(3) Uani 1 1 d . . . . .
Si14 Si 0.12805(6) 0.18622(6) 0.40501(5) 0.0341(3) Uani 1 1 d . . . . .
Si15 Si 0.24096(6) 0.39332(6) 0.38461(5) 0.0318(3) Uani 1 1 d . . . . .
Si16 Si 0.19704(6) 0.42522(6) 0.47135(5) 0.0317(3) Uani 1 1 d . . . . .
Si17 Si 0.28289(7) 0.24980(7) 0.10929(5) 0.0406(3) Uani 1 1 d . . . . .
Si18 Si 0.23691(6) 0.21188(6) 0.20088(5) 0.0355(3) Uani 1 1 d . . . . .
Si19 Si 0.46031(6) 0.32726(6) 0.35658(5) 0.0319(3) Uani 1 1 d . . . . .
Si20 Si 0.44142(6) 0.22748(6) 0.26610(5) 0.0337(3) Uani 1 1 d . . . . .
Si21 Si 0.63486(15) 0.7522(2) 0.26059(15) 0.0470(8) Uani 0.804(10) 1 d . . P C 1
Si22 Si 0.69995(13) 0.82216(13) 0.38054(17) 0.0369(7) Uani 0.804(10) 1 d . . P C
1
Si23 Si 0.47129(7) 0.72709(7) 0.35048(5) 0.0391(3) Uani 1 1 d . . . . .
Si24 Si 0.51045(7) 0.66572(7) 0.43480(6) 0.0444(3) Uani 1 1 d . . . . .
Si25 Si 0.29953(10) 0.97131(9) 0.30048(8) 0.0312(4) Uani 0.820(3) 1 d D . P A 1
Si26 Si -0.15162(6) 0.19611(6) 0.32645(6) 0.0414(3) Uani 1 1 d . . . . .
Si27 Si 0.61725(11) 0.52361(10) 0.2763(2) 0.0407(7) Uani 0.882(13) 1 d . . P D 1
Si28 Si 0.3184(5) 0.9810(5) 0.3188(4) 0.0312(4) Uani 0.180(3) 1 d D . P A 2
Si29 Si 0.6217(7) 0.7291(8) 0.2444(6) 0.0470(8) Uani 0.196(10) 1 d . . P C 2
Si30 Si -0.2701(7) 0.3713(7) 0.3045(6) 0.0371(4) Uani 0.096(3) 1 d D . P B 2
Si31 Si 0.6205(10) 0.5242(9) 0.2965(12) 0.0407(7) Uani 0.118(13) 1 d . . P D 2
Si32 Si 0.6942(7) 0.8145(6) 0.3611(6) 0.0369(7) Uani 0.196(10) 1 d . . P C 2
Al1 Al 0.3986(3) 0.8905(3) 0.1925(2) 0.0263(9) Uani 0.820(3) 1 d . . P A 1
Al1B Al 0.4106(16) 0.9001(15) 0.2035(12) 0.048(8) Uani 0.180(3) 1 d . . P A 2
Al2 Al 0.19450(11) 0.78035(9) 0.36776(8) 0.0312(4) Uani 0.820(3) 1 d . . P A 1
Al2B Al 0.2222(5) 0.7896(5) 0.3838(4) 0.0312(4) Uani 0.180(3) 1 d . . P A 2
Al3 Al -0.15657(7) 0.38460(7) 0.26924(5) 0.0326(3) Uani 1 1 d . . . . .
Al4 Al 0.09626(6) 0.29253(6) 0.37739(5) 0.0260(3) Uani 1 1 d . . . . .
Al5 Al 0.38679(6) 0.31887(6) 0.23204(5) 0.0267(3) Uani 1 1 d . . . . .
Al6 Al 0.56750(6) 0.68081(6) 0.34200(5) 0.0331(3) Uani 1 1 d . . . . .
C1 C 0.15034(19) 0.4858(2) 0.13696(15) 0.0244(9) Uani 1 1 d . . . . .
H1 H 0.125619 0.467155 0.098526 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2228(2) 0.54120(19) 0.14953(16) 0.0250(9) Uani 1 1 d . . . . .
C3 C 0.2282(2) 0.59766(19) 0.17954(15) 0.0238(8) Uani 1 1 d . . . . .
C4 C 0.2799(2) 0.6601(2) 0.19541(16) 0.0273(9) Uani 1 1 d . . . . .
H4 H 0.317611 0.670854 0.187533 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2775(2) 0.7078(2) 0.22286(16) 0.0279(9) Uani 1 1 d . . . . .
C6 C 0.2233(2) 0.6899(2) 0.23871(17) 0.0294(9) Uani 1 1 d . . . . .
C7 C 0.1700(2) 0.6268(2) 0.22006(17) 0.0286(9) Uani 1 1 d . . . . .
H7 H 0.132470 0.615082 0.228504 0.034 Uiso 1 1 calc R U . . .
C8 C 0.17154(19) 0.58134(19) 0.18946(15) 0.0237(8) Uani 1 1 d . . . . .
C9 C 0.11593(19) 0.51291(19) 0.16011(15) 0.0240(8) Uani 1 1 d . . . . .
C10 C 0.0934(2) 0.47237(19) 0.19519(15) 0.0254(9) Uani 1 1 d . . . . .
C11 C 0.0520(2) 0.4696(2) 0.21954(16) 0.0264(9) Uani 1 1 d . . . . .
H11 H 0.035419 0.496406 0.215842 0.032 Uiso 1 1 calc R U . . .
C12 C 0.03374(19) 0.4279(2) 0.24982(16) 0.0247(9) Uani 1 1 d . . . . .
C13 C 0.0632(2) 0.39201(19) 0.25785(15) 0.0252(9) Uani 1 1 d . . . . .
C14 C 0.10368(19) 0.39385(19) 0.23116(16) 0.0266(9) Uani 1 1 d . . . . .
H14 H 0.121723 0.368264 0.235240 0.032 Uiso 1 1 calc R U . . .
C15 C 0.11738(18) 0.43253(19) 0.19909(15) 0.0230(8) Uani 1 1 d . . . . .
C16 C 0.15189(19) 0.43470(19) 0.16215(16) 0.0241(8) Uani 1 1 d . . . . .
C17 C 0.22559(19) 0.46105(19) 0.18903(15) 0.0228(8) Uani 1 1 d . . . . .
C18 C 0.25570(19) 0.43134(19) 0.21278(15) 0.0238(8) Uani 1 1 d . . . . .
H18 H 0.229041 0.390560 0.215796 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3241(2) 0.4601(2) 0.23222(16) 0.0264(9) Uani 1 1 d . . . . .
C20 C 0.3642(2) 0.5240(2) 0.23284(16) 0.0273(9) Uani 1 1 d . . . . .
C21 C 0.3323(2) 0.55204(18) 0.20668(15) 0.0240(8) Uani 1 1 d . . . . .
H21 H 0.358448 0.593435 0.204529 0.029 Uiso 1 1 calc R U . . .
C22 C 0.26440(19) 0.52105(19) 0.18417(15) 0.0230(8) Uani 1 1 d . . . . .
C23 C 0.2397(2) 0.5508(2) 0.10099(16) 0.0273(9) Uani 1 1 d . . . . .
H23A H 0.286701 0.585101 0.112537 0.033 Uiso 1 1 calc R U . . .
H23B H 0.234635 0.511793 0.083319 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1974(2) 0.5668(2) 0.06185(18) 0.0354(10) Uani 1 1 d . . . . .
H24A H 0.150549 0.531413 0.048141 0.042 Uiso 1 1 calc R U . . .
H24B H 0.200246 0.604571 0.079564 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2194(3) 0.5795(3) 0.0169(2) 0.0521(14) Uani 1 1 d . . . . .
H25A H 0.189301 0.586737 -0.008529 0.078 Uiso 1 1 calc R U . . .
H25B H 0.218737 0.543037 0.000389 0.078 Uiso 1 1 calc R U . . .
H25C H 0.264431 0.616857 0.030010 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0584(2) 0.5122(2) 0.11940(17) 0.0298(9) Uani 1 1 d . . . . .
H26A H 0.042278 0.533067 0.137818 0.036 Uiso 1 1 calc R U . . .
H26B H 0.075815 0.537481 0.096730 0.036 Uiso 1 1 calc R U . . .
C27 C -0.0001(2) 0.4470(2) 0.08535(18) 0.0366(11) Uani 1 1 d . . . . .
H27A H -0.019372 0.421961 0.107482 0.044 Uiso 1 1 calc R U . . .
H27B H 0.015559 0.425261 0.067378 0.044 Uiso 1 1 calc R U . . .
C28 C -0.0538(3) 0.4506(3) 0.0448(2) 0.0557(15) Uani 1 1 d . . . . .
H28A H -0.035810 0.472628 0.021236 0.084 Uiso 1 1 calc R U . . .
H28B H -0.068268 0.473460 0.062447 0.084 Uiso 1 1 calc R U . . .
H28C H -0.091593 0.407812 0.025008 0.084 Uiso 1 1 calc R U . . .
C29 C 0.1163(2) 0.3693(2) 0.12317(16) 0.0284(9) Uani 1 1 d . . . . .
H29A H 0.117024 0.339063 0.142789 0.034 Uiso 1 1 calc R U . . .
H29B H 0.069469 0.355133 0.104510 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1460(2) 0.3669(2) 0.08331(17) 0.0323(10) Uani 1 1 d . . . . .
H30A H 0.143430 0.395428 0.062376 0.039 Uiso 1 1 calc R U . . .
H30B H 0.193264 0.382343 0.101711 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1111(3) 0.3011(2) 0.0473(2) 0.0446(12) Uani 1 1 d . . . . .
H31A H 0.130680 0.302572 0.021530 0.067 Uiso 1 1 calc R U . . .
H31B H 0.063971 0.285059 0.029523 0.067 Uiso 1 1 calc R U . . .
H31C H 0.116012 0.273188 0.067495 0.067 Uiso 1 1 calc R U . . .
C32 C 0.3267(2) 0.7728(2) 0.22964(17) 0.0308(10) Uani 1 1 d . . . . .
C33 C 0.3654(2) 0.8233(2) 0.22623(18) 0.0333(10) Uani 1 1 d . . . . .
C34 C 0.3941(3) 0.8570(2) 0.1238(2) 0.0450(12) Uani 1 1 d . . . . .
H34A H 0.417147 0.894356 0.111618 0.054 Uiso 0.180(3) 1 calc R U P A 2
H34 H 0.417346 0.895356 0.112763 0.054 Uiso 0.820(3) 1 calc R U P A 1
C35 C 0.2769(3) 0.8569(3) 0.0498(3) 0.0678(18) Uani 1 1 d . . . . .
H35A H 0.265855 0.870805 0.077268 0.102 Uiso 1 1 calc R U . . .
H35B H 0.236983 0.831755 0.017911 0.102 Uiso 1 1 calc R U . . .
H35C H 0.309991 0.893714 0.043484 0.102 Uiso 1 1 calc R U . . .
C36 C 0.2511(3) 0.7420(3) 0.0895(3) 0.0662(17) Uani 1 1 d . . . . .
H36A H 0.268953 0.716203 0.100441 0.099 Uiso 1 1 calc R U . . .
H36B H 0.208680 0.715695 0.059765 0.099 Uiso 1 1 calc R U . . .
H36C H 0.244428 0.759755 0.118262 0.099 Uiso 1 1 calc R U . . .
C37 C 0.3123(4) 0.7702(4) 0.0094(2) 0.079(2) Uani 1 1 d . . . . .
H37A H 0.347127 0.802139 0.000631 0.119 Uiso 1 1 calc R U . . .
H37B H 0.269331 0.751762 -0.019213 0.119 Uiso 1 1 calc R U . . .
H37C H 0.321003 0.736996 0.015212 0.119 Uiso 1 1 calc R U . . .
C38 C 0.4039(5) 0.7390(4) 0.1295(4) 0.098(3) Uani 1 1 d . . . . .
H38A H 0.385956 0.733581 0.156625 0.147 Uiso 1 1 calc R U . . .
H38B H 0.434978 0.725104 0.135418 0.147 Uiso 1 1 calc R U . . .
H38C H 0.367592 0.713866 0.095482 0.147 Uiso 1 1 calc R U . . .
C39 C 0.5183(4) 0.8644(5) 0.1966(3) 0.091(3) Uani 1 1 d . . . . .
H39A H 0.539154 0.910153 0.203368 0.137 Uiso 1 1 calc R U . . .
H39B H 0.550866 0.853435 0.196788 0.137 Uiso 1 1 calc R U . . .
H39C H 0.501673 0.851055 0.223528 0.137 Uiso 1 1 calc R U . . .
C40 C 0.4860(5) 0.8338(4) 0.0813(3) 0.090(3) Uani 1 1 d . . . . .
H40A H 0.451667 0.819747 0.046724 0.135 Uiso 1 1 calc R U . . .
H40B H 0.505993 0.808671 0.082264 0.135 Uiso 1 1 calc R U . . .
H40C H 0.520096 0.878381 0.089063 0.135 Uiso 1 1 calc R U . . .
C41 C 0.4747(3) 0.9802(3) 0.2318(2) 0.0330(14) Uani 0.820(3) 1 d . . P A 1
H41 H 0.450416 0.998032 0.242329 0.040 Uiso 0.820(3) 1 calc R U P A 1
C42 C 0.5112(4) 0.9324(4) 0.3285(3) 0.0540(19) Uani 0.820(3) 1 d D . P A 1
H42A H 0.469625 0.922002 0.331891 0.081 Uiso 0.820(3) 1 calc R U P A 1
H42B H 0.545563 0.946058 0.362943 0.081 Uiso 0.820(3) 1 calc R U P A 1
H42C H 0.504797 0.895191 0.307043 0.081 Uiso 0.820(3) 1 calc R U P A 1
C43 C 0.6232(3) 1.0240(5) 0.2995(3) 0.073(3) Uani 0.820(3) 1 d D . P A 1
H43A H 0.623886 0.986905 0.286888 0.110 Uiso 0.820(3) 1 calc R U P A 1
H43B H 0.655250 1.046238 0.335464 0.110 Uiso 0.820(3) 1 calc R U P A 1
H43C H 0.634728 1.052214 0.277715 0.110 Uiso 0.820(3) 1 calc R U P A 1
C44 C 0.5484(4) 1.0660(4) 0.3431(3) 0.062(2) Uani 0.820(3) 1 d D . P A 1
H44A H 0.558741 1.101480 0.328300 0.093 Uiso 0.820(3) 1 calc R U P A 1
H44B H 0.584617 1.079128 0.376345 0.093 Uiso 0.820(3) 1 calc R U P A 1
H44C H 0.507354 1.052258 0.348710 0.093 Uiso 0.820(3) 1 calc R U P A 1
C45 C 0.5620(5) 1.0197(5) 0.1645(4) 0.059(2) Uani 0.820(3) 1 d . . P A 1
H45A H 0.599985 1.026023 0.193058 0.088 Uiso 0.820(3) 1 calc R U P A 1
H45B H 0.577684 1.049954 0.144906 0.088 Uiso 0.820(3) 1 calc R U P A 1
H45C H 0.536937 0.976737 0.141398 0.088 Uiso 0.820(3) 1 calc R U P A 1
C46 C 0.5590(4) 1.1177(3) 0.2283(3) 0.063(2) Uani 0.820(3) 1 d . . P A 1
H46A H 0.537605 1.125253 0.249969 0.095 Uiso 0.820(3) 1 calc R U P A 1
H46B H 0.562184 1.143361 0.204064 0.095 Uiso 0.820(3) 1 calc R U P A 1
H46C H 0.603485 1.129204 0.250381 0.095 Uiso 0.820(3) 1 calc R U P A 1
C47 C 0.4425(4) 1.0249(4) 0.1340(3) 0.0539(18) Uani 0.820(3) 1 d . . P A 1
H47A H 0.409474 0.980263 0.115486 0.081 Uiso 0.820(3) 1 calc R U P A 1
H47B H 0.461808 1.046318 0.110707 0.081 Uiso 0.820(3) 1 calc R U P A 1
H47C H 0.421311 1.044370 0.146008 0.081 Uiso 0.820(3) 1 calc R U P A 1
C48 C 0.2210(2) 0.7331(2) 0.27412(18) 0.0340(10) Uani 1 1 d . . . . .
C49 C 0.2129(3) 0.7594(2) 0.3078(2) 0.0403(12) Uani 1 1 d . . . . .
C50 C 0.1226(4) 0.7996(3) 0.3580(3) 0.0392(16) Uani 0.820(3) 1 d . . P A 1
H50 H 0.149757 0.846620 0.366677 0.047 Uiso 0.820(3) 1 calc R U P A 1
C51 C 0.0886(4) 0.7755(5) 0.2395(3) 0.070(2) Uani 0.820(3) 1 d . . P A 1
H51A H 0.124331 0.817523 0.242424 0.104 Uiso 0.820(3) 1 calc R U P A 1
H51B H 0.051414 0.759424 0.206197 0.104 Uiso 0.820(3) 1 calc R U P A 1
H51C H 0.104653 0.746986 0.241547 0.104 Uiso 0.820(3) 1 calc R U P A 1
C52 C 0.0443(6) 0.8444(5) 0.2901(4) 0.080(3) Uani 0.820(3) 1 d . . P A 1
H52A H 0.023051 0.845919 0.314088 0.119 Uiso 0.820(3) 1 calc R U P A 1
H52B H 0.014920 0.836269 0.254689 0.119 Uiso 0.820(3) 1 calc R U P A 1
H52C H 0.086079 0.884856 0.299966 0.119 Uiso 0.820(3) 1 calc R U P A 1
C53 C -0.0182(4) 0.7034(5) 0.2758(4) 0.074(3) Uani 0.820(3) 1 d . . P A 1
H53A H -0.011949 0.668872 0.266782 0.111 Uiso 0.820(3) 1 calc R U P A 1
H53B H -0.052776 0.700511 0.246053 0.111 Uiso 0.820(3) 1 calc R U P A 1
H53C H -0.031403 0.700332 0.305482 0.111 Uiso 0.820(3) 1 calc R U P A 1
C54 C 0.0389(5) 0.8231(4) 0.4117(4) 0.063(2) Uani 0.820(3) 1 d . . P A 1
H54A H 0.064099 0.868110 0.414575 0.094 Uiso 0.820(3) 1 calc R U P A 1
H54B H 0.025000 0.817227 0.440944 0.094 Uiso 0.820(3) 1 calc R U P A 1
H54C H -0.000179 0.800941 0.379060 0.094 Uiso 0.820(3) 1 calc R U P A 1
C55 C 0.0433(4) 0.7071(4) 0.4155(3) 0.0525(18) Uani 0.820(3) 1 d . . P A 1
H55A H 0.007502 0.680556 0.381534 0.079 Uiso 0.820(3) 1 calc R U P A 1
H55B H 0.024472 0.706469 0.441700 0.079 Uiso 0.820(3) 1 calc R U P A 1
H55C H 0.072316 0.690936 0.424821 0.079 Uiso 0.820(3) 1 calc R U P A 1
C56 C 0.1645(4) 0.8368(4) 0.4753(3) 0.0507(18) Uani 0.820(3) 1 d . . P A 1
H56A H 0.192094 0.818876 0.480514 0.076 Uiso 0.820(3) 1 calc R U P A 1
H56B H 0.148938 0.835538 0.503663 0.076 Uiso 0.820(3) 1 calc R U P A 1
H56C H 0.190559 0.880550 0.474958 0.076 Uiso 0.820(3) 1 calc R U P A 1
C57 C 0.2038(3) 0.7274(4) 0.4136(3) 0.0331(15) Uani 0.820(3) 1 d . . P A 1
H57 H 0.179848 0.728858 0.436119 0.040 Uiso 0.820(3) 1 calc R U P A 1
C58 C 0.0812(3) 0.6215(3) 0.3177(3) 0.0338(14) Uani 0.820(3) 1 d . . P A 1
H58A H 0.051472 0.628885 0.329341 0.051 Uiso 0.820(3) 1 calc R U P A 1
H58B H 0.058089 0.576882 0.298765 0.051 Uiso 0.820(3) 1 calc R U P A 1
H58C H 0.094967 0.647476 0.294806 0.051 Uiso 0.820(3) 1 calc R U P A 1
C59 C 0.1235(4) 0.5913(4) 0.4164(3) 0.0386(17) Uani 0.820(3) 1 d . . P A 1
H59A H 0.160254 0.601261 0.448188 0.058 Uiso 0.820(3) 1 calc R U P A 1
H59B H 0.100890 0.547034 0.396880 0.058 Uiso 0.820(3) 1 calc R U P A 1
H59C H 0.092246 0.598613 0.425581 0.058 Uiso 0.820(3) 1 calc R U P A 1
C60 C 0.2066(3) 0.6179(2) 0.3521(2) 0.0433(12) Uani 1 1 d . . . . .
H60A H 0.178426 0.573146 0.332596 0.065 Uiso 0.820(3) 1 calc R U P A 1
H60B H 0.223531 0.642907 0.329495 0.065 Uiso 0.820(3) 1 calc R U P A 1
H60C H 0.243729 0.624816 0.381911 0.065 Uiso 0.820(3) 1 calc R U P A 1
H60D H 0.247013 0.622126 0.375250 0.065 Uiso 0.180(3) 1 calc R U P A 2
H60E H 0.173250 0.573354 0.333555 0.065 Uiso 0.180(3) 1 calc R U P A 2
H60F H 0.216500 0.641570 0.326969 0.065 Uiso 0.180(3) 1 calc R U P A 2
C61 C 0.2920(4) 0.6994(4) 0.4999(3) 0.0552(19) Uani 0.820(3) 1 d . . P A 1
H61A H 0.265596 0.694642 0.520772 0.083 Uiso 0.820(3) 1 calc R U P A 1
H61B H 0.338117 0.717131 0.522812 0.083 Uiso 0.820(3) 1 calc R U P A 1
H61C H 0.274485 0.658184 0.476723 0.083 Uiso 0.820(3) 1 calc R U P A 1
C62 C 0.3477(3) 0.7660(3) 0.4275(2) 0.0578(15) Uani 1 1 d . . . . .
H62A H 0.344794 0.726242 0.417195 0.087 Uiso 0.820(3) 1 calc R U P A 1
H62B H 0.392848 0.798216 0.451906 0.087 Uiso 0.820(3) 1 calc R U P A 1
H62C H 0.336499 0.779735 0.396739 0.087 Uiso 0.820(3) 1 calc R U P A 1
H62D H 0.343014 0.796105 0.410064 0.087 Uiso 0.180(3) 1 calc R U P A 2
H62E H 0.327425 0.725802 0.401648 0.087 Uiso 0.180(3) 1 calc R U P A 2
H62F H 0.394757 0.782720 0.446428 0.087 Uiso 0.180(3) 1 calc R U P A 2
C63 C 0.3226(4) 0.8285(4) 0.5105(3) 0.0567(19) Uani 0.820(3) 1 d . . P A 1
H63A H 0.331716 0.863069 0.494691 0.085 Uiso 0.820(3) 1 calc R U P A 1
H63B H 0.363722 0.838232 0.537492 0.085 Uiso 0.820(3) 1 calc R U P A 1
H63C H 0.290557 0.823046 0.526012 0.085 Uiso 0.820(3) 1 calc R U P A 1
C64 C -0.0176(2) 0.4197(2) 0.26790(16) 0.0285(9) Uani 1 1 d . . . . .
C65 C -0.0655(2) 0.4117(2) 0.27604(17) 0.0311(10) Uani 1 1 d . . . . .
C66 C -0.1972(3) 0.4117(3) 0.21292(19) 0.0452(13) Uani 1 1 d . . . . .
H66 H -0.239870 0.401287 0.215833 0.054 Uiso 1 1 calc R U . . .
C67 C -0.1529(4) 0.3705(4) 0.1313(3) 0.074(2) Uani 1 1 d . . . . .
H67A H -0.120790 0.413325 0.132336 0.110 Uiso 1 1 calc R U . . .
H67B H -0.170095 0.341697 0.096984 0.110 Uiso 1 1 calc R U . . .
H67C H -0.131221 0.357088 0.157874 0.110 Uiso 1 1 calc R U . . .
C68 C -0.2554(5) 0.4027(5) 0.0951(3) 0.094(3) Uani 1 1 d . . . . .
H68A H -0.290668 0.405357 0.101332 0.141 Uiso 1 1 calc R U . . .
H68B H -0.273060 0.375267 0.060079 0.141 Uiso 1 1 calc R U . . .
H68C H -0.219530 0.444872 0.098451 0.141 Uiso 1 1 calc R U . . .
C69 C -0.2922(3) 0.2850(4) 0.1266(2) 0.075(2) Uani 1 1 d . . . . .
H69A H -0.274335 0.260015 0.139928 0.113 Uiso 1 1 calc R U . . .
H69B H -0.315193 0.268069 0.088768 0.113 Uiso 1 1 calc R U . . .
H69C H -0.323369 0.282810 0.142026 0.113 Uiso 1 1 calc R U . . .
C70 C -0.1057(3) 0.5395(3) 0.2990(3) 0.0650(17) Uani 1 1 d . . . . .
H70A H -0.138455 0.529922 0.314464 0.098 Uiso 1 1 calc R U . . .
H70B H -0.078788 0.585109 0.304651 0.098 Uiso 1 1 calc R U . . .
H70C H -0.077007 0.524806 0.315095 0.098 Uiso 1 1 calc R U . . .
C71 C -0.0825(4) 0.5274(4) 0.2008(3) 0.077(2) Uani 1 1 d . . . . .
H71A H -0.048799 0.519317 0.219325 0.115 Uiso 1 1 calc R U . . .
H71B H -0.062137 0.572806 0.205363 0.115 Uiso 1 1 calc R U . . .
H71C H -0.102115 0.505137 0.163816 0.115 Uiso 1 1 calc R U . . .
C72 C -0.2038(4) 0.5283(4) 0.2012(3) 0.077(2) Uani 1 1 d . . . . .
H72A H -0.225776 0.510482 0.163402 0.115 Uiso 1 1 calc R U . . .
H72B H -0.177179 0.574400 0.210015 0.115 Uiso 1 1 calc R U . . .
H72C H -0.237301 0.515533 0.216350 0.115 Uiso 1 1 calc R U . . .
C73 C -0.1788(2) 0.3962(3) 0.33136(18) 0.0376(11) Uani 1 1 d . . . . .
H73A H -0.191335 0.352723 0.333213 0.045 Uiso 0.096(3) 1 calc R U P B 2
H73 H -0.180445 0.434474 0.328014 0.045 Uiso 0.904(3) 1 calc R U P B 1
C74 C -0.1295(3) 0.3766(3) 0.4403(2) 0.0459(12) Uani 1 1 d . . . . .
H74A H -0.170318 0.366151 0.445044 0.069 Uiso 1 1 calc R U . . .
H74B H -0.092457 0.396688 0.474153 0.069 Uiso 1 1 calc R U . . .
H74C H -0.134260 0.337927 0.423110 0.069 Uiso 1 1 calc R U . . .
C75 C -0.0282(2) 0.4610(2) 0.40086(19) 0.0395(11) Uani 1 1 d . . . . .
H75A H -0.027796 0.426343 0.382319 0.059 Uiso 1 1 calc R U . . .
H75B H 0.003186 0.477063 0.437007 0.059 Uiso 1 1 calc R U . . .
H75C H -0.015400 0.494946 0.384192 0.059 Uiso 1 1 calc R U . . .
C76 C -0.1068(3) 0.5039(3) 0.4342(2) 0.0572(15) Uani 1 1 d . . . . .
H76A H -0.092658 0.536495 0.416307 0.086 Uiso 1 1 calc R U . . .
H76B H -0.074365 0.520104 0.469935 0.086 Uiso 1 1 calc R U . . .
H76C H -0.150079 0.492381 0.434389 0.086 Uiso 1 1 calc R U . . .
C77 C -0.2828(3) 0.3861(3) 0.3748(2) 0.0474(15) Uani 0.904(3) 1 d D . P B 1
H77A H -0.253365 0.395460 0.410497 0.071 Uiso 0.904(3) 1 calc R U P B 1
H77B H -0.328924 0.358635 0.370661 0.071 Uiso 0.904(3) 1 calc R U P B 1
H77C H -0.276000 0.425535 0.367522 0.071 Uiso 0.904(3) 1 calc R U P B 1
C78 C -0.3271(3) 0.3244(4) 0.2630(2) 0.0509(17) Uani 0.904(3) 1 d D . P B 1
H78A H -0.325839 0.362200 0.256418 0.076 Uiso 0.904(3) 1 calc R U P B 1
H78B H -0.371151 0.293449 0.261219 0.076 Uiso 0.904(3) 1 calc R U P B 1
H78C H -0.317261 0.306210 0.236756 0.076 Uiso 0.904(3) 1 calc R U P B 1
C79 C -0.2834(3) 0.2701(3) 0.3441(2) 0.0457(14) Uani 0.904(3) 1 d D . P B 1
H79A H -0.270630 0.248258 0.323350 0.069 Uiso 0.904(3) 1 calc R U P B 1
H79B H -0.330918 0.243489 0.335922 0.069 Uiso 0.904(3) 1 calc R U P B 1
H79C H -0.258661 0.278840 0.381061 0.069 Uiso 0.904(3) 1 calc R U P B 1
C80 C 0.0554(2) 0.3537(2) 0.29325(16) 0.0275(9) Uani 1 1 d . . . . .
C81 C 0.0605(2) 0.3239(2) 0.32365(17) 0.0277(9) Uani 1 1 d . . . . .
C82 C 0.0728(2) 0.2031(2) 0.35755(18) 0.0318(10) Uani 1 1 d . . . . .
H82 H 0.032275 0.181242 0.365460 0.038 Uiso 1 1 calc R U . . .
C83 C 0.0148(3) 0.1961(3) 0.2387(2) 0.0494(13) Uani 1 1 d . . . . .
H83A H -0.015314 0.206932 0.245856 0.074 Uiso 1 1 calc R U . . .
H83B H -0.007342 0.166786 0.203770 0.074 Uiso 1 1 calc R U . . .
H83C H 0.054627 0.234442 0.240784 0.074 Uiso 1 1 calc R U . . .
C84 C -0.0415(3) 0.0819(2) 0.2734(2) 0.0491(13) Uani 1 1 d . . . . .
H84A H -0.033008 0.055888 0.294227 0.074 Uiso 1 1 calc R U . . .
H84B H -0.061330 0.059236 0.236483 0.074 Uiso 1 1 calc R U . . .
H84C H -0.072017 0.090983 0.282119 0.074 Uiso 1 1 calc R U . . .
C85 C 0.0952(3) 0.1385(3) 0.2702(2) 0.0503(14) Uani 1 1 d . . . . .
H85A H 0.132744 0.176912 0.269495 0.075 Uiso 1 1 calc R U . . .
H85B H 0.070979 0.107603 0.235833 0.075 Uiso 1 1 calc R U . . .
H85C H 0.111506 0.120839 0.295968 0.075 Uiso 1 1 calc R U . . .
C86 C 0.1327(3) 0.2133(2) 0.47167(19) 0.0398(11) Uani 1 1 d . . . . .
H86A H 0.150278 0.258587 0.480554 0.060 Uiso 1 1 calc R U . . .
H86B H 0.161975 0.205049 0.496983 0.060 Uiso 1 1 calc R U . . .
H86C H 0.088388 0.190381 0.472232 0.060 Uiso 1 1 calc R U . . .
C87 C 0.0921(3) 0.0990(2) 0.3930(2) 0.0479(13) Uani 1 1 d . . . . .
H87A H 0.048114 0.078646 0.394395 0.072 Uiso 1 1 calc R U . . .
H87B H 0.121023 0.091808 0.419631 0.072 Uiso 1 1 calc R U . . .
H87C H 0.088302 0.081295 0.358665 0.072 Uiso 1 1 calc R U . . .
C88 C 0.2145(2) 0.2237(2) 0.4077(2) 0.0382(11) Uani 1 1 d . . . . .
H88A H 0.213324 0.209820 0.373383 0.057 Uiso 1 1 calc R U . . .
H88B H 0.239158 0.211349 0.433002 0.057 Uiso 1 1 calc R U . . .
H88C H 0.236352 0.269679 0.418153 0.057 Uiso 1 1 calc R U . . .
C89 C 0.1879(2) 0.36188(19) 0.42328(17) 0.0271(9) Uani 1 1 d . . . . .
H89 H 0.206780 0.341127 0.444769 0.032 Uiso 1 1 calc R U . . .
C90 C 0.2106(2) 0.3324(2) 0.32237(19) 0.0399(11) Uani 1 1 d . . . . .
H90A H 0.209417 0.295100 0.330398 0.060 Uiso 1 1 calc R U . . .
H90B H 0.240573 0.350022 0.304398 0.060 Uiso 1 1 calc R U . . .
H90C H 0.166017 0.320415 0.300034 0.060 Uiso 1 1 calc R U . . .
C91 C 0.3274(2) 0.4166(2) 0.4237(2) 0.0437(12) Uani 1 1 d . . . . .
H91A H 0.345303 0.448943 0.456166 0.066 Uiso 1 1 calc R U . . .
H91B H 0.355091 0.433418 0.403867 0.066 Uiso 1 1 calc R U . . .
H91C H 0.327190 0.379636 0.431652 0.066 Uiso 1 1 calc R U . . .
C92 C 0.2437(2) 0.4626(2) 0.3650(2) 0.0429(12) Uani 1 1 d . . . . .
H92A H 0.198479 0.452180 0.346988 0.064 Uiso 1 1 calc R U . . .
H92B H 0.267423 0.473416 0.341711 0.064 Uiso 1 1 calc R U . . .
H92C H 0.266625 0.498538 0.395922 0.064 Uiso 1 1 calc R U . . .
C93 C 0.2856(3) 0.4906(2) 0.5111(2) 0.0476(13) Uani 1 1 d . . . . .
H93A H 0.310659 0.472680 0.527608 0.071 Uiso 1 1 calc R U . . .
H93B H 0.287024 0.519772 0.537856 0.071 Uiso 1 1 calc R U . . .
H93C H 0.305311 0.513335 0.488440 0.071 Uiso 1 1 calc R U . . .
C94 C 0.1537(3) 0.4631(2) 0.4409(2) 0.0421(12) Uani 1 1 d . . . . .
H94A H 0.179367 0.491942 0.424125 0.063 Uiso 1 1 calc R U . . .
H94B H 0.149000 0.486653 0.467570 0.063 Uiso 1 1 calc R U . . .
H94C H 0.109726 0.430569 0.414836 0.063 Uiso 1 1 calc R U . . .
C95 C 0.1656(2) 0.3911(2) 0.52097(18) 0.0386(11) Uani 1 1 d . . . . .
H95A H 0.118495 0.357906 0.503819 0.058 Uiso 1 1 calc R U . . .
H95B H 0.171364 0.424377 0.546992 0.058 Uiso 1 1 calc R U . . .
H95C H 0.190405 0.373262 0.537967 0.058 Uiso 1 1 calc R U . . .
C96 C 0.35264(19) 0.42281(19) 0.24593(16) 0.0264(9) Uani 1 1 d . . . . .
C97 C 0.3686(2) 0.3847(2) 0.24896(17) 0.0280(9) Uani 1 1 d . . . . .
C98 C 0.3058(2) 0.2436(2) 0.17651(18) 0.0315(10) Uani 1 1 d . . . . .
H98 H 0.317027 0.210660 0.174691 0.038 Uiso 1 1 calc R U . . .
C99 C 0.3447(3) 0.2514(3) 0.0834(2) 0.0541(14) Uani 1 1 d . . . . .
H99A H 0.389488 0.284341 0.107910 0.081 Uiso 1 1 calc R U . . .
H99B H 0.336448 0.260390 0.049841 0.081 Uiso 1 1 calc R U . . .
H99C H 0.340387 0.210445 0.079071 0.081 Uiso 1 1 calc R U . . .
C100 C 0.2788(3) 0.3214(3) 0.1064(2) 0.0513(14) Uani 1 1 d . . . . .
H10A H 0.240964 0.316251 0.113850 0.077 Uiso 1 1 calc R U . . .
H10B H 0.273608 0.326873 0.071666 0.077 Uiso 1 1 calc R U . . .
H10C H 0.319693 0.358527 0.132184 0.077 Uiso 1 1 calc R U . . .
C101 C 0.1998(3) 0.1808(3) 0.0633(2) 0.0529(14) Uani 1 1 d . . . . .
H10M H 0.198997 0.141748 0.063902 0.079 Uiso 1 1 calc R U . . .
H10N H 0.191759 0.185219 0.028116 0.079 Uiso 1 1 calc R U . . .
H10O H 0.165322 0.179467 0.073975 0.079 Uiso 1 1 calc R U . . .
C102 C 0.1839(2) 0.2456(2) 0.1820(2) 0.0443(12) Uani 1 1 d . . . . .
H10G H 0.211758 0.291689 0.194379 0.067 Uiso 1 1 calc R U . . .
H10H H 0.150940 0.230478 0.197692 0.067 Uiso 1 1 calc R U . . .
H10I H 0.161250 0.232091 0.144146 0.067 Uiso 1 1 calc R U . . .
C103 C 0.2711(3) 0.2320(2) 0.2728(2) 0.0435(12) Uani 1 1 d . . . . .
H10P H 0.304588 0.221310 0.284324 0.065 Uiso 1 1 calc R U . . .
H10Q H 0.235394 0.208188 0.284444 0.065 Uiso 1 1 calc R U . . .
H10R H 0.291432 0.277279 0.287593 0.065 Uiso 1 1 calc R U . . .
C104 C 0.1828(2) 0.1232(2) 0.1755(2) 0.0447(12) Uani 1 1 d . . . . .
H10Y H 0.162888 0.110633 0.137510 0.067 Uiso 1 1 calc R U . . .
HR H 0.147691 0.107754 0.189027 0.067 Uiso 1 1 calc R U . . .
HS H 0.209582 0.105182 0.186849 0.067 Uiso 1 1 calc R U . . .
C105 C 0.4460(2) 0.30284(19) 0.28613(17) 0.0273(9) Uani 1 1 d . . . . .
H105 H 0.490262 0.334145 0.286574 0.033 Uiso 1 1 calc R U . . .
C106 C 0.4334(3) 0.3821(2) 0.37158(19) 0.0392(11) Uani 1 1 d . . . . .
H10S H 0.448248 0.415070 0.354207 0.059 Uiso 1 1 calc R U . . .
H10T H 0.452718 0.401450 0.409169 0.059 Uiso 1 1 calc R U . . .
H10U H 0.384985 0.358463 0.359223 0.059 Uiso 1 1 calc R U . . .
C107 C 0.4179(3) 0.2590(2) 0.38245(19) 0.0415(12) Uani 1 1 d . . . . .
H10J H 0.369860 0.239166 0.365947 0.062 Uiso 1 1 calc R U . . .
H10K H 0.432444 0.274469 0.420090 0.062 Uiso 1 1 calc R U . . .
H10L H 0.429362 0.228108 0.374730 0.062 Uiso 1 1 calc R U . . .
C108 C 0.5517(2) 0.3708(2) 0.3966(2) 0.0423(12) Uani 1 1 d . . . . .
H10V H 0.566080 0.340922 0.397885 0.063 Uiso 1 1 calc R U . . .
H10W H 0.560906 0.391630 0.431904 0.063 Uiso 1 1 calc R U . . .
H10X H 0.575793 0.402468 0.380886 0.063 Uiso 1 1 calc R U . . .
C109 C 0.3627(2) 0.1549(2) 0.2595(2) 0.0395(11) Uani 1 1 d . . . . .
H10D H 0.366063 0.118028 0.252670 0.059 Uiso 1 1 calc R U . . .
H10E H 0.325588 0.149562 0.230614 0.059 Uiso 1 1 calc R U . . .
H10F H 0.355419 0.159111 0.291690 0.059 Uiso 1 1 calc R U . . .
C110 C 0.5115(3) 0.2256(3) 0.3133(2) 0.0509(13) Uani 1 1 d . . . . .
H11J H 0.553924 0.261748 0.316685 0.076 Uiso 1 1 calc R U . . .
H11K H 0.508640 0.186453 0.300356 0.076 Uiso 1 1 calc R U . . .
H11L H 0.508215 0.227555 0.347248 0.076 Uiso 1 1 calc R U . . .
C111 C 0.4491(3) 0.2145(2) 0.2022(2) 0.0444(12) Uani 1 1 d . . . . .
H11D H 0.418121 0.220417 0.176312 0.067 Uiso 1 1 calc R U . . .
H11E H 0.438777 0.171522 0.190964 0.067 Uiso 1 1 calc R U . . .
H11F H 0.494410 0.244761 0.206009 0.067 Uiso 1 1 calc R U . . .
C112 C 0.4343(2) 0.5624(2) 0.26019(17) 0.0282(9) Uani 1 1 d . . . . .
C113 C 0.4910(2) 0.6045(2) 0.28667(18) 0.0336(10) Uani 1 1 d . . . . .
C114 C 0.6425(7) 0.7443(7) 0.3283(3) 0.035(2) Uani 0.804(10) 1 d . . P C 1
H114 H 0.670832 0.726223 0.334107 0.042 Uiso 0.804(10) 1 calc R U P C 1
C115 C 0.5541(4) 0.6863(6) 0.2063(3) 0.082(4) Uani 0.804(10) 1 d . . P C 1
H11G H 0.543553 0.645615 0.212497 0.123 Uiso 0.804(10) 1 calc R U P C 1
H11H H 0.558926 0.686791 0.172962 0.123 Uiso 0.804(10) 1 calc R U P C 1
H11I H 0.518340 0.692795 0.205620 0.123 Uiso 0.804(10) 1 calc R U P C 1
C116 C 0.6987(6) 0.7462(4) 0.2429(5) 0.054(2) Uani 0.804(10) 1 d . . P C 1
H11M H 0.742573 0.775834 0.270327 0.080 Uiso 0.804(10) 1 calc R U P C 1
H11N H 0.697945 0.756458 0.210097 0.080 Uiso 0.804(10) 1 calc R U P C 1
H11O H 0.689035 0.703179 0.239023 0.080 Uiso 0.804(10) 1 calc R U P C 1
C117 C 0.6466(6) 0.8295(6) 0.2529(4) 0.076(4) Uani 0.804(10) 1 d . . P C 1
H11A H 0.617605 0.837304 0.265290 0.115 Uiso 0.804(10) 1 calc R U P C 1
H11B H 0.635644 0.828179 0.216182 0.115 Uiso 0.804(10) 1 calc R U P C 1
H11C H 0.692831 0.863448 0.273180 0.115 Uiso 0.804(10) 1 calc R U P C 1
C118 C 0.7811(4) 0.8688(3) 0.3739(4) 0.055(2) Uani 0.804(10) 1 d . . P C 1
H11P H 0.800608 0.843286 0.373490 0.083 Uiso 0.804(10) 1 calc R U P C 1
H11Q H 0.811133 0.907013 0.403360 0.083 Uiso 0.804(10) 1 calc R U P C 1
H11R H 0.774065 0.880501 0.341515 0.083 Uiso 0.804(10) 1 calc R U P C 1
C119 C 0.6655(4) 0.8736(4) 0.3835(3) 0.043(2) Uani 0.804(10) 1 d . . P C 1
H11S H 0.658230 0.885743 0.351332 0.065 Uiso 0.804(10) 1 calc R U P C 1
H11T H 0.696944 0.911534 0.413059 0.065 Uiso 0.804(10) 1 calc R U P C 1
H11U H 0.623400 0.850336 0.387774 0.065 Uiso 0.804(10) 1 calc R U P C 1
C120 C 0.7218(4) 0.8073(4) 0.4448(3) 0.049(2) Uani 0.804(10) 1 d . . P C 1
H12M H 0.681517 0.782559 0.451131 0.074 Uiso 0.804(10) 1 calc R U P C 1
H12N H 0.751835 0.847575 0.472044 0.074 Uiso 0.804(10) 1 calc R U P C 1
H12O H 0.743672 0.783880 0.444964 0.074 Uiso 0.804(10) 1 calc R U P C 1
C121 C 0.5345(2) 0.7103(2) 0.38771(18) 0.0353(10) Uani 1 1 d . . . . .
H121 H 0.573483 0.752761 0.410194 0.042 Uiso 1 1 calc R U . . .
C122 C 0.4785(3) 0.7428(3) 0.2878(2) 0.0461(13) Uani 1 1 d . . . . .
H12P H 0.471946 0.705974 0.265687 0.069 Uiso 1 1 calc R U . . .
H12Q H 0.444666 0.751196 0.269871 0.069 Uiso 1 1 calc R U . . .
H12R H 0.522471 0.779554 0.295250 0.069 Uiso 1 1 calc R U . . .
C123 C 0.4842(3) 0.7992(3) 0.3903(2) 0.0515(14) Uani 1 1 d . . . . .
H12G H 0.484068 0.794105 0.424345 0.077 Uiso 1 1 calc R U . . .
H12H H 0.448539 0.805310 0.372603 0.077 Uiso 1 1 calc R U . . .
H12I H 0.526837 0.835913 0.394711 0.077 Uiso 1 1 calc R U . . .
C124 C 0.3837(2) 0.6608(3) 0.3316(2) 0.0455(12) Uani 1 1 d . . . . .
H12S H 0.377314 0.621912 0.313014 0.068 Uiso 1 1 calc R U . . .
H12T H 0.353719 0.670508 0.309043 0.068 Uiso 1 1 calc R U . . .
H12U H 0.374324 0.655188 0.362856 0.068 Uiso 1 1 calc R U . . .
C125 C 0.4773(3) 0.6979(3) 0.4742(2) 0.0608(16) Uani 1 1 d . . . . .
H12D H 0.510888 0.742249 0.493240 0.091 Uiso 1 1 calc R U . . .
H12E H 0.466631 0.673701 0.498855 0.091 Uiso 1 1 calc R U . . .
H12F H 0.437329 0.694315 0.450918 0.091 Uiso 1 1 calc R U . . .
C126 C 0.4470(3) 0.5794(3) 0.4020(2) 0.0566(15) Uani 1 1 d . . . . .
H12V H 0.402753 0.572685 0.388715 0.085 Uiso 1 1 calc R U . . .
H12W H 0.449303 0.555539 0.427091 0.085 Uiso 1 1 calc R U . . .
H12X H 0.455861 0.565125 0.373186 0.085 Uiso 1 1 calc R U . . .
C127 C 0.5862(3) 0.6744(3) 0.4837(2) 0.0530(14) Uani 1 1 d . . . . .
H12J H 0.606790 0.659792 0.465545 0.079 Uiso 1 1 calc R U . . .
H12K H 0.573376 0.649085 0.507236 0.079 Uiso 1 1 calc R U . . .
H12L H 0.617804 0.718776 0.503704 0.079 Uiso 1 1 calc R U . . .
C128 C 0.3110(3) 0.9772(3) 0.1759(2) 0.0514(14) Uani 1 1 d . . . . .
H H 0.281814 0.985461 0.187605 0.077 Uiso 0.820(3) 1 calc R U P A 1
H12Y H 0.294850 0.966665 0.137952 0.077 Uiso 0.820(3) 1 calc R U P A 1
HA H 0.355972 1.014828 0.191009 0.077 Uiso 0.820(3) 1 calc R U P A 1
HB H 0.345738 1.020546 0.197069 0.077 Uiso 0.180(3) 1 calc R U P A 2
HC H 0.267541 0.970838 0.170052 0.077 Uiso 0.180(3) 1 calc R U P A 2
HD H 0.314754 0.969699 0.142454 0.077 Uiso 0.180(3) 1 calc R U P A 2
C129 C 0.2268(4) 0.8471(4) 0.1712(4) 0.054(2) Uani 0.820(3) 1 d . . P A 1
H12A H 0.209559 0.834068 0.133204 0.081 Uiso 0.820(3) 1 calc R U P A 1
H12B H 0.200520 0.860364 0.182573 0.081 Uiso 0.820(3) 1 calc R U P A 1
H12C H 0.224040 0.811658 0.184132 0.081 Uiso 0.820(3) 1 calc R U P A 1
C130 C 0.3345(3) 0.9341(3) 0.2680(2) 0.0526(14) Uani 1 1 d . . . . .
H13O H 0.383213 0.963119 0.284056 0.063 Uiso 0.820(3) 1 calc R U P A 1
H13P H 0.324407 0.895239 0.278566 0.063 Uiso 0.820(3) 1 calc R U P A 1
H13Q H 0.383124 0.954480 0.284028 0.063 Uiso 0.180(3) 1 calc R U P A 2
H13R H 0.316348 0.892343 0.274559 0.063 Uiso 0.180(3) 1 calc R U P A 2
C131 C 0.3710(4) 1.0478(4) 0.3489(4) 0.051(2) Uani 0.820(3) 1 d . . P A 1
H13F H 0.399990 1.039754 0.374699 0.076 Uiso 0.820(3) 1 calc R U P A 1
H13G H 0.354453 1.068490 0.366308 0.076 Uiso 0.820(3) 1 calc R U P A 1
H13H H 0.396053 1.075273 0.331005 0.076 Uiso 0.820(3) 1 calc R U P A 1
C132 C 0.2373(4) 0.9863(5) 0.2579(4) 0.0435(17) Uani 0.820(3) 1 d D . P A 1
H13S H 0.258860 1.018004 0.241161 0.065 Uiso 0.820(3) 1 calc R U P A 1
H13T H 0.220145 1.001759 0.279244 0.065 Uiso 0.820(3) 1 calc R U P A 1
H13U H 0.200724 0.947059 0.231311 0.065 Uiso 0.820(3) 1 calc R U P A 1
C133 C 0.2526(3) 0.9138(3) 0.3322(3) 0.0404(15) Uani 0.820(3) 1 d . . P A 1
H13D H 0.227032 0.929335 0.342758 0.049 Uiso 0.820(3) 1 calc R U P A 1
H13E H 0.219619 0.874018 0.304007 0.049 Uiso 0.820(3) 1 calc R U P A 1
C134 C 0.3123(4) 0.9543(4) 0.4408(3) 0.0545(19) Uani 0.820(3) 1 d . . P A 1
H13V H 0.273396 0.949448 0.446109 0.082 Uiso 0.820(3) 1 calc R U P A 1
H13W H 0.336237 0.994805 0.433897 0.082 Uiso 0.820(3) 1 calc R U P A 1
H13X H 0.341470 0.953028 0.472030 0.082 Uiso 0.820(3) 1 calc R U P A 1
C135 C 0.3620(3) 0.9006(4) 0.3839(3) 0.0415(16) Uani 0.820(3) 1 d . . P A 1
H13I H 0.387139 0.897718 0.416433 0.062 Uiso 0.820(3) 1 calc R U P A 1
H13J H 0.388718 0.941759 0.379069 0.062 Uiso 0.820(3) 1 calc R U P A 1
H13K H 0.350855 0.867188 0.354824 0.062 Uiso 0.820(3) 1 calc R U P A 1
C136 C -0.1529(3) 0.2530(3) 0.2046(2) 0.0608(16) Uani 1 1 d . . . . .
H13Y H -0.177318 0.249422 0.168905 0.091 Uiso 1 1 calc R U . . .
HE H -0.156821 0.212862 0.206281 0.091 Uiso 1 1 calc R U . . .
HF H -0.106179 0.286283 0.215648 0.091 Uiso 1 1 calc R U . . .
C137 C -0.2721(3) 0.2058(3) 0.2249(2) 0.0543(14) Uani 1 1 d . . . . .
H13A H -0.288097 0.204029 0.253062 0.081 Uiso 1 1 calc R U . . .
H13B H -0.273651 0.166858 0.214160 0.081 Uiso 1 1 calc R U . . .
H13C H -0.300259 0.210489 0.195393 0.081 Uiso 1 1 calc R U . . .
C138 C -0.1423(3) 0.2703(2) 0.3099(2) 0.0468(13) Uani 1 1 d . . . . .
H13Z H -0.151400 0.290490 0.335888 0.056 Uiso 1 1 calc R U . . .
HG H -0.094767 0.298733 0.317002 0.056 Uiso 1 1 calc R U . . .
C139 C -0.1868(3) 0.1841(3) 0.3771(3) 0.0569(16) Uani 1 1 d . . . . .
H13L H -0.160587 0.222903 0.405864 0.085 Uiso 1 1 calc R U . . .
H13M H -0.185827 0.149779 0.389901 0.085 Uiso 1 1 calc R U . . .
H13N H -0.232664 0.173126 0.362158 0.085 Uiso 1 1 calc R U . . .
C140 C -0.2035(3) 0.1231(3) 0.2703(3) 0.0647(18) Uani 1 1 d . . . . .
H14P H -0.249959 0.110166 0.259060 0.097 Uiso 1 1 calc R U . . .
H14Q H -0.198681 0.089354 0.280893 0.097 Uiso 1 1 calc R U . . .
H14R H -0.188912 0.131583 0.241605 0.097 Uiso 1 1 calc R U . . .
C141 C -0.0669(2) 0.2084(2) 0.34912(19) 0.0361(10) Uani 1 1 d . . . . .
H14D H -0.073453 0.167221 0.352320 0.043 Uiso 1 1 calc R U . . .
H14E H -0.052177 0.216143 0.320016 0.043 Uiso 1 1 calc R U . . .
C142 C -0.0081(2) 0.3313(2) 0.4229(2) 0.0398(11) Uani 1 1 d . . . . .
H14S H 0.026555 0.361179 0.456371 0.060 Uiso 1 1 calc R U . . .
H14T H -0.051538 0.314394 0.424756 0.060 Uiso 1 1 calc R U . . .
H14U H -0.005527 0.352921 0.395783 0.060 Uiso 1 1 calc R U . . .
C143 C -0.0094(3) 0.2287(3) 0.4586(2) 0.0442(12) Uani 1 1 d . . . . .
H14J H -0.008798 0.190289 0.451506 0.066 Uiso 1 1 calc R U . . .
H14K H -0.052316 0.217780 0.459440 0.066 Uiso 1 1 calc R U . . .
H14L H 0.025875 0.257479 0.492259 0.066 Uiso 1 1 calc R U . . .
C144 C 0.4573(3) 0.4264(3) 0.1525(3) 0.0623(17) Uani 1 1 d . . . . .
H14V H 0.428597 0.392590 0.119747 0.094 Uiso 1 1 calc R U . . .
H14W H 0.498631 0.457292 0.149909 0.094 Uiso 1 1 calc R U . . .
H14X H 0.434839 0.447186 0.159534 0.094 Uiso 1 1 calc R U . . .
C145 C 0.5288(3) 0.3704(2) 0.1919(2) 0.0465(13) Uani 1 1 d . . . . .
H14A H 0.549125 0.360549 0.222253 0.070 Uiso 1 1 calc R U . . .
H14B H 0.563541 0.404910 0.184839 0.070 Uiso 1 1 calc R U . . .
H14C H 0.502771 0.333046 0.161736 0.070 Uiso 1 1 calc R U . . .
C146 C 0.5278(2) 0.4615(2) 0.2619(2) 0.0410(12) Uani 1 1 d . . . . .
HH H 0.516129 0.443622 0.289774 0.049 Uiso 0.180(3) 1 calc R U P A 2
HI H 0.507643 0.486945 0.255837 0.049 Uiso 0.180(3) 1 calc R U P A 2
H14Y H 0.527841 0.444721 0.292234 0.049 Uiso 0.820(3) 1 calc R U P A 1
HJ H 0.504591 0.484118 0.261524 0.049 Uiso 0.820(3) 1 calc R U P A 1
C147 C 0.6389(4) 0.5401(3) 0.2184(3) 0.053(2) Uani 0.882(13) 1 d . . P D 1
H14M H 0.635025 0.503114 0.199074 0.080 Uiso 0.882(13) 1 calc R U P D 1
H14N H 0.684346 0.576365 0.230158 0.080 Uiso 0.882(13) 1 calc R U P D 1
H14O H 0.608445 0.549432 0.195835 0.080 Uiso 0.882(13) 1 calc R U P D 1
C148 C 0.6716(3) 0.5005(3) 0.3173(4) 0.056(2) Uani 0.882(13) 1 d . . P D 1
H14Z H 0.652246 0.479892 0.340903 0.083 Uiso 0.882(13) 1 calc R U P D 1
HK H 0.715647 0.538162 0.337486 0.083 Uiso 0.882(13) 1 calc R U P D 1
HL H 0.675399 0.471253 0.294843 0.083 Uiso 0.882(13) 1 calc R U P D 1
C149 C 0.6315(2) 0.6000(2) 0.3112(2) 0.0455(13) Uani 1 1 d . . . . .
H14H H 0.600404 0.602084 0.281334 0.055 Uiso 0.180(3) 1 calc R U P A 2
H14I H 0.677010 0.632514 0.315778 0.055 Uiso 0.180(3) 1 calc R U P A 2
H14F H 0.678471 0.631985 0.319165 0.055 Uiso 0.820(3) 1 calc R U P A 1
H14G H 0.605299 0.610341 0.284444 0.055 Uiso 0.820(3) 1 calc R U P A 1
C150 C 0.6988(3) 0.6493(3) 0.4211(2) 0.0557(15) Uani 1 1 d . . . . .
H15P H 0.732796 0.686115 0.415465 0.084 Uiso 1 1 calc R U . . .
H15Q H 0.709431 0.616774 0.421076 0.084 Uiso 1 1 calc R U . . .
H15R H 0.697215 0.661710 0.454619 0.084 Uiso 1 1 calc R U . . .
C151 C 0.5648(3) 0.5441(2) 0.3799(2) 0.0512(14) Uani 1 1 d . . . . .
H15M H 0.558437 0.552814 0.411919 0.077 Uiso 1 1 calc R U . . .
H15N H 0.585543 0.519453 0.383133 0.077 Uiso 1 1 calc R U . . .
H15O H 0.521834 0.520067 0.350584 0.077 Uiso 1 1 calc R U . . .
C152 C 0.4903(17) 0.9777(19) 0.2474(14) 0.0330(14) Uani 0.180(3) 1 d . . P A 2
H152 H 0.465242 0.994163 0.258393 0.040 Uiso 0.180(3) 1 calc R U P A 2
C153 C 0.519(2) 0.9132(13) 0.3210(17) 0.0540(19) Uani 0.180(3) 1 d D . P A 2
H15A H 0.545734 0.918354 0.356516 0.081 Uiso 0.180(3) 1 calc R U P A 2
H15B H 0.472133 0.887456 0.314563 0.081 Uiso 0.180(3) 1 calc R U P A 2
H15C H 0.528871 0.892236 0.296410 0.081 Uiso 0.180(3) 1 calc R U P A 2
C154 C 0.6284(12) 1.016(2) 0.3237(16) 0.073(3) Uani 0.180(3) 1 d D . P A 2
H15G H 0.652475 1.023292 0.360638 0.110 Uiso 0.180(3) 1 calc R U P A 2
H15H H 0.627338 0.981331 0.303049 0.110 Uiso 0.180(3) 1 calc R U P A 2
H15I H 0.650717 1.054023 0.313575 0.110 Uiso 0.180(3) 1 calc R U P A 2
C155 C 0.549(2) 1.0521(16) 0.3653(12) 0.062(2) Uani 0.180(3) 1 d D . P A 2
H15V H 0.578623 1.055258 0.398775 0.093 Uiso 0.180(3) 1 calc R U P A 2
H15W H 0.567968 1.093413 0.358724 0.093 Uiso 0.180(3) 1 calc R U P A 2
H15X H 0.505644 1.038373 0.365989 0.093 Uiso 0.180(3) 1 calc R U P A 2
C156 C 0.569(3) 1.008(3) 0.178(2) 0.059(2) Uani 0.180(3) 1 d . . P A 2
H15S H 0.604925 1.008722 0.204983 0.088 Uiso 0.180(3) 1 calc R U P A 2
H15T H 0.537923 0.964840 0.154578 0.088 Uiso 0.180(3) 1 calc R U P A 2
H15U H 0.588195 1.036249 0.157821 0.088 Uiso 0.180(3) 1 calc R U P A 2
C157 C 0.5852(18) 1.1216(16) 0.2665(16) 0.063(2) Uani 0.180(3) 1 d . . P A 2
H15D H 0.618314 1.118154 0.292604 0.095 Uiso 0.180(3) 1 calc R U P A 2
H15E H 0.607204 1.153318 0.249996 0.095 Uiso 0.180(3) 1 calc R U P A 2
H15F H 0.562166 1.134081 0.283314 0.095 Uiso 0.180(3) 1 calc R U P A 2
C158 C 0.4575(17) 1.0354(18) 0.1634(14) 0.0539(18) Uani 0.180(3) 1 d . . P A 2
H15J H 0.477180 1.068374 0.147105 0.081 Uiso 0.180(3) 1 calc R U P A 2
H15K H 0.430714 0.994090 0.137402 0.081 Uiso 0.180(3) 1 calc R U P A 2
H15L H 0.429473 1.042364 0.177835 0.081 Uiso 0.180(3) 1 calc R U P A 2
C159 C 0.1494(18) 0.8068(17) 0.3786(14) 0.0392(16) Uani 0.180(3) 1 d . . P A 2
H159 H 0.177244 0.853585 0.386116 0.047 Uiso 0.180(3) 1 calc R U P A 2
C160 C 0.099(2) 0.773(2) 0.2655(14) 0.070(2) Uani 0.180(3) 1 d . . P A 2
H16G H 0.062701 0.766122 0.234368 0.104 Uiso 0.180(3) 1 calc R U P A 2
H16H H 0.140930 0.808245 0.267047 0.104 Uiso 0.180(3) 1 calc R U P A 2
H16I H 0.099978 0.735222 0.264087 0.104 Uiso 0.180(3) 1 calc R U P A 2
C161 C 0.073(3) 0.862(2) 0.3255(18) 0.080(3) Uani 0.180(3) 1 d . . P A 2
H16J H 0.065940 0.867744 0.357688 0.119 Uiso 0.180(3) 1 calc R U P A 2
H16K H 0.111800 0.900236 0.326779 0.119 Uiso 0.180(3) 1 calc R U P A 2
H16L H 0.033786 0.852003 0.295918 0.119 Uiso 0.180(3) 1 calc R U P A 2
C162 C 0.003(2) 0.724(3) 0.300(2) 0.074(3) Uani 0.180(3) 1 d . . P A 2
H16V H -0.011883 0.727035 0.328218 0.111 Uiso 0.180(3) 1 calc R U P A 2
H16W H -0.026683 0.721701 0.268007 0.111 Uiso 0.180(3) 1 calc R U P A 2
H16X H 0.004376 0.685056 0.295795 0.111 Uiso 0.180(3) 1 calc R U P A 2
C163 C 0.082(2) 0.8395(19) 0.4409(18) 0.063(2) Uani 0.180(3) 1 d . . P A 2
H16S H 0.106379 0.883564 0.440649 0.094 Uiso 0.180(3) 1 calc R U P A 2
H16T H 0.039397 0.816093 0.410963 0.094 Uiso 0.180(3) 1 calc R U P A 2
H16U H 0.073876 0.837751 0.472972 0.094 Uiso 0.180(3) 1 calc R U P A 2
C164 C 0.0770(19) 0.7245(18) 0.4380(16) 0.0525(18) Uani 0.180(3) 1 d . . P A 2
H16D H 0.099787 0.702440 0.436071 0.079 Uiso 0.180(3) 1 calc R U P A 2
H16E H 0.069046 0.724610 0.470153 0.079 Uiso 0.180(3) 1 calc R U P A 2
H16F H 0.034567 0.702952 0.408145 0.079 Uiso 0.180(3) 1 calc R U P A 2
C165 C 0.2034(18) 0.8580(18) 0.4982(15) 0.0507(18) Uani 0.180(3) 1 d . . P A 2
H16A H 0.234839 0.844656 0.501734 0.076 Uiso 0.180(3) 1 calc R U P A 2
H16B H 0.224114 0.901651 0.496725 0.076 Uiso 0.180(3) 1 calc R U P A 2
H16C H 0.190546 0.854905 0.528076 0.076 Uiso 0.180(3) 1 calc R U P A 2
C166 C 0.2264(18) 0.730(2) 0.4258(16) 0.0331(15) Uani 0.180(3) 1 d . . P A 2
H166 H 0.203966 0.732579 0.449510 0.040 Uiso 0.180(3) 1 calc R U P A 2
C167 C 0.1054(16) 0.6323(18) 0.3347(14) 0.0338(14) Uani 0.180(3) 1 d . . P A 2
H16Y H 0.081104 0.646550 0.348178 0.051 Uiso 0.180(3) 1 calc R U P A 2
HM H 0.119759 0.655252 0.310270 0.051 Uiso 0.180(3) 1 calc R U P A 2
HN H 0.076509 0.587036 0.316855 0.051 Uiso 0.180(3) 1 calc R U P A 2
C168 C 0.144(2) 0.603(2) 0.4334(17) 0.0386(17) Uani 0.180(3) 1 d . . P A 2
H16M H 0.128500 0.624268 0.451397 0.058 Uiso 0.180(3) 1 calc R U P A 2
H16N H 0.107066 0.559749 0.413442 0.058 Uiso 0.180(3) 1 calc R U P A 2
H16O H 0.179266 0.601589 0.458873 0.058 Uiso 0.180(3) 1 calc R U P A 2
C169 C 0.314(2) 0.693(2) 0.5039(18) 0.0552(19) Uani 0.180(3) 1 d . . P A 2
H16P H 0.291767 0.687734 0.527947 0.083 Uiso 0.180(3) 1 calc R U P A 2
H16Q H 0.292655 0.652675 0.477775 0.083 Uiso 0.180(3) 1 calc R U P A 2
H16R H 0.360707 0.707781 0.523117 0.083 Uiso 0.180(3) 1 calc R U P A 2
C170 C 0.358(2) 0.8343(18) 0.5170(14) 0.0567(19) Uani 0.180(3) 1 d . . P A 2
H17Y H 0.339641 0.832969 0.543594 0.085 Uiso 0.180(3) 1 calc R U P A 2
HP H 0.404272 0.847044 0.533420 0.085 Uiso 0.180(3) 1 calc R U P A 2
HQ H 0.355392 0.864665 0.498898 0.085 Uiso 0.180(3) 1 calc R U P A 2
C171 C -0.267(3) 0.4410(18) 0.286(2) 0.0457(14) Uani 0.096(3) 1 d D . P B 2
H17M H -0.234242 0.479117 0.314735 0.069 Uiso 0.096(3) 1 calc R U P B 2
H17N H -0.254310 0.445164 0.255639 0.069 Uiso 0.096(3) 1 calc R U P B 2
H17O H -0.310573 0.435419 0.276464 0.069 Uiso 0.096(3) 1 calc R U P B 2
C172 C -0.333(3) 0.302(3) 0.247(2) 0.0509(17) Uani 0.096(3) 1 d D . P B 2
H17S H -0.323469 0.311245 0.216407 0.076 Uiso 0.096(3) 1 calc R U P B 2
H17T H -0.331548 0.265423 0.252790 0.076 Uiso 0.096(3) 1 calc R U P B 2
H17U H -0.376945 0.294282 0.241989 0.076 Uiso 0.096(3) 1 calc R U P B 2
C173 C -0.286(3) 0.357(3) 0.3641(17) 0.0474(15) Uani 0.096(3) 1 d D . P B 2
H17P H -0.251779 0.394269 0.393803 0.071 Uiso 0.096(3) 1 calc R U P B 2
H17Q H -0.329456 0.349283 0.359619 0.071 Uiso 0.096(3) 1 calc R U P B 2
H17R H -0.284059 0.320424 0.370420 0.071 Uiso 0.096(3) 1 calc R U P B 2
C174 C 0.640(3) 0.740(3) 0.3135(19) 0.035(2) Uani 0.196(10) 1 d . . P C 2
H174 H 0.668713 0.722801 0.321320 0.042 Uiso 0.196(10) 1 calc R U P C 2
C175 C 0.624(3) 0.802(3) 0.2283(19) 0.076(4) Uani 0.196(10) 1 d . . P C 2
H17J H 0.613946 0.796989 0.191194 0.115 Uiso 0.196(10) 1 calc R U P C 2
H17K H 0.590121 0.805699 0.236793 0.115 Uiso 0.196(10) 1 calc R U P C 2
H17L H 0.667422 0.839488 0.248617 0.115 Uiso 0.196(10) 1 calc R U P C 2
C176 C 0.5348(19) 0.648(3) 0.1954(15) 0.082(4) Uani 0.196(10) 1 d . . P C 2
H17G H 0.529964 0.646799 0.159301 0.123 Uiso 0.196(10) 1 calc R U P C 2
H17H H 0.535576 0.611363 0.202829 0.123 Uiso 0.196(10) 1 calc R U P C 2
H17I H 0.497507 0.647455 0.200546 0.123 Uiso 0.196(10) 1 calc R U P C 2
C177 C 0.693(3) 0.724(2) 0.242(3) 0.054(2) Uani 0.196(10) 1 d . . P C 2
H17V H 0.690774 0.718310 0.206785 0.080 Uiso 0.196(10) 1 calc R U P C 2
H17W H 0.734473 0.763664 0.264978 0.080 Uiso 0.196(10) 1 calc R U P C 2
H17X H 0.691415 0.688920 0.254637 0.080 Uiso 0.196(10) 1 calc R U P C 2
C178 C 0.721(2) 0.8136(18) 0.4235(13) 0.049(2) Uani 0.196(10) 1 d . . P C 2
H17D H 0.750520 0.856917 0.446300 0.074 Uiso 0.196(10) 1 calc R U P C 2
H17E H 0.682860 0.791306 0.433142 0.074 Uiso 0.196(10) 1 calc R U P C 2
H17F H 0.744845 0.791914 0.427317 0.074 Uiso 0.196(10) 1 calc R U P C 2
C179 C 0.7702(17) 0.8588(16) 0.3448(18) 0.055(2) Uani 0.196(10) 1 d . . P C 2
H17A H 0.756255 0.860096 0.308805 0.083 Uiso 0.196(10) 1 calc R U P C 2
H17B H 0.799227 0.901858 0.368124 0.083 Uiso 0.196(10) 1 calc R U P C 2
H17C H 0.794120 0.837148 0.349174 0.083 Uiso 0.196(10) 1 calc R U P C 2
C180 C 0.657(2) 0.863(2) 0.3624(16) 0.043(2) Uani 0.196(10) 1 d . . P C 2
H18A H 0.640015 0.865923 0.327461 0.065 Uiso 0.196(10) 1 calc R U P C 2
H18B H 0.620765 0.842612 0.374276 0.065 Uiso 0.196(10) 1 calc R U P C 2
H18C H 0.690873 0.904937 0.386209 0.065 Uiso 0.196(10) 1 calc R U P C 2
C181 C 0.235(2) 0.862(2) 0.1901(19) 0.054(2) Uani 0.180(3) 1 d . . P A 2
H18J H 0.216332 0.844857 0.152216 0.081 Uiso 0.180(3) 1 calc R U P A 2
H18K H 0.226714 0.827348 0.205942 0.081 Uiso 0.180(3) 1 calc R U P A 2
H18L H 0.213227 0.882510 0.199571 0.081 Uiso 0.180(3) 1 calc R U P A 2
C182 C 0.393(2) 1.054(2) 0.363(2) 0.051(2) Uani 0.180(3) 1 d . . P A 2
H18X H 0.423543 1.044035 0.385223 0.076 Uiso 0.180(3) 1 calc R U P A 2
H18Y H 0.414474 1.080849 0.343510 0.076 Uiso 0.180(3) 1 calc R U P A 2
HO H 0.381578 1.075758 0.385255 0.076 Uiso 0.180(3) 1 calc R U P A 2
C183 C 0.253(2) 0.989(3) 0.273(2) 0.0435(17) Uani 0.180(3) 1 d D . P A 2
H18R H 0.215113 0.946773 0.250875 0.065 Uiso 0.180(3) 1 calc R U P A 2
H18S H 0.238014 1.009145 0.292681 0.065 Uiso 0.180(3) 1 calc R U P A 2
H18T H 0.270910 1.014236 0.250936 0.065 Uiso 0.180(3) 1 calc R U P A 2
C184 C 0.2813(17) 0.9266(15) 0.3582(13) 0.0404(15) Uani 0.180(3) 1 d . . P A 2
H18P H 0.265925 0.947560 0.377315 0.049 Uiso 0.180(3) 1 calc R U P A 2
H18Q H 0.240803 0.888381 0.332100 0.049 Uiso 0.180(3) 1 calc R U P A 2
C185 C 0.347(2) 0.9612(18) 0.4613(14) 0.0545(19) Uani 0.180(3) 1 d . . P A 2
H18U H 0.369214 0.952506 0.491371 0.082 Uiso 0.180(3) 1 calc R U P A 2
H18V H 0.377576 1.002508 0.458926 0.082 Uiso 0.180(3) 1 calc R U P A 2
H18W H 0.309011 0.961085 0.465360 0.082 Uiso 0.180(3) 1 calc R U P A 2
C186 C 0.3892(18) 0.906(2) 0.3938(16) 0.0415(16) Uani 0.180(3) 1 d . . P A 2
H18G H 0.408222 0.889933 0.419380 0.062 Uiso 0.180(3) 1 calc R U P A 2
H18H H 0.376310 0.881449 0.358721 0.062 Uiso 0.180(3) 1 calc R U P A 2
H18I H 0.422036 0.950396 0.399106 0.062 Uiso 0.180(3) 1 calc R U P A 2
C187 C 0.668(3) 0.502(3) 0.349(3) 0.056(2) Uani 0.118(13) 1 d . . P D 2
H18M H 0.656795 0.459215 0.335181 0.083 Uiso 0.118(13) 1 calc R U P D 2
H18N H 0.715750 0.531707 0.360062 0.083 Uiso 0.118(13) 1 calc R U P D 2
H18O H 0.655783 0.503753 0.379128 0.083 Uiso 0.118(13) 1 calc R U P D 2
C188 C 0.651(3) 0.537(3) 0.244(3) 0.053(2) Uani 0.118(13) 1 d . . P D 2
H18D H 0.649561 0.499825 0.229122 0.080 Uiso 0.118(13) 1 calc R U P D 2
H18E H 0.622760 0.545160 0.217498 0.080 Uiso 0.118(13) 1 calc R U P D 2
H18F H 0.696459 0.573745 0.258312 0.080 Uiso 0.118(13) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 1 0.0934
2 5 -1 0.0934
-1 2 5 0.0942
1 -2 -5 0.0942
3 -5 4 0.1880
-3 5 -4 0.1880
-3 5 2 0.1508
3 -5 -2 0.1508
-4 -1 5 0.0951
4 1 -5 0.0951
-5 1 2 0.1686
5 -2 -2 0.1373
-2 0 -5 0.1403
2 0 5 0.1403
0 -2 5 0.1418
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
C128 P1 Al1 119.9(3) . . ?
C128 P1 C130 105.2(3) . . ?
C129 P1 Al1 118.8(3) . . ?
C129 P1 C128 106.2(4) . . ?
C129 P1 C130 103.7(4) . . ?
C130 P1 Al1 100.7(2) . . ?
C128 P1B Al1B 113.4(10) . . ?
C130 P1B Al1B 107.6(10) . . ?
C130 P1B C128 114.9(9) . . ?
C130 P1B C181 97.6(19) . . ?
C181 P1B Al1B 128.4(17) . . ?
C181 P1B C128 94(2) . . ?
C133 P2 Al2 101.6(2) . . ?
C133 P2 C135 106.4(3) . . ?
C134 P2 Al2 123.6(3) . . ?
C134 P2 C133 102.1(3) . . ?
C134 P2 C135 105.8(4) . . ?
C135 P2 Al2 115.1(3) . . ?
C184 P2B Al2B 102.1(12) . . ?
C184 P2B C185 98.4(17) . . ?
C184 P2B C186 111.8(18) . . ?
C185 P2B Al2B 120.3(14) . . ?
C186 P2B Al2B 115.5(14) . . ?
C186 P2B C185 107(2) . . ?
C136 P3 Al3 115.6(2) . . ?
C137 P3 Al3 123.2(2) . . ?
C137 P3 C136 104.7(3) . . ?
C138 P3 Al3 100.70(17) . . ?
C138 P3 C136 103.5(3) . . ?
C138 P3 C137 107.0(3) . . ?
C141 P4 Al4 100.18(15) . . ?
C141 P4 C143 103.1(2) . . ?
C142 P4 Al4 115.79(17) . . ?
C142 P4 C141 107.9(2) . . ?
C142 P4 C143 103.3(2) . . ?
C143 P4 Al4 124.87(17) . . ?
C144 P5 Al5 121.8(2) . . ?
C144 P5 C146 104.0(3) . . ?
C145 P5 Al5 117.44(18) . . ?
C145 P5 C144 103.8(3) . . ?
C145 P5 C146 106.1(2) . . ?
C146 P5 Al5 102.08(17) . . ?
C149 P6 Al6 99.53(17) . . ?
C149 P6 C150 102.7(3) . . ?
C149 P6 C151 108.2(3) . . ?
C150 P6 Al6 125.51(19) . . ?
C151 P6 Al6 116.1(2) . . ?
C151 P6 C150 103.0(3) . . ?
C34 Si1 C35 110.9(3) . . ?
C34 Si1 C36 111.8(3) . . ?
C34 Si1 C37 113.2(3) . . ?
C35 Si1 C36 109.2(3) . . ?
C35 Si1 C37 104.6(3) . . ?
C36 Si1 C37 106.7(3) . . ?
C34 Si2 C39 110.9(3) . . ?
C34 Si2 C40 112.5(3) . . ?
C38 Si2 C34 113.5(3) . . ?
C38 Si2 C39 104.4(4) . . ?
C38 Si2 C40 108.8(4) . . ?
C39 Si2 C40 106.3(4) . . ?
C41 Si3 C42 114.1(4) . . ?
C41 Si3 C43 116.1(3) . . ?
C41 Si3 C44 108.4(4) . . ?
C42 Si3 C44 103.8(4) . . ?
C43 Si3 C42 107.6(4) . . ?
C43 Si3 C44 105.7(4) . . ?
C152 Si3B C153 105(2) . . ?
C152 Si3B C154 115.3(19) . . ?
C152 Si3B C155 120(2) . . ?
C153 Si3B C154 90(2) . . ?
C155 Si3B C153 118.2(19) . . ?
C155 Si3B C154 105(2) . . ?
C45 Si4 C41 116.9(3) . . ?
C45 Si4 C46 105.4(5) . . ?
C45 Si4 C47 105.7(4) . . ?
C46 Si4 C41 111.0(3) . . ?
C47 Si4 C41 112.6(3) . . ?
C47 Si4 C46 104.3(4) . . ?
C152 Si4B C156 100.4(19) . . ?
C152 Si4B C157 107.1(17) . . ?
C157 Si4B C156 110(2) . . ?
C158 Si4B C152 114.9(16) . . ?
C158 Si4B C156 108(2) . . ?
C158 Si4B C157 115.5(19) . . ?
C50 Si5 C52 109.5(4) . . ?
C50 Si5 C53 112.7(4) . . ?
C51 Si5 C50 114.2(3) . . ?
C51 Si5 C52 104.3(5) . . ?
C51 Si5 C53 105.9(5) . . ?
C52 Si5 C53 109.8(5) . . ?
C159 Si5B C161 106(2) . . ?
C159 Si5B C162 117(2) . . ?
C160 Si5B C159 115(2) . . ?
C160 Si5B C161 117(2) . . ?
C160 Si5B C162 99(3) . . ?
C162 Si5B C161 102(3) . . ?
C54 Si6 C50 112.9(3) . . ?
C55 Si6 C50 115.6(3) . . ?
C55 Si6 C54 105.6(4) . . ?
C56 Si6 C50 109.1(3) . . ?
C56 Si6 C54 104.9(4) . . ?
C56 Si6 C55 108.0(4) . . ?
C163 Si6B C159 115.1(18) . . ?
C163 Si6B C164 104.7(18) . . ?
C163 Si6B C165 100(2) . . ?
C164 Si6B C159 110.2(18) . . ?
C164 Si6B C165 114.7(18) . . ?
C165 Si6B C159 111.9(17) . . ?
C57 Si7 C58 112.2(3) . . ?
C57 Si7 C59 110.1(4) . . ?
C57 Si7 C60 114.2(3) . . ?
C58 Si7 C60 107.8(3) . . ?
C59 Si7 C58 105.2(3) . . ?
C59 Si7 C60 106.7(4) . . ?
C60 Si7B C166 120.5(18) . . ?
C60 Si7B C167 97.6(17) . . ?
C60 Si7B C168 118(2) . . ?
C166 Si7B C168 104(2) . . ?
C167 Si7B C166 109.7(19) . . ?
C167 Si7B C168 106(2) . . ?
C57 Si8 C61 115.1(4) . . ?
C57 Si8 C62 113.5(3) . . ?
C57 Si8 C63 110.8(4) . . ?
C62 Si8 C61 104.8(3) . . ?
C63 Si8 C61 102.4(4) . . ?
C63 Si8 C62 109.5(3) . . ?
C62 Si8B C166 100.3(15) . . ?
C62 Si8B C169 111.6(15) . . ?
C62 Si8B C170 102.8(15) . . ?
C166 Si8B C169 115(2) . . ?
C166 Si8B C170 115.2(19) . . ?
C170 Si8B C169 111(2) . . ?
C66 Si9 C68 113.6(3) . . ?
C66 Si9 C69 110.8(3) . . ?
C67 Si9 C66 112.6(3) . . ?
C67 Si9 C68 106.0(4) . . ?
C67 Si9 C69 108.6(4) . . ?
C68 Si9 C69 104.8(4) . . ?
C66 Si10 C70 112.7(2) . . ?
C66 Si10 C71 111.9(3) . . ?
C66 Si10 C72 111.3(3) . . ?
C70 Si10 C71 105.9(3) . . ?
C70 Si10 C72 106.0(3) . . ?
C72 Si10 C71 108.7(3) . . ?
C73 Si11 C76 110.9(3) . . ?
C74 Si11 C73 113.1(2) . . ?
C74 Si11 C76 106.5(3) . . ?
C75 Si11 C73 113.6(2) . . ?
C75 Si11 C74 107.5(2) . . ?
C75 Si11 C76 104.7(3) . . ?
C73 Si12 C77 112.6(3) . . ?
C73 Si12 C78 111.1(3) . . ?
C73 Si12 C79 115.0(2) . . ?
C78 Si12 C77 106.0(3) . . ?
C78 Si12 C79 106.3(3) . . ?
C79 Si12 C77 105.3(3) . . ?
C82 Si13 C83 115.8(2) . . ?
C82 Si13 C84 108.9(2) . . ?
C82 Si13 C85 113.8(2) . . ?
C83 Si13 C85 106.0(3) . . ?
C84 Si13 C83 103.5(3) . . ?
C84 Si13 C85 108.1(3) . . ?
C82 Si14 C86 108.7(2) . . ?
C82 Si14 C87 111.6(2) . . ?
C82 Si14 C88 115.6(2) . . ?
C86 Si14 C87 104.5(2) . . ?
C88 Si14 C86 108.0(2) . . ?
C88 Si14 C87 107.7(2) . . ?
C90 Si15 C89 112.2(2) . . ?
C91 Si15 C89 109.4(2) . . ?
C91 Si15 C90 107.0(2) . . ?
C92 Si15 C89 113.5(2) . . ?
C92 Si15 C90 105.8(2) . . ?
C92 Si15 C91 108.6(2) . . ?
C89 Si16 C93 113.8(2) . . ?
C89 Si16 C95 108.9(2) . . ?
C94 Si16 C89 113.0(2) . . ?
C94 Si16 C93 106.6(2) . . ?
C94 Si16 C95 110.4(2) . . ?
C95 Si16 C93 103.8(2) . . ?
C98 Si17 C99 109.0(2) . . ?
C98 Si17 C100 111.7(2) . . ?
C98 Si17 C101 113.1(2) . . ?
C99 Si17 C101 106.3(3) . . ?
C100 Si17 C99 110.5(3) . . ?
C100 Si17 C101 106.2(3) . . ?
C98 Si18 C104 110.9(2) . . ?
C102 Si18 C98 112.2(2) . . ?
C102 Si18 C104 108.9(2) . . ?
C103 Si18 C98 110.5(2) . . ?
C103 Si18 C102 107.2(2) . . ?
C103 Si18 C104 107.0(3) . . ?
C105 Si19 C107 113.9(2) . . ?
C106 Si19 C105 114.3(2) . . ?
C106 Si19 C107 106.0(2) . . ?
C106 Si19 C108 106.1(2) . . ?
C108 Si19 C105 108.6(2) . . ?
C108 Si19 C107 107.4(2) . . ?
C105 Si20 C109 114.4(2) . . ?
C105 Si20 C110 112.2(2) . . ?
C105 Si20 C111 113.2(2) . . ?
C109 Si20 C110 106.5(2) . . ?
C111 Si20 C109 105.5(2) . . ?
C111 Si20 C110 104.2(3) . . ?
C114 Si21 C115 114.7(5) . . ?
C116 Si21 C114 111.1(6) . . ?
C116 Si21 C115 102.6(5) . . ?
C116 Si21 C117 105.9(4) . . ?
C117 Si21 C114 113.6(6) . . ?
C117 Si21 C115 108.1(5) . . ?
C118 Si22 C114 111.6(5) . . ?
C118 Si22 C119 108.2(4) . . ?
C119 Si22 C114 114.7(5) . . ?
C120 Si22 C114 109.1(4) . . ?
C120 Si22 C118 104.4(4) . . ?
C120 Si22 C119 108.4(4) . . ?
C122 Si23 C121 112.5(2) . . ?
C123 Si23 C121 109.4(2) . . ?
C123 Si23 C122 106.9(3) . . ?
C123 Si23 C124 108.8(3) . . ?
C124 Si23 C121 113.7(2) . . ?
C124 Si23 C122 105.3(2) . . ?
C121 Si24 C125 112.6(3) . . ?
C121 Si24 C126 112.3(2) . . ?
C121 Si24 C127 109.3(2) . . ?
C126 Si24 C125 108.3(3) . . ?
C126 Si24 C127 108.6(3) . . ?
C127 Si24 C125 105.4(3) . . ?
C130 Si25 C132 118.1(4) . . ?
C131 Si25 C130 107.5(4) . . ?
C131 Si25 C132 108.7(4) . . ?
C133 Si25 C130 106.1(3) . . ?
C133 Si25 C131 112.2(4) . . ?
C133 Si25 C132 104.3(4) . . ?
C139 Si26 C138 108.3(3) . . ?
C139 Si26 C140 109.6(3) . . ?
C139 Si26 C141 112.8(3) . . ?
C140 Si26 C138 115.1(3) . . ?
C140 Si26 C141 104.3(3) . . ?
C141 Si26 C138 106.8(2) . . ?
C147 Si27 C146 116.3(3) . . ?
C147 Si27 C149 104.4(3) . . ?
C148 Si27 C146 108.6(3) . . ?
C148 Si27 C147 109.6(4) . . ?
C148 Si27 C149 112.5(3) . . ?
C149 Si27 C146 105.5(3) . . ?
C182 Si28 C130 113(2) . . ?
C182 Si28 C183 117(2) . . ?
C182 Si28 C184 109(2) . . ?
C183 Si28 C130 100(2) . . ?
C183 Si28 C184 109(2) . . ?
C184 Si28 C130 107.6(12) . . ?
C174 Si29 C175 108(3) . . ?
C174 Si29 C176 116(3) . . ?
C174 Si29 C177 99(3) . . ?
C175 Si29 C176 110(2) . . ?
C177 Si29 C175 114(2) . . ?
C177 Si29 C176 110(3) . . ?
C171 Si30 C73 103.5(19) . . ?
C172 Si30 C73 121(3) . . ?
C172 Si30 C171 106(4) . . ?
C172 Si30 C173 111(4) . . ?
C173 Si30 C73 97(2) . . ?
C173 Si30 C171 118(3) . . ?
C146 Si31 C187 114.2(19) . . ?
C149 Si31 C146 108.9(10) . . ?
C149 Si31 C187 119(2) . . ?
C149 Si31 C188 94(2) . . ?
C188 Si31 C146 105(2) . . ?
C188 Si31 C187 113(3) . . ?
C174 Si32 C179 107(2) . . ?
C174 Si32 C180 113(3) . . ?
C178 Si32 C174 117(2) . . ?
C178 Si32 C179 108(2) . . ?
C178 Si32 C180 104(2) . . ?
C180 Si32 C179 109(2) . . ?
C33 Al1 P1 89.7(2) . . ?
C33 Al1 C34 111.2(4) . . ?
C33 Al1 C41 123.5(4) . . ?
C34 Al1 P1 118.8(3) . . ?
C34 Al1 C41 115.6(3) . . ?
C41 Al1 P1 94.0(3) . . ?
C33 Al1B P1B 84.3(11) . . ?
C33 Al1B C34 101.1(14) . . ?
C34 Al1B P1B 116.4(13) . . ?
C152 Al1B P1B 102.3(18) . . ?
C152 Al1B C33 124.9(19) . . ?
C152 Al1B C34 122(2) . . ?
C49 Al2 P2 87.51(17) . . ?
C49 Al2 C50 119.6(3) . . ?
C49 Al2 C57 108.1(3) . . ?
C50 Al2 P2 95.8(2) . . ?
C57 Al2 P2 121.0(2) . . ?
C57 Al2 C50 120.3(3) . . ?
C49 Al2B P2B 94.5(5) . . ?
C159 Al2B P2B 99.6(11) . . ?
C159 Al2B C49 107.4(11) . . ?
C166 Al2B P2B 124.3(12) . . ?
C166 Al2B C49 112.4(13) . . ?
C166 Al2B C159 115.8(16) . . ?
C65 Al3 P3 88.93(14) . . ?
C65 Al3 C66 110.3(2) . . ?
C65 Al3 C73 122.2(2) . . ?
C66 Al3 P3 117.07(18) . . ?
C66 Al3 C73 111.6(2) . . ?
C73 Al3 P3 105.07(16) . . ?
C81 Al4 P4 90.69(13) . . ?
C81 Al4 C82 118.44(19) . . ?
C81 Al4 C89 108.35(18) . . ?
C82 Al4 P4 95.05(14) . . ?
C89 Al4 P4 119.33(13) . . ?
C89 Al4 C82 120.83(18) . . ?
C97 Al5 P5 89.64(14) . . ?
C97 Al5 C98 109.99(18) . . ?
C97 Al5 C105 122.55(18) . . ?
C98 Al5 P5 117.29(14) . . ?
C98 Al5 C105 117.22(18) . . ?
C105 Al5 P5 96.01(13) . . ?
C113 Al6 P6 89.27(14) . . ?
C113 Al6 C174 112.0(15) . . ?
C114 Al6 P6 95.3(4) . . ?
C114 Al6 C113 121.8(3) . . ?
C114 Al6 C121 118.4(4) . . ?
C121 Al6 P6 119.98(15) . . ?
C121 Al6 C113 108.3(2) . . ?
C121 Al6 C174 125.3(19) . . ?
C174 Al6 P6 96(2) . . ?
C2 C1 H1 109.9 . . ?
C9 C1 H1 109.9 . . ?
C9 C1 C2 108.0(3) . . ?
C16 C1 H1 109.9 . . ?
C16 C1 C2 109.7(3) . . ?
C16 C1 C9 109.4(3) . . ?
C3 C2 C1 104.2(3) . . ?
C3 C2 C22 111.4(3) . . ?
C3 C2 C23 113.4(3) . . ?
C22 C2 C1 102.7(3) . . ?
C22 C2 C23 110.5(3) . . ?
C23 C2 C1 114.0(3) . . ?
C4 C3 C2 127.9(4) . . ?
C4 C3 C8 120.1(4) . . ?
C8 C3 C2 112.0(4) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C32 118.2(4) . . ?
C6 C5 C32 123.3(4) . . ?
C5 C6 C48 123.2(4) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 C48 117.5(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C9 111.6(3) . . ?
C7 C8 C3 119.7(4) . . ?
C7 C8 C9 128.5(4) . . ?
C8 C9 C1 103.5(3) . . ?
C8 C9 C26 108.7(3) . . ?
C10 C9 C1 103.0(3) . . ?
C10 C9 C8 113.8(3) . . ?
C10 C9 C26 112.6(3) . . ?
C26 C9 C1 114.9(3) . . ?
C11 C10 C9 127.8(4) . . ?
C11 C10 C15 120.4(4) . . ?
C15 C10 C9 111.7(3) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 C64 119.1(4) . . ?
C13 C12 C64 122.7(4) . . ?
C12 C13 C80 123.4(4) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 C80 117.0(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C16 112.1(4) . . ?
C14 C15 C10 119.4(4) . . ?
C14 C15 C16 128.3(4) . . ?
C15 C16 C1 103.3(3) . . ?
C15 C16 C17 114.3(3) . . ?
C15 C16 C29 110.7(3) . . ?
C17 C16 C1 103.4(3) . . ?
C17 C16 C29 110.7(3) . . ?
C29 C16 C1 114.1(3) . . ?
C18 C17 C16 128.2(4) . . ?
C18 C17 C22 119.8(4) . . ?
C22 C17 C16 111.8(3) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 C96 119.4(4) . . ?
C20 C19 C96 121.2(4) . . ?
C19 C20 C112 124.3(4) . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 C112 117.7(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C2 112.2(3) . . ?
C21 C22 C2 128.2(4) . . ?
C21 C22 C17 119.4(4) . . ?
C2 C23 H23A 108.6 . . ?
C2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C2 114.7(3) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 111.8(4) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 H26A 108.5 . . ?
C9 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C9 115.1(4) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.8(4) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 108.6 . . ?
C16 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C16 114.9(3) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 112.9(4) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C5 168.6(5) . . ?
C32 C33 Al1 156.4(5) . . ?
C32 C33 Al1B 165.5(10) . . ?
Si1 C34 Si2 115.4(3) . . ?
Si1 C34 Al1 117.4(3) . . ?
Si1 C34 Al1B 123.4(9) . . ?
Si1 C34 H34A 103.1 . . ?
Si1 C34 H34 104.1 . . ?
Si2 C34 Al1 110.0(3) . . ?
Si2 C34 Al1B 106.1(9) . . ?
Si2 C34 H34A 103.1 . . ?
Si2 C34 H34 104.1 . . ?
Al1 C34 H34 104.1 . . ?
Al1B C34 H34A 103.1 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 Si4 114.5(3) . . ?
Si3 C41 Al1 120.7(4) . . ?
Si3 C41 H41 100.1 . . ?
Si4 C41 Al1 115.7(3) . . ?
Si4 C41 H41 100.1 . . ?
Al1 C41 H41 100.1 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C6 166.9(5) . . ?
C48 C49 Al2 164.0(4) . . ?
C48 C49 Al2B 155.1(5) . . ?
Si5 C50 Si6 116.5(4) . . ?
Si5 C50 Al2 121.8(4) . . ?
Si5 C50 H50 100.3 . . ?
Si6 C50 Al2 112.3(3) . . ?
Si6 C50 H50 100.3 . . ?
Al2 C50 H50 100.3 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si7 C57 Al2 111.1(4) . . ?
Si7 C57 H57 104.4 . . ?
Si8 C57 Si7 112.6(4) . . ?
Si8 C57 Al2 118.2(4) . . ?
Si8 C57 H57 104.4 . . ?
Al2 C57 H57 104.4 . . ?
Si7 C58 H58A 109.5 . . ?
Si7 C58 H58B 109.5 . . ?
Si7 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si7 C59 H59A 109.5 . . ?
Si7 C59 H59B 109.5 . . ?
Si7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si7 C60 H60A 109.5 . . ?
Si7 C60 H60B 109.5 . . ?
Si7 C60 H60C 109.5 . . ?
Si7B C60 H60D 109.5 . . ?
Si7B C60 H60E 109.5 . . ?
Si7B C60 H60F 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
Si8 C61 H61A 109.5 . . ?
Si8 C61 H61B 109.5 . . ?
Si8 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si8 C62 H62A 109.5 . . ?
Si8 C62 H62B 109.5 . . ?
Si8 C62 H62C 109.5 . . ?
Si8B C62 H62D 109.5 . . ?
Si8B C62 H62E 109.5 . . ?
Si8B C62 H62F 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H62D C62 H62E 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
Si8 C63 H63A 109.5 . . ?
Si8 C63 H63B 109.5 . . ?
Si8 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C12 171.0(4) . . ?
C64 C65 Al3 164.3(4) . . ?
Si9 C66 Al3 118.1(3) . . ?
Si9 C66 H66 104.2 . . ?
Si10 C66 Si9 113.9(3) . . ?
Si10 C66 Al3 110.6(3) . . ?
Si10 C66 H66 104.2 . . ?
Al3 C66 H66 104.2 . . ?
Si9 C67 H67A 109.5 . . ?
Si9 C67 H67B 109.5 . . ?
Si9 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si9 C68 H68A 109.5 . . ?
Si9 C68 H68B 109.5 . . ?
Si9 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si9 C69 H69A 109.5 . . ?
Si9 C69 H69B 109.5 . . ?
Si9 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si10 C70 H70A 109.5 . . ?
Si10 C70 H70B 109.5 . . ?
Si10 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si10 C71 H71A 109.5 . . ?
Si10 C71 H71B 109.5 . . ?
Si10 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si11 C73 Si30 132.7(5) . . ?
Si11 C73 Al3 120.7(2) . . ?
Si11 C73 H73A 91.4 . . ?
Si11 C73 H73 97.1 . . ?
Si12 C73 Si11 113.6(2) . . ?
Si12 C73 Al3 121.2(3) . . ?
Si12 C73 H73 97.1 . . ?
Si30 C73 Al3 106.4(5) . . ?
Si30 C73 H73A 91.4 . . ?
Al3 C73 H73A 91.4 . . ?
Al3 C73 H73 97.1 . . ?
Si11 C74 H74A 109.5 . . ?
Si11 C74 H74B 109.5 . . ?
Si11 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si11 C75 H75A 109.5 . . ?
Si11 C75 H75B 109.5 . . ?
Si11 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si11 C76 H76A 109.5 . . ?
Si11 C76 H76B 109.5 . . ?
Si11 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si12 C77 H77A 109.5 . . ?
Si12 C77 H77B 109.5 . . ?
Si12 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si12 C78 H78A 109.5 . . ?
Si12 C78 H78B 109.5 . . ?
Si12 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si12 C79 H79A 109.5 . . ?
Si12 C79 H79B 109.5 . . ?
Si12 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C13 167.5(4) . . ?
C80 C81 Al4 163.2(4) . . ?
Si13 C82 Al4 120.9(2) . . ?
Si13 C82 H82 100.0 . . ?
Si14 C82 Si13 116.2(2) . . ?
Si14 C82 Al4 114.0(2) . . ?
Si14 C82 H82 100.0 . . ?
Al4 C82 H82 100.0 . . ?
Si13 C83 H83A 109.5 . . ?
Si13 C83 H83B 109.5 . . ?
Si13 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si13 C84 H84A 109.5 . . ?
Si13 C84 H84B 109.5 . . ?
Si13 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si13 C85 H85A 109.5 . . ?
Si13 C85 H85B 109.5 . . ?
Si13 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si14 C86 H86A 109.5 . . ?
Si14 C86 H86B 109.5 . . ?
Si14 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si14 C87 H87A 109.5 . . ?
Si14 C87 H87B 109.5 . . ?
Si14 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si14 C88 H88A 109.5 . . ?
Si14 C88 H88B 109.5 . . ?
Si14 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si15 C89 Al4 111.1(2) . . ?
Si15 C89 H89 104.8 . . ?
Si16 C89 Si15 113.2(2) . . ?
Si16 C89 Al4 116.9(2) . . ?
Si16 C89 H89 104.8 . . ?
Al4 C89 H89 104.8 . . ?
Si15 C90 H90A 109.5 . . ?
Si15 C90 H90B 109.5 . . ?
Si15 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si15 C91 H91A 109.5 . . ?
Si15 C91 H91B 109.5 . . ?
Si15 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si15 C92 H92A 109.5 . . ?
Si15 C92 H92B 109.5 . . ?
Si15 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si16 C93 H93A 109.5 . . ?
Si16 C93 H93B 109.5 . . ?
Si16 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si16 C94 H94A 109.5 . . ?
Si16 C94 H94B 109.5 . . ?
Si16 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si16 C95 H95A 109.5 . . ?
Si16 C95 H95B 109.5 . . ?
Si16 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C19 168.7(4) . . ?
C96 C97 Al5 163.4(4) . . ?
Si17 C98 Si18 115.7(2) . . ?
Si17 C98 Al5 117.7(2) . . ?
Si17 C98 H98 104.3 . . ?
Si18 C98 Al5 108.8(2) . . ?
Si18 C98 H98 104.3 . . ?
Al5 C98 H98 104.3 . . ?
Si17 C99 H99A 109.5 . . ?
Si17 C99 H99B 109.5 . . ?
Si17 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si17 C100 H10A 109.5 . . ?
Si17 C100 H10B 109.5 . . ?
Si17 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si17 C101 H10M 109.5 . . ?
Si17 C101 H10N 109.5 . . ?
Si17 C101 H10O 109.5 . . ?
H10M C101 H10N 109.5 . . ?
H10M C101 H10O 109.5 . . ?
H10N C101 H10O 109.5 . . ?
Si18 C102 H10G 109.5 . . ?
Si18 C102 H10H 109.5 . . ?
Si18 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
Si18 C103 H10P 109.5 . . ?
Si18 C103 H10Q 109.5 . . ?
Si18 C103 H10R 109.5 . . ?
H10P C103 H10Q 109.5 . . ?
H10P C103 H10R 109.5 . . ?
H10Q C103 H10R 109.5 . . ?
Si18 C104 H10Y 109.5 . . ?
Si18 C104 HR 109.5 . . ?
Si18 C104 HS 109.5 . . ?
H10Y C104 HR 109.5 . . ?
H10Y C104 HS 109.5 . . ?
HR C104 HS 109.5 . . ?
Si19 C105 Al5 119.9(2) . . ?
Si19 C105 H105 100.8 . . ?
Si20 C105 Si19 113.9(2) . . ?
Si20 C105 Al5 115.9(2) . . ?
Si20 C105 H105 100.8 . . ?
Al5 C105 H105 100.8 . . ?
Si19 C106 H10S 109.5 . . ?
Si19 C106 H10T 109.5 . . ?
Si19 C106 H10U 109.5 . . ?
H10S C106 H10T 109.5 . . ?
H10S C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
Si19 C107 H10J 109.5 . . ?
Si19 C107 H10K 109.5 . . ?
Si19 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
Si19 C108 H10V 109.5 . . ?
Si19 C108 H10W 109.5 . . ?
Si19 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
Si20 C109 H10D 109.5 . . ?
Si20 C109 H10E 109.5 . . ?
Si20 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
Si20 C110 H11J 109.5 . . ?
Si20 C110 H11K 109.5 . . ?
Si20 C110 H11L 109.5 . . ?
H11J C110 H11K 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
Si20 C111 H11D 109.5 . . ?
Si20 C111 H11E 109.5 . . ?
Si20 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C20 166.1(5) . . ?
C112 C113 Al6 160.3(4) . . ?
Si21 C114 Al6 122.1(6) . . ?
Si21 C114 H114 100.2 . . ?
Si22 C114 Si21 113.2(7) . . ?
Si22 C114 Al6 115.5(4) . . ?
Si22 C114 H114 100.2 . . ?
Al6 C114 H114 100.2 . . ?
Si21 C115 H11G 109.5 . . ?
Si21 C115 H11H 109.5 . . ?
Si21 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
Si21 C116 H11M 109.5 . . ?
Si21 C116 H11N 109.5 . . ?
Si21 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
Si21 C117 H11A 109.5 . . ?
Si21 C117 H11B 109.5 . . ?
Si21 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
Si22 C118 H11P 109.5 . . ?
Si22 C118 H11Q 109.5 . . ?
Si22 C118 H11R 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
Si22 C119 H11S 109.5 . . ?
Si22 C119 H11T 109.5 . . ?
Si22 C119 H11U 109.5 . . ?
H11S C119 H11T 109.5 . . ?
H11S C119 H11U 109.5 . . ?
H11T C119 H11U 109.5 . . ?
Si22 C120 H12M 109.5 . . ?
Si22 C120 H12N 109.5 . . ?
Si22 C120 H12O 109.5 . . ?
H12M C120 H12N 109.5 . . ?
H12M C120 H12O 109.5 . . ?
H12N C120 H12O 109.5 . . ?
Si23 C121 Al6 111.7(2) . . ?
Si23 C121 H121 104.1 . . ?
Si24 C121 Si23 113.4(2) . . ?
Si24 C121 Al6 117.6(2) . . ?
Si24 C121 H121 104.1 . . ?
Al6 C121 H121 104.1 . . ?
Si23 C122 H12P 109.5 . . ?
Si23 C122 H12Q 109.5 . . ?
Si23 C122 H12R 109.5 . . ?
H12P C122 H12Q 109.5 . . ?
H12P C122 H12R 109.5 . . ?
H12Q C122 H12R 109.5 . . ?
Si23 C123 H12G 109.5 . . ?
Si23 C123 H12H 109.5 . . ?
Si23 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si23 C124 H12S 109.5 . . ?
Si23 C124 H12T 109.5 . . ?
Si23 C124 H12U 109.5 . . ?
H12S C124 H12T 109.5 . . ?
H12S C124 H12U 109.5 . . ?
H12T C124 H12U 109.5 . . ?
Si24 C125 H12D 109.5 . . ?
Si24 C125 H12E 109.5 . . ?
Si24 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
Si24 C126 H12V 109.5 . . ?
Si24 C126 H12W 109.5 . . ?
Si24 C126 H12X 109.5 . . ?
H12V C126 H12W 109.5 . . ?
H12V C126 H12X 109.5 . . ?
H12W C126 H12X 109.5 . . ?
Si24 C127 H12J 109.5 . . ?
Si24 C127 H12K 109.5 . . ?
Si24 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
P1 C128 H 109.5 . . ?
P1 C128 H12Y 109.5 . . ?
P1 C128 HA 109.5 . . ?
P1B C128 HB 109.5 . . ?
P1B C128 HC 109.5 . . ?
P1B C128 HD 109.5 . . ?
H C128 H12Y 109.5 . . ?
H C128 HA 109.5 . . ?
H12Y C128 HA 109.5 . . ?
HB C128 HC 109.5 . . ?
HB C128 HD 109.5 . . ?
HC C128 HD 109.5 . . ?
P1 C129 H12A 109.5 . . ?
P1 C129 H12B 109.5 . . ?
P1 C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
P1 C130 Si25 123.9(3) . . ?
P1 C130 H13O 106.4 . . ?
P1 C130 H13P 106.4 . . ?
P1B C130 Si28 140.5(7) . . ?
P1B C130 H13Q 101.9 . . ?
P1B C130 H13R 101.9 . . ?
Si25 C130 H13O 106.4 . . ?
Si25 C130 H13P 106.4 . . ?
Si28 C130 H13Q 101.9 . . ?
Si28 C130 H13R 101.9 . . ?
H13O C130 H13P 106.4 . . ?
H13Q C130 H13R 104.7 . . ?
Si25 C131 H13F 109.5 . . ?
Si25 C131 H13G 109.5 . . ?
Si25 C131 H13H 109.5 . . ?
H13F C131 H13G 109.5 . . ?
H13F C131 H13H 109.5 . . ?
H13G C131 H13H 109.5 . . ?
Si25 C132 H13S 109.5 . . ?
Si25 C132 H13T 109.5 . . ?
Si25 C132 H13U 109.5 . . ?
H13S C132 H13T 109.5 . . ?
H13S C132 H13U 109.5 . . ?
H13T C132 H13U 109.5 . . ?
P2 C133 Si25 127.0(4) . . ?
P2 C133 H13D 105.6 . . ?
P2 C133 H13E 105.6 . . ?
Si25 C133 H13D 105.6 . . ?
Si25 C133 H13E 105.6 . . ?
H13D C133 H13E 106.1 . . ?
P2 C134 H13V 109.5 . . ?
P2 C134 H13W 109.5 . . ?
P2 C134 H13X 109.5 . . ?
H13V C134 H13W 109.5 . . ?
H13V C134 H13X 109.5 . . ?
H13W C134 H13X 109.5 . . ?
P2 C135 H13I 109.5 . . ?
P2 C135 H13J 109.5 . . ?
P2 C135 H13K 109.5 . . ?
H13I C135 H13J 109.5 . . ?
H13I C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
P3 C136 H13Y 109.5 . . ?
P3 C136 HE 109.5 . . ?
P3 C136 HF 109.5 . . ?
H13Y C136 HE 109.5 . . ?
H13Y C136 HF 109.5 . . ?
HE C136 HF 109.5 . . ?
P3 C137 H13A 109.5 . . ?
P3 C137 H13B 109.5 . . ?
P3 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
P3 C138 Si26 125.1(3) . . ?
P3 C138 H13Z 106.0 . . ?
P3 C138 HG 106.0 . . ?
Si26 C138 H13Z 106.0 . . ?
Si26 C138 HG 106.0 . . ?
H13Z C138 HG 106.3 . . ?
Si26 C139 H13L 109.5 . . ?
Si26 C139 H13M 109.5 . . ?
Si26 C139 H13N 109.5 . . ?
H13L C139 H13M 109.5 . . ?
H13L C139 H13N 109.5 . . ?
H13M C139 H13N 109.5 . . ?
Si26 C140 H14P 109.5 . . ?
Si26 C140 H14Q 109.5 . . ?
Si26 C140 H14R 109.5 . . ?
H14P C140 H14Q 109.5 . . ?
H14P C140 H14R 109.5 . . ?
H14Q C140 H14R 109.5 . . ?
P4 C141 Si26 125.4(3) . . ?
P4 C141 H14D 106.0 . . ?
P4 C141 H14E 106.0 . . ?
Si26 C141 H14D 106.0 . . ?
Si26 C141 H14E 106.0 . . ?
H14D C141 H14E 106.3 . . ?
P4 C142 H14S 109.5 . . ?
P4 C142 H14T 109.5 . . ?
P4 C142 H14U 109.5 . . ?
H14S C142 H14T 109.5 . . ?
H14S C142 H14U 109.5 . . ?
H14T C142 H14U 109.5 . . ?
P4 C143 H14J 109.5 . . ?
P4 C143 H14K 109.5 . . ?
P4 C143 H14L 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
P5 C144 H14V 109.5 . . ?
P5 C144 H14W 109.5 . . ?
P5 C144 H14X 109.5 . . ?
H14V C144 H14W 109.5 . . ?
H14V C144 H14X 109.5 . . ?
H14W C144 H14X 109.5 . . ?
P5 C145 H14A 109.5 . . ?
P5 C145 H14B 109.5 . . ?
P5 C145 H14C 109.5 . . ?
H14A C145 H14B 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
P5 C146 Si27 123.5(3) . . ?
P5 C146 Si31 136.3(8) . . ?
P5 C146 HH 103.1 . . ?
P5 C146 HI 103.1 . . ?
P5 C146 H14Y 106.5 . . ?
P5 C146 HJ 106.5 . . ?
Si27 C146 H14Y 106.5 . . ?
Si27 C146 HJ 106.5 . . ?
Si31 C146 HH 103.1 . . ?
Si31 C146 HI 103.1 . . ?
HH C146 HI 105.1 . . ?
H14Y C146 HJ 106.5 . . ?
Si27 C147 H14M 109.5 . . ?
Si27 C147 H14N 109.5 . . ?
Si27 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
Si27 C148 H14Z 109.5 . . ?
Si27 C148 HK 109.5 . . ?
Si27 C148 HL 109.5 . . ?
H14Z C148 HK 109.5 . . ?
H14Z C148 HL 109.5 . . ?
HK C148 HL 109.5 . . ?
P6 C149 Si27 129.1(3) . . ?
P6 C149 H14H 108.9 . . ?
P6 C149 H14I 108.9 . . ?
P6 C149 H14F 105.0 . . ?
P6 C149 H14G 105.0 . . ?
Si27 C149 H14F 105.0 . . ?
Si27 C149 H14G 105.0 . . ?
Si31 C149 P6 113.4(10) . . ?
Si31 C149 H14H 108.9 . . ?
Si31 C149 H14I 108.9 . . ?
H14H C149 H14I 107.7 . . ?
H14F C149 H14G 105.9 . . ?
P6 C150 H15P 109.5 . . ?
P6 C150 H15Q 109.5 . . ?
P6 C150 H15R 109.5 . . ?
H15P C150 H15Q 109.5 . . ?
H15P C150 H15R 109.5 . . ?
H15Q C150 H15R 109.5 . . ?
P6 C151 H15M 109.5 . . ?
P6 C151 H15N 109.5 . . ?
P6 C151 H15O 109.5 . . ?
H15M C151 H15N 109.5 . . ?
H15M C151 H15O 109.5 . . ?
H15N C151 H15O 109.5 . . ?
Si3B C152 Si4B 119(2) . . ?
Si3B C152 Al1B 127(2) . . ?
Si3B C152 H152 92.2 . . ?
Si4B C152 Al1B 112.9(19) . . ?
Si4B C152 H152 92.2 . . ?
Al1B C152 H152 92.2 . . ?
Si3B C153 H15A 109.5 . . ?
Si3B C153 H15B 109.5 . . ?
Si3B C153 H15C 109.5 . . ?
H15A C153 H15B 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
Si3B C154 H15G 109.5 . . ?
Si3B C154 H15H 109.5 . . ?
Si3B C154 H15I 109.5 . . ?
H15G C154 H15H 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
Si3B C155 H15V 109.5 . . ?
Si3B C155 H15W 109.5 . . ?
Si3B C155 H15X 109.5 . . ?
H15V C155 H15W 109.5 . . ?
H15V C155 H15X 109.5 . . ?
H15W C155 H15X 109.5 . . ?
Si4B C156 H15S 109.5 . . ?
Si4B C156 H15T 109.5 . . ?
Si4B C156 H15U 109.5 . . ?
H15S C156 H15T 109.5 . . ?
H15S C156 H15U 109.5 . . ?
H15T C156 H15U 109.5 . . ?
Si4B C157 H15D 109.5 . . ?
Si4B C157 H15E 109.5 . . ?
Si4B C157 H15F 109.5 . . ?
H15D C157 H15E 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
Si4B C158 H15J 109.5 . . ?
Si4B C158 H15K 109.5 . . ?
Si4B C158 H15L 109.5 . . ?
H15J C158 H15K 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
Si5B C159 Si6B 117.1(19) . . ?
Si5B C159 Al2B 124(2) . . ?
Si5B C159 H159 97.2 . . ?
Si6B C159 Al2B 114.5(17) . . ?
Si6B C159 H159 97.2 . . ?
Al2B C159 H159 97.2 . . ?
Si5B C160 H16G 109.5 . . ?
Si5B C160 H16H 109.5 . . ?
Si5B C160 H16I 109.5 . . ?
H16G C160 H16H 109.5 . . ?
H16G C160 H16I 109.5 . . ?
H16H C160 H16I 109.5 . . ?
Si5B C161 H16J 109.5 . . ?
Si5B C161 H16K 109.5 . . ?
Si5B C161 H16L 109.5 . . ?
H16J C161 H16K 109.5 . . ?
H16J C161 H16L 109.5 . . ?
H16K C161 H16L 109.5 . . ?
Si5B C162 H16V 109.5 . . ?
Si5B C162 H16W 109.5 . . ?
Si5B C162 H16X 109.5 . . ?
H16V C162 H16W 109.5 . . ?
H16V C162 H16X 109.5 . . ?
H16W C162 H16X 109.5 . . ?
Si6B C163 H16S 109.5 . . ?
Si6B C163 H16T 109.5 . . ?
Si6B C163 H16U 109.5 . . ?
H16S C163 H16T 109.5 . . ?
H16S C163 H16U 109.5 . . ?
H16T C163 H16U 109.5 . . ?
Si6B C164 H16D 109.5 . . ?
Si6B C164 H16E 109.5 . . ?
Si6B C164 H16F 109.5 . . ?
H16D C164 H16E 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
Si6B C165 H16A 109.5 . . ?
Si6B C165 H16B 109.5 . . ?
Si6B C165 H16C 109.5 . . ?
H16A C165 H16B 109.5 . . ?
H16A C165 H16C 109.5 . . ?
H16B C165 H16C 109.5 . . ?
Si7B C166 Al2B 114(2) . . ?
Si7B C166 H166 104.4 . . ?
Si8B C166 Si7B 113(2) . . ?
Si8B C166 Al2B 115(2) . . ?
Si8B C166 H166 104.4 . . ?
Al2B C166 H166 104.4 . . ?
Si7B C167 H16Y 109.5 . . ?
Si7B C167 HM 109.5 . . ?
Si7B C167 HN 109.5 . . ?
H16Y C167 HM 109.5 . . ?
H16Y C167 HN 109.5 . . ?
HM C167 HN 109.5 . . ?
Si7B C168 H16M 109.5 . . ?
Si7B C168 H16N 109.5 . . ?
Si7B C168 H16O 109.5 . . ?
H16M C168 H16N 109.5 . . ?
H16M C168 H16O 109.5 . . ?
H16N C168 H16O 109.5 . . ?
Si8B C169 H16P 109.5 . . ?
Si8B C169 H16Q 109.5 . . ?
Si8B C169 H16R 109.5 . . ?
H16P C169 H16Q 109.5 . . ?
H16P C169 H16R 109.5 . . ?
H16Q C169 H16R 109.5 . . ?
Si8B C170 H17Y 109.5 . . ?
Si8B C170 HP 109.5 . . ?
Si8B C170 HQ 109.5 . . ?
H17Y C170 HP 109.5 . . ?
H17Y C170 HQ 109.5 . . ?
HP C170 HQ 109.5 . . ?
Si30 C171 H17M 109.5 . . ?
Si30 C171 H17N 109.5 . . ?
Si30 C171 H17O 109.5 . . ?
H17M C171 H17N 109.5 . . ?
H17M C171 H17O 109.5 . . ?
H17N C171 H17O 109.5 . . ?
Si30 C172 H17S 109.5 . . ?
Si30 C172 H17T 109.5 . . ?
Si30 C172 H17U 109.5 . . ?
H17S C172 H17T 109.5 . . ?
H17S C172 H17U 109.5 . . ?
H17T C172 H17U 109.5 . . ?
Si30 C173 H17P 109.5 . . ?
Si30 C173 H17Q 109.5 . . ?
Si30 C173 H17R 109.5 . . ?
H17P C173 H17Q 109.5 . . ?
H17P C173 H17R 109.5 . . ?
H17Q C173 H17R 109.5 . . ?
Si29 C174 Al6 122(3) . . ?
Si29 C174 H174 98.5 . . ?
Si32 C174 Si29 124(4) . . ?
Si32 C174 Al6 108(3) . . ?
Si32 C174 H174 98.5 . . ?
Al6 C174 H174 98.5 . . ?
Si29 C175 H17J 109.5 . . ?
Si29 C175 H17K 109.5 . . ?
Si29 C175 H17L 109.5 . . ?
H17J C175 H17K 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
Si29 C176 H17G 109.5 . . ?
Si29 C176 H17H 109.5 . . ?
Si29 C176 H17I 109.5 . . ?
H17G C176 H17H 109.5 . . ?
H17G C176 H17I 109.5 . . ?
H17H C176 H17I 109.5 . . ?
Si29 C177 H17V 109.5 . . ?
Si29 C177 H17W 109.5 . . ?
Si29 C177 H17X 109.5 . . ?
H17V C177 H17W 109.5 . . ?
H17V C177 H17X 109.5 . . ?
H17W C177 H17X 109.5 . . ?
Si32 C178 H17D 109.5 . . ?
Si32 C178 H17E 109.5 . . ?
Si32 C178 H17F 109.5 . . ?
H17D C178 H17E 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
Si32 C179 H17A 109.5 . . ?
Si32 C179 H17B 109.5 . . ?
Si32 C179 H17C 109.5 . . ?
H17A C179 H17B 109.5 . . ?
H17A C179 H17C 109.5 . . ?
H17B C179 H17C 109.5 . . ?
Si32 C180 H18A 109.5 . . ?
Si32 C180 H18B 109.5 . . ?
Si32 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
P1B C181 H18J 109.5 . . ?
P1B C181 H18K 109.5 . . ?
P1B C181 H18L 109.5 . . ?
H18J C181 H18K 109.5 . . ?
H18J C181 H18L 109.5 . . ?
H18K C181 H18L 109.5 . . ?
Si28 C182 H18X 109.5 . . ?
Si28 C182 H18Y 109.5 . . ?
Si28 C182 HO 109.5 . . ?
H18X C182 H18Y 109.5 . . ?
H18X C182 HO 109.5 . . ?
H18Y C182 HO 109.5 . . ?
Si28 C183 H18R 109.5 . . ?
Si28 C183 H18S 109.5 . . ?
Si28 C183 H18T 109.5 . . ?
H18R C183 H18S 109.5 . . ?
H18R C183 H18T 109.5 . . ?
H18S C183 H18T 109.5 . . ?
P2B C184 Si28 129(2) . . ?
P2B C184 H18P 105.0 . . ?
P2B C184 H18Q 105.0 . . ?
Si28 C184 H18P 105.0 . . ?
Si28 C184 H18Q 105.0 . . ?
H18P C184 H18Q 105.9 . . ?
P2B C185 H18U 109.5 . . ?
P2B C185 H18V 109.5 . . ?
P2B C185 H18W 109.5 . . ?
H18U C185 H18V 109.5 . . ?
H18U C185 H18W 109.5 . . ?
H18V C185 H18W 109.5 . . ?
P2B C186 H18G 109.5 . . ?
P2B C186 H18H 109.5 . . ?
P2B C186 H18I 109.5 . . ?
H18G C186 H18H 109.5 . . ?
H18G C186 H18I 109.5 . . ?
H18H C186 H18I 109.5 . . ?
Si31 C187 H18M 109.5 . . ?
Si31 C187 H18N 109.5 . . ?
Si31 C187 H18O 109.5 . . ?
H18M C187 H18N 109.5 . . ?
H18M C187 H18O 109.5 . . ?
H18N C187 H18O 109.5 . . ?
Si31 C188 H18D 109.5 . . ?
Si31 C188 H18E 109.5 . . ?
Si31 C188 H18F 109.5 . . ?
H18D C188 H18E 109.5 . . ?
H18D C188 H18F 109.5 . . ?
H18E C188 H18F 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
P1 Al1 2.506(7) . ?
P1 C128 1.811(6) . ?
P1 C129 1.802(8) . ?
P1 C130 1.866(6) . ?
P1B Al1B 2.55(3) . ?
P1B C128 1.986(15) . ?
P1B C130 1.464(13) . ?
P1B C181 1.78(5) . ?
P2 Al2 2.495(3) . ?
P2 C133 1.806(7) . ?
P2 C134 1.797(7) . ?
P2 C135 1.814(7) . ?
P2B Al2B 2.502(14) . ?
P2B C184 1.69(3) . ?
P2B C185 1.86(4) . ?
P2B C186 1.82(4) . ?
P3 Al3 2.498(2) . ?
P3 C136 1.830(5) . ?
P3 C137 1.819(5) . ?
P3 C138 1.813(5) . ?
P4 Al4 2.5111(16) . ?
P4 C141 1.820(5) . ?
P4 C142 1.816(5) . ?
P4 C143 1.836(5) . ?
P5 Al5 2.5192(17) . ?
P5 C144 1.806(6) . ?
P5 C145 1.801(5) . ?
P5 C146 1.817(5) . ?
P6 Al6 2.5108(18) . ?
P6 C149 1.813(6) . ?
P6 C150 1.834(5) . ?
P6 C151 1.823(5) . ?
Si1 C34 1.853(6) . ?
Si1 C35 1.865(7) . ?
Si1 C36 1.887(7) . ?
Si1 C37 1.892(7) . ?
Si2 C34 1.874(6) . ?
Si2 C38 1.860(8) . ?
Si2 C39 1.877(9) . ?
Si2 C40 1.896(7) . ?
Si3 C41 1.866(6) . ?
Si3 C42 1.894(7) . ?
Si3 C43 1.891(7) . ?
Si3 C44 1.897(7) . ?
Si3B C152 1.76(3) . ?
Si3B C153 1.890(16) . ?
Si3B C154 1.900(15) . ?
Si3B C155 1.887(15) . ?
Si4 C41 1.890(7) . ?
Si4 C45 1.829(11) . ?
Si4 C46 1.882(8) . ?
Si4 C47 1.853(7) . ?
Si4B C152 1.86(4) . ?
Si4B C156 2.13(6) . ?
Si4B C157 2.01(4) . ?
Si4B C158 1.72(4) . ?
Si5 C50 1.849(7) . ?
Si5 C51 1.846(8) . ?
Si5 C52 1.861(8) . ?
Si5 C53 1.864(10) . ?
Si5B C159 1.82(3) . ?
Si5B C160 1.65(4) . ?
Si5B C161 1.96(4) . ?
Si5B C162 1.82(5) . ?
Si6 C50 1.887(7) . ?
Si6 C54 1.882(7) . ?
Si6 C55 1.881(8) . ?
Si6 C56 1.851(9) . ?
Si6B C159 1.87(4) . ?
Si6B C163 1.76(3) . ?
Si6B C164 1.83(4) . ?
Si6B C165 1.87(4) . ?
Si7 C57 1.862(8) . ?
Si7 C58 1.884(7) . ?
Si7 C59 1.871(9) . ?
Si7 C60 1.895(6) . ?
Si7B C60 1.71(2) . ?
Si7B C166 1.84(5) . ?
Si7B C167 1.80(3) . ?
Si7B C168 1.89(6) . ?
Si8 C57 1.853(6) . ?
Si8 C61 1.894(8) . ?
Si8 C62 1.890(7) . ?
Si8 C63 1.864(8) . ?
Si8B C62 1.687(15) . ?
Si8B C166 1.83(4) . ?
Si8B C169 1.95(4) . ?
Si8B C170 1.86(4) . ?
Si9 C66 1.876(5) . ?
Si9 C67 1.868(6) . ?
Si9 C68 1.876(8) . ?
Si9 C69 1.879(8) . ?
Si10 C66 1.855(6) . ?
Si10 C70 1.868(7) . ?
Si10 C71 1.882(7) . ?
Si10 C72 1.872(6) . ?
Si11 C73 1.884(5) . ?
Si11 C74 1.876(5) . ?
Si11 C75 1.865(5) . ?
Si11 C76 1.893(6) . ?
Si12 C73 1.861(5) . ?
Si12 C77 1.867(6) . ?
Si12 C78 1.863(7) . ?
Si12 C79 1.865(6) . ?
Si13 C82 1.875(5) . ?
Si13 C83 1.880(6) . ?
Si13 C84 1.879(5) . ?
Si13 C85 1.880(5) . ?
Si14 C82 1.867(5) . ?
Si14 C86 1.879(5) . ?
Si14 C87 1.882(5) . ?
Si14 C88 1.872(5) . ?
Si15 C89 1.889(4) . ?
Si15 C90 1.889(5) . ?
Si15 C91 1.871(5) . ?
Si15 C92 1.864(5) . ?
Si16 C89 1.865(4) . ?
Si16 C93 1.885(5) . ?
Si16 C94 1.859(5) . ?
Si16 C95 1.880(5) . ?
Si17 C98 1.855(5) . ?
Si17 C99 1.876(6) . ?
Si17 C100 1.870(6) . ?
Si17 C101 1.878(5) . ?
Si18 C98 1.884(4) . ?
Si18 C102 1.883(5) . ?
Si18 C103 1.856(5) . ?
Si18 C104 1.886(5) . ?
Si19 C105 1.886(5) . ?
Si19 C106 1.873(5) . ?
Si19 C107 1.888(5) . ?
Si19 C108 1.882(5) . ?
Si20 C105 1.871(4) . ?
Si20 C109 1.875(5) . ?
Si20 C110 1.893(5) . ?
Si20 C111 1.873(5) . ?
Si21 C114 1.898(8) . ?
Si21 C115 1.907(8) . ?
Si21 C116 1.872(11) . ?
Si21 C117 1.878(12) . ?
Si22 C114 1.887(12) . ?
Si22 C118 1.873(8) . ?
Si22 C119 1.883(9) . ?
Si22 C120 1.860(7) . ?
Si23 C121 1.885(5) . ?
Si23 C122 1.884(5) . ?
Si23 C123 1.868(6) . ?
Si23 C124 1.870(5) . ?
Si24 C121 1.869(5) . ?
Si24 C125 1.892(6) . ?
Si24 C126 1.880(6) . ?
Si24 C127 1.886(6) . ?
Si25 C130 1.890(6) . ?
Si25 C131 1.875(8) . ?
Si25 C132 1.893(6) . ?
Si25 C133 1.873(6) . ?
Si26 C138 1.899(5) . ?
Si26 C139 1.858(6) . ?
Si26 C140 1.869(6) . ?
Si26 C141 1.883(5) . ?
Si27 C146 1.898(5) . ?
Si27 C147 1.882(7) . ?
Si27 C148 1.875(7) . ?
Si27 C149 1.891(6) . ?
Si28 C130 2.017(13) . ?
Si28 C182 1.82(5) . ?
Si28 C183 1.879(19) . ?
Si28 C184 1.91(3) . ?
Si29 C174 1.82(5) . ?
Si29 C175 1.92(6) . ?
Si29 C176 2.05(4) . ?
Si29 C177 1.86(6) . ?
Si30 C73 1.926(14) . ?
Si30 C171 1.865(16) . ?
Si30 C172 1.850(17) . ?
Si30 C173 1.857(16) . ?
Si31 C146 1.92(2) . ?
Si31 C149 1.79(2) . ?
Si31 C187 1.93(6) . ?
Si31 C188 1.83(6) . ?
Si32 C174 1.77(7) . ?
Si32 C178 1.69(3) . ?
Si32 C179 1.91(4) . ?
Si32 C180 1.86(5) . ?
Al1 C33 1.973(7) . ?
Al1 C34 1.977(8) . ?
Al1 C41 2.025(10) . ?
Al1B C33 2.00(3) . ?
Al1B C34 2.22(3) . ?
Al1B C152 1.91(5) . ?
Al2 C49 1.959(5) . ?
Al2 C50 2.034(7) . ?
Al2 C57 1.994(7) . ?
Al2B C49 2.100(12) . ?
Al2B C159 2.04(4) . ?
Al2B C166 2.02(4) . ?
Al3 C65 1.980(5) . ?
Al3 C66 1.991(5) . ?
Al3 C73 2.015(5) . ?
Al4 C81 1.963(5) . ?
Al4 C82 2.012(4) . ?
Al4 C89 1.988(4) . ?
Al5 C97 1.976(4) . ?
Al5 C98 2.004(4) . ?
Al5 C105 2.016(4) . ?
Al6 C113 1.978(5) . ?
Al6 C114 1.971(14) . ?
Al6 C121 1.978(5) . ?
Al6 C174 2.15(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.567(6) . ?
C1 C9 1.563(5) . ?
C1 C16 1.545(6) . ?
C2 C3 1.507(6) . ?
C2 C22 1.522(6) . ?
C2 C23 1.550(6) . ?
C3 C4 1.386(6) . ?
C3 C8 1.397(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(6) . ?
C5 C6 1.428(6) . ?
C5 C32 1.450(6) . ?
C6 C7 1.405(6) . ?
C6 C48 1.437(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C8 C9 1.528(6) . ?
C9 C10 1.519(6) . ?
C9 C26 1.549(6) . ?
C10 C11 1.379(6) . ?
C10 C15 1.397(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.410(6) . ?
C12 C13 1.417(6) . ?
C12 C64 1.448(6) . ?
C13 C14 1.412(6) . ?
C13 C80 1.445(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(6) . ?
C15 C16 1.521(5) . ?
C16 C17 1.524(5) . ?
C16 C29 1.542(6) . ?
C17 C18 1.390(6) . ?
C17 C22 1.400(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(6) . ?
C19 C20 1.427(6) . ?
C19 C96 1.455(6) . ?
C20 C21 1.410(6) . ?
C20 C112 1.428(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.522(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.535(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.210(6) . ?
C34 H34A 1.0000 . ?
C34 H34 1.0000 . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 C49 1.223(7) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
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 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.211(6) . ?
C66 H66 1.0000 . ?
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 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 1.0000 . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.214(6) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.210(6) . ?
C98 H98 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10M 0.9800 . ?
C101 H10N 0.9800 . ?
C101 H10O 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10P 0.9800 . ?
C103 H10Q 0.9800 . ?
C103 H10R 0.9800 . ?
C104 H10Y 0.9800 . ?
C104 HR 0.9800 . ?
C104 HS 0.9800 . ?
C105 H105 1.0000 . ?
C106 H10S 0.9800 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.213(6) . ?
C114 H114 1.0000 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C120 H12M 0.9800 . ?
C120 H12N 0.9800 . ?
C120 H12O 0.9800 . ?
C121 H121 1.0000 . ?
C122 H12P 0.9800 . ?
C122 H12Q 0.9800 . ?
C122 H12R 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12S 0.9800 . ?
C124 H12T 0.9800 . ?
C124 H12U 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C126 H12V 0.9800 . ?
C126 H12W 0.9800 . ?
C126 H12X 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C128 H 0.9800 . ?
C128 H12Y 0.9800 . ?
C128 HA 0.9800 . ?
C128 HB 0.9800 . ?
C128 HC 0.9800 . ?
C128 HD 0.9800 . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C130 H13O 0.9900 . ?
C130 H13P 0.9900 . ?
C130 H13Q 0.9900 . ?
C130 H13R 0.9900 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C132 H13S 0.9800 . ?
C132 H13T 0.9800 . ?
C132 H13U 0.9800 . ?
C133 H13D 0.9900 . ?
C133 H13E 0.9900 . ?
C134 H13V 0.9800 . ?
C134 H13W 0.9800 . ?
C134 H13X 0.9800 . ?
C135 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C136 H13Y 0.9800 . ?
C136 HE 0.9800 . ?
C136 HF 0.9800 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C138 H13Z 0.9900 . ?
C138 HG 0.9900 . ?
C139 H13L 0.9800 . ?
C139 H13M 0.9800 . ?
C139 H13N 0.9800 . ?
C140 H14P 0.9800 . ?
C140 H14Q 0.9800 . ?
C140 H14R 0.9800 . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C142 H14S 0.9800 . ?
C142 H14T 0.9800 . ?
C142 H14U 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
C144 H14V 0.9800 . ?
C144 H14W 0.9800 . ?
C144 H14X 0.9800 . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C146 HH 0.9900 . ?
C146 HI 0.9900 . ?
C146 H14Y 0.9900 . ?
C146 HJ 0.9900 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14Z 0.9800 . ?
C148 HK 0.9800 . ?
C148 HL 0.9800 . ?
C149 H14H 0.9900 . ?
C149 H14I 0.9900 . ?
C149 H14F 0.9900 . ?
C149 H14G 0.9900 . ?
C150 H15P 0.9800 . ?
C150 H15Q 0.9800 . ?
C150 H15R 0.9800 . ?
C151 H15M 0.9800 . ?
C151 H15N 0.9800 . ?
C151 H15O 0.9800 . ?
C152 H152 1.0000 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C155 H15V 0.9800 . ?
C155 H15W 0.9800 . ?
C155 H15X 0.9800 . ?
C156 H15S 0.9800 . ?
C156 H15T 0.9800 . ?
C156 H15U 0.9800 . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 H159 1.0000 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C160 H16I 0.9800 . ?
C161 H16J 0.9800 . ?
C161 H16K 0.9800 . ?
C161 H16L 0.9800 . ?
C162 H16V 0.9800 . ?
C162 H16W 0.9800 . ?
C162 H16X 0.9800 . ?
C163 H16S 0.9800 . ?
C163 H16T 0.9800 . ?
C163 H16U 0.9800 . ?
C164 H16D 0.9800 . ?
C164 H16E 0.9800 . ?
C164 H16F 0.9800 . ?
C165 H16A 0.9800 . ?
C165 H16B 0.9800 . ?
C165 H16C 0.9800 . ?
C166 H166 1.0000 . ?
C167 H16Y 0.9800 . ?
C167 HM 0.9800 . ?
C167 HN 0.9800 . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
C168 H16O 0.9800 . ?
C169 H16P 0.9800 . ?
C169 H16Q 0.9800 . ?
C169 H16R 0.9800 . ?
C170 H17Y 0.9800 . ?
C170 HP 0.9800 . ?
C170 HQ 0.9800 . ?
C171 H17M 0.9800 . ?
C171 H17N 0.9800 . ?
C171 H17O 0.9800 . ?
C172 H17S 0.9800 . ?
C172 H17T 0.9800 . ?
C172 H17U 0.9800 . ?
C173 H17P 0.9800 . ?
C173 H17Q 0.9800 . ?
C173 H17R 0.9800 . ?
C174 H174 1.0000 . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C176 H17G 0.9800 . ?
C176 H17H 0.9800 . ?
C176 H17I 0.9800 . ?
C177 H17V 0.9800 . ?
C177 H17W 0.9800 . ?
C177 H17X 0.9800 . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?
C179 H17A 0.9800 . ?
C179 H17B 0.9800 . ?
C179 H17C 0.9800 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18J 0.9800 . ?
C181 H18K 0.9800 . ?
C181 H18L 0.9800 . ?
C182 H18X 0.9800 . ?
C182 H18Y 0.9800 . ?
C182 HO 0.9800 . ?
C183 H18R 0.9800 . ?
C183 H18S 0.9800 . ?
C183 H18T 0.9800 . ?
C184 H18P 0.9900 . ?
C184 H18Q 0.9900 . ?
C185 H18U 0.9800 . ?
C185 H18V 0.9800 . ?
C185 H18W 0.9800 . ?
C186 H18G 0.9800 . ?
C186 H18H 0.9800 . ?
C186 H18I 0.9800 . ?
C187 H18M 0.9800 . ?
C187 H18N 0.9800 . ?
C187 H18O 0.9800 . ?
C188 H18D 0.9800 . ?
C188 H18E 0.9800 . ?
C188 H18F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 P1 C130 Si25 168.0(4) . . . . ?
Al1B P1B C130 Si28 154.5(11) . . . . ?
Al2 P2 C133 Si25 -149.1(4) . . . . ?
Al2B P2B C184 Si28 -143(2) . . . . ?
Al3 P3 C138 Si26 170.4(3) . . . . ?
Al4 P4 C141 Si26 -146.6(3) . . . . ?
Al5 P5 C146 Si27 159.2(3) . . . . ?
Al5 P5 C146 Si31 145.6(12) . . . . ?
Al6 P6 C149 Si27 -138.2(3) . . . . ?
Al6 P6 C149 Si31 -145.3(8) . . . . ?
C1 C2 C3 C4 -172.7(4) . . . . ?
C1 C2 C3 C8 4.9(4) . . . . ?
C1 C2 C22 C17 4.5(4) . . . . ?
C1 C2 C22 C21 179.6(4) . . . . ?
C1 C2 C23 C24 61.1(5) . . . . ?
C1 C9 C10 C11 -169.7(4) . . . . ?
C1 C9 C10 C15 7.0(4) . . . . ?
C1 C9 C26 C27 62.4(5) . . . . ?
C1 C16 C17 C18 -171.8(4) . . . . ?
C1 C16 C17 C22 3.1(4) . . . . ?
C1 C16 C29 C30 62.3(5) . . . . ?
C2 C1 C9 C8 -5.2(4) . . . . ?
C2 C1 C9 C10 -123.9(3) . . . . ?
C2 C1 C9 C26 113.2(4) . . . . ?
C2 C1 C16 C15 119.1(3) . . . . ?
C2 C1 C16 C17 -0.2(4) . . . . ?
C2 C1 C16 C29 -120.6(4) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C2 C3 C8 C7 175.2(4) . . . . ?
C2 C3 C8 C9 -8.8(5) . . . . ?
C2 C23 C24 C25 176.5(4) . . . . ?
C3 C2 C22 C17 115.4(4) . . . . ?
C3 C2 C22 C21 -69.4(5) . . . . ?
C3 C2 C23 C24 -57.9(5) . . . . ?
C3 C4 C5 C6 6.1(6) . . . . ?
C3 C4 C5 C32 -168.5(4) . . . . ?
C3 C8 C9 C1 8.5(4) . . . . ?
C3 C8 C9 C10 119.5(4) . . . . ?
C3 C8 C9 C26 -114.1(4) . . . . ?
C4 C3 C8 C7 -7.0(6) . . . . ?
C4 C3 C8 C9 169.1(4) . . . . ?
C4 C5 C6 C7 -9.2(6) . . . . ?
C4 C5 C6 C48 169.3(4) . . . . ?
C4 C5 C32 C33 45(2) . . . . ?
C5 C6 C7 C8 4.3(6) . . . . ?
C5 C6 C48 C49 -143(2) . . . . ?
C5 C32 C33 Al1 34(3) . . . . ?
C5 C32 C33 Al1B 41(5) . . . . ?
C6 C5 C32 C33 -129(2) . . . . ?
C6 C7 C8 C3 3.8(6) . . . . ?
C6 C7 C8 C9 -171.5(4) . . . . ?
C6 C48 C49 Al2 12(4) . . . . ?
C6 C48 C49 Al2B 56(3) . . . . ?
C7 C6 C48 C49 35(2) . . . . ?
C7 C8 C9 C1 -175.9(4) . . . . ?
C7 C8 C9 C10 -64.9(5) . . . . ?
C7 C8 C9 C26 61.5(5) . . . . ?
C8 C3 C4 C5 1.9(6) . . . . ?
C8 C9 C10 C11 79.0(5) . . . . ?
C8 C9 C10 C15 -104.3(4) . . . . ?
C8 C9 C26 C27 177.7(4) . . . . ?
C9 C1 C2 C3 0.6(4) . . . . ?
C9 C1 C2 C22 116.9(3) . . . . ?
C9 C1 C2 C23 -123.6(4) . . . . ?
C9 C1 C16 C15 0.7(4) . . . . ?
C9 C1 C16 C17 -118.6(3) . . . . ?
C9 C1 C16 C29 121.0(4) . . . . ?
C9 C10 C11 C12 177.9(4) . . . . ?
C9 C10 C15 C14 177.6(3) . . . . ?
C9 C10 C15 C16 -7.1(5) . . . . ?
C9 C26 C27 C28 -177.9(4) . . . . ?
C10 C9 C26 C27 -55.2(5) . . . . ?
C10 C11 C12 C13 4.7(6) . . . . ?
C10 C11 C12 C64 -170.6(4) . . . . ?
C10 C15 C16 C1 3.8(4) . . . . ?
C10 C15 C16 C17 115.4(4) . . . . ?
C10 C15 C16 C29 -118.7(4) . . . . ?
C11 C10 C15 C14 -5.4(6) . . . . ?
C11 C10 C15 C16 169.9(4) . . . . ?
C11 C12 C13 C14 -6.9(6) . . . . ?
C11 C12 C13 C80 171.9(4) . . . . ?
C12 C13 C14 C15 3.0(6) . . . . ?
C12 C13 C80 C81 -151.9(19) . . . . ?
C13 C14 C15 C10 3.1(6) . . . . ?
C13 C14 C15 C16 -171.3(4) . . . . ?
C13 C80 C81 Al4 24(3) . . . . ?
C14 C13 C80 C81 27(2) . . . . ?
C14 C15 C16 C1 178.6(4) . . . . ?
C14 C15 C16 C17 -69.9(5) . . . . ?
C14 C15 C16 C29 56.0(5) . . . . ?
C15 C10 C11 C12 1.4(6) . . . . ?
C15 C16 C17 C18 76.7(5) . . . . ?
C15 C16 C17 C22 -108.4(4) . . . . ?
C15 C16 C29 C30 178.3(4) . . . . ?
C16 C1 C2 C3 -118.7(3) . . . . ?
C16 C1 C2 C22 -2.4(4) . . . . ?
C16 C1 C2 C23 117.2(4) . . . . ?
C16 C1 C9 C8 114.3(3) . . . . ?
C16 C1 C9 C10 -4.5(4) . . . . ?
C16 C1 C9 C26 -127.4(4) . . . . ?
C16 C17 C18 C19 174.9(4) . . . . ?
C16 C17 C22 C2 -5.0(5) . . . . ?
C16 C17 C22 C21 179.4(3) . . . . ?
C16 C29 C30 C31 177.7(4) . . . . ?
C17 C16 C29 C30 -53.9(5) . . . . ?
C17 C18 C19 C20 7.0(6) . . . . ?
C17 C18 C19 C96 -166.1(4) . . . . ?
C18 C17 C22 C2 170.4(3) . . . . ?
C18 C17 C22 C21 -5.2(6) . . . . ?
C18 C19 C20 C21 -9.3(6) . . . . ?
C18 C19 C20 C112 167.8(4) . . . . ?
C18 C19 C96 C97 50(2) . . . . ?
C19 C20 C21 C22 4.6(6) . . . . ?
C19 C20 C112 C113 -134.6(19) . . . . ?
C19 C96 C97 Al5 31(3) . . . . ?
C20 C19 C96 C97 -123(2) . . . . ?
C20 C21 C22 C2 -172.2(4) . . . . ?
C20 C21 C22 C17 2.6(6) . . . . ?
C20 C112 C113 Al6 28(3) . . . . ?
C21 C20 C112 C113 42(2) . . . . ?
C22 C2 C3 C4 77.3(5) . . . . ?
C22 C2 C3 C8 -105.1(4) . . . . ?
C22 C2 C23 C24 176.1(4) . . . . ?
C22 C17 C18 C19 0.3(6) . . . . ?
C23 C2 C3 C4 -48.2(6) . . . . ?
C23 C2 C3 C8 129.4(4) . . . . ?
C23 C2 C22 C17 -117.5(4) . . . . ?
C23 C2 C22 C21 57.7(5) . . . . ?
C26 C9 C10 C11 -45.3(6) . . . . ?
C26 C9 C10 C15 131.4(4) . . . . ?
C29 C16 C17 C18 -49.2(5) . . . . ?
C29 C16 C17 C22 125.8(4) . . . . ?
C32 C5 C6 C7 165.1(4) . . . . ?
C32 C5 C6 C48 -16.4(7) . . . . ?
C35 Si1 C34 Si2 -157.5(3) . . . . ?
C35 Si1 C34 Al1 70.3(4) . . . . ?
C35 Si1 C34 Al1B 69.5(10) . . . . ?
C36 Si1 C34 Si2 80.3(4) . . . . ?
C36 Si1 C34 Al1 -51.9(4) . . . . ?
C36 Si1 C34 Al1B -52.6(10) . . . . ?
C37 Si1 C34 Si2 -40.3(4) . . . . ?
C37 Si1 C34 Al1 -172.5(4) . . . . ?
C37 Si1 C34 Al1B -173.2(10) . . . . ?
C38 Si2 C34 Si1 -46.7(4) . . . . ?
C38 Si2 C34 Al1 88.9(4) . . . . ?
C38 Si2 C34 Al1B 93.8(9) . . . . ?
C39 Si2 C34 Si1 -163.8(3) . . . . ?
C39 Si2 C34 Al1 -28.2(4) . . . . ?
C39 Si2 C34 Al1B -23.3(9) . . . . ?
C40 Si2 C34 Si1 77.4(4) . . . . ?
C40 Si2 C34 Al1 -147.0(4) . . . . ?
C40 Si2 C34 Al1B -142.2(9) . . . . ?
C42 Si3 C41 Si4 -161.4(4) . . . . ?
C42 Si3 C41 Al1 -15.8(6) . . . . ?
C43 Si3 C41 Si4 -35.3(6) . . . . ?
C43 Si3 C41 Al1 110.2(6) . . . . ?
C44 Si3 C41 Si4 83.5(5) . . . . ?
C44 Si3 C41 Al1 -131.0(5) . . . . ?
C45 Si4 C41 Si3 70.7(6) . . . . ?
C45 Si4 C41 Al1 -76.6(6) . . . . ?
C46 Si4 C41 Si3 -50.3(5) . . . . ?
C46 Si4 C41 Al1 162.4(4) . . . . ?
C47 Si4 C41 Si3 -166.7(4) . . . . ?
C47 Si4 C41 Al1 46.0(5) . . . . ?
C48 C6 C7 C8 -174.2(4) . . . . ?
C51 Si5 C50 Si6 -168.8(4) . . . . ?
C51 Si5 C50 Al2 -24.9(6) . . . . ?
C52 Si5 C50 Si6 74.7(5) . . . . ?
C52 Si5 C50 Al2 -141.4(5) . . . . ?
C53 Si5 C50 Si6 -47.9(6) . . . . ?
C53 Si5 C50 Al2 96.0(6) . . . . ?
C54 Si6 C50 Si5 -44.2(5) . . . . ?
C54 Si6 C50 Al2 168.5(4) . . . . ?
C55 Si6 C50 Si5 77.6(5) . . . . ?
C55 Si6 C50 Al2 -69.6(5) . . . . ?
C56 Si6 C50 Si5 -160.4(4) . . . . ?
C56 Si6 C50 Al2 52.3(4) . . . . ?
C58 Si7 C57 Si8 -165.1(4) . . . . ?
C58 Si7 C57 Al2 -29.9(5) . . . . ?
C59 Si7 C57 Si8 78.0(5) . . . . ?
C59 Si7 C57 Al2 -146.8(4) . . . . ?
C60 Si7 C57 Si8 -42.1(5) . . . . ?
C60 Si7 C57 Al2 93.1(4) . . . . ?
C60 Si7B C166 Si8B -53(3) . . . . ?
C60 Si7B C166 Al2B 81(2) . . . . ?
C61 Si8 C57 Si7 -46.1(5) . . . . ?
C61 Si8 C57 Al2 -177.8(4) . . . . ?
C62 Si8 C57 Si7 74.6(5) . . . . ?
C62 Si8 C57 Al2 -57.2(5) . . . . ?
C62 Si8B C166 Si7B 80(2) . . . . ?
C62 Si8B C166 Al2B -53(2) . . . . ?
C63 Si8 C57 Si7 -161.7(4) . . . . ?
C63 Si8 C57 Al2 66.5(5) . . . . ?
C64 C12 C13 C14 168.3(4) . . . . ?
C64 C12 C13 C80 -13.0(6) . . . . ?
C67 Si9 C66 Si10 76.4(4) . . . . ?
C67 Si9 C66 Al3 -55.9(4) . . . . ?
C68 Si9 C66 Si10 -44.1(4) . . . . ?
C68 Si9 C66 Al3 -176.5(4) . . . . ?
C69 Si9 C66 Si10 -161.7(3) . . . . ?
C69 Si9 C66 Al3 65.9(4) . . . . ?
C70 Si10 C66 Si9 -164.7(3) . . . . ?
C70 Si10 C66 Al3 -28.9(4) . . . . ?
C71 Si10 C66 Si9 -45.5(4) . . . . ?
C71 Si10 C66 Al3 90.4(3) . . . . ?
C72 Si10 C66 Si9 76.4(4) . . . . ?
C72 Si10 C66 Al3 -147.8(3) . . . . ?
C74 Si11 C73 Si12 39.2(3) . . . . ?
C74 Si11 C73 Si30 68.5(8) . . . . ?
C74 Si11 C73 Al3 -117.3(3) . . . . ?
C75 Si11 C73 Si12 162.1(3) . . . . ?
C75 Si11 C73 Si30 -168.5(7) . . . . ?
C75 Si11 C73 Al3 5.6(4) . . . . ?
C76 Si11 C73 Si12 -80.4(3) . . . . ?
C76 Si11 C73 Si30 -51.0(8) . . . . ?
C76 Si11 C73 Al3 123.1(3) . . . . ?
C77 Si12 C73 Si11 50.9(4) . . . . ?
C77 Si12 C73 Al3 -152.8(3) . . . . ?
C78 Si12 C73 Si11 169.5(3) . . . . ?
C78 Si12 C73 Al3 -34.2(4) . . . . ?
C79 Si12 C73 Si11 -69.7(4) . . . . ?
C79 Si12 C73 Al3 86.6(4) . . . . ?
C80 C13 C14 C15 -175.8(4) . . . . ?
C83 Si13 C82 Si14 -155.0(3) . . . . ?
C83 Si13 C82 Al4 -9.7(4) . . . . ?
C84 Si13 C82 Si14 88.9(3) . . . . ?
C84 Si13 C82 Al4 -125.8(3) . . . . ?
C85 Si13 C82 Si14 -31.8(4) . . . . ?
C85 Si13 C82 Al4 113.5(3) . . . . ?
C86 Si14 C82 Si13 -160.7(2) . . . . ?
C86 Si14 C82 Al4 51.6(3) . . . . ?
C87 Si14 C82 Si13 -45.9(3) . . . . ?
C87 Si14 C82 Al4 166.3(2) . . . . ?
C88 Si14 C82 Si13 77.6(3) . . . . ?
C88 Si14 C82 Al4 -70.1(3) . . . . ?
C90 Si15 C89 Si16 -160.1(2) . . . . ?
C90 Si15 C89 Al4 -26.2(3) . . . . ?
C91 Si15 C89 Si16 81.2(3) . . . . ?
C91 Si15 C89 Al4 -144.9(2) . . . . ?
C92 Si15 C89 Si16 -40.3(3) . . . . ?
C92 Si15 C89 Al4 93.6(3) . . . . ?
C93 Si16 C89 Si15 -46.4(3) . . . . ?
C93 Si16 C89 Al4 -177.5(3) . . . . ?
C94 Si16 C89 Si15 75.3(3) . . . . ?
C94 Si16 C89 Al4 -55.7(3) . . . . ?
C95 Si16 C89 Si15 -161.7(2) . . . . ?
C95 Si16 C89 Al4 67.3(3) . . . . ?
C96 C19 C20 C21 163.7(4) . . . . ?
C96 C19 C20 C112 -19.2(6) . . . . ?
C99 Si17 C98 Si18 -158.4(3) . . . . ?
C99 Si17 C98 Al5 70.5(3) . . . . ?
C100 Si17 C98 Si18 79.3(3) . . . . ?
C100 Si17 C98 Al5 -51.8(3) . . . . ?
C101 Si17 C98 Si18 -40.4(3) . . . . ?
C101 Si17 C98 Al5 -171.5(3) . . . . ?
C102 Si18 C98 Si17 -42.2(3) . . . . ?
C102 Si18 C98 Al5 93.0(3) . . . . ?
C103 Si18 C98 Si17 -161.7(3) . . . . ?
C103 Si18 C98 Al5 -26.6(3) . . . . ?
C104 Si18 C98 Si17 79.9(3) . . . . ?
C104 Si18 C98 Al5 -145.0(2) . . . . ?
C106 Si19 C105 Si20 -157.7(2) . . . . ?
C106 Si19 C105 Al5 -13.9(3) . . . . ?
C107 Si19 C105 Si20 -35.7(3) . . . . ?
C107 Si19 C105 Al5 108.1(3) . . . . ?
C108 Si19 C105 Si20 84.0(3) . . . . ?
C108 Si19 C105 Al5 -132.2(3) . . . . ?
C109 Si20 C105 Si19 73.9(3) . . . . ?
C109 Si20 C105 Al5 -71.4(3) . . . . ?
C110 Si20 C105 Si19 -47.6(3) . . . . ?
C110 Si20 C105 Al5 167.2(2) . . . . ?
C111 Si20 C105 Si19 -165.2(2) . . . . ?
C111 Si20 C105 Al5 49.6(3) . . . . ?
C112 C20 C21 C22 -172.7(4) . . . . ?
C115 Si21 C114 Si22 -154.4(7) . . . . ?
C115 Si21 C114 Al6 -9.1(11) . . . . ?
C116 Si21 C114 Si22 89.8(8) . . . . ?
C116 Si21 C114 Al6 -124.8(8) . . . . ?
C117 Si21 C114 Si22 -29.5(9) . . . . ?
C117 Si21 C114 Al6 115.8(8) . . . . ?
C118 Si22 C114 Si21 -49.6(9) . . . . ?
C118 Si22 C114 Al6 162.7(6) . . . . ?
C119 Si22 C114 Si21 73.9(8) . . . . ?
C119 Si22 C114 Al6 -73.9(8) . . . . ?
C120 Si22 C114 Si21 -164.4(6) . . . . ?
C120 Si22 C114 Al6 47.9(9) . . . . ?
C122 Si23 C121 Si24 -158.1(3) . . . . ?
C122 Si23 C121 Al6 -22.3(3) . . . . ?
C123 Si23 C121 Si24 83.3(3) . . . . ?
C123 Si23 C121 Al6 -140.9(3) . . . . ?
C124 Si23 C121 Si24 -38.5(3) . . . . ?
C124 Si23 C121 Al6 97.2(3) . . . . ?
C125 Si24 C121 Si23 -45.2(4) . . . . ?
C125 Si24 C121 Al6 -178.2(3) . . . . ?
C126 Si24 C121 Si23 77.5(3) . . . . ?
C126 Si24 C121 Al6 -55.5(3) . . . . ?
C127 Si24 C121 Si23 -161.9(3) . . . . ?
C127 Si24 C121 Al6 65.1(3) . . . . ?
C128 P1 C130 Si25 42.7(5) . . . . ?
C128 P1B C130 Si28 27.1(16) . . . . ?
C129 P1 C130 Si25 -68.6(5) . . . . ?
C130 Si25 C133 P2 67.3(5) . . . . ?
C131 Si25 C130 P1 -122.8(5) . . . . ?
C131 Si25 C133 P2 -49.8(6) . . . . ?
C132 Si25 C130 P1 0.5(6) . . . . ?
C132 Si25 C133 P2 -167.3(5) . . . . ?
C133 Si25 C130 P1 117.0(4) . . . . ?
C134 P2 C133 Si25 82.4(5) . . . . ?
C135 P2 C133 Si25 -28.3(5) . . . . ?
C136 P3 C138 Si26 -69.7(4) . . . . ?
C137 P3 C138 Si26 40.7(5) . . . . ?
C138 Si26 C141 P4 64.9(4) . . . . ?
C139 Si26 C138 P3 -114.7(4) . . . . ?
C139 Si26 C141 P4 -53.9(4) . . . . ?
C140 Si26 C138 P3 8.3(5) . . . . ?
C140 Si26 C141 P4 -172.7(4) . . . . ?
C141 Si26 C138 P3 123.6(4) . . . . ?
C142 P4 C141 Si26 -25.2(4) . . . . ?
C143 P4 C141 Si26 83.7(4) . . . . ?
C144 P5 C146 Si27 -73.4(4) . . . . ?
C144 P5 C146 Si31 -87.0(12) . . . . ?
C145 P5 C146 Si27 35.7(4) . . . . ?
C145 P5 C146 Si31 22.1(12) . . . . ?
C146 Si27 C149 P6 54.6(5) . . . . ?
C146 Si31 C149 P6 80.7(15) . . . . ?
C147 Si27 C146 P5 32.1(5) . . . . ?
C147 Si27 C149 P6 177.6(4) . . . . ?
C148 Si27 C146 P5 -92.0(4) . . . . ?
C148 Si27 C149 P6 -63.6(5) . . . . ?
C149 Si27 C146 P5 147.2(3) . . . . ?
C150 P6 C149 Si27 91.9(4) . . . . ?
C150 P6 C149 Si31 84.8(8) . . . . ?
C151 P6 C149 Si27 -16.5(4) . . . . ?
C151 P6 C149 Si31 -23.6(8) . . . . ?
C153 Si3B C152 Si4B -151(2) . . . . ?
C153 Si3B C152 Al1B 21(4) . . . . ?
C154 Si3B C152 Si4B -54(3) . . . . ?
C154 Si3B C152 Al1B 118(3) . . . . ?
C155 Si3B C152 Si4B 73(3) . . . . ?
C155 Si3B C152 Al1B -115(3) . . . . ?
C156 Si4B C152 Si3B 91(3) . . . . ?
C156 Si4B C152 Al1B -82(3) . . . . ?
C157 Si4B C152 Si3B -24(3) . . . . ?
C157 Si4B C152 Al1B 163(2) . . . . ?
C158 Si4B C152 Si3B -153(2) . . . . ?
C158 Si4B C152 Al1B 34(3) . . . . ?
C160 Si5B C159 Si6B -164(2) . . . . ?
C160 Si5B C159 Al2B -9(3) . . . . ?
C161 Si5B C159 Si6B 65(3) . . . . ?
C161 Si5B C159 Al2B -141(2) . . . . ?
C162 Si5B C159 Si6B -49(3) . . . . ?
C162 Si5B C159 Al2B 106(3) . . . . ?
C163 Si6B C159 Si5B -39(3) . . . . ?
C163 Si6B C159 Al2B 165(2) . . . . ?
C164 Si6B C159 Si5B 79(2) . . . . ?
C164 Si6B C159 Al2B -77(2) . . . . ?
C165 Si6B C159 Si5B -152(2) . . . . ?
C165 Si6B C159 Al2B 52(2) . . . . ?
C167 Si7B C166 Si8B -165(2) . . . . ?
C167 Si7B C166 Al2B -31(3) . . . . ?
C168 Si7B C166 Si8B 82(3) . . . . ?
C168 Si7B C166 Al2B -144(2) . . . . ?
C169 Si8B C166 Si7B -40(3) . . . . ?
C169 Si8B C166 Al2B -173(2) . . . . ?
C170 Si8B C166 Si7B -170(2) . . . . ?
C170 Si8B C166 Al2B 56(3) . . . . ?
C175 Si29 C174 Si32 -34(5) . . . . ?
C175 Si29 C174 Al6 114(4) . . . . ?
C176 Si29 C174 Si32 -158(4) . . . . ?
C176 Si29 C174 Al6 -10(5) . . . . ?
C177 Si29 C174 Si32 85(5) . . . . ?
C177 Si29 C174 Al6 -127(4) . . . . ?
C178 Si32 C174 Si29 -164(4) . . . . ?
C178 Si32 C174 Al6 44(4) . . . . ?
C179 Si32 C174 Si29 -43(5) . . . . ?
C179 Si32 C174 Al6 165(3) . . . . ?
C180 Si32 C174 Si29 77(5) . . . . ?
C180 Si32 C174 Al6 -75(3) . . . . ?
C181 P1B C130 Si28 -71(2) . . . . ?
C185 P2B C184 Si28 93(3) . . . . ?
C186 P2B C184 Si28 -19(3) . . . . ?
C187 Si31 C149 P6 -53(2) . . . . ?
C188 Si31 C149 P6 -172(2) . . . . ?
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
-2.0197 -4.9973 1.0339 0.0660 0.1498 0.1240
2.0197 4.9973 -1.0339 -0.0660 -0.1498 -0.1240
-0.9612 1.9804 4.9907 0.1062 -0.0771 -0.0800
0.9612 -1.9804 -4.9907 -0.1062 0.0771 0.0800
3.0178 -5.0181 3.9609 0.1068 -0.0670 0.1214
-3.0178 5.0181 -3.9609 -0.1068 0.0670 -0.1214
-2.9767 4.9940 2.0187 0.0296 -0.0212 -0.1504
2.9767 -4.9940 -2.0187 -0.0296 0.0212 0.1504
-3.9833 -1.0124 5.0357 0.1420 0.0838 -0.0070
3.9833 1.0124 -5.0357 -0.1420 -0.0838 0.0070
-4.9994 1.0001 2.0536 0.0663 0.1242 -0.0483
4.9954 -1.9995 -2.0511 -0.0599 -0.1051 0.0750
-2.0411 0.0236 -4.9579 -0.1027 0.1425 0.0194
2.0411 -0.0236 4.9579 0.1027 -0.1425 -0.0194
0.0264 -2.0188 4.9879 0.1266 -0.0353 0.0293
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.284 -0.662 -0.893 5339.1 428.6 '10 benzene'
2 0.193 0.743 0.532 9.4 0.0 ?
3 0.244 0.544 0.287 13.4 2.3 ?
4 0.333 0.604 0.436 11.2 0.0 ?
5 0.500 0.500 0.500 57.6 0.0 ?
6 0.667 0.396 0.564 11.2 0.0 ?
7 0.756 0.456 0.713 13.4 2.3 ?
8 0.807 0.257 0.468 9.4 0.0 ?
