# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jonon34
_database_code_depnum_ccdc_archive 'CCDC 2058486'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_vrf_PLAT972_jonon34             
;
PROBLEM: _B Check Calcd Resid. Dens.  0.70A   From Hf1 .. -3.02 eA-3 
RESPONSE: The small crystal was not likely to have any serious issues
with absorption. The crystal was not twinned and the assignment of
the ten heavy metal atoms is correct.
;

_vrf_PLAT301_jonon34             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 1% 
RESPONSE: One methylene linkage of one THF ligand is modeled as
disordered over two positions (0.61(3):0.39(3)).
;

_vrf_PLAT302_jonon34             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  2-3  ) .. 24% 
         _G Anion/Solvent/Minor-Residue Disorder (Resd  5  ) .. 100% 
RESPONSE: Hexyl chains C49-C54 and C97-C102 are modeled as disordered
over two positions each (0.69(1):0.31(1) and 0.75(1):0.25(1),
respectively). The cocrystallized THF solvent molecule refined as
partially occupied (0.85(2)).
;

_vrf_PLAT860_jonon34             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 373 
RESPONSE: Analogous bond lengths and angles of the various disordered
moieties were restrained to be similar. The bond lengths of the
cocrystallized THF solvent molecule were restrained toward ideal
values. Anisotropic displacement parameters for proximal and
related atoms were restrained to be similar and/or constrained
to be equivalent. The anisotropic displacement parameters for the
hexyl chains were additionally restrained toward the expected
thermal motion with respect to bonding directions.
;

_audit_creation_date             2020-03-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C30 H24 D16 Hf O40 P Si3 W9, 3(C24 H52 N), 0.84(C4 D8 O)'
_chemical_formula_sum            'C105.39 H180 D22.77 Hf N3 O40.85 P Si3 W9'
_chemical_formula_weight         4136.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.6019(2)
_cell_length_b                   19.8230(2)
_cell_length_c                   29.5100(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.8670(10)
_cell_angle_gamma                90
_cell_volume                     13734.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50074
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3530
_cell_measurement_theta_min      2.6840
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    15.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7911
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 9 -2 0.0228
11 -9 2 0.0228
8 6 -15 0.0403
-8 -6 15 0.0403
4 10 10 0.0265
-4 -10 -10 0.0265

_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.046
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
-10.8503 8.7986 -1.9690 -0.0487 0.2669 0.9625
10.8503 -8.7986 1.9690 0.0487 -0.2669 -0.9625
8.4315 5.7128 -14.5495 0.1742 -0.9354 0.3077
-8.4315 -5.7128 14.5495 -0.1742 0.9354 -0.3077
3.8680 10.0565 10.3784 -0.9477 -0.1764 0.2660
-3.8680 -10.0565 -10.3784 0.9477 0.1764 -0.2660

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            142062
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.924
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 154.00   0.50    5.17    --  105.75  77.00   0.00  136
  2  ω    104.00 178.00   0.50    5.17    --  105.75  52.00 103.00  148
  3  ω    104.00 154.00   0.50    5.17    --  105.75  30.00  90.00  100
  4  ω     63.00 103.00   0.50    1.29    --   49.75  52.00 103.00   80
  5  ω    102.00 177.00   0.50    5.17    --  105.75  30.00  30.00  150
  6  ω    105.00 154.00   0.50    5.17    --  105.75  30.00-180.00   98
  7  ω    -56.00 -31.00   0.50    5.17    --  -84.25  52.00 103.00   50
  8  ω    -51.00 -26.00   0.50    1.29    --  -49.75  52.00 103.00   50
  9  ω    -22.00  22.00   0.50    1.29    --  -49.75  52.00 103.00   88
 10  ω    -37.00 -12.00   0.50    5.17    --  -84.25  45.00  30.00   50
 11  ω    -38.00 -13.00   0.50    5.17    --  -84.25  45.00 -90.00   50
 12  ω     -2.00  23.00   0.50    1.29    --  -49.75  19.00-120.00   50
 13  ω     -4.00  24.00   0.50    1.29    --  -49.75  19.00 -90.00   56
 14  ω    -23.00   9.00   0.50    1.29    --   49.75 -19.00 -30.00   64
 15  ω     35.00  61.00   0.50    5.17    --  105.75 -61.00 150.00   52
 16  ω     50.00  80.00   0.50    5.17    --  105.75 -61.00  90.00   60
 17  ω     36.00  75.00   0.50    5.17    --  105.75 -61.00  30.00   78
 18  ω     36.00  69.00   0.50    5.17    --  105.75 -77.00  30.00   66
 19  ω     45.00  80.00   0.50    5.17    --  105.75 -61.00  60.00   70
 20  ω     34.00  79.00   0.50    5.17    --  105.75 -61.00 120.00   90
 21  ω     83.00 127.00   0.50    5.17    --  105.75 -77.00  30.00   88
 22  ω      3.00  30.00   0.50    1.29    --   49.75 -52.00 -42.00   54
 23  ω     36.00  75.00   0.50    5.17    --  105.75 -61.00 -90.00   78
 24  ω     51.00  78.00   0.50    5.17    --  105.75 -61.00 -60.00   54
 25  ω     34.00  64.00   0.50    5.17    --  105.75 -52.00 -42.00   60
 26  ω     84.00 109.00   0.50    5.17    --  105.75 -94.00 -30.00   50
 27  ω     69.00 106.00   0.50    5.17    --  105.75 -94.00 -90.00   74
 28  ω     44.00 116.00   0.50    5.17    --  105.75-125.00 -90.00  144
 29  ω     41.00 104.00   0.50    5.17    --  105.75 -94.00-120.00  126
 30  ω     37.00  62.00   0.50    5.17    --  105.75-125.00-180.00   50
 31  ω     89.00 115.00   0.50    5.17    --  105.75-125.00-180.00   52
 32  ω     41.00  67.00   0.50    5.17    --  105.75 -94.00 -90.00   52
 33  ω     41.00  68.00   0.50    5.17    --  105.75 -94.00 -30.00   54
 34  ω   -121.00 -39.00   0.50    1.29    --  -49.75 -52.00 -42.00  164
 35  ω   -139.00-114.00   0.50    5.17    --  -84.25 -52.00 -42.00   50
 36  ω   -116.00 -80.00   0.50    1.29    --  -49.75-125.00 -90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224600000
_diffrn_orient_matrix_UB_12      -0.0425647000
_diffrn_orient_matrix_UB_13      -0.0416996000
_diffrn_orient_matrix_UB_21      -0.0495728000
_diffrn_orient_matrix_UB_22      -0.0250355000
_diffrn_orient_matrix_UB_23      0.0257345000
_diffrn_orient_matrix_UB_31      -0.0366502000
_diffrn_orient_matrix_UB_32      0.0599795000
_diffrn_orient_matrix_UB_33      -0.0188344000
_diffrn_oxdiff_digest_frames     
;
015b5b46eb80dec18d31f9973dd00358c202808ef53
;
_diffrn_oxdiff_digest_hkl        
;
01e005b932f455c1417ef1145496993ff0d698
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24803
_reflns_number_total             28793
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         2.105
_refine_diff_density_min         -2.694
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1566
_refine_ls_number_reflns         28793
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+64.4201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          
;
One methylene linkage of one THF ligand is modeled as disordered
over two positions (0.61(3):0.39(3)). Hexyl chains C49-C54 and
C97-C102 are modeled as disordered over two positions each
(0.69(1):0.31(1) and 0.75(1):0.25(1), respectively). The
cocrystallized THF solvent molecule refined as partially
occupied (0.85(2)).

Analogous bond lengths and angles of the various disordered
moieties were restrained to be similar. The bond lengths of the
cocrystallized THF solvent molecule were restrained toward ideal
values. Anisotropic displacement parameters for proximal and
related atoms were restrained to be similar and/or constrained
to be equivalent. The anisotropic displacement parameters for the
hexyl chains were additionally restrained toward the expected
thermal motion with respect to bonding directions.
;
_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
2. Restrained distances
 O41-C103 = O41-C106
 1.44 with sigma of 0.02
 C103-C104 = C104-C105 = C105-C106
 1.53 with sigma of 0.02
 C24-C25 \\sim C24-C25' \\sim C25-C26 \\sim C25'-C26
 with sigma of 0.01
 N1-C49 \\sim N1-C49'
 with sigma of 0.01
 N3-C97 \\sim N3-C97'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C75 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
C93 \\sim C94 \\sim C95 \\sim C96: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C25) = Uanis(C25')
Uanis(C97) = Uanis(C97')
Uanis(C98) = Uanis(C98')
Uanis(C99) = Uanis(C99')
Uanis(C100) = Uanis(C00')
Uanis(C101) = Uanis(C01')
Uanis(C102) = Uanis(C02')
4. Rigid body (RIGU) restrains
 C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49', C50', C51', C52', C53', C54'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O41, C103, C104, C105, C106
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C98, C99, C100, C101, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C49, C50, C51, C52, C53, C54} sigma for 1-2: 0.02, 1-3: 0.04
as
{C49', C50', C51', C52', C53', C54'}
{N3, C85, C86, C87, C88, C89, C90} sigma for 1-2: 0.02, 1-3: 0.04
{N3, C91, C92, C93, C94, C95, C96} sigma for 1-2: 0.02, 1-3: 0.04
{N3, C97, C98, C99, C100, C101, C102} sigma for 1-2: 0.02, 1-3: 0.04
{N3, C97', C98', C99', C00', C01', C02'} sigma for 1-2: 0.02, 1-3: 0.04
as
{N3, C79, C80, C81, C82, C83, C84}
{C97, C98, C99, C100, C101, C102} sigma for 1-2: 0.02, 1-3: 0.04
as
{C97', C98', C99', C00', C01', C02'}
{O41, C106, C105, C104, C103} sigma for 1-2: 0.02, 1-3: 0.04
as
{O41, C103, C104, C105, C106}
6. Others
 Sof(D24C)=Sof(D24D)=Sof(C25')=Sof(D25C)=Sof(D25D)=Sof(D26C)=Sof(D26D)=1-FVAR(1)
 Sof(D24A)=Sof(D24B)=Sof(C25)=Sof(D25A)=Sof(D25B)=Sof(D26A)=Sof(D26B)=FVAR(1)
 Sof(C49')=Sof(H49C)=Sof(H49D)=Sof(C50')=Sof(H50C)=Sof(H50D)=Sof(C51')=
 Sof(H51C)=Sof(H51D)=Sof(C52')=Sof(H52C)=Sof(H52D)=Sof(C53')=Sof(H53C)=
 Sof(H53D)=Sof(C54')=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(2)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=
 Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(C97')=Sof(H97C)=Sof(H97D)=Sof(C98')=Sof(H98C)=Sof(H98D)=Sof(C99')=
 Sof(H99C)=Sof(H99D)=Sof(C00')=Sof(H00A)=Sof(H00B)=Sof(C01')=Sof(H01A)=
 Sof(H01B)=Sof(C02')=Sof(H02A)=Sof(H02B)=Sof(H02C)=1-FVAR(3)
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H10C)=Sof(H10D)=
 Sof(C102)=Sof(H10E)=Sof(H10F)=Sof(H10G)=FVAR(3)
 Sof(O41)=Sof(C103)=Sof(D10A)=Sof(D10B)=Sof(C104)=Sof(D10C)=Sof(D10D)=
 Sof(C105)=Sof(D10E)=Sof(D10F)=Sof(C106)=Sof(D10G)=Sof(D10H)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C23(D23A,D23B), C24(D24A,D24B), C24(D24C,D24D), C25(D25A,D25B), C25'(D25C,
 D25D), C26(D26A,D26B), C26(D26C,D26D), C27(D27A,D27B), C28(D28A,D28B),
 C29(D29A,D29B), C30(D30A,D30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
  C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C49'(H49C,H49D), C50'(H50C,
 H50D), C51'(H51C,H51D), C52'(H52C,H52D), C53'(H53C,H53D), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
  C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,
 H83B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
 C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B),
  C95(H95A,H95B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,
 H10B), C101(H10C,H10D), C97'(H97C,H97D), C98'(H98C,H98D), C99'(H99C,H99D),
 C00'(H00A,H00B), C01'(H01A,H01B), C103(D10A,D10B), C104(D10C,D10D), C105(D10E,
 D10F), C106(D10G,D10H)
7.b Me refined with riding coordinates:
 C54(H54A,H54B,H54C), C54'(H54D,H54E,H54F), C78(H78A,H78B,H78C), C84(H84A,H84B,
 H84C), C96(H96A,H96B,H96C), C102(H10E,H10F,H10G), C02'(H02A,H02B,H02C)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
7.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C36(H36A,H36B,
 H36C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C60(H60A,H60B,H60C), C66(H66A,
 H66B,H66C), C72(H72A,H72B,H72C), C90(H90A,H90B,H90C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
W1 W 0.76679(2) 0.54839(2) 0.27335(2) 0.03808(8) Uani 1 1 d . U . . .
W2 W 0.89352(2) 0.64695(2) 0.25139(2) 0.03962(9) Uani 1 1 d . U . . .
W3 W 0.87632(2) 0.77799(2) 0.17973(2) 0.03705(8) Uani 1 1 d . U . . .
W4 W 0.73461(2) 0.82916(2) 0.12820(2) 0.03536(8) Uani 1 1 d . U . . .
W5 W 0.61968(2) 0.74078(2) 0.15082(2) 0.03493(8) Uani 1 1 d . U . . .
W6 W 0.63644(2) 0.59292(2) 0.22644(2) 0.03585(8) Uani 1 1 d . U . . .
W7 W 0.78951(2) 0.71911(2) 0.32311(2) 0.03812(9) Uani 1 1 d . U . . .
W8 W 0.77356(2) 0.85389(2) 0.25164(2) 0.03757(8) Uani 1 1 d . U . . .
W9 W 0.65831(2) 0.76390(2) 0.27486(2) 0.03566(8) Uani 1 1 d . U . . .
Hf1 Hf 0.77554(2) 0.55035(2) 0.08134(2) 0.03908(9) Uani 1 1 d . U . . .
P1 P 0.75394(7) 0.69245(10) 0.20462(6) 0.0326(3) Uani 1 1 d . U . . .
Si1 Si 0.71321(8) 0.48340(11) 0.17606(7) 0.0371(4) Uani 1 1 d . U . . .
Si2 Si 0.89680(8) 0.62543(12) 0.14199(7) 0.0397(4) Uani 1 1 d . U . . .
Si3 Si 0.68982(8) 0.70056(12) 0.06404(7) 0.0384(4) Uani 1 1 d . U . . .
O1 O 0.7841(2) 0.4895(3) 0.31434(19) 0.0486(13) Uani 1 1 d . U . . .
O2 O 0.9517(2) 0.6212(3) 0.2860(2) 0.0513(14) Uani 1 1 d . U . . .
O3 O 0.9257(2) 0.8365(3) 0.1679(2) 0.0462(13) Uani 1 1 d . U . . .
O4 O 0.7385(2) 0.9046(3) 0.10158(18) 0.0438(12) Uani 1 1 d . U . . .
O5 O 0.5491(2) 0.7591(3) 0.13775(18) 0.0442(12) Uani 1 1 d . U . . .
O6 O 0.5714(2) 0.5639(3) 0.23893(18) 0.0428(12) Uani 1 1 d . U . . .
O7 O 0.8134(2) 0.7158(3) 0.37996(19) 0.0475(13) Uani 1 1 d . U . . .
O8 O 0.7889(2) 0.9366(3) 0.26325(19) 0.0474(13) Uani 1 1 d . U . . .
O9 O 0.6005(2) 0.7891(3) 0.30150(18) 0.0434(12) Uani 1 1 d . U . . .
O10 O 0.8402(2) 0.5772(3) 0.25936(17) 0.0401(11) Uani 1 1 d . U . . .
O11 O 0.6855(2) 0.5467(3) 0.27232(17) 0.0396(11) Uani 1 1 d . U . . .
O12 O 0.7670(2) 0.6280(3) 0.31081(16) 0.0405(12) Uani 1 1 d . U . . .
O13 O 0.73074(18) 0.6229(3) 0.21547(15) 0.0325(10) Uani 1 1 d . U . . .
O14 O 0.7596(2) 0.4914(3) 0.22050(18) 0.0423(12) Uani 1 1 d . U . . .
O15 O 0.9197(2) 0.7297(3) 0.22824(18) 0.0422(12) Uani 1 1 d . U . . .
O16 O 0.81753(19) 0.6901(3) 0.19937(15) 0.0325(10) Uani 1 1 d . U . . .
O17 O 0.8550(2) 0.6969(3) 0.29465(18) 0.0428(12) Uani 1 1 d . U . . .
O18 O 0.9098(2) 0.6041(3) 0.19575(19) 0.0425(12) Uani 1 1 d . U . . .
O19 O 0.8131(2) 0.8039(3) 0.13888(17) 0.0400(11) Uani 1 1 d . U . . .
O20 O 0.8401(2) 0.8252(3) 0.22610(17) 0.0398(11) Uani 1 1 d . U . . .
O21 O 0.8938(2) 0.7077(3) 0.13883(18) 0.0423(12) Uani 1 1 d . U . . .
O22 O 0.6537(2) 0.8217(3) 0.13086(17) 0.0383(11) Uani 1 1 d . U . . .
O23 O 0.71969(18) 0.7245(2) 0.16363(15) 0.0307(10) Uani 1 1 d . U . . .
O24 O 0.7405(2) 0.8591(3) 0.18983(17) 0.0383(11) Uani 1 1 d . U . . .
O25 O 0.7252(2) 0.7703(3) 0.07612(17) 0.0369(11) Uani 1 1 d . U . . .
O26 O 0.61568(19) 0.6533(3) 0.17758(17) 0.0378(11) Uani 1 1 d . U . . .
O27 O 0.6302(2) 0.7736(3) 0.21200(17) 0.0376(11) Uani 1 1 d . U . . .
O28 O 0.6366(2) 0.6986(3) 0.09541(16) 0.0380(11) Uani 1 1 d . U . . .
O29 O 0.6432(2) 0.6710(3) 0.26510(17) 0.0385(11) Uani 1 1 d . U . . .
O30 O 0.6549(2) 0.5233(3) 0.18532(17) 0.0395(11) Uani 1 1 d . U . . .
O31 O 0.8020(2) 0.8124(3) 0.30852(17) 0.0421(12) Uani 1 1 d . U . . .
O32 O 0.7110(2) 0.7409(3) 0.32631(17) 0.0417(12) Uani 1 1 d . U . . .
O33 O 0.74632(18) 0.7385(3) 0.24699(16) 0.0314(10) Uani 1 1 d . U . . .
O34 O 0.6984(2) 0.8476(3) 0.27066(17) 0.0387(11) Uani 1 1 d . U . . .
O35 O 0.7357(2) 0.5093(3) 0.13009(17) 0.0390(11) Uani 1 1 d . U . . .
O36 O 0.8409(2) 0.5897(3) 0.1194(2) 0.0451(12) Uani 1 1 d . U . . .
O37 O 0.7299(2) 0.6367(3) 0.07047(18) 0.0416(12) Uani 1 1 d . U . . .
O38 O 0.8126(3) 0.4645(3) 0.0630(2) 0.0504(14) Uani 1 1 d . U . . .
O39 O 0.8183(2) 0.5899(3) 0.01928(18) 0.0461(13) Uani 1 1 d . U . . .
O40 O 0.7031(3) 0.5117(3) 0.0305(2) 0.0553(15) Uani 1 1 d . U . . .
C1 C 0.6963(4) 0.3914(5) 0.1727(3) 0.0480(19) Uani 1 1 d . U . . .
C2 C 0.7283(4) 0.3449(5) 0.2005(4) 0.059(2) Uani 1 1 d . U . . .
H2 H 0.758791 0.360257 0.220247 0.071 Uiso 1 1 calc R . . . .
C3 C 0.7156(5) 0.2770(6) 0.1992(5) 0.081(4) Uani 1 1 d . U . . .
H3 H 0.736879 0.247232 0.218458 0.097 Uiso 1 1 calc R . . . .
C4 C 0.6708(6) 0.2532(6) 0.1691(5) 0.081(4) Uani 1 1 d . U . . .
H4 H 0.662788 0.207280 0.167577 0.097 Uiso 1 1 calc R . . . .
C5 C 0.6384(5) 0.2975(6) 0.1418(4) 0.071(3) Uani 1 1 d . U . . .
H5 H 0.607570 0.282028 0.122467 0.086 Uiso 1 1 calc R . . . .
C6 C 0.6521(4) 0.3659(5) 0.1432(4) 0.057(2) Uani 1 1 d . U . . .
H6 H 0.630831 0.395409 0.123770 0.069 Uiso 1 1 calc R . . . .
C7 C 0.9578(3) 0.6001(5) 0.1100(3) 0.0464(19) Uani 1 1 d . U . . .
C8 C 1.0043(4) 0.6426(6) 0.1073(4) 0.065(3) Uani 1 1 d . U . . .
H8 H 1.006376 0.683050 0.123304 0.078 Uiso 1 1 calc R . . . .
C9 C 1.0481(5) 0.6250(7) 0.0805(5) 0.090(4) Uani 1 1 d . U . . .
H9 H 1.078916 0.653756 0.078650 0.108 Uiso 1 1 calc R . . . .
C10 C 1.0449(5) 0.5655(7) 0.0574(4) 0.076(3) Uani 1 1 d . U . . .
H10 H 1.072930 0.555014 0.038594 0.091 Uiso 1 1 calc R . . . .
C11 C 1.0014(4) 0.5206(6) 0.0612(3) 0.062(3) Uani 1 1 d . U . . .
H11 H 1.000913 0.479049 0.046521 0.074 Uiso 1 1 calc R . . . .
C12 C 0.9576(4) 0.5385(5) 0.0877(3) 0.057(2) Uani 1 1 d . U . . .
H12 H 0.927796 0.508536 0.090258 0.068 Uiso 1 1 calc R . . . .
C13 C 0.6552(4) 0.7069(5) 0.0044(3) 0.0461(18) Uani 1 1 d . U . . .
C14 C 0.5963(4) 0.7157(6) -0.0037(3) 0.058(2) Uani 1 1 d . U . . .
H14 H 0.574667 0.719733 0.020771 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5694(5) 0.7186(7) -0.0479(4) 0.071(3) Uani 1 1 d . U . . .
H15 H 0.530163 0.724882 -0.052504 0.085 Uiso 1 1 calc R . . . .
C16 C 0.6003(6) 0.7121(7) -0.0847(3) 0.082(4) Uani 1 1 d . U . . .
H16 H 0.582036 0.713416 -0.114179 0.099 Uiso 1 1 calc R . . . .
C17 C 0.6587(6) 0.7036(8) -0.0776(3) 0.089(4) Uani 1 1 d . U . . .
H17 H 0.680132 0.700323 -0.102234 0.107 Uiso 1 1 calc R . . . .
C18 C 0.6851(5) 0.7000(7) -0.0337(3) 0.075(3) Uani 1 1 d . U . . .
H18 H 0.724206 0.692658 -0.029453 0.090 Uiso 1 1 calc R . . . .
C19 C 0.8216(6) 0.3967(6) 0.0676(5) 0.082(4) Uani 1 1 d . U . . .
C20 C 0.7629(7) 0.3590(8) 0.0585(7) 0.112(6) Uani 1 1 d . U . . .
H20A H 0.737299 0.375276 0.079290 0.167 Uiso 1 1 calc GR . . . .
H20B H 0.768732 0.311410 0.062987 0.167 Uiso 1 1 calc GR . . . .
H20C H 0.746979 0.367236 0.027797 0.167 Uiso 1 1 calc GR . . . .
C21 C 0.8466(7) 0.3821(10) 0.1165(7) 0.128(8) Uani 1 1 d . U . . .
H21A H 0.880706 0.408074 0.123366 0.192 Uiso 1 1 calc GR . . . .
H21B H 0.855412 0.334929 0.119585 0.192 Uiso 1 1 calc GR . . . .
H21C H 0.819376 0.394098 0.137142 0.192 Uiso 1 1 calc GR . . . .
C22 C 0.8605(9) 0.3715(8) 0.0319(7) 0.127(7) Uani 1 1 d . U . . .
H22A H 0.846304 0.387896 0.002320 0.191 Uiso 1 1 calc GR . . . .
H22B H 0.860900 0.323123 0.031693 0.191 Uiso 1 1 calc GR . . . .
H22C H 0.898510 0.388053 0.039708 0.191 Uiso 1 1 calc GR . . . .
C23 C 0.8383(4) 0.6592(5) 0.0182(3) 0.052(2) Uani 1 1 d . U . . .
D23A D 0.867591 0.667443 0.043144 0.062 Uiso 1 1 calc R . . . .
D23B D 0.807193 0.690476 0.020715 0.062 Uiso 1 1 calc R . . . .
C24 C 0.8620(6) 0.6674(7) -0.0267(5) 0.089(4) Uani 1 1 d D U . . .
D24A D 0.840727 0.701233 -0.045101 0.107 Uiso 0.61(3) 1 calc R . P A 1
D24B D 0.901652 0.680991 -0.022240 0.107 Uiso 0.61(3) 1 calc R . P A 1
D24C D 0.832274 0.678410 -0.050744 0.107 Uiso 0.39(3) 1 calc R . P A 2
D24D D 0.891121 0.702062 -0.025256 0.107 Uiso 0.39(3) 1 calc R . P A 2
C25 C 0.8563(12) 0.6004(6) -0.0492(5) 0.075(5) Uani 0.61(3) 1 d D U P A 1
D25A D 0.890199 0.589638 -0.063832 0.090 Uiso 0.61(3) 1 calc R . P A 1
D25B D 0.823570 0.599422 -0.071882 0.090 Uiso 0.61(3) 1 calc R . P A 1
C25' C 0.8864(14) 0.5996(6) -0.0338(15) 0.075(5) Uani 0.39(3) 1 d D U P A 2
D25C D 0.925351 0.596814 -0.019689 0.090 Uiso 0.39(3) 1 calc R . P A 2
D25D D 0.885991 0.589653 -0.065994 0.090 Uiso 0.39(3) 1 calc R . P A 2
C26 C 0.8489(4) 0.5522(6) -0.0116(3) 0.061(2) Uani 1 1 d D U . . .
D26A D 0.827445 0.512925 -0.022883 0.073 Uiso 0.61(3) 1 calc R . P A 1
D26B D 0.885551 0.537650 0.003064 0.073 Uiso 0.61(3) 1 calc R . P A 1
D26C D 0.822550 0.530563 -0.034440 0.073 Uiso 0.39(3) 1 calc R . P A 2
D26D D 0.871677 0.517558 0.004774 0.073 Uiso 0.39(3) 1 calc R . P A 2
C27 C 0.6433(5) 0.5159(8) 0.0411(5) 0.080(4) Uani 1 1 d . U . . .
D27A D 0.637266 0.556538 0.058240 0.096 Uiso 1 1 calc R . . . .
D27B D 0.633632 0.477151 0.058812 0.096 Uiso 1 1 calc R . . . .
C28 C 0.6078(6) 0.5172(10) -0.0037(5) 0.104(5) Uani 1 1 d . U . . .
D28A D 0.572563 0.492399 -0.002093 0.125 Uiso 1 1 calc R . . . .
D28B D 0.598690 0.563143 -0.013039 0.125 Uiso 1 1 calc R . . . .
C29 C 0.6433(7) 0.4846(11) -0.0352(5) 0.116(6) Uani 1 1 d . U . . .
D29A D 0.634127 0.501168 -0.065995 0.139 Uiso 1 1 calc R . . . .
D29B D 0.638457 0.436031 -0.035029 0.139 Uiso 1 1 calc R . . . .
C30 C 0.7031(7) 0.5039(9) -0.0172(4) 0.098(5) Uani 1 1 d . U . . .
D30A D 0.729696 0.468900 -0.023961 0.118 Uiso 1 1 calc R . . . .
D30B D 0.714014 0.545724 -0.030914 0.118 Uiso 1 1 calc R . . . .
N1 N 0.7418(3) 0.9228(5) -0.0387(2) 0.0538(18) Uani 1 1 d D U . . .
C31 C 0.7049(4) 0.9545(6) -0.0056(3) 0.059(2) Uani 1 1 d . U . . .
H31A H 0.690707 0.997192 -0.018089 0.071 Uiso 1 1 calc R . . . .
H31B H 0.728587 0.964138 0.022510 0.071 Uiso 1 1 calc R . . . .
C32 C 0.6544(4) 0.9126(7) 0.0060(3) 0.065(3) Uani 1 1 d . U . . .
H32A H 0.632381 0.898305 -0.021980 0.079 Uiso 1 1 calc R . . . .
H32B H 0.667980 0.872457 0.022478 0.079 Uiso 1 1 calc R . . . .
C33 C 0.6167(5) 0.9524(8) 0.0345(4) 0.086(4) Uani 1 1 d . U . . .
H33A H 0.604491 0.993507 0.018522 0.104 Uiso 1 1 calc R . . . .
H33B H 0.638263 0.964960 0.062989 0.104 Uiso 1 1 calc R . . . .
C34 C 0.5637(5) 0.9109(7) 0.0445(4) 0.074(3) Uani 1 1 d . U . . .
H34A H 0.545413 0.893015 0.016089 0.089 Uiso 1 1 calc R . . . .
H34B H 0.575956 0.872982 0.063849 0.089 Uiso 1 1 calc R . . . .
C35 C 0.5207(6) 0.9518(9) 0.0675(6) 0.102(5) Uani 1 1 d . U . . .
H35A H 0.506723 0.988458 0.047638 0.122 Uiso 1 1 calc R . . . .
H35B H 0.539090 0.971339 0.095387 0.122 Uiso 1 1 calc R . . . .
C36 C 0.4707(6) 0.9080(11) 0.0786(6) 0.118(6) Uani 1 1 d . U . . .
H36A H 0.484637 0.864844 0.089478 0.177 Uiso 1 1 calc GR . . . .
H36B H 0.444797 0.902064 0.051692 0.177 Uiso 1 1 calc GR . . . .
H36C H 0.451349 0.929671 0.101735 0.177 Uiso 1 1 calc GR . . . .
C37 C 0.7770(4) 0.8676(5) -0.0155(3) 0.055(2) Uani 1 1 d . U . . .
H37A H 0.792624 0.840481 -0.038542 0.066 Uiso 1 1 calc R . . . .
H37B H 0.752038 0.838712 0.000151 0.066 Uiso 1 1 calc R . . . .
C38 C 0.8256(4) 0.8905(6) 0.0187(3) 0.060(2) Uani 1 1 d . U . . .
H38A H 0.845378 0.927776 0.005950 0.072 Uiso 1 1 calc R . . . .
H38B H 0.810407 0.906415 0.046096 0.072 Uiso 1 1 calc R . . . .
C39 C 0.8669(4) 0.8339(6) 0.0306(4) 0.062(2) Uani 1 1 d . U . . .
H39A H 0.873266 0.809693 0.003038 0.075 Uiso 1 1 calc R . . . .
H39B H 0.850083 0.802594 0.050705 0.075 Uiso 1 1 calc R . . . .
C40 C 0.9238(4) 0.8577(6) 0.0537(4) 0.063(3) Uani 1 1 d . U . . .
H40A H 0.938964 0.891774 0.034613 0.075 Uiso 1 1 calc R . . . .
H40B H 0.917512 0.879028 0.082339 0.075 Uiso 1 1 calc R . . . .
C41 C 0.9674(5) 0.8034(7) 0.0629(5) 0.081(3) Uani 1 1 d . U . . .
H41A H 0.973186 0.781350 0.034394 0.098 Uiso 1 1 calc R . . . .
H41B H 0.952837 0.769959 0.082705 0.098 Uiso 1 1 calc R . . . .
C42 C 1.0241(5) 0.8289(9) 0.0848(5) 0.095(5) Uani 1 1 d . U . . .
H42A H 1.019386 0.847394 0.114228 0.142 Uiso 1 1 calc GR . . . .
H42B H 1.038229 0.863281 0.065934 0.142 Uiso 1 1 calc GR . . . .
H42C H 1.050826 0.792263 0.088077 0.142 Uiso 1 1 calc GR . . . .
C43 C 0.7800(4) 0.9764(6) -0.0549(3) 0.059(2) Uani 1 1 d . U . . .
H43A H 0.799279 0.998736 -0.028377 0.071 Uiso 1 1 calc R . . . .
H43B H 0.756429 1.009827 -0.071763 0.071 Uiso 1 1 calc R . . . .
C44 C 0.8255(4) 0.9516(6) -0.0852(3) 0.060(2) Uani 1 1 d . U . . .
H44A H 0.846308 0.914122 -0.070398 0.072 Uiso 1 1 calc R . . . .
H44B H 0.806904 0.935782 -0.114055 0.072 Uiso 1 1 calc R . . . .
C45 C 0.8675(5) 1.0087(7) -0.0939(4) 0.071(3) Uani 1 1 d . U . . .
H45A H 0.846626 1.045612 -0.109354 0.086 Uiso 1 1 calc R . . . .
H45B H 0.884944 1.025508 -0.064864 0.086 Uiso 1 1 calc R . . . .
C46 C 0.9133(5) 0.9861(8) -0.1219(4) 0.084(4) Uani 1 1 d . U . . .
H46A H 0.935325 1.025371 -0.128948 0.101 Uiso 1 1 calc R . . . .
H46B H 0.895227 0.968712 -0.150576 0.101 Uiso 1 1 calc R . . . .
C47 C 0.9539(6) 0.9334(9) -0.1014(5) 0.096(4) Uani 1 1 d . U . . .
H47A H 0.979091 0.919129 -0.123596 0.115 Uiso 1 1 calc R . . . .
H47B H 0.932871 0.894321 -0.092609 0.115 Uiso 1 1 calc R . . . .
C48 C 0.9896(8) 0.9636(10) -0.0587(6) 0.116(6) Uani 1 1 d . U . . .
H48A H 0.964642 0.976233 -0.036439 0.174 Uiso 1 1 calc GR . . . .
H48B H 1.009895 1.002695 -0.067522 0.174 Uiso 1 1 calc GR . . . .
H48C H 1.016333 0.930512 -0.045906 0.174 Uiso 1 1 calc GR . . . .
C49 C 0.7089(19) 0.8789(17) -0.0753(15) 0.049(8) Uani 0.306(14) 1 d D U P B 1
H49A H 0.735034 0.860263 -0.095317 0.059 Uiso 0.306(14) 1 calc R . P B 1
H49B H 0.690905 0.841740 -0.060900 0.059 Uiso 0.306(14) 1 calc R . P B 1
C50 C 0.6636(12) 0.9208(17) -0.1031(11) 0.049(6) Uani 0.306(14) 1 d D U P B 1
H50A H 0.681012 0.945675 -0.126343 0.058 Uiso 0.306(14) 1 calc R . P B 1
H50B H 0.647542 0.953185 -0.083321 0.058 Uiso 0.306(14) 1 calc R . P B 1
C51 C 0.6157(10) 0.8760(15) -0.1258(8) 0.050(5) Uani 0.306(14) 1 d D U P B 1
H51A H 0.598863 0.850820 -0.102417 0.060 Uiso 0.306(14) 1 calc R . P B 1
H51B H 0.632106 0.843663 -0.145470 0.060 Uiso 0.306(14) 1 calc R . P B 1
C52 C 0.5683(9) 0.9157(14) -0.1543(9) 0.051(5) Uani 0.306(14) 1 d D U P B 1
H52A H 0.551529 0.947890 -0.134822 0.062 Uiso 0.306(14) 1 calc R . P B 1
H52B H 0.584869 0.940812 -0.177928 0.062 Uiso 0.306(14) 1 calc R . P B 1
C53 C 0.5226(13) 0.8698(19) -0.1759(11) 0.057(6) Uani 0.306(14) 1 d D U P B 1
H53A H 0.540051 0.834037 -0.192147 0.069 Uiso 0.306(14) 1 calc R . P B 1
H53B H 0.497594 0.895077 -0.197773 0.069 Uiso 0.306(14) 1 calc R . P B 1
C54 C 0.4876(15) 0.839(2) -0.1403(16) 0.059(4) Uani 0.306(14) 1 d D U P B 1
H54A H 0.458922 0.809601 -0.155227 0.089 Uiso 0.306(14) 1 calc R . P B 1
H54B H 0.512213 0.812823 -0.118936 0.089 Uiso 0.306(14) 1 calc R . P B 1
H54C H 0.469792 0.873811 -0.124557 0.089 Uiso 0.306(14) 1 calc R . P B 1
C49' C 0.7051(8) 0.8984(9) -0.0815(6) 0.049(4) Uani 0.694(14) 1 d D U P B 2
H49C H 0.729995 0.877227 -0.101501 0.059 Uiso 0.694(14) 1 calc R . P B 2
H49D H 0.679488 0.863833 -0.072354 0.059 Uiso 0.694(14) 1 calc R . P B 2
C50' C 0.6696(5) 0.9515(9) -0.1089(5) 0.046(3) Uani 0.694(14) 1 d D U P B 2
H50C H 0.694086 0.978537 -0.126108 0.055 Uiso 0.694(14) 1 calc R . P B 2
H50D H 0.651911 0.981137 -0.088285 0.055 Uiso 0.694(14) 1 calc R . P B 2
C51' C 0.6235(5) 0.9178(7) -0.1415(3) 0.045(3) Uani 0.694(14) 1 d D U P B 2
H51C H 0.639998 0.879085 -0.155321 0.054 Uiso 0.694(14) 1 calc R . P B 2
H51D H 0.611442 0.949401 -0.165736 0.054 Uiso 0.694(14) 1 calc R . P B 2
C52' C 0.5707(5) 0.8945(8) -0.1194(5) 0.057(3) Uani 0.694(14) 1 d D U P B 2
H52C H 0.581830 0.860929 -0.096268 0.068 Uiso 0.694(14) 1 calc R . P B 2
H52D H 0.554426 0.932578 -0.104603 0.068 Uiso 0.694(14) 1 calc R . P B 2
C53' C 0.5265(5) 0.8649(9) -0.1543(5) 0.052(3) Uani 0.694(14) 1 d D U P B 2
H53C H 0.541968 0.825082 -0.167583 0.062 Uiso 0.694(14) 1 calc R . P B 2
H53D H 0.517292 0.897441 -0.178440 0.062 Uiso 0.694(14) 1 calc R . P B 2
C54' C 0.4721(7) 0.8458(10) -0.1333(7) 0.062(4) Uani 0.694(14) 1 d D U P B 2
H54D H 0.444992 0.827140 -0.156412 0.092 Uiso 0.694(14) 1 calc R . P B 2
H54E H 0.480882 0.812911 -0.109712 0.092 Uiso 0.694(14) 1 calc R . P B 2
H54F H 0.456224 0.885219 -0.120562 0.092 Uiso 0.694(14) 1 calc R . P B 2
N2 N 0.5334(3) 0.3733(4) 0.2568(3) 0.0535(18) Uani 1 1 d . U . . .
C55 C 0.5172(4) 0.3060(5) 0.2751(4) 0.057(2) Uani 1 1 d . U . . .
H55A H 0.478065 0.296499 0.263673 0.068 Uiso 1 1 calc R . . . .
H55B H 0.518796 0.309345 0.308035 0.068 Uiso 1 1 calc R . . . .
C56 C 0.5536(5) 0.2473(6) 0.2636(4) 0.076(3) Uani 1 1 d . U . . .
H56A H 0.593247 0.257284 0.273134 0.091 Uiso 1 1 calc R . . . .
H56B H 0.549685 0.240733 0.230816 0.091 Uiso 1 1 calc R . . . .
C57 C 0.5368(5) 0.1827(6) 0.2866(5) 0.074(3) Uani 1 1 d . U . . .
H57A H 0.499582 0.168651 0.272831 0.089 Uiso 1 1 calc R . . . .
H57B H 0.533530 0.192143 0.318462 0.089 Uiso 1 1 calc R . . . .
C58 C 0.5789(6) 0.1240(8) 0.2834(6) 0.097(4) Uani 1 1 d . U . . .
H58A H 0.565314 0.085299 0.299295 0.117 Uiso 1 1 calc R . . . .
H58B H 0.579346 0.111572 0.251669 0.117 Uiso 1 1 calc R . . . .
C59 C 0.6400(7) 0.1397(10) 0.3034(7) 0.109(5) Uani 1 1 d . U . . .
H59A H 0.655486 0.174937 0.285408 0.130 Uiso 1 1 calc R . . . .
H59B H 0.663365 0.099783 0.301428 0.130 Uiso 1 1 calc R . . . .
C60 C 0.6431(8) 0.1630(11) 0.3540(7) 0.124(6) Uani 1 1 d . U . . .
H60A H 0.618747 0.201433 0.356256 0.187 Uiso 1 1 calc GR . . . .
H60B H 0.681558 0.175008 0.364510 0.187 Uiso 1 1 calc GR . . . .
H60C H 0.630714 0.126940 0.372317 0.187 Uiso 1 1 calc GR . . . .
C61 C 0.5029(4) 0.4292(5) 0.2809(3) 0.058(2) Uani 1 1 d . U . . .
H61A H 0.513699 0.425655 0.313372 0.069 Uiso 1 1 calc R . . . .
H61B H 0.516255 0.472496 0.270959 0.069 Uiso 1 1 calc R . . . .
C62 C 0.4384(4) 0.4280(6) 0.2726(4) 0.063(2) Uani 1 1 d . U . . .
H62A H 0.426425 0.437974 0.240845 0.075 Uiso 1 1 calc R . . . .
H62B H 0.424245 0.383674 0.279504 0.075 Uiso 1 1 calc R . . . .
C63 C 0.4152(5) 0.4798(6) 0.3025(4) 0.072(3) Uani 1 1 d . U . . .
H63A H 0.434625 0.522077 0.298280 0.086 Uiso 1 1 calc R . . . .
H63B H 0.424646 0.466123 0.333909 0.086 Uiso 1 1 calc R . . . .
C64 C 0.3521(5) 0.4925(6) 0.2952(4) 0.072(3) Uani 1 1 d . U . . .
H64A H 0.342774 0.505786 0.263675 0.087 Uiso 1 1 calc R . . . .
H64B H 0.332821 0.450049 0.299388 0.087 Uiso 1 1 calc R . . . .
C65 C 0.3277(6) 0.5440(7) 0.3245(5) 0.080(3) Uani 1 1 d . U . . .
H65A H 0.337397 0.531087 0.356020 0.096 Uiso 1 1 calc R . . . .
H65B H 0.346513 0.586642 0.319962 0.096 Uiso 1 1 calc R . . . .
C66 C 0.2675(6) 0.5553(10) 0.3178(7) 0.123(7) Uani 1 1 d . U . . .
H66A H 0.255903 0.561037 0.285887 0.184 Uiso 1 1 calc GR . . . .
H66B H 0.258217 0.595133 0.333973 0.184 Uiso 1 1 calc GR . . . .
H66C H 0.248025 0.517217 0.329019 0.184 Uiso 1 1 calc GR . . . .
C67 C 0.5156(4) 0.3735(5) 0.2059(3) 0.055(2) Uani 1 1 d . U . . .
H67A H 0.537029 0.338660 0.192161 0.066 Uiso 1 1 calc R . . . .
H67B H 0.475698 0.361030 0.201138 0.066 Uiso 1 1 calc R . . . .
C68 C 0.5233(4) 0.4389(6) 0.1807(3) 0.060(2) Uani 1 1 d . U . . .
H68A H 0.563166 0.451685 0.183915 0.073 Uiso 1 1 calc R . . . .
H68B H 0.501784 0.474628 0.193532 0.073 Uiso 1 1 calc R . . . .
C69 C 0.5024(5) 0.4298(6) 0.1301(4) 0.068(3) Uani 1 1 d . U . . .
H69A H 0.518410 0.388468 0.119292 0.082 Uiso 1 1 calc R . . . .
H69B H 0.461329 0.425068 0.126949 0.082 Uiso 1 1 calc R . . . .
C70 C 0.5181(5) 0.4868(7) 0.1011(4) 0.071(3) Uani 1 1 d . U . . .
H70A H 0.505931 0.476082 0.069508 0.085 Uiso 1 1 calc R . . . .
H70B H 0.559297 0.491067 0.104044 0.085 Uiso 1 1 calc R . . . .
C71 C 0.4922(5) 0.5552(7) 0.1127(4) 0.077(3) Uani 1 1 d . U . . .
H71A H 0.451298 0.550256 0.112586 0.092 Uiso 1 1 calc R . . . .
H71B H 0.507511 0.568651 0.143085 0.092 Uiso 1 1 calc R . . . .
C72 C 0.5047(5) 0.6110(8) 0.0786(5) 0.085(4) Uani 1 1 d . U . . .
H72A H 0.544954 0.619443 0.080855 0.128 Uiso 1 1 calc GR . . . .
H72B H 0.485177 0.651636 0.085587 0.128 Uiso 1 1 calc GR . . . .
H72C H 0.491772 0.596779 0.048223 0.128 Uiso 1 1 calc GR . . . .
C73 C 0.5975(4) 0.3857(6) 0.2647(4) 0.059(2) Uani 1 1 d . U . . .
H73A H 0.605629 0.430605 0.254073 0.071 Uiso 1 1 calc R . . . .
H73B H 0.616686 0.353680 0.246581 0.071 Uiso 1 1 calc R . . . .
C74 C 0.6219(5) 0.3789(7) 0.3148(4) 0.067(3) Uani 1 1 d . U . . .
H74A H 0.616452 0.420940 0.330671 0.080 Uiso 1 1 calc R . . . .
H74B H 0.601634 0.343697 0.329336 0.080 Uiso 1 1 calc R . . . .
C75 C 0.6852(5) 0.3619(9) 0.3184(5) 0.097(4) Uani 1 1 d . U . . .
H75A H 0.705666 0.398239 0.305287 0.116 Uiso 1 1 calc R . . . .
H75B H 0.690776 0.321189 0.301173 0.116 Uiso 1 1 calc R . . . .
C76 C 0.7102(6) 0.3511(11) 0.3692(6) 0.118(5) Uani 1 1 d . U . . .
H76A H 0.711715 0.393865 0.385182 0.141 Uiso 1 1 calc R . . . .
H76B H 0.685691 0.320844 0.384170 0.141 Uiso 1 1 calc R . . . .
C77 C 0.7712(7) 0.3204(13) 0.3708(7) 0.140(6) Uani 1 1 d . U . . .
H77A H 0.770075 0.278335 0.353934 0.168 Uiso 1 1 calc R . . . .
H77B H 0.796283 0.351373 0.356979 0.168 Uiso 1 1 calc R . . . .
C78 C 0.7936(9) 0.3078(15) 0.4214(8) 0.181(10) Uani 1 1 d . U . . .
H78A H 0.831189 0.288944 0.423025 0.272 Uiso 1 1 calc R . . . .
H78B H 0.794752 0.349772 0.437714 0.272 Uiso 1 1 calc R . . . .
H78C H 0.768639 0.276999 0.434679 0.272 Uiso 1 1 calc R . . . .
N3 N 0.9501(3) 0.9784(4) 0.2645(3) 0.079(3) Uani 1 1 d D U . . .
C79 C 0.9132(4) 0.9782(6) 0.2193(4) 0.070(3) Uani 1 1 d D U . . .
H79A H 0.923847 0.939601 0.201895 0.084 Uiso 1 1 calc R . . . .
H79B H 0.873971 0.971857 0.225403 0.084 Uiso 1 1 calc R . . . .
C80 C 0.9161(6) 1.0401(7) 0.1903(4) 0.087(4) Uani 1 1 d D U . . .
H80A H 0.955474 1.049841 0.185795 0.105 Uiso 1 1 calc R . . . .
H80B H 0.900771 1.078570 0.205247 0.105 Uiso 1 1 calc R . . . .
C81 C 0.8818(6) 1.0279(7) 0.1444(5) 0.099(4) Uani 1 1 d D U . . .
H81A H 0.901476 0.994665 0.127658 0.119 Uiso 1 1 calc R . . . .
H81B H 0.845075 1.009295 0.149627 0.119 Uiso 1 1 calc R . . . .
C82 C 0.8726(8) 1.0900(8) 0.1158(6) 0.118(5) Uani 1 1 d D U . . .
H82A H 0.909188 1.108718 0.110133 0.142 Uiso 1 1 calc R . . . .
H82B H 0.852774 1.123492 0.132248 0.142 Uiso 1 1 calc R . . . .
C83 C 0.8384(10) 1.0751(10) 0.0711(7) 0.145(7) Uani 1 1 d D U . . .
H83A H 0.859957 1.044547 0.053721 0.174 Uiso 1 1 calc R . . . .
H83B H 0.803521 1.052379 0.076961 0.174 Uiso 1 1 calc R . . . .
C84 C 0.8238(16) 1.1367(13) 0.0433(10) 0.234(14) Uani 1 1 d D U . . .
H84A H 0.802105 1.124054 0.015322 0.352 Uiso 1 1 calc R . . . .
H84B H 0.801721 1.166716 0.060020 0.352 Uiso 1 1 calc R . . . .
H84C H 0.858182 1.158880 0.036770 0.352 Uiso 1 1 calc R . . . .
C85 C 1.0131(4) 0.9752(7) 0.2569(5) 0.086(4) Uani 1 1 d D U . . .
H85A H 1.022273 1.014489 0.239473 0.103 Uiso 1 1 calc R . . . .
H85B H 1.035509 0.977811 0.286318 0.103 Uiso 1 1 calc R . . . .
C86 C 1.0304(4) 0.9131(6) 0.2327(5) 0.085(4) Uani 1 1 d D U . . .
H86A H 1.016466 0.916079 0.200693 0.102 Uiso 1 1 calc R . . . .
H86B H 1.013284 0.873773 0.245319 0.102 Uiso 1 1 calc R . . . .
C87 C 1.0950(4) 0.9049(8) 0.2374(5) 0.096(5) Uani 1 1 d D U . . .
H87A H 1.111880 0.945933 0.226877 0.115 Uiso 1 1 calc R . . . .
H87B H 1.108296 0.899489 0.269406 0.115 Uiso 1 1 calc R . . . .
C88 C 1.1155(6) 0.8469(9) 0.2117(6) 0.111(6) Uani 1 1 d D U . . .
H88A H 1.156088 0.842218 0.220166 0.133 Uiso 1 1 calc R . . . .
H88B H 1.110257 0.858017 0.179582 0.133 Uiso 1 1 calc R . . . .
C89 C 1.0885(11) 0.7796(9) 0.2178(9) 0.173(11) Uani 1 1 d D U . . .
H89A H 1.105938 0.746796 0.199173 0.208 Uiso 1 1 calc R . . . .
H89B H 1.048442 0.782464 0.206594 0.208 Uiso 1 1 calc R . . . .
C90 C 1.0934(16) 0.7544(16) 0.2664(10) 0.222(16) Uani 1 1 d D U . . .
H90A H 1.126561 0.773590 0.283057 0.333 Uiso 1 1 calc GR . . . .
H90B H 1.096568 0.706085 0.266588 0.333 Uiso 1 1 calc GR . . . .
H90C H 1.060088 0.767402 0.280435 0.333 Uiso 1 1 calc GR . . . .
C91 C 0.9322(4) 0.9171(6) 0.2901(4) 0.076(3) Uani 1 1 d D U . . .
H91A H 0.893114 0.923542 0.296569 0.092 Uiso 1 1 calc R . . . .
H91B H 0.932834 0.878246 0.270138 0.092 Uiso 1 1 calc R . . . .
C92 C 0.9675(5) 0.9008(8) 0.3341(5) 0.108(5) Uani 1 1 d D U . . .
H92A H 0.962587 0.935577 0.356492 0.129 Uiso 1 1 calc R . . . .
H92B H 1.007542 0.899022 0.329201 0.129 Uiso 1 1 calc R . . . .
C93 C 0.9485(6) 0.8329(9) 0.3512(6) 0.120(6) Uani 1 1 d D U . . .
H93A H 0.910567 0.837453 0.360807 0.144 Uiso 1 1 calc R . . . .
H93B H 0.946426 0.800590 0.326391 0.144 Uiso 1 1 calc R . . . .
C94 C 0.9867(8) 0.8069(11) 0.3892(7) 0.144(6) Uani 1 1 d D U . . .
H94A H 0.985215 0.837129 0.414844 0.172 Uiso 1 1 calc R . . . .
H94B H 1.025284 0.808247 0.380531 0.172 Uiso 1 1 calc R . . . .
C95 C 0.9752(10) 0.7375(11) 0.4045(8) 0.159(7) Uani 1 1 d D U . . .
H95A H 0.981416 0.705470 0.380637 0.191 Uiso 1 1 calc R . . . .
H95B H 0.935846 0.733822 0.411008 0.191 Uiso 1 1 calc R . . . .
C96 C 1.0145(14) 0.7220(16) 0.4467(10) 0.219(13) Uani 1 1 d D U . . .
H96A H 1.007287 0.677147 0.456909 0.328 Uiso 1 1 calc R . . . .
H96B H 1.053317 0.725447 0.439977 0.328 Uiso 1 1 calc R . . . .
H96C H 1.007888 0.753711 0.470253 0.328 Uiso 1 1 calc R . . . .
C97 C 0.9409(9) 1.0391(10) 0.2947(10) 0.102(6) Uani 0.748(12) 1 d D U P C 1
H97A H 0.958329 1.028791 0.325135 0.123 Uiso 0.748(12) 1 calc R . P C 1
H97B H 0.961757 1.076823 0.283641 0.123 Uiso 0.748(12) 1 calc R . P C 1
C98 C 0.8817(10) 1.0625(12) 0.2989(10) 0.102(4) Uani 0.748(12) 1 d D U P C 1
H98A H 0.858963 1.053692 0.270290 0.123 Uiso 0.748(12) 1 calc R . P C 1
H98B H 0.882605 1.110981 0.303370 0.123 Uiso 0.748(12) 1 calc R . P C 1
C99 C 0.8517(8) 1.0310(12) 0.3370(7) 0.115(6) Uani 0.748(12) 1 d D U P C 1
H99A H 0.845996 0.983432 0.330446 0.138 Uiso 0.748(12) 1 calc R . P C 1
H99B H 0.876584 1.034560 0.365188 0.138 Uiso 0.748(12) 1 calc R . P C 1
C100 C 0.7952(10) 1.0620(12) 0.3442(8) 0.136(8) Uani 0.748(12) 1 d D U P C 1
H10A H 0.801788 1.108866 0.352640 0.163 Uiso 0.748(12) 1 calc R . P C 1
H10B H 0.771848 1.061776 0.315130 0.163 Uiso 0.748(12) 1 calc R . P C 1
C101 C 0.7613(13) 1.0308(12) 0.3787(8) 0.149(9) Uani 0.748(12) 1 d D U P C 1
H10C H 0.730682 1.061267 0.384400 0.179 Uiso 0.748(12) 1 calc R . P C 1
H10D H 0.785626 1.025504 0.406976 0.179 Uiso 0.748(12) 1 calc R . P C 1
C102 C 0.7358(16) 0.9627(13) 0.3648(10) 0.175(13) Uani 0.748(12) 1 d D U P C 1
H10E H 0.714758 0.945781 0.388500 0.262 Uiso 0.748(12) 1 calc R . P C 1
H10F H 0.710815 0.967471 0.337187 0.262 Uiso 0.748(12) 1 calc R . P C 1
H10G H 0.765827 0.931663 0.359792 0.262 Uiso 0.748(12) 1 calc R . P C 1
C97' C 0.941(2) 1.049(2) 0.284(4) 0.102(6) Uani 0.252(12) 1 d D U P C 2
H97C H 0.967796 1.055544 0.310236 0.123 Uiso 0.252(12) 1 calc R . P C 2
H97D H 0.948787 1.081929 0.261026 0.123 Uiso 0.252(12) 1 calc R . P C 2
C98' C 0.882(2) 1.061(3) 0.297(3) 0.102(4) Uani 0.252(12) 1 d D U P C 2
H98C H 0.869106 1.020868 0.311739 0.123 Uiso 0.252(12) 1 calc R . P C 2
H98D H 0.856178 1.068130 0.269331 0.123 Uiso 0.252(12) 1 calc R . P C 2
C99' C 0.879(2) 1.121(3) 0.3281(18) 0.115(6) Uani 0.252(12) 1 d D U P C 2
H99C H 0.889498 1.106522 0.359254 0.138 Uiso 0.252(12) 1 calc R . P C 2
H99D H 0.907237 1.154071 0.320746 0.138 Uiso 0.252(12) 1 calc R . P C 2
C00' C 0.822(2) 1.154(3) 0.3253(18) 0.136(8) Uani 0.252(12) 1 d D U P C 2
H00A H 0.807457 1.156353 0.293490 0.163 Uiso 0.252(12) 1 calc R . P C 2
H00B H 0.827753 1.200205 0.336097 0.163 Uiso 0.252(12) 1 calc R . P C 2
C01' C 0.779(2) 1.122(4) 0.3512(19) 0.149(9) Uani 0.252(12) 1 d D U P C 2
H01A H 0.779670 1.073254 0.345935 0.179 Uiso 0.252(12) 1 calc R . P C 2
H01B H 0.741552 1.137909 0.339486 0.179 Uiso 0.252(12) 1 calc R . P C 2
C02' C 0.788(4) 1.134(4) 0.4018(19) 0.175(13) Uani 0.252(12) 1 d D U P C 2
H02A H 0.758259 1.112065 0.416306 0.262 Uiso 0.252(12) 1 calc R . P C 2
H02B H 0.824143 1.117330 0.413818 0.262 Uiso 0.252(12) 1 calc R . P C 2
H02C H 0.785991 1.182042 0.407363 0.262 Uiso 0.252(12) 1 calc R . P C 2
O41 O 0.5792(11) 0.2310(16) 0.0363(10) 0.239(15) Uani 0.838(18) 1 d D U P . .
C103 C 0.6224(15) 0.1776(17) 0.0391(11) 0.197(13) Uani 0.838(18) 1 d D U P . .
D10A D 0.605029 0.133203 0.037380 0.236 Uiso 0.838(18) 1 calc R . P . .
D10B D 0.647750 0.180987 0.067055 0.236 Uiso 0.838(18) 1 calc R . P . .
C104 C 0.6542(12) 0.1919(19) -0.0028(12) 0.221(15) Uani 0.838(18) 1 d D U P . .
D10C D 0.651631 0.153365 -0.023215 0.265 Uiso 0.838(18) 1 calc R . P . .
D10D D 0.694019 0.201285 0.006303 0.265 Uiso 0.838(18) 1 calc R . P . .
C105 C 0.625(2) 0.254(2) -0.0267(13) 0.32(3) Uani 0.838(18) 1 d D U P . .
D10E D 0.652895 0.284189 -0.037520 0.381 Uiso 0.838(18) 1 calc R . P . .
D10F D 0.598494 0.240249 -0.052384 0.381 Uiso 0.838(18) 1 calc R . P . .
C106 C 0.593(2) 0.2894(18) 0.0094(13) 0.32(3) Uani 0.838(18) 1 d D U P . .
D10G D 0.616848 0.321382 0.027243 0.382 Uiso 0.838(18) 1 calc R . P . .
D10H D 0.558750 0.312088 -0.004135 0.382 Uiso 0.838(18) 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W1 O1 1.700(6) . ?
W1 O10 1.909(5) . ?
W1 O11 1.916(5) . ?
W1 O12 1.926(6) . ?
W1 O13 2.351(5) . ?
W1 O14 1.919(6) . ?
W2 O2 1.703(6) . ?
W2 O10 1.900(6) . ?
W2 O15 1.904(6) . ?
W2 O16 2.396(4) . ?
W2 O17 1.917(6) . ?
W2 O18 1.922(6) . ?
W3 O3 1.705(6) . ?
W3 O15 1.927(5) . ?
W3 O16 2.337(5) . ?
W3 O19 1.891(6) . ?
W3 O20 1.928(5) . ?
W3 O21 1.917(6) . ?
W4 O4 1.696(6) . ?
W4 O19 1.913(5) . ?
W4 O22 1.925(5) . ?
W4 O23 2.365(5) . ?
W4 O24 1.904(5) . ?
W4 O25 1.924(5) . ?
W5 O5 1.711(5) . ?
W5 O22 1.914(6) . ?
W5 O23 2.374(4) . ?
W5 O26 1.911(6) . ?
W5 O27 1.912(5) . ?
W5 O28 1.914(5) . ?
W6 O6 1.714(5) . ?
W6 O11 1.922(5) . ?
W6 O13 2.358(4) . ?
W6 O26 1.900(5) . ?
W6 O29 1.919(6) . ?
W6 O30 1.917(5) . ?
W7 O7 1.716(5) . ?
W7 O12 1.908(6) . ?
W7 O17 1.886(5) . ?
W7 O31 1.928(6) . ?
W7 O32 1.915(5) . ?
W7 O33 2.401(5) . ?
W8 O8 1.707(6) . ?
W8 O20 1.897(5) . ?
W8 O24 1.912(5) . ?
W8 O31 1.927(5) . ?
W8 O33 2.376(5) . ?
W8 O34 1.918(5) . ?
W9 O9 1.717(5) . ?
W9 O27 1.915(5) . ?
W9 O29 1.893(6) . ?
W9 O32 1.916(5) . ?
W9 O33 2.365(4) . ?
W9 O34 1.921(6) . ?
Hf1 O35 1.972(5) . ?
Hf1 O36 1.974(5) . ?
Hf1 O37 2.030(6) . ?
Hf1 O38 2.013(6) . ?
Hf1 O39 2.316(5) . ?
Hf1 O40 2.288(6) . ?
P1 O13 1.530(5) . ?
P1 O16 1.525(5) . ?
P1 O23 1.523(5) . ?
P1 O33 1.573(5) . ?
Si1 O14 1.629(6) . ?
Si1 O30 1.635(6) . ?
Si1 O35 1.592(5) . ?
Si1 C1 1.868(9) . ?
Si2 O18 1.640(6) . ?
Si2 O21 1.634(6) . ?
Si2 O36 1.583(6) . ?
Si2 C7 1.870(7) . ?
Si3 O25 1.636(6) . ?
Si3 O28 1.636(5) . ?
Si3 O37 1.580(6) . ?
Si3 C13 1.867(8) . ?
O38 C19 1.366(14) . ?
O39 C23 1.453(11) . ?
O39 C26 1.431(10) . ?
O40 C27 1.480(13) . ?
O40 C30 1.416(13) . ?
C1 C2 1.402(14) . ?
C1 C6 1.382(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(14) . ?
C7 C12 1.387(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.408(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.36(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(13) . ?
C13 C18 1.396(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.57(2) . ?
C19 C21 1.53(2) . ?
C19 C22 1.548(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 D23A 0.9700 . ?
C23 D23B 0.9700 . ?
C23 C24 1.500(14) . ?
C24 D24A 0.9700 . ?
C24 D24B 0.9700 . ?
C24 D24C 0.9700 . ?
C24 D24D 0.9700 . ?
C24 C25 1.484(13) . ?
C24 C25' 1.485(14) . ?
C25 D25A 0.9700 . ?
C25 D25B 0.9700 . ?
C25 C26 1.488(13) . ?
C25' D25C 0.9700 . ?
C25' D25D 0.9700 . ?
C25' C26 1.487(13) . ?
C26 D26A 0.9700 . ?
C26 D26B 0.9700 . ?
C26 D26C 0.9700 . ?
C26 D26D 0.9700 . ?
C27 D27A 0.9700 . ?
C27 D27B 0.9700 . ?
C27 C28 1.489(18) . ?
C28 D28A 0.9700 . ?
C28 D28B 0.9700 . ?
C28 C29 1.47(2) . ?
C29 D29A 0.9700 . ?
C29 D29B 0.9700 . ?
C29 C30 1.504(19) . ?
C30 D30A 0.9700 . ?
C30 D30B 0.9700 . ?
N1 C31 1.513(12) . ?
N1 C37 1.497(13) . ?
N1 C43 1.501(13) . ?
N1 C49 1.535(14) . ?
N1 C49' 1.534(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.520(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.508(15) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.552(19) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.513(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.53(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.517(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.505(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.518(14) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.494(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.514(18) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.546(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.543(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.496(18) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.50(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.56(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.53(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.54(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.54(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.50(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.53(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C49' H49C 0.9700 . ?
C49' H49D 0.9700 . ?
C49' C50' 1.525(19) . ?
C50' H50C 0.9700 . ?
C50' H50D 0.9700 . ?
C50' C51' 1.531(15) . ?
C51' H51C 0.9700 . ?
C51' H51D 0.9700 . ?
C51' C52' 1.536(15) . ?
C52' H52C 0.9700 . ?
C52' H52D 0.9700 . ?
C52' C53' 1.508(17) . ?
C53' H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C53' C54' 1.528(17) . ?
C54' H54D 0.9600 . ?
C54' H54E 0.9600 . ?
C54' H54F 0.9600 . ?
N2 C55 1.503(12) . ?
N2 C61 1.533(13) . ?
N2 C67 1.517(11) . ?
N2 C73 1.528(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.507(16) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.521(16) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.539(19) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.53(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.56(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.516(14) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.494(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.504(17) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.492(16) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.431(19) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.516(14) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.533(14) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.488(16) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.541(18) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.543(19) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.539(14) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.526(17) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.57(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.56(3) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.55(3) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
N3 C79 1.514(10) . ?
N3 C85 1.526(10) . ?
N3 C91 1.514(11) . ?
N3 C97 1.528(11) . ?
N3 C97' 1.527(12) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.503(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.524(14) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.495(16) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.503(17) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.49(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.502(14) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.525(12) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.485(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.496(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.51(2) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.505(14) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.523(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.458(16) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.482(19) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.51(2) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.488(16) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.521(19) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.504(17) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C100 C101 1.492(19) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C102 1.52(2) . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C97' H97C 0.9700 . ?
C97' H97D 0.9700 . ?
C97' C98' 1.498(18) . ?
C98' H98C 0.9700 . ?
C98' H98D 0.9700 . ?
C98' C99' 1.520(19) . ?
C99' H99C 0.9700 . ?
C99' H99D 0.9700 . ?
C99' C00' 1.49(2) . ?
C00' H00A 0.9700 . ?
C00' H00B 0.9700 . ?
C00' C01' 1.49(2) . ?
C01' H01A 0.9700 . ?
C01' H01B 0.9700 . ?
C01' C02' 1.51(2) . ?
C02' H02A 0.9600 . ?
C02' H02B 0.9600 . ?
C02' H02C 0.9600 . ?
O41 C103 1.467(15) . ?
O41 C106 1.459(16) . ?
C103 D10A 0.9700 . ?
C103 D10B 0.9700 . ?
C103 C104 1.538(16) . ?
C104 D10C 0.9700 . ?
C104 D10D 0.9700 . ?
C104 C105 1.548(19) . ?
C105 D10E 0.9700 . ?
C105 D10F 0.9700 . ?
C105 C106 1.535(16) . ?
C106 D10G 0.9700 . ?
C106 D10H 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O10 101.6(3) . . ?
O1 W1 O11 99.6(2) . . ?
O1 W1 O12 99.6(3) . . ?
O1 W1 O13 172.3(2) . . ?
O1 W1 O14 99.7(3) . . ?
O10 W1 O11 158.6(2) . . ?
O10 W1 O12 86.0(2) . . ?
O10 W1 O13 85.62(19) . . ?
O10 W1 O14 90.4(2) . . ?
O11 W1 O12 88.1(2) . . ?
O11 W1 O13 73.26(19) . . ?
O11 W1 O14 88.4(2) . . ?
O12 W1 O13 83.21(19) . . ?
O14 W1 O12 160.6(2) . . ?
O14 W1 O13 77.5(2) . . ?
O2 W2 O10 102.2(3) . . ?
O2 W2 O15 101.7(3) . . ?
O2 W2 O16 174.7(2) . . ?
O2 W2 O17 99.4(3) . . ?
O2 W2 O18 99.3(3) . . ?
O10 W2 O15 156.1(2) . . ?
O10 W2 O16 82.9(2) . . ?
O10 W2 O17 85.9(2) . . ?
O10 W2 O18 88.7(2) . . ?
O15 W2 O16 73.23(19) . . ?
O15 W2 O17 89.2(2) . . ?
O15 W2 O18 88.5(2) . . ?
O17 W2 O16 82.39(19) . . ?
O17 W2 O18 161.3(2) . . ?
O18 W2 O16 79.18(19) . . ?
O3 W3 O15 99.7(3) . . ?
O3 W3 O16 173.4(2) . . ?
O3 W3 O19 101.3(3) . . ?
O3 W3 O20 100.2(3) . . ?
O3 W3 O21 99.8(2) . . ?
O15 W3 O16 74.3(2) . . ?
O15 W3 O20 87.3(2) . . ?
O19 W3 O15 158.9(2) . . ?
O19 W3 O16 84.89(19) . . ?
O19 W3 O20 86.7(2) . . ?
O19 W3 O21 90.2(2) . . ?
O20 W3 O16 82.4(2) . . ?
O21 W3 O15 88.5(2) . . ?
O21 W3 O16 77.6(2) . . ?
O21 W3 O20 160.0(2) . . ?
O4 W4 O19 102.1(2) . . ?
O4 W4 O22 100.8(2) . . ?
O4 W4 O23 174.6(2) . . ?
O4 W4 O24 99.5(2) . . ?
O4 W4 O25 99.9(2) . . ?
O19 W4 O22 157.1(2) . . ?
O19 W4 O23 83.3(2) . . ?
O19 W4 O25 90.2(2) . . ?
O22 W4 O23 73.86(19) . . ?
O24 W4 O19 87.1(2) . . ?
O24 W4 O22 87.7(2) . . ?
O24 W4 O23 81.4(2) . . ?
O24 W4 O25 160.5(2) . . ?
O25 W4 O22 87.3(2) . . ?
O25 W4 O23 79.14(19) . . ?
O5 W5 O22 100.5(3) . . ?
O5 W5 O23 174.0(2) . . ?
O5 W5 O26 101.4(2) . . ?
O5 W5 O27 99.8(2) . . ?
O5 W5 O28 100.6(2) . . ?
O22 W5 O23 73.81(19) . . ?
O26 W5 O22 158.1(2) . . ?
O26 W5 O23 84.35(18) . . ?
O26 W5 O27 85.7(2) . . ?
O26 W5 O28 88.9(2) . . ?
O27 W5 O22 89.2(2) . . ?
O27 W5 O23 82.20(18) . . ?
O27 W5 O28 159.6(2) . . ?
O28 W5 O22 88.4(2) . . ?
O28 W5 O23 77.66(18) . . ?
O6 W6 O11 100.2(2) . . ?
O6 W6 O13 173.0(2) . . ?
O6 W6 O26 102.0(2) . . ?
O6 W6 O29 99.5(2) . . ?
O6 W6 O30 99.2(2) . . ?
O11 W6 O13 72.99(19) . . ?
O26 W6 O11 157.7(2) . . ?
O26 W6 O13 84.88(18) . . ?
O26 W6 O29 86.7(2) . . ?
O26 W6 O30 91.8(2) . . ?
O29 W6 O11 87.6(2) . . ?
O29 W6 O13 81.73(19) . . ?
O30 W6 O11 86.8(2) . . ?
O30 W6 O13 79.41(19) . . ?
O30 W6 O29 161.1(2) . . ?
O7 W7 O12 102.0(3) . . ?
O7 W7 O17 103.0(2) . . ?
O7 W7 O31 102.3(3) . . ?
O7 W7 O32 100.6(2) . . ?
O7 W7 O33 170.6(2) . . ?
O12 W7 O31 155.7(2) . . ?
O12 W7 O32 88.3(2) . . ?
O12 W7 O33 83.68(19) . . ?
O17 W7 O12 85.4(2) . . ?
O17 W7 O31 88.5(2) . . ?
O17 W7 O32 156.4(2) . . ?
O17 W7 O33 84.81(19) . . ?
O31 W7 O33 72.38(19) . . ?
O32 W7 O31 88.0(2) . . ?
O32 W7 O33 71.91(19) . . ?
O8 W8 O20 101.6(2) . . ?
O8 W8 O24 101.4(3) . . ?
O8 W8 O31 100.8(3) . . ?
O8 W8 O33 170.8(2) . . ?
O8 W8 O34 100.8(2) . . ?
O20 W8 O24 84.9(2) . . ?
O20 W8 O31 89.4(2) . . ?
O20 W8 O33 85.3(2) . . ?
O20 W8 O34 157.6(2) . . ?
O24 W8 O31 157.8(2) . . ?
O24 W8 O33 85.1(2) . . ?
O24 W8 O34 89.0(2) . . ?
O31 W8 O33 73.0(2) . . ?
O34 W8 O31 88.1(2) . . ?
O34 W8 O33 72.6(2) . . ?
O9 W9 O27 101.6(2) . . ?
O9 W9 O29 101.9(3) . . ?
O9 W9 O32 100.8(2) . . ?
O9 W9 O33 171.3(2) . . ?
O9 W9 O34 101.5(3) . . ?
O27 W9 O32 157.5(2) . . ?
O27 W9 O33 85.05(18) . . ?
O27 W9 O34 88.5(2) . . ?
O29 W9 O27 84.8(2) . . ?
O29 W9 O32 89.2(2) . . ?
O29 W9 O33 84.16(19) . . ?
O29 W9 O34 156.5(2) . . ?
O32 W9 O33 72.75(19) . . ?
O32 W9 O34 88.4(2) . . ?
O34 W9 O33 72.85(19) . . ?
O35 Hf1 O36 98.7(2) . . ?
O35 Hf1 O37 100.3(2) . . ?
O35 Hf1 O38 95.8(2) . . ?
O35 Hf1 O39 174.2(2) . . ?
O35 Hf1 O40 87.7(2) . . ?
O36 Hf1 O37 97.3(2) . . ?
O36 Hf1 O38 98.7(2) . . ?
O36 Hf1 O39 86.4(2) . . ?
O36 Hf1 O40 173.5(2) . . ?
O37 Hf1 O39 81.7(2) . . ?
O37 Hf1 O40 80.2(2) . . ?
O38 Hf1 O37 155.3(2) . . ?
O38 Hf1 O39 80.6(2) . . ?
O38 Hf1 O40 81.7(3) . . ?
O40 Hf1 O39 87.2(2) . . ?
O13 P1 O33 106.5(3) . . ?
O16 P1 O13 111.7(3) . . ?
O16 P1 O33 107.0(3) . . ?
O23 P1 O13 111.7(3) . . ?
O23 P1 O16 112.3(3) . . ?
O23 P1 O33 107.1(3) . . ?
O14 Si1 O30 109.1(3) . . ?
O14 Si1 C1 105.1(4) . . ?
O30 Si1 C1 107.6(3) . . ?
O35 Si1 O14 113.5(3) . . ?
O35 Si1 O30 110.3(3) . . ?
O35 Si1 C1 110.9(3) . . ?
O18 Si2 C7 110.0(3) . . ?
O21 Si2 O18 108.3(3) . . ?
O21 Si2 C7 105.6(4) . . ?
O36 Si2 O18 111.0(3) . . ?
O36 Si2 O21 113.1(3) . . ?
O36 Si2 C7 108.6(4) . . ?
O25 Si3 C13 108.2(3) . . ?
O28 Si3 O25 107.5(3) . . ?
O28 Si3 C13 104.3(3) . . ?
O37 Si3 O25 111.4(3) . . ?
O37 Si3 O28 113.5(3) . . ?
O37 Si3 C13 111.5(4) . . ?
W2 O10 W1 150.7(3) . . ?
W1 O11 W6 122.2(3) . . ?
W7 O12 W1 150.3(3) . . ?
W1 O13 W6 91.06(17) . . ?
P1 O13 W1 127.4(3) . . ?
P1 O13 W6 128.3(3) . . ?
Si1 O14 W1 135.1(3) . . ?
W2 O15 W3 121.9(3) . . ?
W3 O16 W2 90.02(16) . . ?
P1 O16 W2 128.8(3) . . ?
P1 O16 W3 128.1(3) . . ?
W7 O17 W2 152.1(3) . . ?
Si2 O18 W2 132.8(3) . . ?
W3 O19 W4 149.7(3) . . ?
W8 O20 W3 150.8(3) . . ?
Si2 O21 W3 134.5(3) . . ?
W5 O22 W4 121.7(3) . . ?
W4 O23 W5 90.07(17) . . ?
P1 O23 W4 128.8(3) . . ?
P1 O23 W5 128.4(3) . . ?
W4 O24 W8 151.2(3) . . ?
Si3 O25 W4 134.5(3) . . ?
W6 O26 W5 150.0(3) . . ?
W5 O27 W9 151.6(3) . . ?
Si3 O28 W5 135.4(3) . . ?
W9 O29 W6 151.4(3) . . ?
Si1 O30 W6 134.7(3) . . ?
W8 O31 W7 123.8(3) . . ?
W7 O32 W9 124.6(3) . . ?
W8 O33 W7 90.77(15) . . ?
W9 O33 W7 90.72(16) . . ?
W9 O33 W8 90.97(16) . . ?
P1 O33 W7 125.4(3) . . ?
P1 O33 W8 123.5(3) . . ?
P1 O33 W9 125.2(2) . . ?
W8 O34 W9 123.5(3) . . ?
Si1 O35 Hf1 168.5(3) . . ?
Si2 O36 Hf1 170.3(4) . . ?
Si3 O37 Hf1 174.7(3) . . ?
C19 O38 Hf1 150.7(6) . . ?
C23 O39 Hf1 120.4(5) . . ?
C26 O39 Hf1 128.0(6) . . ?
C26 O39 C23 107.0(7) . . ?
C27 O40 Hf1 120.6(6) . . ?
C30 O40 Hf1 127.8(7) . . ?
C30 O40 C27 108.1(9) . . ?
C2 C1 Si1 120.7(7) . . ?
C6 C1 Si1 122.3(8) . . ?
C6 C1 C2 117.0(9) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(10) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(12) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(11) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(11) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 122.1(10) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 Si2 121.3(7) . . ?
C12 C7 Si2 120.7(7) . . ?
C12 C7 C8 118.0(8) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(11) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(12) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(9) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(10) . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C11 121.3(10) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 Si3 120.2(6) . . ?
C18 C13 Si3 123.0(8) . . ?
C18 C13 C14 116.7(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(9) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(11) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(9) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(10) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.3(11) . . ?
C17 C18 H18 118.9 . . ?
O38 C19 C20 109.1(11) . . ?
O38 C19 C21 108.7(12) . . ?
O38 C19 C22 110.2(11) . . ?
C21 C19 C20 108.6(13) . . ?
C21 C19 C22 112.4(14) . . ?
C22 C19 C20 107.8(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O39 C23 D23A 110.6 . . ?
O39 C23 D23B 110.6 . . ?
O39 C23 C24 105.8(8) . . ?
D23A C23 D23B 108.7 . . ?
C24 C23 D23A 110.6 . . ?
C24 C23 D23B 110.6 . . ?
C23 C24 D24A 110.6 . . ?
C23 C24 D24B 110.6 . . ?
C23 C24 D24C 111.3 . . ?
C23 C24 D24D 111.3 . . ?
D24A C24 D24B 108.7 . . ?
D24C C24 D24D 109.2 . . ?
C25 C24 C23 105.9(9) . . ?
C25 C24 D24A 110.6 . . ?
C25 C24 D24B 110.6 . . ?
C25' C24 C23 102.2(14) . . ?
C25' C24 D24C 111.3 . . ?
C25' C24 D24D 111.3 . . ?
C24 C25 D25A 110.8 . . ?
C24 C25 D25B 110.8 . . ?
C24 C25 C26 104.6(11) . . ?
D25A C25 D25B 108.9 . . ?
C26 C25 D25A 110.8 . . ?
C26 C25 D25B 110.8 . . ?
C24 C25' D25C 110.8 . . ?
C24 C25' D25D 110.8 . . ?
C24 C25' C26 104.6(11) . . ?
D25C C25' D25D 108.9 . . ?
C26 C25' D25C 110.8 . . ?
C26 C25' D25D 110.8 . . ?
O39 C26 C25 104.2(9) . . ?
O39 C26 C25' 108.2(11) . . ?
O39 C26 D26A 110.9 . . ?
O39 C26 D26B 110.9 . . ?
O39 C26 D26C 110.0 . . ?
O39 C26 D26D 110.0 . . ?
C25 C26 D26A 110.9 . . ?
C25 C26 D26B 110.9 . . ?
C25' C26 D26C 110.0 . . ?
C25' C26 D26D 110.0 . . ?
D26A C26 D26B 108.9 . . ?
D26C C26 D26D 108.4 . . ?
O40 C27 D27A 110.5 . . ?
O40 C27 D27B 110.5 . . ?
O40 C27 C28 106.1(11) . . ?
D27A C27 D27B 108.7 . . ?
C28 C27 D27A 110.5 . . ?
C28 C27 D27B 110.5 . . ?
C27 C28 D28A 110.9 . . ?
C27 C28 D28B 110.9 . . ?
D28A C28 D28B 108.9 . . ?
C29 C28 C27 104.4(13) . . ?
C29 C28 D28A 110.9 . . ?
C29 C28 D28B 110.9 . . ?
C28 C29 D29A 111.0 . . ?
C28 C29 D29B 111.0 . . ?
C28 C29 C30 104.0(12) . . ?
D29A C29 D29B 109.0 . . ?
C30 C29 D29A 111.0 . . ?
C30 C29 D29B 111.0 . . ?
O40 C30 C29 106.5(11) . . ?
O40 C30 D30A 110.4 . . ?
O40 C30 D30B 110.4 . . ?
C29 C30 D30A 110.4 . . ?
C29 C30 D30B 110.4 . . ?
D30A C30 D30B 108.6 . . ?
C31 N1 C49 114(2) . . ?
C31 N1 C49' 110.4(10) . . ?
C37 N1 C31 109.6(7) . . ?
C37 N1 C43 109.9(7) . . ?
C37 N1 C49 97.2(14) . . ?
C37 N1 C49' 112.7(10) . . ?
C43 N1 C31 108.4(8) . . ?
C43 N1 C49 117(2) . . ?
C43 N1 C49' 105.7(11) . . ?
N1 C31 H31A 108.3 . . ?
N1 C31 H31B 108.3 . . ?
N1 C31 C32 115.8(9) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.0(11) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C34 111.2(12) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 113.1(12) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.1(14) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37A 108.4 . . ?
N1 C37 H37B 108.4 . . ?
N1 C37 C38 115.5(9) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.1(9) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C38 C39 C40 113.3(9) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 C39 114.7(10) . . ?
C41 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C40 C41 C42 113.6(12) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 108.4 . . ?
N1 C43 H43B 108.4 . . ?
N1 C43 C44 115.7(9) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.1(10) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C44 112.7(11) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 108.1 . . ?
C45 C46 H46B 108.1 . . ?
C45 C46 C47 116.9(11) . . ?
H46A C46 H46B 107.3 . . ?
C47 C46 H46A 108.1 . . ?
C47 C46 H46B 108.1 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
C46 C47 C48 109.2(14) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 H49A 109.6 . . ?
N1 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 N1 110.3(19) . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C49 C50 C51 111(2) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C50 C51 C52 114(2) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C51 112(2) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C52 C53 C54 112(2) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C49' H49C 108.1 . . ?
N1 C49' H49D 108.1 . . ?
H49C C49' H49D 107.3 . . ?
C50' C49' N1 116.9(12) . . ?
C50' C49' H49C 108.1 . . ?
C50' C49' H49D 108.1 . . ?
C49' C50' H50C 109.6 . . ?
C49' C50' H50D 109.6 . . ?
C49' C50' C51' 110.5(12) . . ?
H50C C50' H50D 108.1 . . ?
C51' C50' H50C 109.6 . . ?
C51' C50' H50D 109.6 . . ?
C50' C51' H51C 108.6 . . ?
C50' C51' H51D 108.6 . . ?
C50' C51' C52' 114.8(10) . . ?
H51C C51' H51D 107.6 . . ?
C52' C51' H51C 108.6 . . ?
C52' C51' H51D 108.6 . . ?
C51' C52' H52C 109.4 . . ?
C51' C52' H52D 109.4 . . ?
H52C C52' H52D 108.0 . . ?
C53' C52' C51' 111.2(11) . . ?
C53' C52' H52C 109.4 . . ?
C53' C52' H52D 109.4 . . ?
C52' C53' H53C 109.3 . . ?
C52' C53' H53D 109.3 . . ?
C52' C53' C54' 111.8(13) . . ?
H53C C53' H53D 107.9 . . ?
C54' C53' H53C 109.3 . . ?
C54' C53' H53D 109.3 . . ?
C53' C54' H54D 109.5 . . ?
C53' C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
H54D C54' H54E 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C55 N2 C61 109.0(7) . . ?
C55 N2 C67 107.7(7) . . ?
C55 N2 C73 111.7(8) . . ?
C67 N2 C61 111.2(8) . . ?
C67 N2 C73 108.6(7) . . ?
C73 N2 C61 108.6(7) . . ?
N2 C55 H55A 108.4 . . ?
N2 C55 H55B 108.4 . . ?
N2 C55 C56 115.7(8) . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C55 C56 C57 111.7(9) . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C56 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C56 C57 C58 114.2(10) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C57 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 C57 114.2(13) . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C58 C59 C60 112.2(14) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N2 C61 H61A 108.5 . . ?
N2 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 N2 115.1(8) . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 C61 108.5(9) . . ?
C63 C62 H62A 110.0 . . ?
C63 C62 H62B 110.0 . . ?
C62 C63 H63A 108.1 . . ?
C62 C63 H63B 108.1 . . ?
C62 C63 C64 116.7(9) . . ?
H63A C63 H63B 107.3 . . ?
C64 C63 H63A 108.1 . . ?
C64 C63 H63B 108.1 . . ?
C63 C64 H64A 107.8 . . ?
C63 C64 H64B 107.8 . . ?
H64A C64 H64B 107.2 . . ?
C65 C64 C63 117.8(10) . . ?
C65 C64 H64A 107.8 . . ?
C65 C64 H64B 107.8 . . ?
C64 C65 H65A 107.9 . . ?
C64 C65 H65B 107.9 . . ?
H65A C65 H65B 107.2 . . ?
C66 C65 C64 117.6(12) . . ?
C66 C65 H65A 107.9 . . ?
C66 C65 H65B 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N2 C67 H67A 108.1 . . ?
N2 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
C68 C67 N2 117.0(7) . . ?
C68 C67 H67A 108.1 . . ?
C68 C67 H67B 108.0 . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
C67 C68 C69 109.6(8) . . ?
H68A C68 H68B 108.2 . . ?
C69 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 C68 113.4(9) . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C69 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
C69 C70 C71 114.3(10) . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
C70 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 C70 112.3(11) . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N2 C73 H73A 108.9 . . ?
N2 C73 H73B 108.9 . . ?
N2 C73 C74 113.6(8) . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C75 C74 C73 110.7(9) . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C74 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
C74 C75 C76 111.5(12) . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C77 C76 C75 109.7(15) . . ?
C77 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C76 C77 H77A 110.0 . . ?
C76 C77 H77B 110.0 . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 C76 108.3(18) . . ?
C78 C77 H77A 110.0 . . ?
C78 C77 H77B 110.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 N3 C85 110.6(9) . . ?
C79 N3 C97 114.4(14) . . ?
C79 N3 C97' 104(4) . . ?
C85 N3 C97 108.5(10) . . ?
C85 N3 C97' 105.7(19) . . ?
C91 N3 C79 105.8(7) . . ?
C91 N3 C85 111.4(9) . . ?
C91 N3 C97 106.1(13) . . ?
C91 N3 C97' 119(3) . . ?
N3 C79 H79A 108.2 . . ?
N3 C79 H79B 108.2 . . ?
H79A C79 H79B 107.3 . . ?
C80 C79 N3 116.4(8) . . ?
C80 C79 H79A 108.2 . . ?
C80 C79 H79B 108.2 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
C79 C80 C81 109.1(10) . . ?
H80A C80 H80B 108.3 . . ?
C81 C80 H80A 109.9 . . ?
C81 C80 H80B 109.9 . . ?
C80 C81 H81A 108.8 . . ?
C80 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 C80 113.9(11) . . ?
C82 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
C81 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C81 C82 C83 111.5(12) . . ?
H82A C82 H82B 108.0 . . ?
C83 C82 H82A 109.3 . . ?
C83 C82 H82B 109.3 . . ?
C82 C83 H83A 108.9 . . ?
C82 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 C82 113.2(16) . . ?
C84 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N3 C85 H85A 108.6 . . ?
N3 C85 H85B 108.6 . . ?
H85A C85 H85B 107.5 . . ?
C86 C85 N3 114.8(8) . . ?
C86 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C85 C86 H86A 109.4 . . ?
C85 C86 H86B 109.4 . . ?
C85 C86 C87 111.2(9) . . ?
H86A C86 H86B 108.0 . . ?
C87 C86 H86A 109.4 . . ?
C87 C86 H86B 109.4 . . ?
C86 C87 H87A 108.7 . . ?
C86 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
C88 C87 C86 114.2(11) . . ?
C88 C87 H87A 108.7 . . ?
C88 C87 H87B 108.7 . . ?
C87 C88 H88A 107.9 . . ?
C87 C88 H88B 107.9 . . ?
C87 C88 C89 117.7(13) . . ?
H88A C88 H88B 107.2 . . ?
C89 C88 H88A 107.9 . . ?
C89 C88 H88B 107.9 . . ?
C88 C89 H89A 108.6 . . ?
C88 C89 H89B 108.6 . . ?
C88 C89 C90 114.6(19) . . ?
H89A C89 H89B 107.6 . . ?
C90 C89 H89A 108.6 . . ?
C90 C89 H89B 108.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N3 C91 H91A 108.2 . . ?
N3 C91 H91B 108.2 . . ?
H91A C91 H91B 107.3 . . ?
C92 C91 N3 116.4(8) . . ?
C92 C91 H91A 108.2 . . ?
C92 C91 H91B 108.2 . . ?
C91 C92 H92A 110.0 . . ?
C91 C92 H92B 110.0 . . ?
C91 C92 C93 108.6(10) . . ?
H92A C92 H92B 108.3 . . ?
C93 C92 H92A 110.0 . . ?
C93 C92 H92B 110.0 . . ?
C92 C93 H93A 109.0 . . ?
C92 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C94 C93 C92 112.7(13) . . ?
C94 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
C93 C94 H94A 108.2 . . ?
C93 C94 H94B 108.2 . . ?
C93 C94 C95 116.3(16) . . ?
H94A C94 H94B 107.4 . . ?
C95 C94 H94A 108.2 . . ?
C95 C94 H94B 108.2 . . ?
C94 C95 H95A 109.9 . . ?
C94 C95 H95B 109.9 . . ?
C94 C95 C96 108.9(18) . . ?
H95A C95 H95B 108.3 . . ?
C96 C95 H95A 109.9 . . ?
C96 C95 H95B 109.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N3 C97 H97A 107.6 . . ?
N3 C97 H97B 107.6 . . ?
H97A C97 H97B 107.0 . . ?
C98 C97 N3 119.0(14) . . ?
C98 C97 H97A 107.6 . . ?
C98 C97 H97B 107.6 . . ?
C97 C98 H98A 108.2 . . ?
C97 C98 H98B 108.2 . . ?
C97 C98 C99 116(2) . . ?
H98A C98 H98B 107.3 . . ?
C99 C98 H98A 108.2 . . ?
C99 C98 H98B 108.2 . . ?
C98 C99 H99A 108.5 . . ?
C98 C99 H99B 108.5 . . ?
H99A C99 H99B 107.5 . . ?
C100 C99 C98 115.0(15) . . ?
C100 C99 H99A 108.5 . . ?
C100 C99 H99B 108.5 . . ?
C99 C100 H10A 107.8 . . ?
C99 C100 H10B 107.8 . . ?
H10A C100 H10B 107.1 . . ?
C101 C100 C99 118.1(18) . . ?
C101 C100 H10A 107.8 . . ?
C101 C100 H10B 107.8 . . ?
C100 C101 H10C 108.7 . . ?
C100 C101 H10D 108.7 . . ?
C100 C101 C102 114.2(18) . . ?
H10C C101 H10D 107.6 . . ?
C102 C101 H10C 108.7 . . ?
C102 C101 H10D 108.7 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
N3 C97' H97C 108.6 . . ?
N3 C97' H97D 108.6 . . ?
H97C C97' H97D 107.6 . . ?
C98' C97' N3 114(2) . . ?
C98' C97' H97C 108.6 . . ?
C98' C97' H97D 108.6 . . ?
C97' C98' H98C 109.1 . . ?
C97' C98' H98D 109.1 . . ?
C97' C98' C99' 112(2) . . ?
H98C C98' H98D 107.9 . . ?
C99' C98' H98C 109.1 . . ?
C99' C98' H98D 109.1 . . ?
C98' C99' H99C 108.8 . . ?
C98' C99' H99D 108.8 . . ?
H99C C99' H99D 107.6 . . ?
C00' C99' C98' 114(2) . . ?
C00' C99' H99C 108.8 . . ?
C00' C99' H99D 108.8 . . ?
C99' C00' H00A 108.2 . . ?
C99' C00' H00B 108.2 . . ?
C99' C00' C01' 116(3) . . ?
H00A C00' H00B 107.3 . . ?
C01' C00' H00A 108.2 . . ?
C01' C00' H00B 108.2 . . ?
C00' C01' H01A 108.8 . . ?
C00' C01' H01B 108.8 . . ?
C00' C01' C02' 114(3) . . ?
H01A C01' H01B 107.7 . . ?
C02' C01' H01A 108.8 . . ?
C02' C01' H01B 108.8 . . ?
C01' C02' H02A 109.5 . . ?
C01' C02' H02B 109.5 . . ?
C01' C02' H02C 109.5 . . ?
H02A C02' H02B 109.5 . . ?
H02A C02' H02C 109.5 . . ?
H02B C02' H02C 109.5 . . ?
C106 O41 C103 114(3) . . ?
O41 C103 D10A 111.3 . . ?
O41 C103 D10B 111.3 . . ?
O41 C103 C104 102(2) . . ?
D10A C103 D10B 109.2 . . ?
C104 C103 D10A 111.3 . . ?
C104 C103 D10B 111.3 . . ?
C103 C104 D10C 110.5 . . ?
C103 C104 D10D 110.5 . . ?
C103 C104 C105 106.3(14) . . ?
D10C C104 D10D 108.7 . . ?
C105 C104 D10C 110.5 . . ?
C105 C104 D10D 110.5 . . ?
C104 C105 D10E 110.5 . . ?
C104 C105 D10F 110.5 . . ?
D10E C105 D10F 108.7 . . ?
C106 C105 C104 106.1(17) . . ?
C106 C105 D10E 110.5 . . ?
C106 C105 D10F 110.5 . . ?
O41 C106 C105 100(3) . . ?
O41 C106 D10G 111.8 . . ?
O41 C106 D10H 111.9 . . ?
C105 C106 D10G 111.8 . . ?
C105 C106 D10H 111.9 . . ?
D10G C106 D10H 109.6 . . ?

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
Hf1 O38 C19 C20 59(2) . . . . ?
Hf1 O38 C19 C21 -59(2) . . . . ?
Hf1 O38 C19 C22 177.3(13) . . . . ?
Hf1 O39 C23 C24 -178.8(8) . . . . ?
Hf1 O39 C26 C25 169.1(11) . . . . ?
Hf1 O39 C26 C25' -158(2) . . . . ?
Hf1 O40 C27 C28 154.9(10) . . . . ?
Hf1 O40 C30 C29 -173.6(11) . . . . ?
Si1 C1 C2 C3 178.4(9) . . . . ?
Si1 C1 C6 C5 -177.9(8) . . . . ?
Si2 C7 C8 C9 -175.6(10) . . . . ?
Si2 C7 C12 C11 176.0(8) . . . . ?
Si3 C13 C14 C15 -178.1(9) . . . . ?
Si3 C13 C18 C17 178.8(11) . . . . ?
O3 W3 O19 W4 -125.9(6) . . . . ?
O6 W6 O26 W5 127.3(5) . . . . ?
O7 W7 O17 W2 131.6(7) . . . . ?
O8 W8 O20 W3 -134.1(7) . . . . ?
O9 W9 O29 W6 130.4(6) . . . . ?
O11 W6 O26 W5 -47.1(9) . . . . ?
O12 W7 O17 W2 30.3(7) . . . . ?
O13 W6 O26 W5 -53.7(5) . . . . ?
O13 P1 O16 W2 -53.9(4) . . . . ?
O13 P1 O16 W3 177.0(3) . . . . ?
O13 P1 O23 W4 -178.1(3) . . . . ?
O13 P1 O23 W5 52.2(4) . . . . ?
O13 P1 O33 W7 61.1(3) . . . . ?
O13 P1 O33 W8 -179.6(3) . . . . ?
O13 P1 O33 W9 -60.1(4) . . . . ?
O14 Si1 O30 W6 19.6(6) . . . . ?
O14 Si1 O35 Hf1 -16(2) . . . . ?
O14 Si1 C1 C2 -9.5(8) . . . . ?
O14 Si1 C1 C6 170.2(7) . . . . ?
O15 W3 O19 W4 47.7(10) . . . . ?
O16 W3 O19 W4 56.6(6) . . . . ?
O16 P1 O13 W1 51.6(4) . . . . ?
O16 P1 O13 W6 -179.1(3) . . . . ?
O16 P1 O23 W4 -51.6(4) . . . . ?
O16 P1 O23 W5 178.7(3) . . . . ?
O16 P1 O33 W7 -58.5(4) . . . . ?
O16 P1 O33 W8 60.8(3) . . . . ?
O16 P1 O33 W9 -179.8(3) . . . . ?
O18 Si2 O21 W3 -25.5(5) . . . . ?
O18 Si2 C7 C8 -87.4(9) . . . . ?
O18 Si2 C7 C12 93.6(8) . . . . ?
O20 W3 O19 W4 -26.1(6) . . . . ?
O21 W3 O19 W4 134.1(6) . . . . ?
O21 Si2 O18 W2 27.8(5) . . . . ?
O21 Si2 C7 C8 29.3(9) . . . . ?
O21 Si2 C7 C12 -149.7(7) . . . . ?
O23 P1 O13 W1 178.5(3) . . . . ?
O23 P1 O13 W6 -52.2(4) . . . . ?
O23 P1 O16 W2 179.6(3) . . . . ?
O23 P1 O16 W3 50.5(4) . . . . ?
O23 P1 O33 W7 -179.2(3) . . . . ?
O23 P1 O33 W8 -59.9(3) . . . . ?
O23 P1 O33 W9 59.6(4) . . . . ?
O24 W8 O20 W3 -33.5(7) . . . . ?
O25 Si3 O28 W5 -21.3(5) . . . . ?
O25 Si3 C13 C14 -107.8(8) . . . . ?
O25 Si3 C13 C18 75.4(10) . . . . ?
O27 W9 O29 W6 29.6(6) . . . . ?
O28 Si3 O25 W4 24.9(5) . . . . ?
O28 Si3 C13 C14 6.5(9) . . . . ?
O28 Si3 C13 C18 -170.3(9) . . . . ?
O29 W6 O26 W5 28.3(5) . . . . ?
O30 W6 O26 W5 -132.9(5) . . . . ?
O30 Si1 O14 W1 -14.4(6) . . . . ?
O30 Si1 O35 Hf1 106.9(18) . . . . ?
O30 Si1 C1 C2 -125.7(7) . . . . ?
O30 Si1 C1 C6 54.0(8) . . . . ?
O31 W7 O17 W2 -126.2(7) . . . . ?
O31 W8 O20 W3 125.0(7) . . . . ?
O32 W7 O17 W2 -44.7(11) . . . . ?
O32 W9 O29 W6 -128.7(6) . . . . ?
O33 W7 O17 W2 -53.7(7) . . . . ?
O33 W8 O20 W3 52.0(7) . . . . ?
O33 W9 O29 W6 -56.0(6) . . . . ?
O33 P1 O13 W1 -64.9(4) . . . . ?
O33 P1 O13 W6 64.4(4) . . . . ?
O33 P1 O16 W2 62.3(4) . . . . ?
O33 P1 O16 W3 -66.8(4) . . . . ?
O33 P1 O23 W4 65.6(4) . . . . ?
O33 P1 O23 W5 -64.1(4) . . . . ?
O34 W8 O20 W3 41.4(11) . . . . ?
O34 W9 O29 W6 -44.5(9) . . . . ?
O35 Si1 O14 W1 109.0(5) . . . . ?
O35 Si1 O30 W6 -105.7(5) . . . . ?
O35 Si1 C1 C2 113.6(7) . . . . ?
O35 Si1 C1 C6 -66.8(8) . . . . ?
O36 Si2 O18 W2 -97.0(5) . . . . ?
O36 Si2 O21 W3 98.0(5) . . . . ?
O36 Si2 C7 C8 151.0(8) . . . . ?
O36 Si2 C7 C12 -28.1(8) . . . . ?
O37 Si3 O25 W4 -100.0(5) . . . . ?
O37 Si3 O28 W5 102.4(5) . . . . ?
O37 Si3 C13 C14 129.3(8) . . . . ?
O37 Si3 C13 C18 -47.4(10) . . . . ?
O39 C23 C24 C25 -2.1(16) . . . . ?
O39 C23 C24 C25' -34(2) . . . . ?
O40 C27 C28 C29 24.2(18) . . . . ?
C1 Si1 O14 W1 -129.6(5) . . . . ?
C1 Si1 O30 W6 133.2(5) . . . . ?
C1 Si1 O35 Hf1 -134.0(18) . . . . ?
C1 C2 C3 C4 1.3(19) . . . . ?
C2 C1 C6 C5 1.8(15) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C1 -2.4(17) . . . . ?
C6 C1 C2 C3 -1.2(15) . . . . ?
C7 Si2 O18 W2 142.8(5) . . . . ?
C7 Si2 O21 W3 -143.3(4) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C7 C12 C11 -3.0(15) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C9 C10 C11 C12 3.6(18) . . . . ?
C10 C11 C12 C7 -0.4(16) . . . . ?
C12 C7 C8 C9 3.4(16) . . . . ?
C13 Si3 O25 W4 137.1(5) . . . . ?
C13 Si3 O28 W5 -136.1(5) . . . . ?
C13 C14 C15 C16 0.6(19) . . . . ?
C14 C13 C18 C17 1.9(18) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C13 -2(2) . . . . ?
C18 C13 C14 C15 -1.1(16) . . . . ?
C23 O39 C26 C25 -35.2(13) . . . . ?
C23 O39 C26 C25' -3(2) . . . . ?
C23 C24 C25 C26 -19(2) . . . . ?
C23 C24 C25' C26 32(3) . . . . ?
C24 C25 C26 O39 33.1(18) . . . . ?
C24 C25' C26 O39 -19(3) . . . . ?
C26 O39 C23 C24 23.3(11) . . . . ?
C27 O40 C30 C29 -14.9(17) . . . . ?
C27 C28 C29 C30 -33(2) . . . . ?
C28 C29 C30 O40 30(2) . . . . ?
C30 O40 C27 C28 -5.6(16) . . . . ?
N1 C31 C32 C33 -172.9(8) . . . . ?
N1 C37 C38 C39 -164.9(8) . . . . ?
N1 C43 C44 C45 -171.8(8) . . . . ?
N1 C49 C50 C51 -157(3) . . . . ?
N1 C49' C50' C51' -163.8(15) . . . . ?
C31 N1 C37 C38 -72.8(9) . . . . ?
C31 N1 C43 C44 173.7(7) . . . . ?
C31 N1 C49 C50 59(4) . . . . ?
C31 N1 C49' C50' 59.7(19) . . . . ?
C31 C32 C33 C34 177.5(9) . . . . ?
C32 C33 C34 C35 -172.2(11) . . . . ?
C33 C34 C35 C36 -177.4(12) . . . . ?
C37 N1 C31 C32 -73.7(9) . . . . ?
C37 N1 C43 C44 53.9(10) . . . . ?
C37 N1 C49 C50 174(3) . . . . ?
C37 N1 C49' C50' -177.5(13) . . . . ?
C37 C38 C39 C40 163.9(8) . . . . ?
C38 C39 C40 C41 -175.6(10) . . . . ?
C39 C40 C41 C42 178.5(11) . . . . ?
C43 N1 C31 C32 166.3(8) . . . . ?
C43 N1 C37 C38 46.3(10) . . . . ?
C43 N1 C49 C50 -69(4) . . . . ?
C43 N1 C49' C50' -57.4(19) . . . . ?
C43 C44 C45 C46 178.2(9) . . . . ?
C44 C45 C46 C47 -64.3(14) . . . . ?
C45 C46 C47 C48 -65.5(16) . . . . ?
C49 N1 C31 C32 34(2) . . . . ?
C49 N1 C37 C38 169(2) . . . . ?
C49 N1 C43 C44 -55.7(19) . . . . ?
C49 C50 C51 C52 180(3) . . . . ?
C50 C51 C52 C53 180(3) . . . . ?
C51 C52 C53 C54 69(4) . . . . ?
C49' N1 C31 C32 51.0(13) . . . . ?
C49' N1 C37 C38 163.9(12) . . . . ?
C49' N1 C43 C44 -68.0(12) . . . . ?
C49' C50' C51' C52' 79.6(17) . . . . ?
C50' C51' C52' C53' 177.5(13) . . . . ?
C51' C52' C53' C54' -176.2(14) . . . . ?
N2 C55 C56 C57 175.6(10) . . . . ?
N2 C61 C62 C63 173.2(9) . . . . ?
N2 C67 C68 C69 -179.3(9) . . . . ?
N2 C73 C74 C75 155.9(11) . . . . ?
C55 N2 C61 C62 -63.6(11) . . . . ?
C55 N2 C67 C68 175.1(8) . . . . ?
C55 N2 C73 C74 -55.1(12) . . . . ?
C55 C56 C57 C58 -169.4(12) . . . . ?
C56 C57 C58 C59 57.6(18) . . . . ?
C57 C58 C59 C60 56(2) . . . . ?
C61 N2 C55 C56 -166.1(9) . . . . ?
C61 N2 C67 C68 55.7(10) . . . . ?
C61 N2 C73 C74 65.3(11) . . . . ?
C61 C62 C63 C64 172.7(10) . . . . ?
C62 C63 C64 C65 -179.8(11) . . . . ?
C63 C64 C65 C66 -179.2(15) . . . . ?
C67 N2 C55 C56 73.2(11) . . . . ?
C67 N2 C61 C62 55.0(10) . . . . ?
C67 N2 C73 C74 -173.7(9) . . . . ?
C67 C68 C69 C70 -169.1(10) . . . . ?
C68 C69 C70 C71 -62.3(13) . . . . ?
C69 C70 C71 C72 -174.2(9) . . . . ?
C73 N2 C55 C56 -46.0(12) . . . . ?
C73 N2 C61 C62 174.4(8) . . . . ?
C73 N2 C67 C68 -63.8(11) . . . . ?
C73 C74 C75 C76 -177.0(13) . . . . ?
C74 C75 C76 C77 169.1(16) . . . . ?
C75 C76 C77 C78 -177.8(18) . . . . ?
N3 C79 C80 C81 173.7(11) . . . . ?
N3 C85 C86 C87 -165.3(12) . . . . ?
N3 C91 C92 C93 -172.1(12) . . . . ?
N3 C97 C98 C99 90(3) . . . . ?
N3 C97' C98' C99' 163(8) . . . . ?
C79 N3 C85 C86 -61.3(15) . . . . ?
C79 N3 C91 C92 172.8(11) . . . . ?
C79 N3 C97 C98 43(3) . . . . ?
C79 N3 C97' C98' 68(8) . . . . ?
C79 C80 C81 C82 169.3(14) . . . . ?
C80 C81 C82 C83 -179.8(17) . . . . ?
C81 C82 C83 C84 175(3) . . . . ?
C85 N3 C79 C80 -68.4(12) . . . . ?
C85 N3 C91 C92 52.5(14) . . . . ?
C85 N3 C97 C98 167(2) . . . . ?
C85 N3 C97' C98' -176(7) . . . . ?
C85 C86 C87 C88 -176.3(14) . . . . ?
C86 C87 C88 C89 -50(2) . . . . ?
C87 C88 C89 C90 -58(3) . . . . ?
C91 N3 C79 C80 170.8(10) . . . . ?
C91 N3 C85 C86 56.2(15) . . . . ?
C91 N3 C97 C98 -74(2) . . . . ?
C91 N3 C97' C98' -49(9) . . . . ?
C91 C92 C93 C94 169.6(17) . . . . ?
C92 C93 C94 C95 -173.2(19) . . . . ?
C93 C94 C95 C96 -174(2) . . . . ?
C97 N3 C79 C80 54.4(16) . . . . ?
C97 N3 C85 C86 172.6(17) . . . . ?
C97 N3 C91 C92 -65.3(15) . . . . ?
C97 C98 C99 C100 172.4(19) . . . . ?
C98 C99 C100 C101 176(2) . . . . ?
C99 C100 C101 C102 -71(4) . . . . ?
C97' N3 C79 C80 45(2) . . . . ?
C97' N3 C85 C86 -173(5) . . . . ?
C97' N3 C91 C92 -71(4) . . . . ?
C97' C98' C99' C00' 153(7) . . . . ?
C98' C99' C00' C01' 80(7) . . . . ?
C99' C00' C01' C02' 77(7) . . . . ?
O41 C103 C104 C105 0(5) . . . . ?
C103 O41 C106 C105 34(5) . . . . ?
C103 C104 C105 C106 20(5) . . . . ?
C104 C105 C106 O41 -31(5) . . . . ?
C106 O41 C103 C104 -22(4) . . . . ?

_olex2_submission_original_sample_id jonon34
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.926
_oxdiff_exptl_absorpt_empirical_full_min 0.536
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matta03
_database_code_depnum_ccdc_archive 'CCDC 2058488'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_vrf_PLAT260_matta03             
;
PROBLEM: _B Large Average Ueq of Residue Including N2 .. 0.384 
RESPONSE: Tetrahexylammonium cations containing atoms N2 and N3
are badly disordered and likely disordered in the same volume with
solvent molecules. Due to the lack of discrete electron density
peaks, especially in the terminal portions of the alkyl chains
of cations containing N2 and N3, each cation was modeled in a
single orientation with its positional and anisotropic
displacement parameters heavily restrained. See responses below
to alerts PLAT302 and PLAT860.
;

_vrf_PLAT342_matta03             
;
PROBLEM: _B Low Bond Precision on C-C Bonds ............... 0.03853 Ang. 
RESPONSE: The low bond precisions is likely due to the combination
of heavy atoms in the structure and significant disorder in two
cations and cocrystallized solvent.
;

_vrf_PLAT420_matta03             
;
PROBLEM: _B D-H Without Acceptor       O38      --H38B 
RESPONSE: The acceptor may be a highly disordered solvent molecule.
;

_vrf_PLAT601_matta03             
;
PROBLEM: _B Unit Cell Contains Solvent Accessible VOIDS of 185 Ang**3 
RESPONSE: Additional highly disordered solvent is likely present.
However, no attempt was made to assign it or treat it with the
SQUEEZE routine of program Platon (Spek, 2015), because the volume
is small relative to the size of asymmetric unit.
;

_vrf_PLAT972_matta03             
;
PROBLEM: _B Check Calcd Resid. Dens.  0.72A   From W6 .. -2.58 eA-3 
RESPONSE: A careful face-indexed absorption correction still left
this single B-level alert.
;

_vrf_PLAT007_matta03             
;
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 11 
RESPONSE: No O-H hydrogen atoms were found in the difference
Fourier map. They were placed in positions reasonable (when
possible) for hydrogen bonding.
;

_vrf_PLAT301_matta03             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 8% 
RESPONSE: One cyclohexyl group is modeled as disordered over
three positions (0.490(3):0.363(3):0.147(3)).
;

_vrf_PLAT302_matta03             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  6, 8-10) .. 100% 
RESPONSE: Cocrystallized THF solvent molecule O42/C98-102 was
refined as partially occupied (0.70(2)). One solvent pocket was
modeled as a cocrystallized water molecule disordered over three
positions (0.365(3):0.351(3):0.284(3)). The cations containing
atoms N2 and N3 are badly disordered, but each is modeled in a
single approximate position to support the charge balance. It
is likely that these cations are disordered over multiple
positions and with the adjacent solvent molecules.
;

_vrf_PLAT860_matta03             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 1307 
RESPONSE: For the disordered cyclohexyl group, analogous bond lengths
and angles were restrained to be similar and anistropic displacement
parameters for proximal atoms were restrained to be similar and
restrained toward the expected motion relative to bond direction.
Bond lengths and angles among the butyl chains of the cations
containing atoms N2 and N3 were restrained toward ideal values.
Anisotropic displacement parameters for those cations were
restrained toward the expected motion relative to bond direction.
Additionally an anti-bumping restraint was applied to keep the
atoms at distances beyond the sums of their individual van der Waals
radii (except in the cases of hydrogen bonding).
;

_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H72 Hf2 O78 P2 Si6 W18, 4(H2 O), 3.402(C4 H8 O), 6(C24 H52 N)'
_chemical_formula_sum            'C193.59 H419.17 Hf2 N6 O85.39 P2 Si6 W18'
_chemical_formula_weight         8094.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.2799(3)
_cell_length_b                   25.7240(3)
_cell_length_c                   21.8787(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.6830(10)
_cell_angle_gamma                90
_cell_volume                     14025.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    56089
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1960
_cell_measurement_theta_min      2.7050
_shelx_estimated_absorpt_T_max   0.258
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    15.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7792
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            175802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.827
_diffrn_reflns_theta_min         2.674
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  22.00   0.50    0.35    --  -49.62  78.00 112.00  184
  2  ω     29.00 122.00   0.50    0.35    --   49.62  78.00 112.00  186
  3  ω    100.00 127.00   0.50    1.39    --  105.75  30.00  90.00   54
  4  ω     98.00 178.00   0.50    1.39    --  105.75  30.00  30.00  160
  5  ω    148.00 173.00   0.50    1.39    --  105.75  30.00  90.00   50
  6  ω     98.00 164.00   0.50    1.39    --  105.75  15.00  90.00  132
  7  ω    100.00 173.00   0.50    1.39    --  105.75  30.00  90.00  146
  8  ω     92.00 178.00   0.50    1.39    --  105.75 125.00  60.00  172
  9  ω     85.00 178.00   0.50    1.39    --  105.75  78.00 112.00  186
 10  ω     85.00 178.00   0.50    1.39    --  105.75  77.00  60.00  186
 11  ω     92.00 178.00   0.50    1.39    --  105.75  61.00  30.00  172
 12  ω     34.00 127.00   0.50    1.39    --  105.75 -78.00 -12.00  186
 13  ω     34.00  87.00   0.50    1.39    --  105.75 -61.00   0.00  106
 14  ω     34.00  87.00   0.50    1.39    --  105.75 -61.00  30.00  106
 15  ω     34.00  87.00   0.50    1.39    --  105.75 -61.00  60.00  106
 16  ω     34.00 109.00   0.50    1.39    --  105.75 -94.00 -30.00  150
 17  ω     34.00  87.00   0.50    1.39    --  105.75 -61.00-180.00  106
 18  ω     34.00  87.00   0.50    1.39    --  105.75 -61.00-120.00  106
 19  ω     37.00  87.00   0.50    1.39    --  105.75 -61.00-150.00  100
 20  ω    -21.00  71.00   0.50    0.35    --   49.62 -78.00 -12.00  184
 21  ω     34.00  87.00   0.50    1.39    --  105.75 -61.00  90.00  106
 22  ω     40.00  74.00   0.50    1.39    --  105.75 -61.00 150.00   68
 23  ω    -23.00   5.00   0.50    0.35    --   49.62 -19.00-180.00   56
 24  ω   -121.00 -29.00   0.50    0.35    --  -49.62 -78.00 -12.00  184
 25  ω   -121.00 -70.00   0.50    0.35    --  -49.62-125.00 120.00  102
 26  ω   -121.00 -70.00   0.50    0.35    --  -49.62-125.00-120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461385000
_diffrn_orient_matrix_UB_12      -0.0322065000
_diffrn_orient_matrix_UB_13      -0.0185751000
_diffrn_orient_matrix_UB_21      -0.0410105000
_diffrn_orient_matrix_UB_22      -0.0391541000
_diffrn_orient_matrix_UB_23      -0.0336609000
_diffrn_orient_matrix_UB_31      -0.0036670000
_diffrn_orient_matrix_UB_32      0.0318824000
_diffrn_orient_matrix_UB_33      -0.0601836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25500
_reflns_number_total             29494
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1559
_refine_ls_number_reflns         29494
_refine_ls_number_restraints     1307
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²+74.1997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1882
_refine_special_details          
;
One cyclohexyl group is modeled as disordered over three
positions (0.490(3):0.363(3):0.147(3)). Cocrystallized THF
solvent molecule O42/C98-102 was refined as partially occupied
(0.70(2)). One solvent pocket was modeled as a cocrystallized
water molecule disordered over three positions
(0.365(3):0.351(3):0.284(3)). The cations containing atoms
N2 and N3 are badly disordered, but each is modeled in a
single approximate position to support the charge balance. It
is likely that these cations are disordered over multiple
positions and with the adjacent solvent molecules.

For the disordered cyclohexyl group, analogous bond lengths
and angles were restrained to be similar and anistropic displacement
parameters for proximal atoms were restrained to be similar and
restrained toward the expected motion relative to bond direction.
Bond lengths and angles among the butyl chains of the cations
containing atoms N2 and N3 were restrained toward ideal values.
Anisotropic displacement parameters for those cations were
restrained toward the expected motion relative to bond direction.
Additionally an anti-bumping restraint was applied to keep the
atoms at distances beyond the sums of their individual van der Waals
radii (except in the cases of hydrogen bonding).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N2-C43 = N2-C49 = N2-C55 = N2-C61
 1.51 with sigma of 0.03
 C43-C44 = C44-C45 = C45-C46 = C46-C47 = C47-C48
 1.53 with sigma of 0.03
 C49-C50 = C50-C51 = C51-C52 = C52-C53 = C53-C54
 1.53 with sigma of 0.03
 C55-C56 = C56-C57 = C57-C58 = C58-C59 = C59-C60
 1.53 with sigma of 0.03
 C61-C62 = C62-C63 = C63-C64 = C64-C65 = C65-C66
 1.53 with sigma of 0.03
 N3-C67 = N3-C73 = N3-C79 = N3-C85
 1.51 with sigma of 0.03
 C67-C68 = C68-C69 = C69-C70 = C70-C71 = C71-C72
 1.53 with sigma of 0.03
 C73-C74 = C74-C75 = C75-C76 = C76-C77 = C77-C78
 1.53 with sigma of 0.03
 C79-C80 = C80-C81 = C81-C82 = C82-C83 = C83-C84
 1.53 with sigma of 0.03
 C85-C86 = C86-C87 = C87-C88 = C88-C89 = C89-C90
 1.53 with sigma of 0.03
 C43-C49 \\sim C43-C55 \\sim C43-C61 \\sim C49-C55 \\sim C49-C61 \\sim C55-C61
 with sigma of 0.01
 C43-C45 \\sim C44-C46 \\sim C45-C47 \\sim C46-C48 \\sim C49-C51 \\sim C50-C52
\\sim C51-C53 \\sim C52-C54
 \\sim C55-C57 \\sim C56-C58 \\sim C57-C59 \\sim C58-C60 \\sim C61-C63 \\sim
C62-C64 \\sim C63-C65 \\sim C64-C66
 with sigma of 0.06
 C67-C73 \\sim C67-C79 \\sim C67-C85 \\sim C73-C79 \\sim C73-C85 \\sim C79-C85
 with sigma of 0.01
 Si2-C7 \\sim Si2-C7' \\sim Si2-C7"
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
N2 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim
C66: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C46 \\sim C47 \\sim C48: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N3 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim
C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim
C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim
C90: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O43 \\sim O43' \\sim O43": within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(C69) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 N2, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57,
  C58, C59, C60, C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78, C79, C80, C81,
  C82, C83, C84, C85, C86, C87, C88, C89, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7', C8', C9', C10', C11', C12'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7", C8", C9", C10", C11", C12"
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O42, C95, C96, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O42, C98, C97, C96, C95} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O42, C95, C96, C97, C98}
{N2, C49, C50, C51, C52, C53, C54} sigma for 1-2: 0.01, 1-3: 0.04
{N2, C61, C62, C63, C64, C65, C66} sigma for 1-2: 0.01, 1-3: 0.04
{N2, C55, C56, C57, C58, C59, C60} sigma for 1-2: 0.01, 1-3: 0.04
as in
{N2, C43, C44, C45, C46, C47, C48}
{N3, C79, C80, C81, C82, C83, C84} sigma for 1-2: 0.02, 1-3: 0.04
{N3, C85, C86, C87, C88, C89, C90} sigma for 1-2: 0.02, 1-3: 0.04
{N3, C73, C74, C75, C76, C77, C78} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N3, C67, C68, C69, C70, C71, C72}
{C7, C12, C11, C10, C9, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7, C8, C9, C10, C11, C12}
{C7, C8, C9, C10, C11, C12} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7', C8', C9', C10', C11', C12'}
{C7, C8, C9, C10, C11, C12} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7", C8", C9", C10", C11", C12"}
6. Others
 1*[Sof(C7)+Sof(H7)+Sof(C8)+Sof(H8A)+Sof(H8B)+Sof(C9)+Sof(H9A)+Sof(H9B)+
 Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(C11)+Sof(H11A)+Sof(H11B)+Sof(C12)+Sof(H12A)+
 Sof(H12B)]+1*[Sof(C7')+Sof(H7')+Sof(C8')+Sof(H8'A)+Sof(H8'B)+Sof(C9')+
 Sof(H9'A)+Sof(H9'B)+Sof(C10')+Sof(H10C)+Sof(H10D)+Sof(C11')+Sof(H11C)+
 Sof(H11D)+Sof(C12')+Sof(H12C)+Sof(H12D)]+1*[Sof(C7")+Sof(H7")+Sof(C8")+
 Sof(H8"A)+Sof(H8"B)+Sof(C9")+Sof(H9"A)+Sof(H9"B)+Sof(C10")+Sof(H10E)+Sof(H10F)+
 Sof(C11")+Sof(H11E)+Sof(H11F)+Sof(C12")+Sof(H12E)+Sof(H12F)]=1 with esd of
 0.0001
 1*[Sof(O43)+Sof(H43C)+Sof(H43D)]+1*[Sof(O43')+Sof(H43E)+Sof(H43F)]+1*
 [Sof(O43")+Sof(H43G)+Sof(H43H)]=1 with esd of 0.0001
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 FVAR(1)
 Sof(C7')=Sof(H7')=Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(C9')=Sof(H9'A)=Sof(H9'B)=
 Sof(C10')=Sof(H10C)=Sof(H10D)=Sof(C11')=Sof(H11C)=Sof(H11D)=Sof(C12')=
 Sof(H12C)=Sof(H12D)=FVAR(2)
 Sof(C7")=Sof(H7")=Sof(C8")=Sof(H8"A)=Sof(H8"B)=Sof(C9")=Sof(H9"A)=Sof(H9"B)=
 Sof(C10")=Sof(H10E)=Sof(H10F)=Sof(C11")=Sof(H11E)=Sof(H11F)=Sof(C12")=
 Sof(H12E)=Sof(H12F)=FVAR(3)
 Sof(O42)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=
 Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=FVAR(4)
 Sof(O43)=Sof(H43C)=Sof(H43D)=FVAR(5)
 Sof(O43')=Sof(H43E)=Sof(H43F)=FVAR(6)
 Sof(O43")=Sof(H43G)=Sof(H43H)=FVAR(7)
7.a Riding coordinates:
 O38(H38A,H38B), O39(H39), O40(H40C,H40D), O43(H43C,H43D), O43'(H43E,H43F),
 O43"(H43G,H43H)
7.b Ternary CH refined with riding coordinates:
 C1(H1), C13(H13), C7(H7), C7'(H7'), C7"(H7")
7.c Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
  C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C37(H37A,H37B), C38(H38C,H38D), C39(H39A,H39B), C40(H40A,H40B),
  C41(H41A,H41B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,
 H94B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,
 H12B), C8'(H8'A,H8'B), C9'(H9'A,H9'B), C10'(H10C,H10D), C11'(H11C,H11D),
 C12'(H12C,H12D), C8"(H8"A,H8"B), C9"(H9"A,H9"B), C10"(H10E,H10F), C11"(H11E,
 H11F), C12"(H12E,H12F), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B), C73(H73A,H73B), C74(H74A,H74B),
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,H80B),
  C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C85(H85A,H85B), C86(H86A,
 H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B)
7.d Me refined with riding coordinates:
 C48(H48A,H48B,H48C), C72(H72A,H72B,H72C), C36(H36A,H36B,H36C), C54(H54A,H54B,
 H54C), C60(H60A,H60B,H60C), C66(H66A,H66B,H66C), C78(H78A,H78B,H78C), C84(H84A,
 H84B,H84C), C90(H90A,H90B,H90C)
7.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
W1 W 0.28408(2) 0.58095(2) 0.57111(2) 0.04543(10) Uani 1 1 d . . . . .
W2 W 0.28535(2) 0.45573(2) 0.52829(2) 0.05294(12) Uani 1 1 d . . . . .
W3 W 0.21996(2) 0.41808(2) 0.37164(3) 0.05774(12) Uani 1 1 d . . . . .
W4 W 0.15773(2) 0.50795(2) 0.27400(2) 0.05540(12) Uani 1 1 d . . . . .
W5 W 0.15782(2) 0.64559(2) 0.31965(2) 0.04555(10) Uani 1 1 d . . . . .
W6 W 0.21624(2) 0.67945(2) 0.46285(2) 0.04217(10) Uani 1 1 d . . . . .
W7 W 0.34608(2) 0.49426(2) 0.39324(2) 0.05600(12) Uani 1 1 d . . . . .
W8 W 0.28390(2) 0.58338(2) 0.29165(2) 0.05296(12) Uani 1 1 d . . . . .
W9 W 0.34407(2) 0.62152(2) 0.43529(2) 0.04911(11) Uani 1 1 d . . . . .
Hf1 Hf 0.06467(2) 0.51794(2) 0.49156(2) 0.04485(11) Uani 1 1 d . . . . .
P1 P 0.22437(8) 0.54868(8) 0.41982(10) 0.0432(4) Uani 1 1 d . . . . .
Si1 Si 0.18785(10) 0.49965(10) 0.59609(12) 0.0479(5) Uani 1 1 d . . . . .
Si2 Si 0.09057(11) 0.44028(11) 0.36469(13) 0.0551(6) Uani 1 1 d D . . . .
Si3 Si 0.08933(9) 0.64357(10) 0.43388(12) 0.0461(5) Uani 1 1 d . . . . .
O1 O 0.3169(2) 0.6098(3) 0.6358(3) 0.0565(16) Uani 1 1 d . . . . .
O2 O 0.3208(3) 0.4051(3) 0.5649(4) 0.069(2) Uani 1 1 d . . . . .
O3 O 0.2347(3) 0.3556(3) 0.3577(4) 0.073(2) Uani 1 1 d . . . . .
O4 O 0.1329(4) 0.5022(3) 0.1966(4) 0.073(2) Uani 1 1 d . . . . .
O5 O 0.1330(3) 0.6841(3) 0.2579(3) 0.0580(16) Uani 1 1 d . . . . .
O6 O 0.2271(3) 0.7404(3) 0.4940(3) 0.0513(14) Uani 1 1 d . . . . .
O7 O 0.4006(3) 0.4571(3) 0.3860(4) 0.071(2) Uani 1 1 d . . . . .
O8 O 0.3000(3) 0.6020(3) 0.2221(4) 0.0646(18) Uani 1 1 d . . . . .
O9 O 0.3966(3) 0.6621(3) 0.4552(3) 0.0587(16) Uani 1 1 d . . . . .
O10 O 0.3140(2) 0.5130(3) 0.5816(3) 0.0531(15) Uani 1 1 d . . . . .
O11 O 0.2391(2) 0.5319(2) 0.4874(3) 0.0426(12) Uani 1 1 d . . . . .
O12 O 0.2398(2) 0.6373(2) 0.5342(3) 0.0458(13) Uani 1 1 d . . . . .
O13 O 0.3307(2) 0.5968(2) 0.5140(3) 0.0489(13) Uani 1 1 d . . . . .
O14 O 0.2214(2) 0.5548(3) 0.6029(3) 0.0463(13) Uani 1 1 d . . . . .
O15 O 0.2443(3) 0.4231(3) 0.4591(4) 0.0564(16) Uani 1 1 d . . . . .
O16 O 0.3330(3) 0.4765(3) 0.4730(3) 0.0563(16) Uani 1 1 d . . . . .
O17 O 0.2257(3) 0.4557(3) 0.5715(3) 0.0534(15) Uani 1 1 d . . . . .
O18 O 0.1920(3) 0.4404(3) 0.2897(4) 0.0647(18) Uani 1 1 d . . . . .
O19 O 0.1938(2) 0.5055(2) 0.3802(3) 0.0457(13) Uani 1 1 d . . . . .
O20 O 0.2866(3) 0.4499(3) 0.3641(4) 0.0620(17) Uani 1 1 d . . . . .
O21 O 0.1477(3) 0.4111(3) 0.3862(4) 0.0629(17) Uani 1 1 d . . . . .
O22 O 0.1392(3) 0.5768(3) 0.2891(3) 0.0501(14) Uani 1 1 d . . . . .
O23 O 0.2289(3) 0.5341(3) 0.2695(3) 0.0584(16) Uani 1 1 d . . . . .
O24 O 0.0987(3) 0.4808(3) 0.3092(3) 0.0572(16) Uani 1 1 d . . . . .
O25 O 0.1891(2) 0.6965(2) 0.3780(3) 0.0459(13) Uani 1 1 d . . . . .
O26 O 0.1936(2) 0.6002(2) 0.4126(3) 0.0401(11) Uani 1 1 d . . . . .
O27 O 0.2275(3) 0.6312(3) 0.3011(3) 0.0511(14) Uani 1 1 d . . . . .
O28 O 0.0968(2) 0.6446(2) 0.3613(3) 0.0488(14) Uani 1 1 d . . . . .
O29 O 0.2844(2) 0.6657(3) 0.4397(3) 0.0481(13) Uani 1 1 d . . . . .
O30 O 0.1429(2) 0.6693(2) 0.4757(3) 0.0456(13) Uani 1 1 d . . . . .
O31 O 0.3347(3) 0.5286(3) 0.3137(3) 0.0601(17) Uani 1 1 d . . . . .
O32 O 0.2780(2) 0.5579(2) 0.3948(3) 0.0466(13) Uani 1 1 d . . . . .
O33 O 0.3321(3) 0.6281(3) 0.3476(3) 0.0551(15) Uani 1 1 d . . . . .
O34 O 0.3814(2) 0.5568(3) 0.4268(3) 0.0552(16) Uani 1 1 d . . . . .
O35 O 0.1335(2) 0.5045(2) 0.5495(3) 0.0497(14) Uani 1 1 d . . . . .
O36 O 0.0714(3) 0.4699(3) 0.4209(3) 0.0533(15) Uani 1 1 d . . . . .
O37 O 0.0817(2) 0.5848(2) 0.4546(3) 0.0463(13) Uani 1 1 d . . . . .
O38 O 0.0517(3) 0.5699(3) 0.5717(3) 0.0560(15) Uani 1 1 d . . . . .
H38A H 0.079579 0.595641 0.578791 0.084 Uiso 1 1 d R U . . .
H38B H 0.017519 0.586781 0.561591 0.084 Uiso 1 1 d R U . . .
O39 O 0.0194(2) 0.4665(2) 0.5380(3) 0.0490(14) Uani 1 1 d . . . . .
H39 H 0.027582 0.458422 0.576062 0.073 Uiso 1 1 d R U . . .
O40 O 0.1384(3) 0.6324(3) 0.6004(3) 0.0532(14) Uani 1 1 d . . . . .
H40C H 0.144227 0.652463 0.571014 0.080 Uiso 1 1 d R U . . .
H40D H 0.162717 0.609523 0.600884 0.080 Uiso 1 1 d R U . . .
O41 O 0.0382(4) 0.4178(4) 0.6554(4) 0.088(3) Uani 1 1 d . . . . .
O42 O 0.2064(16) 0.2954(11) 0.5764(12) 0.204(15) Uani 0.701(19) 1 d D . P . .
C95 C 0.2112(17) 0.291(2) 0.5164(17) 0.20(2) Uani 0.701(19) 1 d D . P . .
H95A H 0.217401 0.255180 0.505854 0.246 Uiso 0.701(19) 1 calc R U P . .
H95B H 0.240740 0.312150 0.507227 0.246 Uiso 0.701(19) 1 calc R U P . .
C96 C 0.1624(14) 0.3089(13) 0.4838(14) 0.146(10) Uani 0.701(19) 1 d D . P . .
H96A H 0.135939 0.281262 0.477177 0.176 Uiso 0.701(19) 1 calc R U P . .
H96B H 0.166637 0.323562 0.444067 0.176 Uiso 0.701(19) 1 calc R U P . .
C97 C 0.1458(11) 0.3527(10) 0.5293(13) 0.128(8) Uani 0.701(19) 1 d D . P . .
H97A H 0.156736 0.387125 0.518119 0.154 Uiso 0.701(19) 1 calc R U P . .
H97B H 0.107531 0.352615 0.529799 0.154 Uiso 0.701(19) 1 calc R U P . .
C98 C 0.1751(13) 0.3363(9) 0.5862(12) 0.126(8) Uani 0.701(19) 1 d D . P . .
H98A H 0.197389 0.364565 0.605311 0.151 Uiso 0.701(19) 1 calc R U P . .
H98B H 0.150747 0.326251 0.613896 0.151 Uiso 0.701(19) 1 calc R U P . .
N1 N 0.2727(4) 0.7514(3) 0.1919(4) 0.0575(19) Uani 1 1 d . . . . .
N2 N 0.2064(8) 0.3552(9) 0.1448(8) 0.364(13) Uani 1 1 d D U . . .
C43 C 0.2547(10) 0.3778(13) 0.1907(14) 0.379(16) Uani 1 1 d D U . . .
H43A H 0.266147 0.408913 0.171477 0.455 Uiso 1 1 calc R U . . .
H43B H 0.240713 0.389150 0.227160 0.455 Uiso 1 1 calc R U . . .
C44 C 0.3062(11) 0.3457(13) 0.2142(14) 0.394(17) Uani 1 1 d D U . . .
H44A H 0.294793 0.313114 0.230201 0.473 Uiso 1 1 calc R U . . .
H44B H 0.322450 0.337260 0.178368 0.473 Uiso 1 1 calc R U . . .
C45 C 0.3498(11) 0.3677(16) 0.2629(11) 0.335(16) Uani 1 1 d D U . . .
H45A H 0.332653 0.383623 0.294716 0.402 Uiso 1 1 calc R U . . .
H45B H 0.370989 0.338803 0.282134 0.402 Uiso 1 1 calc R U . . .
C46 C 0.3876(15) 0.4066(16) 0.2437(17) 0.313(16) Uani 1 1 d D U . . .
H46A H 0.412882 0.417043 0.280020 0.376 Uiso 1 1 calc R U . . .
H46B H 0.367337 0.437238 0.227995 0.376 Uiso 1 1 calc R U . . .
C47 C 0.4190(13) 0.3874(12) 0.1944(16) 0.305(16) Uani 1 1 d D U . . .
H47A H 0.395972 0.366931 0.163440 0.366 Uiso 1 1 calc R U . . .
H47B H 0.448887 0.365884 0.213109 0.366 Uiso 1 1 calc R U . . .
C48 C 0.440(2) 0.4363(14) 0.164(2) 0.35(2) Uani 1 1 d D U . . .
H48A H 0.459599 0.425835 0.132899 0.524 Uiso 1 1 calc R U . . .
H48B H 0.409520 0.457138 0.146101 0.524 Uiso 1 1 calc R U . . .
H48C H 0.462174 0.456096 0.195525 0.524 Uiso 1 1 calc R U . . .
N3 N 0.4780(5) 0.4340(7) 0.6362(7) 0.201(7) Uani 1 1 d D U . . .
C67 C 0.4836(8) 0.4883(7) 0.6056(12) 0.208(9) Uani 1 1 d D U . . .
H67A H 0.510533 0.504632 0.636417 0.249 Uiso 1 1 calc R U . . .
H67B H 0.502669 0.478949 0.572256 0.249 Uiso 1 1 calc R U . . .
C68 C 0.4519(9) 0.5354(10) 0.5779(16) 0.231(10) Uani 1 1 d D U . . .
H68A H 0.442422 0.527787 0.534006 0.277 Uiso 1 1 calc R U . . .
H68B H 0.418617 0.534255 0.594299 0.277 Uiso 1 1 calc R U . . .
C69 C 0.4682(11) 0.5913(10) 0.5811(14) 0.216(10) Uani 1 1 d D U . . .
H69A H 0.505566 0.592401 0.576122 0.259 Uiso 1 1 calc R U . . .
H69B H 0.447931 0.608089 0.544797 0.259 Uiso 1 1 calc R U . . .
C70 C 0.4631(11) 0.6249(13) 0.6349(15) 0.241(12) Uani 1 1 d D U . . .
H70A H 0.479817 0.607234 0.672424 0.289 Uiso 1 1 calc R U . . .
H70B H 0.425345 0.628905 0.637029 0.289 Uiso 1 1 calc R U . . .
C71 C 0.4876(14) 0.6776(13) 0.6337(19) 0.287(16) Uani 1 1 d D U . . .
H71A H 0.468949 0.697376 0.598866 0.345 Uiso 1 1 calc R U . . .
H71B H 0.524984 0.674590 0.629204 0.345 Uiso 1 1 calc R U . . .
C72 C 0.4832(19) 0.7052(16) 0.6941(18) 0.36(3) Uani 1 1 d D U . . .
H72A H 0.498742 0.739210 0.693953 0.542 Uiso 1 1 calc R U . . .
H72B H 0.446050 0.708232 0.698048 0.542 Uiso 1 1 calc R U . . .
H72C H 0.501893 0.685524 0.728283 0.542 Uiso 1 1 calc R U . . .
C1 C 0.1782(5) 0.4806(4) 0.6752(5) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.158750 0.447532 0.671645 0.069 Uiso 1 1 calc R U . . .
C2 C 0.1449(5) 0.5194(5) 0.7050(5) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.161374 0.553457 0.705199 0.081 Uiso 1 1 calc R U . . .
H2B H 0.109377 0.521576 0.680231 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1398(6) 0.5048(6) 0.7705(6) 0.081(4) Uani 1 1 d . . . . .
H3A H 0.122219 0.533066 0.788603 0.097 Uiso 1 1 calc R U . . .
H3B H 0.116930 0.474435 0.769304 0.097 Uiso 1 1 calc R U . . .
C4 C 0.1920(8) 0.4935(8) 0.8113(7) 0.107(6) Uani 1 1 d . . . . .
H4A H 0.211878 0.525674 0.819916 0.128 Uiso 1 1 calc R U . . .
H4B H 0.185038 0.479732 0.850483 0.128 Uiso 1 1 calc R U . . .
C5 C 0.2253(8) 0.4560(8) 0.7835(7) 0.108(6) Uani 1 1 d . . . . .
H5A H 0.208524 0.421955 0.782229 0.130 Uiso 1 1 calc R U . . .
H5B H 0.260188 0.453414 0.809656 0.130 Uiso 1 1 calc R U . . .
C6 C 0.2328(6) 0.4712(7) 0.7179(6) 0.088(4) Uani 1 1 d . . . . .
H6A H 0.251962 0.443780 0.700463 0.106 Uiso 1 1 calc R U . . .
H6B H 0.254255 0.502601 0.719732 0.106 Uiso 1 1 calc R U . . .
C13 C 0.0310(4) 0.6855(4) 0.4432(5) 0.060(2) Uani 1 1 d . . . . .
H13 H -0.000980 0.663290 0.435481 0.072 Uiso 1 1 calc R U . . .
C14 C 0.0348(5) 0.7066(6) 0.5093(7) 0.080(3) Uani 1 1 d . . . . .
H14A H 0.067735 0.726221 0.520258 0.096 Uiso 1 1 calc R U . . .
H14B H 0.035856 0.677728 0.538099 0.096 Uiso 1 1 calc R U . . .
C15 C -0.0133(6) 0.7416(6) 0.5151(8) 0.094(4) Uani 1 1 d . . . . .
H15A H -0.045058 0.720023 0.512498 0.113 Uiso 1 1 calc R U . . .
H15B H -0.007124 0.757554 0.555900 0.113 Uiso 1 1 calc R U . . .
C16 C -0.0242(8) 0.7827(6) 0.4688(10) 0.113(6) Uani 1 1 d . . . . .
H16A H 0.004801 0.807816 0.475317 0.136 Uiso 1 1 calc R U . . .
H16B H -0.057032 0.800545 0.473744 0.136 Uiso 1 1 calc R U . . .
C17 C -0.0301(7) 0.7606(7) 0.4012(9) 0.113(6) Uani 1 1 d . . . . .
H17A H -0.061102 0.737876 0.392638 0.135 Uiso 1 1 calc R U . . .
H17B H -0.034836 0.788792 0.371312 0.135 Uiso 1 1 calc R U . . .
C18 C 0.0216(7) 0.7300(6) 0.3963(8) 0.094(4) Uani 1 1 d . . . . .
H18A H 0.018961 0.715946 0.354736 0.113 Uiso 1 1 calc R U . . .
H18B H 0.052016 0.753442 0.403345 0.113 Uiso 1 1 calc R U . . .
C19 C 0.3161(5) 0.7325(4) 0.2447(5) 0.064(3) Uani 1 1 d . . . . .
H19A H 0.335593 0.704192 0.229427 0.077 Uiso 1 1 calc R U . . .
H19B H 0.298700 0.718772 0.277560 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3564(6) 0.7744(5) 0.2721(6) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.371191 0.791189 0.239107 0.091 Uiso 1 1 calc R U . . .
H20B H 0.338227 0.800559 0.292914 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4011(5) 0.7501(7) 0.3178(7) 0.088(4) Uani 1 1 d . . . . .
H21A H 0.385735 0.730266 0.348225 0.106 Uiso 1 1 calc R U . . .
H21B H 0.421122 0.726299 0.295984 0.106 Uiso 1 1 calc R U . . .
C22 C 0.4387(7) 0.7905(8) 0.3506(8) 0.106(6) Uani 1 1 d . . . . .
H22A H 0.452918 0.810733 0.319623 0.128 Uiso 1 1 calc R U . . .
H22B H 0.418236 0.813924 0.372353 0.128 Uiso 1 1 calc R U . . .
C23 C 0.4829(8) 0.7706(9) 0.3941(9) 0.119(6) Uani 1 1 d . . . . .
H23A H 0.505884 0.750534 0.371643 0.143 Uiso 1 1 calc R U . . .
H23B H 0.469054 0.747116 0.422284 0.143 Uiso 1 1 calc R U . . .
C24 C 0.5164(9) 0.8113(11) 0.4316(12) 0.160(10) Uani 1 1 d . . . . .
H24A H 0.543858 0.794757 0.460879 0.240 Uiso 1 1 calc R U . . .
H24B H 0.494070 0.831957 0.453486 0.240 Uiso 1 1 calc R U . . .
H24C H 0.532789 0.833176 0.404555 0.240 Uiso 1 1 calc R U . . .
C25 C 0.2441(5) 0.7983(4) 0.2120(5) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.217012 0.809379 0.177714 0.073 Uiso 1 1 calc R U . . .
H25B H 0.269783 0.826407 0.221204 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2172(5) 0.7893(5) 0.2685(5) 0.069(3) Uani 1 1 d . . . . .
H26A H 0.187035 0.765979 0.257212 0.082 Uiso 1 1 calc R U . . .
H26B H 0.242577 0.772571 0.300710 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1981(6) 0.8377(6) 0.2934(7) 0.084(4) Uani 1 1 d . . . . .
H27A H 0.172291 0.854369 0.261638 0.100 Uiso 1 1 calc R U . . .
H27B H 0.228120 0.861272 0.304714 0.100 Uiso 1 1 calc R U . . .
C28 C 0.1716(7) 0.8266(6) 0.3512(8) 0.091(4) Uani 1 1 d . . . . .
H28A H 0.138392 0.807833 0.337623 0.109 Uiso 1 1 calc R U . . .
H28B H 0.195120 0.803746 0.378692 0.109 Uiso 1 1 calc R U . . .
C29 C 0.1594(10) 0.8716(7) 0.3871(8) 0.114(6) Uani 1 1 d . . . . .
H29A H 0.135006 0.894482 0.360645 0.137 Uiso 1 1 calc R U . . .
H29B H 0.192227 0.890770 0.401402 0.137 Uiso 1 1 calc R U . . .
C30 C 0.1336(10) 0.8550(9) 0.4439(9) 0.126(7) Uani 1 1 d . . . . .
H30A H 0.139974 0.818642 0.451894 0.190 Uiso 1 1 calc R U . . .
H30B H 0.095651 0.861330 0.435127 0.190 Uiso 1 1 calc R U . . .
H30C H 0.149244 0.874753 0.479585 0.190 Uiso 1 1 calc R U . . .
C31 C 0.2348(4) 0.7059(4) 0.1761(5) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.254480 0.678091 0.160127 0.069 Uiso 1 1 calc R U . . .
H31B H 0.224646 0.693466 0.214420 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1839(5) 0.7151(5) 0.1302(6) 0.071(3) Uani 1 1 d . . . . .
H32A H 0.192346 0.728281 0.091452 0.085 Uiso 1 1 calc R U . . .
H32B H 0.161300 0.740271 0.146532 0.085 Uiso 1 1 calc R U . . .
C33 C 0.1536(6) 0.6599(8) 0.1193(6) 0.095(5) Uani 1 1 d . . . . .
H33A H 0.167331 0.641413 0.086689 0.113 Uiso 1 1 calc R U . . .
H33B H 0.162032 0.639468 0.156938 0.113 Uiso 1 1 calc R U . . .
C34 C 0.0949(6) 0.6640(7) 0.1024(7) 0.095(5) Uani 1 1 d . . . . .
H34A H 0.086154 0.679010 0.061251 0.114 Uiso 1 1 calc R U . . .
H34B H 0.081674 0.687515 0.131103 0.114 Uiso 1 1 calc R U . . .
C35 C 0.0653(7) 0.6106(7) 0.1031(9) 0.106(5) Uani 1 1 d . . . . .
H35A H 0.074761 0.588462 0.070748 0.128 Uiso 1 1 calc R U . . .
H35B H 0.076909 0.593586 0.142619 0.128 Uiso 1 1 calc R U . . .
C36 C 0.0056(9) 0.6179(10) 0.0931(11) 0.152(10) Uani 1 1 d . . . . .
H36A H -0.011582 0.584699 0.093731 0.229 Uiso 1 1 calc R U . . .
H36B H -0.003842 0.639434 0.125482 0.229 Uiso 1 1 calc R U . . .
H36C H -0.005987 0.634317 0.053707 0.229 Uiso 1 1 calc R U . . .
C37 C 0.2965(4) 0.7668(4) 0.1349(5) 0.061(2) Uani 1 1 d . . . . .
H37A H 0.267356 0.778315 0.103194 0.073 Uiso 1 1 calc R U . . .
H37B H 0.319930 0.796348 0.145974 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3276(6) 0.7262(6) 0.1069(6) 0.079(3) Uani 1 1 d . . . . .
H38C H 0.303495 0.698850 0.088741 0.094 Uiso 1 1 calc R U . . .
H38D H 0.354154 0.710766 0.138965 0.094 Uiso 1 1 calc R U . . .
C39 C 0.3550(5) 0.7500(6) 0.0579(6) 0.075(3) Uani 1 1 d . . . . .
H39A H 0.375795 0.779584 0.075900 0.089 Uiso 1 1 calc R U . . .
H39B H 0.327657 0.763056 0.025018 0.089 Uiso 1 1 calc R U . . .
C40 C 0.3917(7) 0.7143(7) 0.0294(8) 0.100(5) Uani 1 1 d . . . . .
H40A H 0.419096 0.700974 0.062113 0.120 Uiso 1 1 calc R U . . .
H40B H 0.409663 0.734373 0.001405 0.120 Uiso 1 1 calc R U . . .
C41 C 0.3626(9) 0.6679(9) -0.0066(10) 0.122(7) Uani 1 1 d . . . . .
H41A H 0.389060 0.647533 -0.023460 0.146 Uiso 1 1 calc R U . . .
H41B H 0.348203 0.645987 0.022752 0.146 Uiso 1 1 calc R U . . .
C42 C 0.3188(9) 0.6806(9) -0.0574(10) 0.133(8) Uani 1 1 d . . . . .
H42A H 0.332052 0.703095 -0.086468 0.199 Uiso 1 1 calc R U . . .
H42B H 0.290537 0.697771 -0.041066 0.199 Uiso 1 1 calc R U . . .
H42C H 0.305264 0.649182 -0.078067 0.199 Uiso 1 1 calc R U . . .
C91 C 0.0602(5) 0.3752(6) 0.6919(6) 0.076(3) Uani 1 1 d . . . . .
H91A H 0.096769 0.382735 0.711217 0.091 Uiso 1 1 calc R U . . .
H91B H 0.060294 0.344417 0.666336 0.091 Uiso 1 1 calc R U . . .
C92 C 0.0256(6) 0.3668(7) 0.7403(8) 0.096(5) Uani 1 1 d . . . . .
H92A H -0.003788 0.343236 0.725653 0.115 Uiso 1 1 calc R U . . .
H92B H 0.046242 0.353215 0.778240 0.115 Uiso 1 1 calc R U . . .
C93 C 0.0028(5) 0.4445(5) 0.6891(6) 0.071(3) Uani 1 1 d . . . . .
H93A H -0.033646 0.442783 0.666463 0.086 Uiso 1 1 calc R U . . .
H93B H 0.013082 0.480735 0.694042 0.086 Uiso 1 1 calc R U . . .
C94 C 0.0055(6) 0.4202(8) 0.7496(7) 0.098(5) Uani 1 1 d . . . . .
H94A H -0.029627 0.419045 0.761800 0.118 Uiso 1 1 calc R U . . .
H94B H 0.030038 0.438752 0.780917 0.118 Uiso 1 1 calc R U . . .
C7 C 0.047(2) 0.3911(18) 0.316(2) 0.058(5) Uani 0.147(3) 1 d D U P A 1
H7 H 0.070633 0.380899 0.285913 0.070 Uiso 0.147(3) 1 calc R U P A 1
C8 C -0.006(2) 0.404(2) 0.272(3) 0.063(5) Uani 0.147(3) 1 d D U P A 1
H8A H -0.012513 0.440597 0.273873 0.076 Uiso 0.147(3) 1 calc R U P A 1
H8B H -0.001913 0.394985 0.229975 0.076 Uiso 0.147(3) 1 calc R U P A 1
C9 C -0.0537(19) 0.374(2) 0.290(4) 0.078(6) Uani 0.147(3) 1 d D U P A 1
H9A H -0.057939 0.383284 0.331299 0.093 Uiso 0.147(3) 1 calc R U P A 1
H9B H -0.085934 0.384240 0.261786 0.093 Uiso 0.147(3) 1 calc R U P A 1
C10 C -0.049(2) 0.317(2) 0.286(4) 0.076(4) Uani 0.147(3) 1 d D U P A 1
H10A H -0.058458 0.305711 0.243732 0.091 Uiso 0.147(3) 1 calc R U P A 1
H10B H -0.073165 0.300855 0.310357 0.091 Uiso 0.147(3) 1 calc R U P A 1
C11 C 0.006(2) 0.2995(16) 0.310(4) 0.075(5) Uani 0.147(3) 1 d D U P A 1
H11A H 0.023361 0.289671 0.275681 0.090 Uiso 0.147(3) 1 calc R U P A 1
H11B H 0.004307 0.268636 0.335460 0.090 Uiso 0.147(3) 1 calc R U P A 1
C12 C 0.042(2) 0.340(2) 0.350(3) 0.059(7) Uani 0.147(3) 1 d D U P A 1
H12A H 0.077491 0.324828 0.362377 0.071 Uiso 0.147(3) 1 calc R U P A 1
H12B H 0.027238 0.346826 0.386997 0.071 Uiso 0.147(3) 1 calc R U P A 1
C7' C 0.0422(6) 0.3860(6) 0.3378(10) 0.056(4) Uani 0.491(3) 1 d D U P A 2
H7' H 0.031622 0.370208 0.374715 0.067 Uiso 0.491(3) 1 calc R U P A 2
C8' C -0.0092(7) 0.4050(7) 0.2958(10) 0.057(4) Uani 0.491(3) 1 d D U P A 2
H8'A H 0.000369 0.422829 0.260167 0.069 Uiso 0.491(3) 1 calc R U P A 2
H8'B H -0.027686 0.429483 0.318466 0.069 Uiso 0.491(3) 1 calc R U P A 2
C9' C -0.0469(9) 0.3591(9) 0.2736(14) 0.080(5) Uani 0.491(3) 1 d D U P A 2
H9'A H -0.061853 0.346153 0.308625 0.096 Uiso 0.491(3) 1 calc R U P A 2
H9'B H -0.076438 0.372148 0.243332 0.096 Uiso 0.491(3) 1 calc R U P A 2
C10' C -0.0221(9) 0.3157(9) 0.2459(13) 0.077(4) Uani 0.491(3) 1 d D U P A 2
H10C H -0.015659 0.325946 0.205083 0.092 Uiso 0.491(3) 1 calc R U P A 2
H10D H -0.047023 0.286706 0.240473 0.092 Uiso 0.491(3) 1 calc R U P A 2
C11' C 0.0287(9) 0.2983(8) 0.2828(12) 0.076(4) Uani 0.491(3) 1 d D U P A 2
H11C H 0.045716 0.273715 0.258558 0.091 Uiso 0.491(3) 1 calc R U P A 2
H11D H 0.021196 0.280219 0.319311 0.091 Uiso 0.491(3) 1 calc R U P A 2
C12' C 0.0680(8) 0.3433(9) 0.3033(13) 0.075(6) Uani 0.491(3) 1 d D . P A 2
H12C H 0.099400 0.329797 0.330170 0.090 Uiso 0.491(3) 1 calc R U P A 2
H12D H 0.079583 0.358258 0.267069 0.090 Uiso 0.491(3) 1 calc R U P A 2
C7" C 0.0329(9) 0.3988(10) 0.3268(9) 0.057(4) Uani 0.363(3) 1 d D U P A 3
H7" H -0.000380 0.417671 0.328781 0.069 Uiso 0.363(3) 1 calc R U P A 3
C8" C 0.0342(11) 0.3862(12) 0.2581(10) 0.066(5) Uani 0.363(3) 1 d D U P A 3
H8"A H 0.066974 0.367603 0.254629 0.079 Uiso 0.363(3) 1 calc R U P A 3
H8"B H 0.033802 0.418251 0.234636 0.079 Uiso 0.363(3) 1 calc R U P A 3
C9" C -0.0150(13) 0.3525(12) 0.2310(12) 0.079(5) Uani 0.363(3) 1 d D U P A 3
H9"A H -0.047478 0.372534 0.231616 0.095 Uiso 0.363(3) 1 calc R U P A 3
H9"B H -0.013242 0.344318 0.188156 0.095 Uiso 0.363(3) 1 calc R U P A 3
C10" C -0.0182(16) 0.3039(11) 0.2655(11) 0.076(4) Uani 0.363(3) 1 d D U P A 3
H10E H -0.051468 0.286301 0.249186 0.092 Uiso 0.363(3) 1 calc R U P A 3
H10F H 0.011227 0.281397 0.259230 0.092 Uiso 0.363(3) 1 calc R U P A 3
C11" C -0.0157(12) 0.3128(11) 0.3322(12) 0.072(5) Uani 0.363(3) 1 d D U P A 3
H11E H -0.013086 0.279446 0.353037 0.086 Uiso 0.363(3) 1 calc R U P A 3
H11F H -0.049013 0.328927 0.338596 0.086 Uiso 0.363(3) 1 calc R U P A 3
C12" C 0.0312(9) 0.3472(8) 0.3627(10) 0.057(5) Uani 0.363(3) 1 d D U P A 3
H12E H 0.064754 0.328592 0.363577 0.068 Uiso 0.363(3) 1 calc R U P A 3
H12F H 0.027264 0.354605 0.405183 0.068 Uiso 0.363(3) 1 calc R U P A 3
C49 C 0.2222(14) 0.3499(13) 0.0793(12) 0.419(17) Uani 1 1 d D U . . .
H49A H 0.226954 0.312996 0.072690 0.503 Uiso 1 1 calc R U . . .
H49B H 0.191062 0.360488 0.049812 0.503 Uiso 1 1 calc R U . . .
C50 C 0.2711(16) 0.3774(14) 0.0593(13) 0.44(2) Uani 1 1 d D U . . .
H50A H 0.263431 0.414304 0.055610 0.530 Uiso 1 1 calc R U . . .
H50B H 0.301728 0.373013 0.092099 0.530 Uiso 1 1 calc R U . . .
C51 C 0.2870(19) 0.3591(18) -0.0008(18) 0.46(2) Uani 1 1 d D U . . .
H51A H 0.312939 0.331240 0.008697 0.552 Uiso 1 1 calc R U . . .
H51B H 0.255498 0.344567 -0.026556 0.552 Uiso 1 1 calc R U . . .
C52 C 0.3103(17) 0.399(3) -0.0376(18) 0.50(3) Uani 1 1 d D U . . .
H52A H 0.287875 0.430218 -0.040561 0.605 Uiso 1 1 calc R U . . .
H52B H 0.309870 0.386411 -0.079263 0.605 Uiso 1 1 calc R U . . .
C53 C 0.368(3) 0.415(3) -0.010(3) 0.53(3) Uani 1 1 d D U . . .
H53A H 0.388420 0.383854 0.004078 0.642 Uiso 1 1 calc R U . . .
H53B H 0.367577 0.437295 0.025661 0.642 Uiso 1 1 calc R U . . .
C54 C 0.393(2) 0.443(4) -0.060(3) 0.58(4) Uani 1 1 d D U . . .
H54A H 0.429361 0.452979 -0.043177 0.870 Uiso 1 1 calc R U . . .
H54B H 0.393427 0.420471 -0.094861 0.870 Uiso 1 1 calc R U . . .
H54C H 0.372653 0.473733 -0.073350 0.870 Uiso 1 1 calc R U . . .
C55 C 0.1571(11) 0.3917(14) 0.1414(14) 0.343(15) Uani 1 1 d D U . . .
H55A H 0.142218 0.382860 0.178091 0.411 Uiso 1 1 calc R U . . .
H55B H 0.172927 0.425914 0.149587 0.411 Uiso 1 1 calc R U . . .
C56 C 0.1071(11) 0.4019(14) 0.0914(13) 0.323(15) Uani 1 1 d D U . . .
H56A H 0.116122 0.428774 0.063793 0.388 Uiso 1 1 calc R U . . .
H56B H 0.099491 0.370476 0.066998 0.388 Uiso 1 1 calc R U . . .
C57 C 0.0563(11) 0.4181(13) 0.1140(12) 0.285(15) Uani 1 1 d D U . . .
H57A H 0.036495 0.386637 0.119608 0.342 Uiso 1 1 calc R U . . .
H57B H 0.066825 0.433372 0.154795 0.342 Uiso 1 1 calc R U . . .
C58 C 0.0179(14) 0.4550(15) 0.0769(16) 0.293(15) Uani 1 1 d D U . . .
H58A H 0.006240 0.440079 0.036082 0.352 Uiso 1 1 calc R U . . .
H58B H 0.036722 0.487032 0.071417 0.352 Uiso 1 1 calc R U . . .
C59 C -0.0316(14) 0.4678(16) 0.1054(16) 0.290(16) Uani 1 1 d D U . . .
H59A H -0.021753 0.490191 0.141231 0.348 Uiso 1 1 calc R U . . .
H59B H -0.047043 0.436152 0.118937 0.348 Uiso 1 1 calc R U . . .
C60 C -0.0732(15) 0.4957(14) 0.056(2) 0.38(3) Uani 1 1 d D U . . .
H60A H -0.104542 0.504007 0.073346 0.565 Uiso 1 1 calc R U . . .
H60B H -0.057718 0.527089 0.043035 0.565 Uiso 1 1 calc R U . . .
H60C H -0.082923 0.473231 0.020815 0.565 Uiso 1 1 calc R U . . .
C61 C 0.1920(17) 0.3004(11) 0.1677(12) 0.362(15) Uani 1 1 d D U . . .
H61A H 0.160891 0.288666 0.138926 0.434 Uiso 1 1 calc R U . . .
H61B H 0.221387 0.277646 0.161895 0.434 Uiso 1 1 calc R U . . .
C62 C 0.180(2) 0.2890(12) 0.2334(13) 0.351(16) Uani 1 1 d D U . . .
H62A H 0.213012 0.294423 0.262638 0.422 Uiso 1 1 calc R U . . .
H62B H 0.154454 0.314673 0.242625 0.422 Uiso 1 1 calc R U . . .
C63 C 0.1587(18) 0.2360(15) 0.2458(15) 0.378(18) Uani 1 1 d D U . . .
H63A H 0.120437 0.238987 0.245816 0.453 Uiso 1 1 calc R U . . .
H63B H 0.163385 0.213159 0.211802 0.453 Uiso 1 1 calc R U . . .
C64 C 0.1840(14) 0.2108(15) 0.305(2) 0.386(19) Uani 1 1 d D U . . .
H64A H 0.214156 0.231835 0.324362 0.463 Uiso 1 1 calc R U . . .
H64B H 0.197917 0.177045 0.296037 0.463 Uiso 1 1 calc R U . . .
C65 C 0.146(2) 0.2036(18) 0.3515(19) 0.39(2) Uani 1 1 d D U . . .
H65A H 0.108974 0.207648 0.330568 0.469 Uiso 1 1 calc R U . . .
H65B H 0.152773 0.229808 0.383725 0.469 Uiso 1 1 calc R U . . .
C66 C 0.153(2) 0.1487(19) 0.381(2) 0.45(3) Uani 1 1 d D U . . .
H66A H 0.129340 0.144271 0.409891 0.672 Uiso 1 1 calc R U . . .
H66B H 0.146105 0.122930 0.348808 0.672 Uiso 1 1 calc R U . . .
H66C H 0.189791 0.145033 0.401827 0.672 Uiso 1 1 calc R U . . .
C73 C 0.4821(7) 0.3901(8) 0.5851(9) 0.187(8) Uani 1 1 d D U . . .
H73A H 0.515662 0.396737 0.570526 0.225 Uiso 1 1 calc R U . . .
H73B H 0.486965 0.357543 0.607722 0.225 Uiso 1 1 calc R U . . .
C74 C 0.4409(10) 0.3786(13) 0.5266(8) 0.225(12) Uani 1 1 d D U . . .
H74A H 0.406232 0.389038 0.536026 0.270 Uiso 1 1 calc R U . . .
H74B H 0.448863 0.402309 0.494911 0.270 Uiso 1 1 calc R U . . .
C75 C 0.4327(14) 0.3258(12) 0.4962(15) 0.244(13) Uani 1 1 d D U . . .
H75A H 0.465798 0.315629 0.482679 0.292 Uiso 1 1 calc R U . . .
H75B H 0.425885 0.300810 0.527248 0.292 Uiso 1 1 calc R U . . .
C76 C 0.3877(12) 0.3220(14) 0.4415(13) 0.261(15) Uani 1 1 d D U . . .
H76A H 0.362252 0.350002 0.443221 0.313 Uiso 1 1 calc R U . . .
H76B H 0.402011 0.325465 0.403255 0.313 Uiso 1 1 calc R U . . .
C77 C 0.360(2) 0.2706(18) 0.442(2) 0.325(19) Uani 1 1 d D U . . .
H77A H 0.332507 0.272551 0.468734 0.390 Uiso 1 1 calc R U . . .
H77B H 0.385235 0.243785 0.458426 0.390 Uiso 1 1 calc R U . . .
C78 C 0.334(2) 0.258(2) 0.376(2) 0.40(3) Uani 1 1 d D U . . .
H78A H 0.315563 0.224761 0.375674 0.603 Uiso 1 1 calc R U . . .
H78B H 0.308376 0.284198 0.360734 0.603 Uiso 1 1 calc R U . . .
H78C H 0.360905 0.255541 0.350465 0.603 Uiso 1 1 calc R U . . .
C79 C 0.4243(6) 0.4286(10) 0.6602(9) 0.253(12) Uani 1 1 d D U . . .
H79A H 0.408676 0.461535 0.644933 0.303 Uiso 1 1 calc R U . . .
H79B H 0.407475 0.403622 0.629827 0.303 Uiso 1 1 calc R U . . .
C80 C 0.3889(15) 0.4189(16) 0.7095(17) 0.336(16) Uani 1 1 d D U . . .
H80A H 0.399485 0.384974 0.726786 0.403 Uiso 1 1 calc R U . . .
H80B H 0.352786 0.414738 0.686669 0.403 Uiso 1 1 calc R U . . .
C81 C 0.3832(19) 0.4534(15) 0.7652(17) 0.343(17) Uani 1 1 d D U . . .
H81A H 0.345992 0.464204 0.760313 0.411 Uiso 1 1 calc R U . . .
H81B H 0.390003 0.431628 0.801920 0.411 Uiso 1 1 calc R U . . .
C82 C 0.4175(11) 0.5019(15) 0.7788(16) 0.267(14) Uani 1 1 d D U . . .
H82A H 0.435720 0.501702 0.821481 0.320 Uiso 1 1 calc R U . . .
H82B H 0.444319 0.503306 0.751873 0.320 Uiso 1 1 calc R U . . .
C83 C 0.3805(13) 0.5481(15) 0.7672(15) 0.285(15) Uani 1 1 d D U . . .
H83A H 0.352524 0.541169 0.732005 0.342 Uiso 1 1 calc R U . . .
H83B H 0.400486 0.578335 0.757510 0.342 Uiso 1 1 calc R U . . .
C84 C 0.3552(18) 0.559(2) 0.824(2) 0.32(2) Uani 1 1 d D U . . .
H84A H 0.331748 0.588639 0.816430 0.473 Uiso 1 1 calc R U . . .
H84B H 0.335070 0.529393 0.833436 0.473 Uiso 1 1 calc R U . . .
H84C H 0.382932 0.566482 0.858887 0.473 Uiso 1 1 calc R U . . .
C85 C 0.5268(6) 0.4252(10) 0.6912(8) 0.216(10) Uani 1 1 d D U . . .
H85A H 0.557343 0.416938 0.671463 0.260 Uiso 1 1 calc R U . . .
H85B H 0.534207 0.458965 0.710397 0.260 Uiso 1 1 calc R U . . .
C86 C 0.5291(16) 0.3867(16) 0.7448(15) 0.320(16) Uani 1 1 d D U . . .
H86A H 0.493300 0.385435 0.755051 0.383 Uiso 1 1 calc R U . . .
H86B H 0.535709 0.352782 0.728137 0.383 Uiso 1 1 calc R U . . .
C87 C 0.5670(16) 0.3915(18) 0.8051(15) 0.348(19) Uani 1 1 d D U . . .
H87A H 0.564162 0.359168 0.827223 0.418 Uiso 1 1 calc R U . . .
H87B H 0.602796 0.392217 0.794825 0.418 Uiso 1 1 calc R U . . .
C88 C 0.565(2) 0.4341(14) 0.851(2) 0.39(2) Uani 1 1 d D U . . .
H88A H 0.554644 0.466234 0.829384 0.472 Uiso 1 1 calc R U . . .
H88B H 0.600802 0.439059 0.875092 0.472 Uiso 1 1 calc R U . . .
C89 C 0.527(2) 0.423(2) 0.895(3) 0.41(2) Uani 1 1 d D U . . .
H89A H 0.530932 0.387171 0.909663 0.489 Uiso 1 1 calc R U . . .
H89B H 0.489939 0.427149 0.873891 0.489 Uiso 1 1 calc R U . . .
C90 C 0.538(2) 0.460(3) 0.950(2) 0.43(3) Uani 1 1 d D U . . .
H90A H 0.512972 0.452965 0.978464 0.647 Uiso 1 1 calc R U . . .
H90B H 0.573662 0.455411 0.971620 0.647 Uiso 1 1 calc R U . . .
H90C H 0.532783 0.495279 0.935948 0.647 Uiso 1 1 calc R U . . .
O43 O 0.2195(18) 0.5002(14) 0.053(2) 0.173(13) Uani 0.365(3) 1 d . U P B 1
H43C H 0.206748 0.478406 0.075719 0.260 Uiso 0.365(3) 1 d R U P B 1
H43D H 0.228348 0.484596 0.021889 0.260 Uiso 0.365(3) 1 d R U P B 1
O43' O 0.251(3) 0.512(2) 0.108(4) 0.173(13) Uani 0.284(3) 1 d . U P C 2
H43E H 0.235557 0.521407 0.138385 0.259 Uiso 0.284(3) 1 d R U P C 2
H43F H 0.227247 0.507537 0.076195 0.259 Uiso 0.284(3) 1 d R U P C 2
O43" O 0.268(2) 0.562(2) 0.061(3) 0.173(13) Uani 0.351(3) 1 d . U P D 4
H43G H 0.249241 0.541554 0.080475 0.260 Uiso 0.351(3) 1 d R U P D 4
H43H H 0.244920 0.582954 0.042465 0.260 Uiso 0.351(3) 1 d R U P D 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W1 O1 1.688(7) . ?
W1 O10 1.902(7) . ?
W1 O11 2.354(6) . ?
W1 O12 1.924(6) . ?
W1 O13 1.901(6) . ?
W1 O14 1.954(6) . ?
W2 O2 1.703(8) . ?
W2 O10 1.942(7) . ?
W2 O11 2.377(6) . ?
W2 O15 1.883(8) . ?
W2 O16 1.921(7) . ?
W2 O17 1.910(7) . ?
W3 O3 1.689(8) . ?
W3 O15 1.913(8) . ?
W3 O18 1.903(8) . ?
W3 O19 2.359(6) . ?
W3 O20 1.904(8) . ?
W3 O21 1.915(8) . ?
W4 O4 1.710(9) . ?
W4 O18 1.947(8) . ?
W4 O19 2.351(6) . ?
W4 O22 1.876(7) . ?
W4 O23 1.939(7) . ?
W4 O24 1.921(7) . ?
W5 O5 1.707(7) . ?
W5 O22 1.922(7) . ?
W5 O25 1.904(6) . ?
W5 O26 2.387(5) . ?
W5 O27 1.908(7) . ?
W5 O28 1.918(6) . ?
W6 O6 1.714(7) . ?
W6 O12 1.912(6) . ?
W6 O25 1.919(6) . ?
W6 O26 2.341(6) . ?
W6 O29 1.908(6) . ?
W6 O30 1.940(6) . ?
W7 O7 1.707(7) . ?
W7 O16 1.885(8) . ?
W7 O20 1.910(8) . ?
W7 O31 1.930(7) . ?
W7 O32 2.380(6) . ?
W7 O34 1.924(7) . ?
W8 O8 1.708(7) . ?
W8 O23 1.884(7) . ?
W8 O27 1.921(7) . ?
W8 O31 1.913(7) . ?
W8 O32 2.378(6) . ?
W8 O33 1.950(7) . ?
W9 O9 1.688(7) . ?
W9 O13 1.918(6) . ?
W9 O29 1.905(6) . ?
W9 O32 2.400(6) . ?
W9 O33 1.900(7) . ?
W9 O34 1.939(7) . ?
Hf1 Hf1 3.4762(8) 3_566 ?
Hf1 O35 2.003(6) . ?
Hf1 O36 2.009(7) . ?
Hf1 O37 1.979(6) . ?
Hf1 O38 2.272(7) . ?
Hf1 O39 2.118(5) . ?
Hf1 O39 2.151(5) 3_566 ?
P1 O11 1.525(6) . ?
P1 O19 1.535(6) . ?
P1 O26 1.532(6) . ?
P1 O32 1.563(6) . ?
Si1 O14 1.647(7) . ?
Si1 O17 1.631(7) . ?
Si1 O35 1.572(7) . ?
Si1 C1 1.855(10) . ?
Si2 O21 1.625(8) . ?
Si2 O24 1.640(8) . ?
Si2 O36 1.590(7) . ?
Si2 C7 1.885(15) . ?
Si2 C7' 1.883(14) . ?
Si2 C7" 1.883(14) . ?
Si3 O28 1.631(7) . ?
Si3 O30 1.641(7) . ?
Si3 O37 1.599(6) . ?
Si3 C13 1.866(10) . ?
O38 H38A 0.9603 . ?
O38 H38B 0.9593 . ?
O39 H39 0.8504 . ?
O40 H40C 0.8561 . ?
O40 H40D 0.8502 . ?
O41 C91 1.411(15) . ?
O41 C93 1.428(16) . ?
O42 C95 1.35(3) . ?
O42 C98 1.35(3) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.40(2) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.61(5) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.401(13) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
N1 C19 1.532(13) . ?
N1 C25 1.511(15) . ?
N1 C31 1.516(13) . ?
N1 C37 1.524(13) . ?
N2 C43 1.558(13) . ?
N2 C49 1.558(13) . ?
N2 C55 1.550(13) . ?
N2 C61 1.559(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.555(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.508(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.493(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.525(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.548(15) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N3 C67 1.567(13) . ?
N3 C73 1.605(13) . ?
N3 C79 1.542(13) . ?
N3 C85 1.588(13) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.520(12) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.495(13) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.483(17) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.493(17) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.519(18) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C1 H1 0.9800 . ?
C1 C2 1.520(17) . ?
C1 C6 1.548(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.507(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.49(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.48(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.53(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 H13 0.9800 . ?
C13 C14 1.532(18) . ?
C13 C18 1.530(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.536(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.46(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.57(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.54(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.533(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.512(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.51(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.44(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.50(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.525(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.471(19) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.556(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.46(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.56(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.512(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.61(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.47(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.56(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.50(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.499(17) . ?
C38 H38C 0.9700 . ?
C38 H38D 0.9700 . ?
C38 C39 1.502(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.51(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.55(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.47(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.50(2) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C94 1.49(2) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.45(2) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.54(2) . ?
C7 C12 1.54(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.54(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.47(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.47(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.54(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C7' H7' 0.9800 . ?
C7' C8' 1.538(17) . ?
C7' C12' 1.540(17) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C8' C9' 1.54(2) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C9' C10' 1.46(2) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C10' C11' 1.47(2) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C11' C12' 1.54(2) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C7" H7" 0.9800 . ?
C7" C8" 1.544(18) . ?
C7" C12" 1.547(19) . ?
C8" H8"A 0.9700 . ?
C8" H8"B 0.9700 . ?
C8" C9" 1.55(2) . ?
C9" H9"A 0.9700 . ?
C9" H9"B 0.9700 . ?
C9" C10" 1.47(2) . ?
C10" H10E 0.9700 . ?
C10" H10F 0.9700 . ?
C10" C11" 1.47(2) . ?
C11" H11E 0.9700 . ?
C11" H11F 0.9700 . ?
C11" C12" 1.54(2) . ?
C12" H12E 0.9700 . ?
C12" H12F 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.550(14) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.511(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.495(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.527(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.550(15) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.550(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.510(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.495(15) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.527(15) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.551(15) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.546(14) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.509(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.498(15) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.525(15) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.548(15) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.537(15) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.512(16) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.510(17) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.502(18) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.522(18) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.532(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.535(11) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.520(17) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.509(17) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.521(17) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.528(16) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.499(16) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.497(17) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.508(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.532(18) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
O43 H43C 0.8504 . ?
O43 H43D 0.8500 . ?
O43' H43E 0.8500 . ?
O43' H43F 0.8501 . ?
O43" H43G 0.8499 . ?
O43" H43H 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O10 100.0(3) . . ?
O1 W1 O11 173.5(3) . . ?
O1 W1 O12 100.9(3) . . ?
O1 W1 O13 100.7(3) . . ?
O1 W1 O14 99.5(3) . . ?
O10 W1 O11 74.4(2) . . ?
O10 W1 O12 159.0(3) . . ?
O10 W1 O14 88.3(3) . . ?
O12 W1 O11 84.6(2) . . ?
O12 W1 O14 87.7(2) . . ?
O13 W1 O10 89.9(3) . . ?
O13 W1 O11 82.8(2) . . ?
O13 W1 O12 86.8(3) . . ?
O13 W1 O14 159.7(3) . . ?
O14 W1 O11 77.2(2) . . ?
O2 W2 O10 100.6(4) . . ?
O2 W2 O11 173.6(3) . . ?
O2 W2 O15 102.3(4) . . ?
O2 W2 O16 99.9(3) . . ?
O2 W2 O17 99.4(3) . . ?
O10 W2 O11 73.2(2) . . ?
O15 W2 O10 157.0(3) . . ?
O15 W2 O11 83.9(2) . . ?
O15 W2 O16 86.4(3) . . ?
O15 W2 O17 91.3(3) . . ?
O16 W2 O10 87.6(3) . . ?
O16 W2 O11 81.6(2) . . ?
O17 W2 O10 87.1(3) . . ?
O17 W2 O11 78.9(2) . . ?
O17 W2 O16 160.6(3) . . ?
O3 W3 O15 101.7(4) . . ?
O3 W3 O18 100.1(4) . . ?
O3 W3 O19 173.8(4) . . ?
O3 W3 O20 99.6(4) . . ?
O3 W3 O21 100.8(4) . . ?
O15 W3 O19 84.4(2) . . ?
O15 W3 O21 89.7(3) . . ?
O18 W3 O15 158.2(3) . . ?
O18 W3 O19 73.9(3) . . ?
O18 W3 O20 89.0(3) . . ?
O18 W3 O21 88.4(3) . . ?
O20 W3 O15 85.3(3) . . ?
O20 W3 O19 82.0(3) . . ?
O20 W3 O21 159.6(3) . . ?
O21 W3 O19 77.8(3) . . ?
O4 W4 O18 100.1(4) . . ?
O4 W4 O19 173.4(3) . . ?
O4 W4 O22 101.2(4) . . ?
O4 W4 O23 99.7(4) . . ?
O4 W4 O24 100.6(4) . . ?
O18 W4 O19 73.4(3) . . ?
O22 W4 O18 158.3(3) . . ?
O22 W4 O19 85.3(2) . . ?
O22 W4 O23 86.7(3) . . ?
O22 W4 O24 92.2(3) . . ?
O23 W4 O18 85.9(3) . . ?
O23 W4 O19 81.4(3) . . ?
O24 W4 O18 87.6(3) . . ?
O24 W4 O19 78.0(3) . . ?
O24 W4 O23 159.4(3) . . ?
O5 W5 O22 102.8(3) . . ?
O5 W5 O25 100.8(3) . . ?
O5 W5 O26 173.8(3) . . ?
O5 W5 O27 100.0(3) . . ?
O5 W5 O28 99.6(3) . . ?
O22 W5 O26 83.2(2) . . ?
O25 W5 O22 156.3(3) . . ?
O25 W5 O26 73.2(2) . . ?
O25 W5 O27 89.0(3) . . ?
O25 W5 O28 88.1(3) . . ?
O27 W5 O22 85.9(3) . . ?
O27 W5 O26 81.7(2) . . ?
O27 W5 O28 160.4(3) . . ?
O28 W5 O22 89.0(3) . . ?
O28 W5 O26 78.9(2) . . ?
O6 W6 O12 100.8(3) . . ?
O6 W6 O25 100.6(3) . . ?
O6 W6 O26 173.6(3) . . ?
O6 W6 O29 100.6(3) . . ?
O6 W6 O30 99.1(3) . . ?
O12 W6 O25 158.6(3) . . ?
O12 W6 O26 84.7(2) . . ?
O12 W6 O30 88.8(2) . . ?
O25 W6 O26 74.0(2) . . ?
O25 W6 O30 88.6(3) . . ?
O29 W6 O12 86.6(3) . . ?
O29 W6 O25 88.7(3) . . ?
O29 W6 O26 82.8(2) . . ?
O29 W6 O30 160.3(3) . . ?
O30 W6 O26 77.7(2) . . ?
O7 W7 O16 102.7(4) . . ?
O7 W7 O20 103.7(4) . . ?
O7 W7 O31 99.9(4) . . ?
O7 W7 O32 169.7(3) . . ?
O7 W7 O34 100.0(3) . . ?
O16 W7 O20 85.0(3) . . ?
O16 W7 O31 157.3(3) . . ?
O16 W7 O32 85.1(2) . . ?
O16 W7 O34 89.6(3) . . ?
O20 W7 O31 89.0(3) . . ?
O20 W7 O32 83.4(3) . . ?
O20 W7 O34 156.3(3) . . ?
O31 W7 O32 72.5(3) . . ?
O34 W7 O31 87.2(3) . . ?
O34 W7 O32 73.2(2) . . ?
O8 W8 O23 103.6(3) . . ?
O8 W8 O27 102.0(3) . . ?
O8 W8 O31 100.4(3) . . ?
O8 W8 O32 170.0(3) . . ?
O8 W8 O33 100.1(3) . . ?
O23 W8 O27 85.9(3) . . ?
O23 W8 O31 90.3(3) . . ?
O23 W8 O32 84.1(3) . . ?
O23 W8 O33 156.2(3) . . ?
O27 W8 O32 84.7(2) . . ?
O27 W8 O33 87.3(3) . . ?
O31 W8 O27 157.5(3) . . ?
O31 W8 O32 72.8(3) . . ?
O31 W8 O33 87.3(3) . . ?
O33 W8 O32 72.5(2) . . ?
O9 W9 O13 102.9(3) . . ?
O9 W9 O29 102.3(3) . . ?
O9 W9 O32 170.4(3) . . ?
O9 W9 O33 101.0(3) . . ?
O9 W9 O34 100.5(3) . . ?
O13 W9 O32 83.6(2) . . ?
O13 W9 O34 87.9(3) . . ?
O29 W9 O13 83.8(3) . . ?
O29 W9 O32 85.3(2) . . ?
O29 W9 O34 157.0(3) . . ?
O33 W9 O13 156.1(3) . . ?
O33 W9 O29 90.3(3) . . ?
O33 W9 O32 72.8(3) . . ?
O33 W9 O34 88.7(3) . . ?
O34 W9 O32 72.5(2) . . ?
O35 Hf1 Hf1 128.31(18) . 3_566 ?
O35 Hf1 O36 101.7(3) . . ?
O35 Hf1 O38 80.5(3) . . ?
O35 Hf1 O39 158.6(3) . 3_566 ?
O35 Hf1 O39 94.1(2) . . ?
O36 Hf1 Hf1 96.99(19) . 3_566 ?
O36 Hf1 O38 176.3(3) . . ?
O36 Hf1 O39 95.2(3) . 3_566 ?
O36 Hf1 O39 96.1(3) . . ?
O37 Hf1 Hf1 123.21(17) . 3_566 ?
O37 Hf1 O35 100.5(3) . . ?
O37 Hf1 O36 99.7(3) . . ?
O37 Hf1 O38 82.7(3) . . ?
O37 Hf1 O39 155.7(2) . . ?
O37 Hf1 O39 89.3(2) . 3_566 ?
O38 Hf1 Hf1 79.28(18) . 3_566 ?
O39 Hf1 Hf1 35.17(15) 3_566 3_566 ?
O39 Hf1 Hf1 35.81(15) . 3_566 ?
O39 Hf1 O38 81.9(3) 3_566 . ?
O39 Hf1 O38 80.7(3) . . ?
O39 Hf1 O39 71.0(3) . 3_566 ?
O11 P1 O19 111.0(3) . . ?
O11 P1 O26 112.5(3) . . ?
O11 P1 O32 107.3(3) . . ?
O19 P1 O32 107.2(4) . . ?
O26 P1 O19 111.7(3) . . ?
O26 P1 O32 106.8(3) . . ?
O14 Si1 C1 106.8(4) . . ?
O17 Si1 O14 107.8(3) . . ?
O17 Si1 C1 107.5(4) . . ?
O35 Si1 O14 111.7(3) . . ?
O35 Si1 O17 109.8(4) . . ?
O35 Si1 C1 112.9(4) . . ?
O21 Si2 O24 107.0(4) . . ?
O21 Si2 C7 104.8(19) . . ?
O21 Si2 C7' 104.3(6) . . ?
O21 Si2 C7" 116.7(10) . . ?
O24 Si2 C7 97.9(18) . . ?
O24 Si2 C7' 113.3(7) . . ?
O24 Si2 C7" 102.6(7) . . ?
O36 Si2 O21 111.6(4) . . ?
O36 Si2 O24 111.2(4) . . ?
O36 Si2 C7 123(2) . . ?
O36 Si2 C7' 109.3(7) . . ?
O36 Si2 C7" 107.4(9) . . ?
O28 Si3 O30 108.5(3) . . ?
O28 Si3 C13 108.7(4) . . ?
O30 Si3 C13 107.4(4) . . ?
O37 Si3 O28 109.3(3) . . ?
O37 Si3 O30 110.5(3) . . ?
O37 Si3 C13 112.3(4) . . ?
W1 O10 W2 121.6(3) . . ?
W1 O11 W2 90.4(2) . . ?
P1 O11 W1 127.5(3) . . ?
P1 O11 W2 128.6(3) . . ?
W6 O12 W1 148.2(3) . . ?
W1 O13 W9 152.1(4) . . ?
Si1 O14 W1 134.4(4) . . ?
W2 O15 W3 151.1(4) . . ?
W7 O16 W2 151.2(4) . . ?
Si1 O17 W2 135.9(4) . . ?
W3 O18 W4 121.3(4) . . ?
W4 O19 W3 90.8(2) . . ?
P1 O19 W3 127.9(3) . . ?
P1 O19 W4 127.8(4) . . ?
W3 O20 W7 152.4(4) . . ?
Si2 O21 W3 137.3(5) . . ?
W4 O22 W5 151.2(4) . . ?
W8 O23 W4 150.7(4) . . ?
Si2 O24 W4 136.9(4) . . ?
W5 O25 W6 122.1(3) . . ?
W6 O26 W5 90.1(2) . . ?
P1 O26 W5 128.6(3) . . ?
P1 O26 W6 128.7(3) . . ?
W5 O27 W8 151.1(4) . . ?
Si3 O28 W5 134.2(4) . . ?
W9 O29 W6 151.9(4) . . ?
Si3 O30 W6 133.8(4) . . ?
W8 O31 W7 123.8(3) . . ?
W7 O32 W9 90.8(2) . . ?
W8 O32 W7 90.9(2) . . ?
W8 O32 W9 90.7(2) . . ?
P1 O32 W7 124.9(3) . . ?
P1 O32 W8 124.8(3) . . ?
P1 O32 W9 124.4(3) . . ?
W9 O33 W8 123.9(3) . . ?
W7 O34 W9 123.5(3) . . ?
Si1 O35 Hf1 174.6(4) . . ?
Si2 O36 Hf1 165.1(4) . . ?
Si3 O37 Hf1 169.3(4) . . ?
Hf1 O38 H38A 109.5 . . ?
Hf1 O38 H38B 109.2 . . ?
H38A O38 H38B 109.5 . . ?
Hf1 O39 Hf1 109.0(3) . 3_566 ?
Hf1 O39 H39 124.0 . . ?
Hf1 O39 H39 113.9 3_566 . ?
H40C O40 H40D 102.2 . . ?
C91 O41 C93 107.6(10) . . ?
C95 O42 C98 112(3) . . ?
O42 C95 H95A 110.8 . . ?
O42 C95 H95B 110.8 . . ?
O42 C95 C96 105(3) . . ?
H95A C95 H95B 108.9 . . ?
C96 C95 H95A 110.8 . . ?
C96 C95 H95B 110.8 . . ?
C95 C96 H96A 111.3 . . ?
C95 C96 H96B 111.3 . . ?
C95 C96 C97 102(2) . . ?
H96A C96 H96B 109.2 . . ?
C97 C96 H96A 111.3 . . ?
C97 C96 H96B 111.3 . . ?
C96 C97 H97A 111.6 . . ?
C96 C97 H97B 111.6 . . ?
H97A C97 H97B 109.4 . . ?
C98 C97 C96 100.6(18) . . ?
C98 C97 H97A 111.6 . . ?
C98 C97 H97B 111.6 . . ?
O42 C98 C97 109(2) . . ?
O42 C98 H98A 109.8 . . ?
O42 C98 H98B 109.8 . . ?
C97 C98 H98A 109.8 . . ?
C97 C98 H98B 109.8 . . ?
H98A C98 H98B 108.3 . . ?
C25 N1 C19 110.5(8) . . ?
C25 N1 C31 111.5(9) . . ?
C25 N1 C37 107.8(8) . . ?
C31 N1 C19 105.8(8) . . ?
C31 N1 C37 109.7(8) . . ?
C37 N1 C19 111.6(8) . . ?
C43 N2 C49 109.3(5) . . ?
C43 N2 C61 109.3(5) . . ?
C49 N2 C61 109.0(5) . . ?
C55 N2 C43 109.9(5) . . ?
C55 N2 C49 109.8(6) . . ?
C55 N2 C61 109.6(6) . . ?
N2 C43 H43A 106.7 . . ?
N2 C43 H43B 106.7 . . ?
H43A C43 H43B 106.6 . . ?
C44 C43 N2 122.5(16) . . ?
C44 C43 H43A 106.7 . . ?
C44 C43 H43B 106.7 . . ?
C43 C44 H44A 107.2 . . ?
C43 C44 H44B 107.2 . . ?
H44A C44 H44B 106.9 . . ?
C45 C44 C43 120(2) . . ?
C45 C44 H44A 107.2 . . ?
C45 C44 H44B 107.2 . . ?
C44 C45 H45A 107.6 . . ?
C44 C45 H45B 107.7 . . ?
H45A C45 H45B 107.1 . . ?
C46 C45 C44 118.7(19) . . ?
C46 C45 H45A 107.6 . . ?
C46 C45 H45B 107.6 . . ?
C45 C46 H46A 108.6 . . ?
C45 C46 H46B 108.6 . . ?
C45 C46 C47 114.5(17) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C46 C47 H47A 110.4 . . ?
C46 C47 H47B 110.4 . . ?
C46 C47 C48 106.7(19) . . ?
H47A C47 H47B 108.6 . . ?
C48 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C67 N3 C73 107.9(7) . . ?
C67 N3 C85 109.6(7) . . ?
C79 N3 C67 112.0(7) . . ?
C79 N3 C73 109.8(7) . . ?
C79 N3 C85 110.2(7) . . ?
C85 N3 C73 107.1(7) . . ?
N3 C67 H67A 101.1 . . ?
N3 C67 H67B 101.1 . . ?
H67A C67 H67B 104.5 . . ?
C68 C67 N3 143.3(16) . . ?
C68 C67 H67A 101.1 . . ?
C68 C67 H67B 101.1 . . ?
C67 C68 H68A 105.1 . . ?
C67 C68 H68B 105.1 . . ?
H68A C68 H68B 105.9 . . ?
C69 C68 C67 129(2) . . ?
C69 C68 H68A 105.1 . . ?
C69 C68 H68B 105.1 . . ?
C68 C69 H69A 106.7 . . ?
C68 C69 H69B 106.7 . . ?
H69A C69 H69B 106.6 . . ?
C70 C69 C68 123(2) . . ?
C70 C69 H69A 106.7 . . ?
C70 C69 H69B 106.7 . . ?
C69 C70 H70A 108.5 . . ?
C69 C70 H70B 108.5 . . ?
C69 C70 C71 115(2) . . ?
H70A C70 H70B 107.5 . . ?
C71 C70 H70A 108.5 . . ?
C71 C70 H70B 108.5 . . ?
C70 C71 H71A 110.0 . . ?
C70 C71 H71B 110.0 . . ?
C70 C71 C72 109(3) . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 H71A 110.0 . . ?
C72 C71 H71B 110.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si1 C1 H1 107.3 . . ?
C2 C1 Si1 113.3(7) . . ?
C2 C1 H1 107.3 . . ?
C2 C1 C6 110.2(10) . . ?
C6 C1 Si1 111.1(8) . . ?
C6 C1 H1 107.3 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.8(10) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.1(13) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.9(14) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 112.8(13) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 C1 111.5(13) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
Si3 C13 H13 106.8 . . ?
C14 C13 Si3 112.5(7) . . ?
C14 C13 H13 106.8 . . ?
C18 C13 Si3 113.3(9) . . ?
C18 C13 H13 106.8 . . ?
C18 C13 C14 110.3(11) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.2(12) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 115.3(14) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.7(13) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 C16 107.6(14) . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C13 C18 C17 111.9(14) . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N1 C19 H19A 108.6 . . ?
N1 C19 H19B 108.6 . . ?
N1 C19 C20 114.6(9) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 110.0(11) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.8(14) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 C21 115.4(17) . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 115(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 108.6 . . ?
N1 C25 H25B 108.6 . . ?
N1 C25 C26 114.6(9) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.0(11) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.0(12) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 108.1 . . ?
C27 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C29 C28 C27 116.7(14) . . ?
C29 C28 H28A 108.1 . . ?
C29 C28 H28B 108.1 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.4(16) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 107.9 . . ?
N1 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 N1 117.7(9) . . ?
C32 C31 H31A 107.9 . . ?
C32 C31 H31B 107.9 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
C31 C32 C33 106.9(10) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.1(15) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.4(16) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.1(17) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37A 108.0 . . ?
N1 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 N1 117.3(9) . . ?
C38 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C37 C38 H38C 109.6 . . ?
C37 C38 H38D 109.6 . . ?
C37 C38 C39 110.1(11) . . ?
H38C C38 H38D 108.2 . . ?
C39 C38 H38C 109.6 . . ?
C39 C38 H38D 109.6 . . ?
C38 C39 H39A 108.3 . . ?
C38 C39 H39B 108.3 . . ?
C38 C39 C40 115.8(12) . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C39 C40 C41 113.9(14) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 108.1 . . ?
C40 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C42 C41 C40 116.6(18) . . ?
C42 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O41 C91 H91A 110.3 . . ?
O41 C91 H91B 110.3 . . ?
O41 C91 C92 106.9(11) . . ?
H91A C91 H91B 108.6 . . ?
C92 C91 H91A 110.3 . . ?
C92 C91 H91B 110.3 . . ?
C91 C92 H92A 111.3 . . ?
C91 C92 H92B 111.3 . . ?
H92A C92 H92B 109.2 . . ?
C94 C92 C91 102.5(13) . . ?
C94 C92 H92A 111.3 . . ?
C94 C92 H92B 111.3 . . ?
O41 C93 H93A 109.9 . . ?
O41 C93 H93B 109.9 . . ?
O41 C93 C94 108.9(11) . . ?
H93A C93 H93B 108.3 . . ?
C94 C93 H93A 109.9 . . ?
C94 C93 H93B 109.9 . . ?
C92 C94 H94A 111.0 . . ?
C92 C94 H94B 111.0 . . ?
C93 C94 C92 103.7(13) . . ?
C93 C94 H94A 111.0 . . ?
C93 C94 H94B 111.0 . . ?
H94A C94 H94B 109.0 . . ?
Si2 C7 H7 101.8 . . ?
C8 C7 Si2 125(4) . . ?
C8 C7 H7 101.8 . . ?
C12 C7 Si2 113(3) . . ?
C12 C7 H7 101.8 . . ?
C12 C7 C8 110(2) . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 113(2) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 114(3) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112(2) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C10 C11 C12 115(2) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C7 C12 H12A 108.9 . . ?
C7 C12 H12B 108.9 . . ?
C11 C12 C7 113(2) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
Si2 C7' H7' 107.7 . . ?
C8' C7' Si2 113.0(12) . . ?
C8' C7' H7' 107.7 . . ?
C8' C7' C12' 108.5(15) . . ?
C12' C7' Si2 112.1(12) . . ?
C12' C7' H7' 107.7 . . ?
C7' C8' H8'A 109.4 . . ?
C7' C8' H8'B 109.4 . . ?
C7' C8' C9' 111.2(15) . . ?
H8'A C8' H8'B 108.0 . . ?
C9' C8' H8'A 109.4 . . ?
C9' C8' H8'B 109.4 . . ?
C8' C9' H9'A 108.4 . . ?
C8' C9' H9'B 108.4 . . ?
H9'A C9' H9'B 107.5 . . ?
C10' C9' C8' 115.4(17) . . ?
C10' C9' H9'A 108.4 . . ?
C10' C9' H9'B 108.4 . . ?
C9' C10' H10C 108.8 . . ?
C9' C10' H10D 108.8 . . ?
C9' C10' C11' 113.7(19) . . ?
H10C C10' H10D 107.7 . . ?
C11' C10' H10C 108.8 . . ?
C11' C10' H10D 108.8 . . ?
C10' C11' H11C 109.0 . . ?
C10' C11' H11D 109.0 . . ?
C10' C11' C12' 113.0(18) . . ?
H11C C11' H11D 107.8 . . ?
C12' C11' H11C 109.0 . . ?
C12' C11' H11D 109.0 . . ?
C7' C12' C11' 112.0(15) . . ?
C7' C12' H12C 109.2 . . ?
C7' C12' H12D 109.2 . . ?
C11' C12' H12C 109.2 . . ?
C11' C12' H12D 109.2 . . ?
H12C C12' H12D 107.9 . . ?
Si2 C7" H7" 107.8 . . ?
C8" C7" Si2 114.0(15) . . ?
C8" C7" H7" 107.8 . . ?
C8" C7" C12" 108.8(18) . . ?
C12" C7" Si2 110.4(15) . . ?
C12" C7" H7" 107.8 . . ?
C7" C8" H8"A 109.7 . . ?
C7" C8" H8"B 109.7 . . ?
C7" C8" C9" 110.0(16) . . ?
H8"A C8" H8"B 108.2 . . ?
C9" C8" H8"A 109.7 . . ?
C9" C8" H8"B 109.7 . . ?
C8" C9" H9"A 109.0 . . ?
C8" C9" H9"B 109.0 . . ?
H9"A C9" H9"B 107.8 . . ?
C10" C9" C8" 113(2) . . ?
C10" C9" H9"A 109.0 . . ?
C10" C9" H9"B 109.0 . . ?
C9" C10" H10E 109.1 . . ?
C9" C10" H10F 109.1 . . ?
H10E C10" H10F 107.9 . . ?
C11" C10" C9" 112(2) . . ?
C11" C10" H10E 109.1 . . ?
C11" C10" H10F 109.1 . . ?
C10" C11" H11E 108.5 . . ?
C10" C11" H11F 108.5 . . ?
C10" C11" C12" 115.0(19) . . ?
H11E C11" H11F 107.5 . . ?
C12" C11" H11E 108.5 . . ?
C12" C11" H11F 108.5 . . ?
C7" C12" H12E 109.5 . . ?
C7" C12" H12F 109.5 . . ?
C11" C12" C7" 110.9(16) . . ?
C11" C12" H12E 109.5 . . ?
C11" C12" H12F 109.5 . . ?
H12E C12" H12F 108.0 . . ?
N2 C49 H49A 106.3 . . ?
N2 C49 H49B 106.3 . . ?
H49A C49 H49B 106.4 . . ?
C50 C49 N2 124.1(17) . . ?
C50 C49 H49A 106.3 . . ?
C50 C49 H49B 106.3 . . ?
C49 C50 H50A 108.2 . . ?
C49 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?
C51 C50 C49 116(2) . . ?
C51 C50 H50A 108.2 . . ?
C51 C50 H50B 108.2 . . ?
C50 C51 H51A 108.3 . . ?
C50 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 C50 116(2) . . ?
C52 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C51 C52 C53 113(2) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
C52 C53 C54 109(2) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 C55 H55A 103.8 . . ?
N2 C55 H55B 103.8 . . ?
H55A C55 H55B 105.4 . . ?
C56 C55 N2 133.6(18) . . ?
C56 C55 H55A 103.8 . . ?
C56 C55 H55B 103.8 . . ?
C55 C56 H56A 108.1 . . ?
C55 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
C57 C56 C55 117.0(19) . . ?
C57 C56 H56A 108.1 . . ?
C57 C56 H56B 108.1 . . ?
C56 C57 H57A 107.2 . . ?
C56 C57 H57B 107.2 . . ?
H57A C57 H57B 106.9 . . ?
C58 C57 C56 120.4(18) . . ?
C58 C57 H57A 107.2 . . ?
C58 C57 H57B 107.2 . . ?
C57 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C57 C58 C59 114.6(19) . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C58 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
C58 C59 C60 109(2) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N2 C61 H61A 106.3 . . ?
N2 C61 H61B 106.3 . . ?
H61A C61 H61B 106.4 . . ?
C62 C61 N2 124.2(16) . . ?
C62 C61 H61A 106.3 . . ?
C62 C61 H61B 106.3 . . ?
C61 C62 H62A 107.8 . . ?
C61 C62 H62B 107.8 . . ?
H62A C62 H62B 107.1 . . ?
C63 C62 C61 118.1(18) . . ?
C63 C62 H62A 107.8 . . ?
C63 C62 H62B 107.8 . . ?
C62 C63 H63A 108.4 . . ?
C62 C63 H63B 108.4 . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 C62 115.6(16) . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C63 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
C63 C64 C65 113.7(16) . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C64 C65 H65A 109.8 . . ?
C64 C65 H65B 109.8 . . ?
C64 C65 C66 110(2) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N3 C73 H73A 105.6 . . ?
N3 C73 H73B 105.6 . . ?
H73A C73 H73B 106.1 . . ?
C74 C73 N3 126.9(14) . . ?
C74 C73 H73A 105.6 . . ?
C74 C73 H73B 105.6 . . ?
C73 C74 H74A 106.3 . . ?
C73 C74 H74B 106.3 . . ?
H74A C74 H74B 106.4 . . ?
C75 C74 C73 124(2) . . ?
C75 C74 H74A 106.3 . . ?
C75 C74 H74B 106.3 . . ?
C74 C75 H75A 108.3 . . ?
C74 C75 H75B 108.3 . . ?
H75A C75 H75B 107.4 . . ?
C76 C75 C74 116(2) . . ?
C76 C75 H75A 108.3 . . ?
C76 C75 H75B 108.3 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C77 C76 C75 110(2) . . ?
C77 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C76 C77 H77A 110.1 . . ?
C76 C77 H77B 110.1 . . ?
C76 C77 C78 108(3) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N3 C79 H79A 97.7 . . ?
N3 C79 H79B 97.7 . . ?
H79A C79 H79B 103.7 . . ?
C80 C79 N3 155(2) . . ?
C80 C79 H79A 97.7 . . ?
C80 C79 H79B 97.7 . . ?
C79 C80 H80A 105.4 . . ?
C79 C80 H80B 105.4 . . ?
C79 C80 C81 127(2) . . ?
H80A C80 H80B 106.0 . . ?
C81 C80 H80A 105.4 . . ?
C81 C80 H80B 105.4 . . ?
C80 C81 H81A 107.3 . . ?
C80 C81 H81B 107.3 . . ?
H81A C81 H81B 106.9 . . ?
C82 C81 C80 120(2) . . ?
C82 C81 H81A 107.3 . . ?
C82 C81 H81B 107.3 . . ?
C81 C82 H82A 110.3 . . ?
C81 C82 H82B 110.3 . . ?
H82A C82 H82B 108.5 . . ?
C83 C82 C81 107.3(17) . . ?
C83 C82 H82A 110.3 . . ?
C83 C82 H82B 110.3 . . ?
C82 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C82 C83 C84 110(2) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N3 C85 H85A 105.6 . . ?
N3 C85 H85B 105.6 . . ?
H85A C85 H85B 106.1 . . ?
C86 C85 N3 126.8(17) . . ?
C86 C85 H85A 105.6 . . ?
C86 C85 H85B 105.6 . . ?
C85 C86 H86A 106.3 . . ?
C85 C86 H86B 106.3 . . ?
H86A C86 H86B 106.4 . . ?
C87 C86 C85 124(3) . . ?
C87 C86 H86A 106.3 . . ?
C87 C86 H86B 106.3 . . ?
C86 C87 H87A 106.2 . . ?
C86 C87 H87B 106.2 . . ?
H87A C87 H87B 106.4 . . ?
C88 C87 C86 125(3) . . ?
C88 C87 H87A 106.2 . . ?
C88 C87 H87B 106.2 . . ?
C87 C88 H88A 109.1 . . ?
C87 C88 H88B 109.1 . . ?
C87 C88 C89 113(3) . . ?
H88A C88 H88B 107.8 . . ?
C89 C88 H88A 109.1 . . ?
C89 C88 H88B 109.1 . . ?
C88 C89 H89A 109.8 . . ?
C88 C89 H89B 109.8 . . ?
C88 C89 C90 109(3) . . ?
H89A C89 H89B 108.3 . . ?
C90 C89 H89A 109.8 . . ?
C90 C89 H89B 109.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H43C O43 H43D 109.4 . . ?
H43E O43' H43F 109.5 . . ?
H43G O43" H43H 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O38 H38A O40 0.96 1.76 2.705(10) 168.1 . yes
O39 H39 O41 0.85 2.01 2.827(10) 162.0 . yes
O40 H40C O30 0.86 2.12 2.908(9) 152.1 . yes
O40 H40D O14 0.85 2.04 2.890(9) 179.4 . yes

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
Si1 C1 C2 C3 -177.1(9) . . . . ?
Si1 C1 C6 C5 179.5(12) . . . . ?
Si2 C7 C8 C9 -120(5) . . . . ?
Si2 C7 C12 C11 179(4) . . . . ?
Si2 C7' C8' C9' 178.5(16) . . . . ?
Si2 C7' C12' C11' 178.6(17) . . . . ?
Si2 C7" C8" C9" -179(2) . . . . ?
Si2 C7" C12" C11" -180.0(17) . . . . ?
Si3 C13 C14 C15 179.0(11) . . . . ?
Si3 C13 C18 C17 174.5(12) . . . . ?
O2 W2 O15 W3 -127.4(8) . . . . ?
O4 W4 O22 W5 -126.6(7) . . . . ?
O7 W7 O16 W2 -131.5(8) . . . . ?
O8 W8 O23 W4 -129.0(9) . . . . ?
O9 W9 O33 W8 169.9(4) . . . . ?
O10 W2 O15 W3 47.2(13) . . . . ?
O11 W2 O15 W3 54.0(8) . . . . ?
O11 P1 O19 W3 -53.4(5) . . . . ?
O11 P1 O19 W4 177.8(4) . . . . ?
O11 P1 O26 W5 -178.4(3) . . . . ?
O11 P1 O26 W6 51.6(5) . . . . ?
O11 P1 O32 W7 58.3(5) . . . . ?
O11 P1 O32 W8 178.8(4) . . . . ?
O11 P1 O32 W9 -61.6(5) . . . . ?
O13 W9 O33 W8 -12.2(10) . . . . ?
O14 Si1 O17 W2 -22.1(7) . . . . ?
O14 Si1 C1 C2 62.6(9) . . . . ?
O14 Si1 C1 C6 -62.2(10) . . . . ?
O16 W2 O15 W3 -28.0(8) . . . . ?
O17 W2 O15 W3 132.7(8) . . . . ?
O17 Si1 O14 W1 17.3(6) . . . . ?
O17 Si1 C1 C2 178.1(8) . . . . ?
O17 Si1 C1 C6 53.4(10) . . . . ?
O18 W4 O22 W5 43.0(13) . . . . ?
O19 W4 O22 W5 54.3(7) . . . . ?
O19 P1 O11 W1 -178.5(4) . . . . ?
O19 P1 O11 W2 53.0(5) . . . . ?
O19 P1 O26 W5 -52.7(5) . . . . ?
O19 P1 O26 W6 177.3(4) . . . . ?
O19 P1 O32 W7 -61.1(5) . . . . ?
O19 P1 O32 W8 59.5(5) . . . . ?
O19 P1 O32 W9 179.0(4) . . . . ?
O20 W7 O16 W2 -28.6(8) . . . . ?
O21 Si2 O24 W4 -10.9(7) . . . . ?
O21 Si2 O36 Hf1 63.0(18) . . . . ?
O21 Si2 C7 C8 -165(4) . . . . ?
O21 Si2 C7 C12 57(4) . . . . ?
O21 Si2 C7' C8' -160.8(13) . . . . ?
O21 Si2 C7' C12' -37.8(18) . . . . ?
O21 Si2 C7" C8" -79(2) . . . . ?
O21 Si2 C7" C12" 44.1(18) . . . . ?
O23 W4 O22 W5 -27.3(7) . . . . ?
O24 W4 O22 W5 132.1(7) . . . . ?
O24 Si2 O21 W3 9.8(8) . . . . ?
O24 Si2 O36 Hf1 -56.3(18) . . . . ?
O24 Si2 C7 C8 -55(4) . . . . ?
O24 Si2 C7 C12 166(4) . . . . ?
O24 Si2 C7' C8' -44.8(16) . . . . ?
O24 Si2 C7' C12' 78.1(17) . . . . ?
O24 Si2 C7" C8" 38(2) . . . . ?
O24 Si2 C7" C12" 160.7(14) . . . . ?
O26 P1 O11 W1 -52.5(5) . . . . ?
O26 P1 O11 W2 179.0(3) . . . . ?
O26 P1 O19 W3 -179.8(4) . . . . ?
O26 P1 O19 W4 51.4(5) . . . . ?
O26 P1 O32 W7 179.1(4) . . . . ?
O26 P1 O32 W8 -60.4(5) . . . . ?
O26 P1 O32 W9 59.2(5) . . . . ?
O27 W8 O23 W4 -27.6(9) . . . . ?
O28 Si3 O30 W6 -22.2(6) . . . . ?
O28 Si3 O37 Hf1 -153(2) . . . . ?
O28 Si3 C13 C14 -154.7(9) . . . . ?
O28 Si3 C13 C18 -28.8(11) . . . . ?
O29 W9 O33 W8 -87.5(4) . . . . ?
O30 Si3 O28 W5 25.3(6) . . . . ?
O30 Si3 O37 Hf1 88(2) . . . . ?
O30 Si3 C13 C14 -37.5(10) . . . . ?
O30 Si3 C13 C18 88.4(11) . . . . ?
O31 W7 O16 W2 46.8(14) . . . . ?
O31 W8 O23 W4 130.2(9) . . . . ?
O32 W7 O16 W2 55.2(8) . . . . ?
O32 W8 O23 W4 57.5(9) . . . . ?
O32 W9 O33 W8 -2.5(3) . . . . ?
O32 P1 O11 W1 64.7(5) . . . . ?
O32 P1 O11 W2 -63.8(5) . . . . ?
O32 P1 O19 W3 63.6(5) . . . . ?
O32 P1 O19 W4 -65.2(5) . . . . ?
O32 P1 O26 W5 64.1(5) . . . . ?
O32 P1 O26 W6 -65.9(5) . . . . ?
O33 W8 O23 W4 46.1(14) . . . . ?
O34 W7 O16 W2 128.4(8) . . . . ?
O34 W9 O33 W8 69.5(4) . . . . ?
O35 Si1 O14 W1 -103.4(5) . . . . ?
O35 Si1 O17 W2 99.8(6) . . . . ?
O35 Si1 C1 C2 -60.6(9) . . . . ?
O35 Si1 C1 C6 174.6(9) . . . . ?
O36 Si2 O21 W3 -112.0(7) . . . . ?
O36 Si2 O24 W4 111.1(6) . . . . ?
O36 Si2 C7 C8 66(5) . . . . ?
O36 Si2 C7 C12 -72(4) . . . . ?
O36 Si2 C7' C8' 79.8(15) . . . . ?
O36 Si2 C7' C12' -157.3(15) . . . . ?
O36 Si2 C7" C8" 155.2(18) . . . . ?
O36 Si2 C7" C12" -82.0(17) . . . . ?
O37 Si3 O28 W5 -95.2(5) . . . . ?
O37 Si3 O30 W6 97.6(5) . . . . ?
O37 Si3 C13 C14 84.2(10) . . . . ?
O37 Si3 C13 C18 -149.9(10) . . . . ?
O41 C91 C92 C94 -29.8(16) . . . . ?
O41 C93 C94 C92 -22.6(16) . . . . ?
O42 C95 C96 C97 33(5) . . . . ?
C95 O42 C98 C97 16(5) . . . . ?
C95 C96 C97 C98 -23(4) . . . . ?
C96 C97 C98 O42 5(3) . . . . ?
C98 O42 C95 C96 -32(6) . . . . ?
N1 C19 C20 C21 -172.8(11) . . . . ?
N1 C25 C26 C27 169.8(11) . . . . ?
N1 C31 C32 C33 176.6(10) . . . . ?
N1 C37 C38 C39 -171.3(10) . . . . ?
N2 C43 C44 C45 -175(2) . . . . ?
N2 C49 C50 C51 168(3) . . . . ?
N2 C55 C56 C57 150(3) . . . . ?
N2 C61 C62 C63 171(3) . . . . ?
C43 N2 C49 C50 -16(3) . . . . ?
C43 N2 C55 C56 155(4) . . . . ?
C43 N2 C61 C62 54(4) . . . . ?
C43 C44 C45 C46 -78(4) . . . . ?
C44 C45 C46 C47 -59(4) . . . . ?
C45 C46 C47 C48 160(4) . . . . ?
N3 C67 C68 C69 145(3) . . . . ?
N3 C73 C74 C75 -151(3) . . . . ?
N3 C79 C80 C81 68(7) . . . . ?
N3 C85 C86 C87 -159(3) . . . . ?
C67 N3 C73 C74 -69(2) . . . . ?
C67 N3 C79 C80 -123(5) . . . . ?
C67 N3 C85 C86 160(3) . . . . ?
C67 C68 C69 C70 -83(4) . . . . ?
C68 C69 C70 C71 173(3) . . . . ?
C69 C70 C71 C72 -175(3) . . . . ?
C1 Si1 O14 W1 132.6(5) . . . . ?
C1 Si1 O17 W2 -136.9(6) . . . . ?
C1 C2 C3 C4 51.2(17) . . . . ?
C2 C1 C6 C5 53.0(17) . . . . ?
C2 C3 C4 C5 -51(2) . . . . ?
C3 C4 C5 C6 52(2) . . . . ?
C4 C5 C6 C1 -54(2) . . . . ?
C6 C1 C2 C3 -51.8(14) . . . . ?
C13 Si3 O28 W5 141.8(6) . . . . ?
C13 Si3 O30 W6 -139.5(5) . . . . ?
C13 Si3 O37 Hf1 -32(2) . . . . ?
C13 C14 C15 C16 -51(2) . . . . ?
C14 C13 C18 C17 -58.4(17) . . . . ?
C14 C15 C16 C17 54(2) . . . . ?
C15 C16 C17 C18 -56(2) . . . . ?
C16 C17 C18 C13 59(2) . . . . ?
C18 C13 C14 C15 51.4(16) . . . . ?
C19 N1 C25 C26 -58.5(12) . . . . ?
C19 N1 C31 C32 173.0(10) . . . . ?
C19 N1 C37 C38 57.8(13) . . . . ?
C19 C20 C21 C22 -174.4(13) . . . . ?
C20 C21 C22 C23 -179.0(17) . . . . ?
C21 C22 C23 C24 -173(2) . . . . ?
C25 N1 C19 C20 -53.9(13) . . . . ?
C25 N1 C31 C32 52.8(12) . . . . ?
C25 N1 C37 C38 179.3(11) . . . . ?
C25 C26 C27 C28 -179.5(12) . . . . ?
C26 C27 C28 C29 169.5(16) . . . . ?
C27 C28 C29 C30 -179.4(17) . . . . ?
C31 N1 C19 C20 -174.7(10) . . . . ?
C31 N1 C25 C26 58.9(12) . . . . ?
C31 N1 C37 C38 -59.1(13) . . . . ?
C31 C32 C33 C34 151.7(12) . . . . ?
C32 C33 C34 C35 -170.1(13) . . . . ?
C33 C34 C35 C36 173.2(16) . . . . ?
C37 N1 C19 C20 66.0(13) . . . . ?
C37 N1 C25 C26 179.3(9) . . . . ?
C37 N1 C31 C32 -66.5(12) . . . . ?
C37 C38 C39 C40 175.0(13) . . . . ?
C38 C39 C40 C41 63.6(18) . . . . ?
C39 C40 C41 C42 57(2) . . . . ?
C91 O41 C93 C94 4.0(16) . . . . ?
C91 C92 C94 C93 31.1(15) . . . . ?
C93 O41 C91 C92 16.4(15) . . . . ?
C7 Si2 O21 W3 113(2) . . . . ?
C7 Si2 O24 W4 -119(2) . . . . ?
C7 Si2 O36 Hf1 -171(3) . . . . ?
C7 C8 C9 C10 -61(6) . . . . ?
C8 C7 C12 C11 35(6) . . . . ?
C8 C9 C10 C11 40(7) . . . . ?
C9 C10 C11 C12 17(8) . . . . ?
C10 C11 C12 C7 -57(6) . . . . ?
C12 C7 C8 C9 19(6) . . . . ?
C7' Si2 O21 W3 130.1(9) . . . . ?
C7' Si2 O24 W4 -125.3(8) . . . . ?
C7' Si2 O36 Hf1 177.9(18) . . . . ?
C7' C8' C9' C10' -51(3) . . . . ?
C8' C7' C12' C11' -56(3) . . . . ?
C8' C9' C10' C11' 48(4) . . . . ?
C9' C10' C11' C12' -49(3) . . . . ?
C10' C11' C12' C7' 54(3) . . . . ?
C12' C7' C8' C9' 54(2) . . . . ?
C7" Si2 O21 W3 124.0(9) . . . . ?
C7" Si2 O24 W4 -134.3(11) . . . . ?
C7" Si2 O36 Hf1 -167.9(18) . . . . ?
C7" C8" C9" C10" -57(4) . . . . ?
C8" C7" C12" C11" -54(2) . . . . ?
C8" C9" C10" C11" 53(4) . . . . ?
C9" C10" C11" C12" -51(4) . . . . ?
C10" C11" C12" C7" 52(3) . . . . ?
C12" C7" C8" C9" 57(3) . . . . ?
C49 N2 C43 C44 -72(3) . . . . ?
C49 N2 C55 C56 35(4) . . . . ?
C49 N2 C61 C62 173(4) . . . . ?
C49 C50 C51 C52 148(3) . . . . ?
C50 C51 C52 C53 74(7) . . . . ?
C51 C52 C53 C54 163(7) . . . . ?
C55 N2 C43 C44 168(3) . . . . ?
C55 N2 C49 C50 104(3) . . . . ?
C55 N2 C61 C62 -67(4) . . . . ?
C55 C56 C57 C58 146(4) . . . . ?
C56 C57 C58 C59 -180(3) . . . . ?
C57 C58 C59 C60 -167(3) . . . . ?
C61 N2 C43 C44 47(3) . . . . ?
C61 N2 C49 C50 -136(3) . . . . ?
C61 N2 C55 C56 -85(4) . . . . ?
C61 C62 C63 C64 135(4) . . . . ?
C62 C63 C64 C65 114(4) . . . . ?
C63 C64 C65 C66 136(4) . . . . ?
C73 N3 C67 C68 103(4) . . . . ?
C73 N3 C79 C80 117(5) . . . . ?
C73 N3 C85 C86 -83(3) . . . . ?
C73 C74 C75 C76 176(2) . . . . ?
C74 C75 C76 C77 -142(4) . . . . ?
C75 C76 C77 C78 -155(4) . . . . ?
C79 N3 C67 C68 -18(4) . . . . ?
C79 N3 C73 C74 53(2) . . . . ?
C79 N3 C85 C86 37(3) . . . . ?
C79 C80 C81 C82 -4(7) . . . . ?
C80 C81 C82 C83 112(4) . . . . ?
C81 C82 C83 C84 84(3) . . . . ?
C85 N3 C67 C68 -141(4) . . . . ?
C85 N3 C73 C74 173(2) . . . . ?
C85 N3 C79 C80 -1(5) . . . . ?
C85 C86 C87 C88 66(6) . . . . ?
C86 C87 C88 C89 86(6) . . . . ?
C87 C88 C89 C90 165(4) . . . . ?

_olex2_submission_original_sample_id matta03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.206
_oxdiff_exptl_absorpt_empirical_full_min 0.594
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jonon28
_database_code_depnum_ccdc_archive 'CCDC 2058487'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_vrf_PLAT602_jonon28             
;
PROBLEM: _A Solvent Accessible VOID(S) in Structure! 
RESPONSE: There are four major voids per unit cell each containing
111 electrons in 328 \%A^3^, for a total of 444 electrons in 1312
\%A^3^ per unit cell. Because the voids are likely composed of
alternate positions of disorder of the cations (see responses to
alerts below), which are potentially disordered with
cocrystallized solvent, they were not given atomic assignments
nor were they treated with SQUEEZE (Spek, 2015). The void space
accounts for 4.8 % of the cell volume and 3.1 % of the electron
density.
;

_vrf_PLAT241_jonon28             
;
PROBLEM: _B High   'MainMol' Ueq as Compared to Neighbors of  C92 
         _B High   'MainMol' Ueq as Compared to Neighbors of C145 
         _B High   'MainMol' Ueq as Compared to Neighbors of C159 
         _B High   'MainMol' Ueq as Compared to Neighbors of C161 
         _B High   'MainMol' Ueq as Compared to Neighbors of C176 
         _B High   'MainMol' Ueq as Compared to Neighbors of C182 
         _B High   'MainMol' Ueq as Compared to Neighbors of C185 
         _B High   'MainMol' Ueq as Compared to Neighbors of C208 
RESPONSE: All tetrahexylammonium cations are disordered to some
degree. The ones containing N1, N3, N4, N5, and N6 appear to be
disordered with one another in three dimensions. After multiple
failed attempts to produce reasonable disorder models, the atoms
of the cations were each placed in the major positions from the
difference Fourier map and their positional and anisotropic
displacement parameters were heavily restrained (see response to
alert PLAT860 below). The alerts related to large variations of
Ueq are a direct result of the single position model of the
cations as an approximation for the true disordered scenario.
;

_vrf_PLAT242_jonon28             
;
PROBLEM: _B Low    'MainMol' Ueq as Compared to Neighbors of  C83 
         _B Low    'MainMol' Ueq as Compared to Neighbors of  C93 
         _B Low    'MainMol' Ueq as Compared to Neighbors of  C95 
         _B Low    'MainMol' Ueq as Compared to Neighbors of C101 
         _B Low    'MainMol' Ueq as Compared to Neighbors of C130 
         _B Low    'MainMol' Ueq as Compared to Neighbors of   N4 
         _B Low    'MainMol' Ueq as Compared to Neighbors of C149 
         _B Low    'MainMol' Ueq as Compared to Neighbors of   N5 
         _B Low    'MainMol' Ueq as Compared to Neighbors of C191 
         _B Low    'MainMol' Ueq as Compared to Neighbors of C203 
         _B Low    'MainMol' Ueq as Compared to Neighbors of C207 
         _B Low    'MainMol' Ueq as Compared to Neighbors of C209 
         _B Low    'MainMol' Ueq as Compared to Neighbors of C214 
RESPONSE: All tetrahexylammonium cations are disordered to some
degree. The ones containing N1, N3, N4, N5, and N6 appear to be
disordered with one another in three dimensions. After multiple
failed attempts to produce reasonable disorder models, the atoms
of the cations were each placed in the major positions from the
difference Fourier map and their positional and anisotropic
displacement parameters were heavily restrained (see response to
alert PLAT860 below). The alerts related to large variations of
Ueq are a direct result of the single position model of the
cations as an approximation for the true disordered scenario.
;

_vrf_PLAT260_jonon28             
;
PROBLEM: _B Large Average Ueq of Residue Including N4 .. 0.370 
RESPONSE: All tetrahexylammonium cations are disordered to some
degree. The ones containing N1, N3, N4, N5, and N6 appear to be
disordered with one another in three dimensions. After multiple
failed attempts to produce reasonable disorder models, the atoms
of the cations were each placed in the major positions from the
difference Fourier map and their positional and anisotropic
displacement parameters were heavily restrained (see response to
alert PLAT860 below). The alerts related to large variations of
Ueq are a direct result of the single position model of the
cations as an approximation for the true disordered scenario.
;

_vrf_PLAT342_jonon28             
;
PROBLEM: _B Low Bond Precision on  C-C Bonds ............... 0.02463 Ang. 
RESPONSE: The C-C bond precision is low due to the multiple W atoms
in the clusters, but even more so due to the severe disorder in the
cations and the organic ligands in one cluster trianion.
;

_vrf_PLAT369_jonon28             
;
PROBLEM: _B Long   C(sp2)-C(sp2) Bond  C18 - C19 .. 1.58 Ang. 
RESPONSE: A disorder model was not applied to this biphenyl
group.
;

_vrf_PLAT936_jonon28             
;
PROBLEM: _B The Embedded .res File Includes a DAMP Command .. 100.0 
RESPONSE: The refinement with the current disorder model was
unable to approach convergence without the DAMP instruction.
;

_vrf_PLAT007_jonon28             
;
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 12 
RESPONSE: The O-H hydrogen atoms were unable to be found from
the difference Fourier map. Additionally, the hydrogen bonding
scenario is likely bi-directionally disordered (i.e., clockwise
or counter-clockwise). As such, the O-H hydrogen atoms were placed
in two positions on each oxygen atom and given occupancies of 0.5.
;

_vrf_PLAT301_jonon28             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 21% 
RESPONSE: Part or all of two of the six biphenyl groups were
modeled as disordered over two positions each: C43-C48,
0.64(3):0.36(3) and C61-C72, 0.71(2):0.29(2).
;

_vrf_PLAT860_jonon28             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 2656 
RESPONSE: Analogous bond lengths and angles for the disordered
biphenyl groups were restrained to be similar. Anisotropic
displacement parameters for proximal or opposite atoms were
restrained to be similar and/or constrained to be equivalent,
and additionally restrained toward the expected thermal motion
relative to bond direction. Phenyl rings were restrained toward
planarity. Analogous bond lengths and angles among the
tetrahexylammonium cations were restrained to be similar
and restrained toward ideal values. Anisotropic displacement
parameters for proximal atoms were restrained to be similar
and restrained toward the expected thermal motion relative to
bond direction. For the majority of the atoms in the cations,
their anisotropic displacement parameters were restrained
toward an isotropic model. Additionally an anti-bumping restraint
was applied to keep the atoms at distances beyond the sums of
their individual van der Waals radii (except in the cases of
hydrogen bonding).
;

_vrf_PLAT870_jonon28             
;
PROBLEM: _G ALERTS Related to Twinning Effects Suppressed! 
RESPONSE: The crystal was an inversion twin whose component
mass ratio refined to 0.97(1):0.03(1).
;

_audit_creation_date             2021-01-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C36 H30 O37 P Si3 W9), 3(C24 H52 N)'
_chemical_formula_sum            'C108 H186 N3 O37 P Si3 W9'
_chemical_formula_weight         3888.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   30.2815(2)
_cell_length_b                   31.4764(2)
_cell_length_c                   28.51028(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27174.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    151374
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2600
_cell_measurement_theta_min      2.5250
_shelx_estimated_absorpt_T_max   0.326
_shelx_estimated_absorpt_T_min   0.229
_exptl_absorpt_coefficient_mu    14.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14992
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            504469
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         89.915
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  12.00   0.50    1.73    --  -49.75  32.00  67.00   70
  2  ω     -5.00  23.00   0.50    1.73    --  -49.75  19.00  90.00   56
  3  ω    -30.00  13.00   0.50    1.73    --  -49.75  57.00 -60.00   86
  4  ω     -4.00  24.00   0.50    1.73    --  -49.75  19.00 -90.00   56
  5  ω     -4.00  23.00   0.50    1.73    --  -49.75  19.00-150.00   54
  6  ω     -5.00  21.00   0.50    1.73    --  -49.75  19.00-180.00   52
  7  ω    -44.00 -19.00   0.50    6.93    --  -84.25  45.00-120.00   50
  8  ω    -38.00 -13.00   0.50    6.93    --  -84.25  45.00 -60.00   50
  9  ω    -62.00 -34.00   0.50    1.73    --  -49.75  57.00 -60.00   56
 10  ω    -80.00 -45.00   0.50    1.73    --  -49.75 125.00 -60.00   70
 11  ω     61.00 118.00   0.50    1.73    --   49.75  32.00  67.00  114
 12  ω    117.00 178.00   0.50    6.93    --  105.75  32.00  67.00  122
 13  ω    128.00 155.00   0.50    6.93    --  105.75  77.00  90.00   54
 14  ω     98.00 178.00   0.50    6.93    --  105.75  30.00   0.00  160
 15  ω    126.00 172.00   0.50    6.93    --  105.75  15.00 -60.00   92
 16  ω    135.00 178.00   0.50    6.93    --  105.75  77.00-150.00   86
 17  ω    116.00 178.00   0.50    6.93    --  105.75  30.00-180.00  124
 18  ω    117.00 162.00   0.50    6.93    --  105.75 125.00-180.00   90
 19  ω     96.00 160.00   0.50    6.93    --  105.75 125.00-150.00  128
 20  ω     87.00 177.00   0.50    6.93    --  105.75  77.00 -90.00  180
 21  ω     98.00 164.00   0.50    6.93    --  105.75  30.00  30.00  132
 22  ω    107.00 174.00   0.50    6.93    --  105.75  15.00 150.00  134
 23  ω    103.00 162.00   0.50    6.93    --  105.75 125.00   0.00  118
 24  ω     85.00 116.00   0.50    6.93    --  105.75  77.00-150.00   62
 25  ω     35.00  75.00   0.50    6.93    --  105.75 -61.00 -30.00   80
 26  ω     78.00 104.00   0.50    6.93    --  105.75 -94.00 -90.00   52
 27  ω     66.00  92.00   0.50    6.93    --  105.75-125.00-180.00   52
 28  ω     62.00 105.00   0.50    6.93    --  105.75 -94.00-180.00   86
 29  ω     44.00  69.00   0.50    6.93    --  105.75-125.00 -60.00   50
 30  ω     39.00  64.00   0.50    6.93    --  105.75-125.00 -30.00   50
 31  ω     46.00  72.00   0.50    6.93    --  105.75-125.00 -90.00   52
 32  ω     39.00 105.00   0.50    6.93    --  105.75 -94.00-150.00  132
 33  ω     36.00  70.00   0.50    6.93    --  105.75 -94.00 -90.00   68
 34  ω     39.00  87.00   0.50    6.93    --  105.75-125.00-150.00   96
 35  ω     34.00  63.00   0.50    6.93    --  105.75-125.00-120.00   58
 36  ω     37.00 106.00   0.50    6.93    --  105.75 -94.00 -60.00  138
 37  ω     36.00  97.00   0.50    6.93    --  105.75 -94.00   0.00  122
 38  ω     68.00 106.00   0.50    6.93    --  105.75 -94.00  90.00   76
 39  ω     75.00 106.00   0.50    6.93    --  105.75 -94.00 120.00   62
 40  ω     40.00 104.00   0.50    6.93    --  105.75 -94.00 150.00  128
 41  ω     48.00  74.00   0.50    6.93    --  105.75 -61.00 150.00   52
 42  ω     48.00  73.00   0.50    6.93    --  105.75 -61.00 120.00   50
 43  ω     35.00 105.00   0.50    6.93    --  105.75 -94.00  60.00  140
 44  ω     36.00 106.00   0.50    6.93    --  105.75 -94.00 -30.00  140
 45  ω     47.00  75.00   0.50    6.93    --  105.75 -61.00-120.00   56
 46  ω     34.00 105.00   0.50    6.93    --  105.75 -94.00-120.00  142
 47  ω     38.00  68.00   0.50    6.93    --  105.75 -61.00   0.00   60
 48  ω     34.00  59.00   0.50    6.93    --  105.75 -61.00  30.00   50
 49  ω     -1.00  24.00   0.50    1.73    --   49.75 -32.00 -91.00   50
 50  ω    -19.00   8.00   0.50    1.73    --   49.75 -19.00-120.00   54
 51  ω     21.00  81.00   0.50    1.73    --   49.75 -99.00-150.00  120
 52  ω     86.00 126.00   0.50    6.93    --  105.75  77.00  90.00   80
 53  ω     43.00  83.00   0.50    6.93    --  105.75-125.00 150.00   80
 54  ω    -81.00 -41.00   0.50    1.73    --  -49.75 -32.00 -91.00   80
 55  ω   -106.00 -74.00   0.50    1.73    --  -49.75-125.00-150.00   64
 56  ω   -115.00 -63.00   0.50    6.93    --  -84.25 -77.00-150.00  104
 57  ω   -120.00 -86.00   0.50    1.73    --  -49.75 -32.00 -91.00   68
 58  ω   -140.00-115.00   0.50    6.93    --  -84.25 -32.00 -91.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0212499000
_diffrn_orient_matrix_UB_12      0.0244850000
_diffrn_orient_matrix_UB_13      -0.0409312000
_diffrn_orient_matrix_UB_21      -0.0043660000
_diffrn_orient_matrix_UB_22      -0.0396240000
_diffrn_orient_matrix_UB_23      -0.0314140000
_diffrn_orient_matrix_UB_31      -0.0460361000
_diffrn_orient_matrix_UB_32      0.0150582000
_diffrn_orient_matrix_UB_33      -0.0159451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                51756
_reflns_number_total             57366
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3009
_refine_ls_number_reflns         57366
_refine_ls_number_restraints     2656
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+147.5323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          
;
The crystal was an inversion twin whose component mass ratio
refined to 0.97(1):0.03(1).

The refinement with the current disorder model was unable
to approach convergence without a "DAMP 100" instruction.

The O-H hydrogen atoms were unable to be found from the
difference Fourier map. Additionally, the hydrogen bonding
scenario is likely bi-directionally disordered (i.e., clockwise
or counter-clockwise). As such, the O-H hydrogen atoms were placed
in two positions on each oxygen atom and given occupancies of 0.5.

Part or all of two of the six biphenyl groups were
modeled as disordered over two positions each: C43-C48,
0.64(3):0.36(3) and C61-C72, 0.71(2):0.29(2).
All tetrahexylammonium cations are disordered to some degree.
The ones containing N1, N3, N4, N5, and N6 appear to be
disordered with one another in three dimensions. After multiple
failed attempts to produce reasonable disorder models, the atoms
of the cations were each placed in the major positions from the
difference Fourier map and their positional and anisotropic
displacement parameters were heavily restrained.

Analogous bond lengths and angles for the disordered
biphenyl groups were restrained to be similar. Anisotropic
displacement parameters for proximal or opposite atoms were
restrained to be similar and/or constrained to be equivalent,
and additionally restrained toward the expected thermal motion
relative to bond direction. Phenyl rings were restrained toward
planarity. Analogous bond lengths and angles among the
tetrahexylammonium cations were restrained to be similar
and restrained toward ideal values. Anisotropic displacement
parameters for proximal atoms were restrained to be similar
and restrained toward the expected thermal motion relative to
bond direction. For the majority of the atoms in the cations,
their anisotropic displacement parameters were restrained
toward an isotropic model. Additionally an anti-bumping restraint
was applied to keep the atoms at distances beyond the sums of
their individual van der Waals radii (except in the cases of
hydrogen bonding).
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.972(12)
 0.028(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 C73-C74 = C74-C75 = C75-C76 = C76-C77 = C77-C78 = C79-C80 = C80-C81 = C81-C82
 = C82-C83 = C83-C84 = C85-C86 = C86-C87 = C87-C88 = C88-C89 = C89-C90 = C91-
 C92 = C92-C93 = C93-C94 = C94-C95 = C95-C96
 1.52 with sigma of 0.03
 C97-C98 = C98-C99 = C99-C100 = C100-C101 = C101-C102 = C103-C104 = C104-C105 =
  C105-C106 = C106-C107 = C107-C108 = C109-C110 = C110-C111 = C111-C112 = C112-
 C113 = C113-C114 = C115-C116 = C116-C117 = C117-C118 = C118-C119 = C119-C120
 1.52 with sigma of 0.03
 C121-C122 = C122-C123 = C123-C124 = C124-C125 = C125-C126 = C127-C128 = C128-
 C129 = C129-C130 = C130-C131 = C131-C132 = C133-C134 = C134-C135 = C135-C136 =
 C136-C137 = C137-C138 = C139-C140 = C140-C141 = C141-C142 = C142-C143 = C143-
 C144
 1.52 with sigma of 0.03
 C145-C146 = C146-C147 = C147-C148 = C148-C149 = C149-C150 = C151-C152 = C152-
 C153 = C153-C154 = C154-C155 = C155-C156 = C157-C158 = C158-C159 = C159-C160 =
 C160-C161 = C161-C162 = C163-C164 = C164-C165 = C165-C166 = C166-C167 = C167-
 C168
 1.52 with sigma of 0.03
 C169-C170 = C170-C171 = C171-C172 = C172-C173 = C173-C174 = C175-C176 = C176-
 C177 = C177-C178 = C178-C179 = C179-C180 = C181-C182 = C182-C183 = C183-C184 =
 C184-C185 = C185-C186 = C187-C188 = C188-C189 = C189-C190 = C190-C191 = C191-
 C192
 1.52 with sigma of 0.03
 C193-C194 = C194-C195 = C195-C196 = C196-C197 = C197-C198 = C199-C200 = C200-
 C201 = C201-C202 = C202-C203 = C203-C204 = C205-C206 = C206-C207 = C207-C208 =
 C208-C209 = C209-C210 = C211-C212 = C212-C213 = C213-C214 = C214-C215 = C215-
 C216
 1.52 with sigma of 0.03
 C42-C43 \\sim C42-C43'
 with sigma of 0.01
 C66-C67 \\sim C66'-C67'
 with sigma of 0.01
 C73-C79 \\sim C73-C85 \\sim C73-C91 \\sim C79-C85 \\sim C79-C91 \\sim C85-C91
 with sigma of 0.06
 C97-C103 \\sim C97-C109 \\sim C97-C115 \\sim C103-C109 \\sim C103-C115 \\sim
C109-C115
 with sigma of 0.06
 C121-C127 \\sim C121-C133 \\sim C121-C139 \\sim C127-C133 \\sim C127-C139
\\sim C133-C139
 with sigma of 0.06
 C145-C151 \\sim C145-C157 \\sim C145-C163 \\sim C151-C157 \\sim C151-C163
\\sim C157-C163
 with sigma of 0.06
 C169-C175 \\sim C169-C181 \\sim C169-C187 \\sim C175-C181 \\sim C175-C187
\\sim C181-C187
 with sigma of 0.06
 C193-C199 \\sim C193-C205 \\sim C193-C211 \\sim C199-C205 \\sim C199-C211
\\sim C205-C211
 with sigma of 0.06
4. Restrained planarity
 C43, C45, C47, C44, C46, C48
 with sigma of 0.02
 C43', C45', C47', C44', C46', C48'
 with sigma of 0.02
 C61, C63, C65, C62, C64, C66
 with sigma of 0.02
 C61', C63', C65', C62', C64', C66'
 with sigma of 0.02
 C67, C69, C71, C68, C70, C72
 with sigma of 0.02
 C67', C69', C71', C68', C70', C72'
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
C72 \\sim C72': within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C102) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C144) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(N1) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(C175) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq,
Uanis(C178) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C181) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C185) \\sim Ueq, Uanis(C186) \\sim Ueq,
Uanis(C187) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C189) \\sim Ueq,
Uanis(C190) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C193) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq,
Uanis(C196) \\sim Ueq, Uanis(C197) \\sim Ueq, Uanis(C198) \\sim Ueq,
Uanis(C199) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C201) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq: with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C43) = Uanis(C43') = Uanis(C46) = Uanis(C46')
Uanis(C44) = Uanis(C44') = Uanis(C47) = Uanis(C47')
Uanis(C45) = Uanis(C45') = Uanis(C48) = Uanis(C48')
6. Rigid body (RIGU) restrains
 C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61', C62', C63', C64', C65', C66', C67', C68', C69', C70', C71', C72'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C73, C74, C75, C76, C77, C78, C79, C80, C81, C82, C83, C84, C85, C86, C87,
  C88, C89, C90, C91, C92, C93, C94, C95, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C97, C98, C99, C100, C101, C102, C103, C104, C105, C106, C107, C108, C109,
  C110, C111, C112, C113, C114, C115, C116, C117, C118, C119, C120
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C121, C122, C123, C124, C125, C126, C127, C128, C129, C130, C131, C132,
 C133, C134, C135, C136, C137, C138, C139, C140, C141, C142, C143, C144
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C145, C146, C147, C148, C149, C150, C151, C152, C153, C154, C155, C156,
 C157, C158, C159, C160, C161, C162, C163, C164, C165, C166, C167, C168
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C169, C170, C171, C172, C173, C174, C175, C176, C177, C178, C179, C180,
 C181, C182, C183, C184, C185, C186, C187, C188, C189, C190, C191, C192
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, C193, C194, C195, C196, C197, C198, C199, C200, C201, C202, C203, C204,
 C205, C206, C207, C208, C209, C210, C211, C212, C213, C214, C215, C216
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C43, C48, C47, C46, C45, C44} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C43, C44, C45, C46, C47, C48}
{C43, C44, C45, C46, C47, C48} sigma for 1-2: 0.02, 1-3: 0.04
{C43', C48', C47', C46', C45', C44'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C43', C44', C45', C46', C47', C48'}
{C61, C66, C65, C64, C63, C62} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C61, C62, C63, C64, C65, C66}
{C67, C72, C71, C70, C69, C68} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C67, C68, C69, C70, C71, C72}
{C61, C62, C63, C64, C65, C66} sigma for 1-2: 0.02, 1-3: 0.04
{C61', C66', C65', C64', C63', C62'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C61', C62', C63', C64', C65', C66'}
{C67, C68, C69, C70, C71, C72} sigma for 1-2: 0.02, 1-3: 0.04
{C67', C72', C71', C70', C69', C68'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C67', C68', C69', C70', C71', C72'}
{N1, C79, C80, C81, C82, C83, C84} sigma for 1-2: 0.005, 1-3: 0.01
{N1, C85, C86, C87, C88, C89, C90} sigma for 1-2: 0.005, 1-3: 0.01
{N1, C91, C92, C93, C94, C95, C96} sigma for 1-2: 0.005, 1-3: 0.01
as in
{N1, C73, C74, C75, C76, C77, C78}
{N2, C103, C104, C105, C106, C107, C108} sigma for 1-2: 0.005, 1-3: 0.01
{N2, C109, C110, C111, C112, C113, C114} sigma for 1-2: 0.005, 1-3: 0.01
{N2, C115, C116, C117, C118, C119, C120} sigma for 1-2: 0.005, 1-3: 0.01
as in
{N2, C97, C98, C99, C100, C101, C102}
{N3, C127, C128, C129, C130, C131, C132} sigma for 1-2: 0.005, 1-3: 0.01
{N3, C133, C134, C135, C136, C137, C138} sigma for 1-2: 0.005, 1-3: 0.01
{N3, C139, C140, C141, C142, C143, C144} sigma for 1-2: 0.005, 1-3: 0.01
as in
{N3, C121, C122, C123, C124, C125, C126}
{N4, C151, C152, C153, C154, C155, C156} sigma for 1-2: 0.005, 1-3: 0.01
{N4, C157, C158, C159, C160, C161, C162} sigma for 1-2: 0.005, 1-3: 0.01
{N4, C163, C164, C165, C166, C167, C168} sigma for 1-2: 0.002, 1-3: 0.004
as in
{N4, C145, C146, C147, C148, C149, C150}
{N5, C175, C176, C177, C178, C179, C180} sigma for 1-2: 0.005, 1-3: 0.01
{N5, C181, C182, C183, C184, C185, C186} sigma for 1-2: 0.005, 1-3: 0.01
{N5, C187, C188, C189, C190, C191, C192} sigma for 1-2: 0.005, 1-3: 0.01
as in
{N5, C169, C170, C171, C172, C173, C174}
{N6, C199, C200, C201, C202, C203, C204} sigma for 1-2: 0.005, 1-3: 0.01
{N6, C205, C206, C207, C208, C209, C210} sigma for 1-2: 0.005, 1-3: 0.01
{N6, C211, C212, C213, C214, C215, C216} sigma for 1-2: 0.005, 1-3: 0.01
as in
{N6, C193, C194, C195, C196, C197, C198}
8. Others
 Sof(C43')=Sof(C44')=Sof(H44')=Sof(C45')=Sof(H45')=Sof(C46')=Sof(H46')=
 Sof(C47')=Sof(H47')=Sof(C48')=Sof(H48')=1-FVAR(1)
 Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(C48)=Sof(H48)=FVAR(1)
 Sof(C61')=Sof(C62')=Sof(H62')=Sof(C63')=Sof(H63')=Sof(C64')=Sof(H64')=
 Sof(C65')=Sof(H65')=Sof(C66')=Sof(C67')=Sof(C68')=Sof(H68')=Sof(C69')=
 Sof(H69')=Sof(C70')=Sof(H70')=Sof(C71')=Sof(H71')=Sof(C72')=Sof(H72')=1-FVAR(2)
 Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(C67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=
 Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72B)=FVAR(2)
 Fixed Sof: H35(0.5) H35A(0.5) H36(0.5) H36A(0.5) H37(0.5) H37A(0.5) H72(0.5)
 H72A(0.5) H73(0.5) H73A(0.5) H74(0.5) H74A(0.5)
 Fixed U11: C49(0.07914)
9.a Riding coordinates:
 O35(H35,H35A), O36(H36,H36A), O37(H37,H37A), O72(H72,H72A), O73(H73,H73A),
 O74(H74,H74A)
9.b Secondary CH2 refined with riding coordinates:
 C73(H73B,H73C), C74(H74B,H74C), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
 C83(H83A,H83B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
  C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,
 H94B), C95(H95A,H95B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B),
 C100(H10A,H10B), C101(H10C,H10D), C103(H10H,H10I), C104(H10J,H10K), C105(H10L,
 H10M), C106(H10N,H10O), C107(H10P,H10Q), C109(H10U,H10V), C110(H11A,H11B),
 C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C115(H11L,H11M), C116(H11N,
 H11O), C117(H11P,H11Q), C118(H11R,H11S), C119(H11T,H11U), C121(H12D,H12E),
 C122(H12F,H12G), C123(H12H,H12I), C124(H12J,H12K), C125(H12L,H12M), C127(H12Q,
 H12R), C128(H12S,H12T), C129(H12U,H12V), C130(H13A,H13B), C131(H13C,H13D),
 C133(H13H,H13I), C134(H13J,H13K), C135(H13L,H13M), C136(H13N,H13O), C137(H13P,
 H13Q), C139(H13U,H13V), C140(H14A,H14B), C141(H14C,H14D), C142(H14E,H14F),
 C143(H14G,H14H), C145(H14L,H14M), C146(H14N,H14O), C147(H14P,H14Q), C148(H14R,
 H14S), C149(H14T,H14U), C151(H15D,H15E), C152(H15F,H15G), C153(H15H,H15I),
 C154(H15J,H15K), C155(H15L,H15M), C157(H15Q,H15R), C158(H15S,H15T), C159(H15U,
 H15V), C160(H16A,H16B), C161(H16C,H16D), C163(H16H,H16I), C164(H16J,H16K),
 C165(H16L,H16M), C166(H16N,H16O), C167(H16P,H16Q), C169(H16U,H16V), C170(H17A,
 H17B), C171(H17C,H17D), C172(H17E,H17F), C173(H17G,H17H), C175(H17L,H17M),
 C176(H17N,H17O), C177(H17P,H17Q), C178(H17R,H17S), C179(H17T,H17U), C181(H18D,
 H18E), C182(H18F,H18G), C183(H18H,H18I), C184(H18J,H18K), C185(H18L,H18M),
 C187(H18Q,H18R), C188(H18S,H18T), C189(H18U,H18V), C190(H19A,H19B), C191(H19C,
 H19D), C193(H19H,H19I), C194(H19J,H19K), C195(H19L,H19M), C196(H19N,H19O),
 C197(H19P,H19Q), C199(H19U,H19V), C200(H20A,H20B), C201(H20C,H20D), C202(H20E,
 H20F), C203(H20G,H20H), C205(H20L,H20M), C206(H20N,H20O), C207(H20P,H20Q),
 C208(H20R,H20S), C209(H20T,H20U), C211(H21D,H21E), C212(H21F,H21G), C213(H21H,
 H21I), C214(H21J,H21K), C215(H21L,H21M)
9.c Me refined with riding coordinates:
 C78(H78A,H78B,H78C), C84(H84A,H84B,H84C), C90(H90A,H90B,H90C), C96(H96A,H96B,
 H96C), C102(H10E,H10F,H10G), C108(H10R,H10S,H10T), C114(H11I,H11J,H11K),
 C120(H12A,H12B,H12C), C126(H12N,H12O,H12P), C132(H13E,H13F,H13G), C138(H13R,
 H13S,H13T), C144(H14I,H14J,H14K), C150(H15A,H15B,H15C), C156(H15N,H15O,H15P),
 C162(H16E,H16F,H16G), C168(H16R,H16S,H16T), C174(H17I,H17J,H17K), C180(H18A,
 H18B,H18C), C186(H18N,H18O,H18P), C192(H19E,H19F,H19G), C198(H19R,H19S,H19T),
 C204(H20I,H20J,H20K), C210(H21A,H21B,H21C), C216(H21N,H21O,H21P)
9.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C35(H35B), C36(H36B), C38(H38), C39(H39), C40(H40), C41(H41),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C44'(H44'), C45'(H45'),
 C46'(H46'), C47'(H47'), C48'(H48'), C50(H50), C51(H51), C52(H52), C53(H53),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
  C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72B), C62'(H62'),
 C63'(H63'), C64'(H64'), C65'(H65'), C68'(H68'), C69'(H69'), C70'(H70'),
 C71'(H71'), C72'(H72')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
W1 W 0.65743(2) -0.00473(2) 0.43451(2) 0.05148(15) Uani 1 1 d . . . . .
W2 W 0.59821(2) 0.06075(3) 0.36574(3) 0.05840(17) Uani 1 1 d . . . . .
W3 W 0.64109(2) 0.10088(3) 0.25327(3) 0.0661(2) Uani 1 1 d . . . . .
W4 W 0.73882(2) 0.06998(3) 0.21969(2) 0.05706(17) Uani 1 1 d . . . . .
W5 W 0.80261(2) -0.00351(2) 0.29327(2) 0.05137(15) Uani 1 1 d . . . . .
W6 W 0.76400(2) -0.03921(2) 0.39572(2) 0.05194(15) Uani 1 1 d . . . . .
W7 W 0.61028(2) -0.01571(3) 0.26572(2) 0.05831(18) Uani 1 1 d . . . . .
W8 W 0.70859(2) -0.04760(2) 0.23189(2) 0.05116(15) Uani 1 1 d . . . . .
W9 W 0.66842(2) -0.08293(2) 0.33580(2) 0.05299(15) Uani 1 1 d . . . . .
P1 P 0.69907(11) 0.02786(13) 0.32491(12) 0.0481(8) Uani 1 1 d . . . . .
Si1 Si 0.66028(14) 0.10230(15) 0.44607(14) 0.0569(10) Uani 1 1 d . . . . .
Si2 Si 0.72460(17) 0.15969(17) 0.28179(18) 0.0684(12) Uani 1 1 d . . . . .
Si3 Si 0.81554(12) 0.05377(16) 0.38928(14) 0.0557(10) Uani 1 1 d . . . . .
O1 O 0.6434(4) -0.0332(4) 0.4826(4) 0.068(3) Uani 1 1 d . . . . .
O2 O 0.5460(4) 0.0751(4) 0.3701(4) 0.071(3) Uani 1 1 d . . . . .
O3 O 0.6034(5) 0.1281(5) 0.2240(5) 0.088(4) Uani 1 1 d . . . . .
O4 O 0.7629(4) 0.0778(4) 0.1674(4) 0.068(3) Uani 1 1 d . . . . .
O5 O 0.8468(3) -0.0194(4) 0.2639(3) 0.060(3) Uani 1 1 d . . . . .
O6 O 0.7838(4) -0.0772(4) 0.4325(4) 0.067(3) Uani 1 1 d . . . . .
O7 O 0.5632(4) -0.0262(5) 0.2384(4) 0.073(3) Uani 1 1 d . . . . .
O8 O 0.7220(3) -0.0780(4) 0.1840(4) 0.061(3) Uani 1 1 d . . . . .
O9 O 0.6586(4) -0.1357(4) 0.3523(4) 0.068(3) Uani 1 1 d . . . . .
O10 O 0.6036(3) 0.0189(4) 0.4140(4) 0.064(3) Uani 1 1 d . . . . .
O11 O 0.6708(3) 0.0379(3) 0.3668(3) 0.048(2) Uani 1 1 d . . . . .
O12 O 0.7162(3) -0.0160(4) 0.4305(3) 0.052(2) Uani 1 1 d . . . . .
O13 O 0.6500(3) -0.0500(4) 0.3870(4) 0.055(2) Uani 1 1 d . . . . .
O14 O 0.6699(3) 0.0519(4) 0.4620(4) 0.060(3) Uani 1 1 d . . . . .
O15 O 0.6163(4) 0.0963(4) 0.3139(4) 0.068(3) Uani 1 1 d . . . . .
O16 O 0.5934(3) 0.0135(4) 0.3217(4) 0.065(3) Uani 1 1 d . . . . .
O17 O 0.6227(4) 0.1031(4) 0.4064(4) 0.061(3) Uani 1 1 d . . . . .
O18 O 0.6828(4) 0.0920(4) 0.2059(4) 0.072(3) Uani 1 1 d . . . . .
O19 O 0.6993(3) 0.0649(3) 0.2897(3) 0.048(2) Uani 1 1 d . . . . .
O20 O 0.6239(3) 0.0408(4) 0.2436(4) 0.067(3) Uani 1 1 d . . . . .
O21 O 0.6735(4) 0.1500(5) 0.2752(5) 0.078(4) Uani 1 1 d . . . . .
O22 O 0.7838(4) 0.0429(4) 0.2545(4) 0.061(3) Uani 1 1 d . . . . .
O23 O 0.7174(3) 0.0118(4) 0.2103(4) 0.064(3) Uani 1 1 d . . . . .
O24 O 0.7515(4) 0.1253(4) 0.2479(4) 0.071(3) Uani 1 1 d . . . . .
O25 O 0.8032(3) -0.0442(4) 0.3449(4) 0.058(3) Uani 1 1 d . . . . .
O26 O 0.7437(3) 0.0151(3) 0.3403(3) 0.046(2) Uani 1 1 d . . . . .
O27 O 0.7619(3) -0.0400(3) 0.2625(3) 0.051(2) Uani 1 1 d . . . . .
O28 O 0.8272(3) 0.0396(4) 0.3363(4) 0.056(2) Uani 1 1 d . . . . .
O29 O 0.7250(3) -0.0736(4) 0.3612(4) 0.056(2) Uani 1 1 d . . . . .
O30 O 0.7969(3) 0.0110(4) 0.4170(4) 0.058(3) Uani 1 1 d . . . . .
O31 O 0.6490(3) -0.0395(4) 0.2196(3) 0.058(3) Uani 1 1 d . . . . .
O32 O 0.6792(2) -0.0135(3) 0.2993(3) 0.0410(19) Uani 1 1 d . . . . .
O33 O 0.6170(4) -0.0681(4) 0.3021(4) 0.068(3) Uani 1 1 d . . . . .
O34 O 0.6956(3) -0.0940(4) 0.2748(4) 0.059(3) Uani 1 1 d . . . . .
O35 O 0.7033(4) 0.1240(4) 0.4258(4) 0.064(3) Uani 1 1 d . . . . .
H35 H 0.724518 0.106356 0.426124 0.096 Uiso 0.5 1 d R U P A 1
H35A H 0.698448 0.131966 0.397754 0.096 Uiso 0.5 1 d R U P B 2
O36 O 0.7394(4) 0.1519(4) 0.3358(4) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.717126 0.143972 0.351738 0.100 Uiso 0.5 1 d R U P C 1
H36A H 0.759186 0.132812 0.336798 0.100 Uiso 0.5 1 d R U P D 2
O37 O 0.7808(4) 0.0932(4) 0.3912(4) 0.065(3) Uani 1 1 d . . . . .
H37 H 0.773882 0.100439 0.363426 0.098 Uiso 0.5 1 d R U P E 1
H37A H 0.757692 0.085619 0.405936 0.098 Uiso 0.5 1 d R U P F 2
C1 C 0.6417(5) 0.1374(6) 0.4954(6) 0.065(4) Uani 1 1 d . . . . .
C2 C 0.6620(7) 0.1775(7) 0.5036(7) 0.077(5) Uani 1 1 d . . . . .
H2 H 0.688049 0.183624 0.487795 0.092 Uiso 1 1 calc R U . . .
C3 C 0.6448(9) 0.2085(8) 0.5345(7) 0.094(7) Uani 1 1 d . . . . .
H3 H 0.657501 0.235346 0.536994 0.113 Uiso 1 1 calc R U . . .
C4 C 0.6091(9) 0.1976(9) 0.5601(8) 0.100(8) Uani 1 1 d . . . . .
H4 H 0.598633 0.215516 0.583527 0.120 Uiso 1 1 calc R U . . .
C5 C 0.5879(9) 0.1582(8) 0.5508(8) 0.093(7) Uani 1 1 d . . . . .
H5 H 0.561577 0.152403 0.566404 0.111 Uiso 1 1 calc R U . . .
C6 C 0.6037(6) 0.1283(7) 0.5203(6) 0.071(5) Uani 1 1 d . . . . .
C7 C 0.5801(6) 0.0853(7) 0.5157(6) 0.071(5) Uani 1 1 d . . . . .
C8 C 0.5454(8) 0.0834(9) 0.4867(8) 0.095(7) Uani 1 1 d . . . . .
H8 H 0.537650 0.107022 0.468880 0.114 Uiso 1 1 calc R U . . .
C9 C 0.5199(8) 0.0446(11) 0.4831(8) 0.108(9) Uani 1 1 d . . . . .
H9 H 0.495071 0.043787 0.463943 0.130 Uiso 1 1 calc R U . . .
C10 C 0.5325(6) 0.0083(8) 0.5082(7) 0.082(6) Uani 1 1 d . . . . .
H10 H 0.515742 -0.016447 0.507125 0.099 Uiso 1 1 calc R U . . .
C11 C 0.5674(7) 0.0104(8) 0.5324(10) 0.093(7) Uani 1 1 d . . . . .
H11 H 0.577733 -0.014355 0.546504 0.112 Uiso 1 1 calc R U . . .
C12 C 0.5917(7) 0.0483(7) 0.5390(9) 0.083(6) Uani 1 1 d . . . . .
H12 H 0.615761 0.048448 0.559316 0.099 Uiso 1 1 calc R U . . .
C13 C 0.7389(9) 0.2154(7) 0.2589(8) 0.090(6) Uani 1 1 d . . . . .
C14 C 0.7526(11) 0.2172(9) 0.2102(10) 0.115(9) Uani 1 1 d . . . . .
H14 H 0.754128 0.192120 0.193068 0.138 Uiso 1 1 calc R U . . .
C15 C 0.7637(13) 0.2559(10) 0.1880(13) 0.148(13) Uani 1 1 d . . . . .
H15 H 0.773728 0.255197 0.157140 0.177 Uiso 1 1 calc R U . . .
C16 C 0.7599(14) 0.2970(11) 0.2115(12) 0.142(13) Uani 1 1 d . . . . .
H16 H 0.763855 0.322539 0.195651 0.170 Uiso 1 1 calc R U . . .
C17 C 0.7498(12) 0.2956(10) 0.2611(12) 0.137(12) Uani 1 1 d . . . . .
H17 H 0.751905 0.320095 0.279139 0.164 Uiso 1 1 calc R U . . .
C18 C 0.7361(10) 0.2557(8) 0.2826(10) 0.101(8) Uani 1 1 d . . . . .
C19 C 0.7244(10) 0.2607(7) 0.3363(10) 0.099(7) Uani 1 1 d . . . . .
C20 C 0.7480(12) 0.2865(9) 0.3680(11) 0.120(10) Uani 1 1 d . . . . .
H20 H 0.774169 0.298312 0.357074 0.144 Uiso 1 1 calc R U . . .
C21 C 0.7372(15) 0.2952(10) 0.4097(11) 0.139(13) Uani 1 1 d . . . . .
H21 H 0.752106 0.315391 0.427483 0.167 Uiso 1 1 calc R U . . .
C22 C 0.7018(15) 0.2726(11) 0.4270(11) 0.147(14) Uani 1 1 d . . . . .
H22 H 0.693635 0.276070 0.458182 0.177 Uiso 1 1 calc R U . . .
C23 C 0.6772(12) 0.2439(10) 0.3980(10) 0.128(11) Uani 1 1 d . . . . .
H23 H 0.653336 0.229337 0.410703 0.153 Uiso 1 1 calc R U . . .
C24 C 0.6883(9) 0.2377(8) 0.3522(8) 0.097(7) Uani 1 1 d . . . . .
H24 H 0.672705 0.219199 0.332909 0.116 Uiso 1 1 calc R U . . .
C25 C 0.8647(5) 0.0705(7) 0.4212(6) 0.072(5) Uani 1 1 d . . . . .
C26 C 0.8838(5) 0.0388(8) 0.4519(5) 0.072(5) Uani 1 1 d . . . . .
H26 H 0.872625 0.011273 0.453135 0.086 Uiso 1 1 calc R U . . .
C27 C 0.9192(7) 0.0508(11) 0.4791(7) 0.104(9) Uani 1 1 d . . . . .
H27 H 0.931745 0.031418 0.499778 0.125 Uiso 1 1 calc R U . . .
C28 C 0.9368(7) 0.0923(12) 0.4760(8) 0.118(11) Uani 1 1 d . . . . .
H28 H 0.961419 0.099267 0.493932 0.141 Uiso 1 1 calc R U . . .
C29 C 0.9193(7) 0.1217(10) 0.4483(8) 0.105(9) Uani 1 1 d . . . . .
H29 H 0.931177 0.148941 0.448267 0.126 Uiso 1 1 calc R U . . .
C30 C 0.8833(5) 0.1126(7) 0.4191(7) 0.072(5) Uani 1 1 d . . . . .
C31 C 0.8680(6) 0.1469(8) 0.3868(8) 0.086(6) Uani 1 1 d . . . . .
C32 C 0.8607(7) 0.1897(10) 0.4057(11) 0.112(9) Uani 1 1 d . . . . .
H32 H 0.866961 0.195188 0.437099 0.135 Uiso 1 1 calc R U . . .
C33 C 0.8444(9) 0.2226(12) 0.3770(15) 0.134(12) Uani 1 1 d . . . . .
H33 H 0.838100 0.248861 0.390274 0.161 Uiso 1 1 calc R U . . .
C34 C 0.8374(8) 0.2166(10) 0.3293(13) 0.115(9) Uani 1 1 d . . . . .
H34 H 0.828361 0.238398 0.309557 0.138 Uiso 1 1 calc R U . . .
C35 C 0.8455(7) 0.1726(8) 0.3122(10) 0.089(6) Uani 1 1 d . . . . .
H35B H 0.840243 0.166984 0.280681 0.107 Uiso 1 1 calc R U . . .
C36 C 0.8603(6) 0.1394(8) 0.3400(7) 0.082(6) Uani 1 1 d . . . . .
H36B H 0.865005 0.112640 0.327186 0.098 Uiso 1 1 calc R U . . .
W10 W 0.40632(3) 0.49504(3) 0.58310(3) 0.0680(2) Uani 1 1 d . . . . .
W11 W 0.35703(2) 0.41948(3) 0.64934(3) 0.06367(19) Uani 1 1 d . . . . .
W12 W 0.40645(2) 0.38175(3) 0.75892(3) 0.05750(17) Uani 1 1 d . . . . .
W13 W 0.50174(2) 0.42085(3) 0.79001(2) 0.05830(17) Uani 1 1 d . . . . .
W14 W 0.55544(3) 0.50422(3) 0.71829(3) 0.0694(2) Uani 1 1 d . . . . .
W15 W 0.51067(4) 0.53873(3) 0.61836(3) 0.0763(2) Uani 1 1 d . . . . .
W16 W 0.36379(3) 0.49505(3) 0.75150(3) 0.0737(2) Uani 1 1 d . . . . .
W17 W 0.41391(4) 0.57097(3) 0.68361(4) 0.0826(3) Uani 1 1 d . . . . .
W18 W 0.45925(3) 0.53502(3) 0.78467(3) 0.0737(2) Uani 1 1 d . . . . .
P2 P 0.45478(13) 0.46300(13) 0.68840(13) 0.0516(8) Uani 1 1 d . . . . .
Si4 Si 0.42050(14) 0.38902(16) 0.56440(15) 0.0583(10) Uani 1 1 d . . . . .
Si5 Si 0.49425(13) 0.33398(14) 0.72321(14) 0.0540(9) Uani 1 1 d . . . . .
Si6 Si 0.57112(15) 0.45179(19) 0.61928(16) 0.0693(13) Uani 1 1 d . . . . .
O38 O 0.3887(6) 0.5237(5) 0.5359(5) 0.093(4) Uani 1 1 d . . . . .
O39 O 0.3055(4) 0.4015(5) 0.6451(5) 0.077(4) Uani 1 1 d . . . . .
O40 O 0.3715(4) 0.3498(4) 0.7892(4) 0.073(3) Uani 1 1 d . . . . .
O41 O 0.5279(5) 0.4131(5) 0.8414(4) 0.081(4) Uani 1 1 d . . . . .
O42 O 0.5986(5) 0.5240(5) 0.7470(5) 0.084(4) Uani 1 1 d . . . . .
O43 O 0.5256(6) 0.5807(5) 0.5817(6) 0.098(5) Uani 1 1 d . . . . .
O44 O 0.3159(5) 0.4981(6) 0.7790(6) 0.104(5) Uani 1 1 d . . . . .
O45 O 0.3988(6) 0.6230(6) 0.6693(6) 0.107(5) Uani 1 1 d . . . . .
O46 O 0.4720(6) 0.5655(5) 0.8317(6) 0.102(5) Uani 1 1 d . . . . .
O47 O 0.3563(4) 0.4654(4) 0.6031(5) 0.073(3) Uani 1 1 d . . . . .
O48 O 0.4265(3) 0.4504(3) 0.6474(3) 0.048(2) Uani 1 1 d . . . . .
O49 O 0.4642(4) 0.5132(5) 0.5856(4) 0.074(3) Uani 1 1 d . . . . .
O50 O 0.3962(5) 0.5380(4) 0.6324(5) 0.082(4) Uani 1 1 d . . . . .
O51 O 0.4244(4) 0.4417(4) 0.5521(4) 0.066(3) Uani 1 1 d . . . . .
O52 O 0.3795(3) 0.3850(4) 0.6991(4) 0.061(3) Uani 1 1 d . . . . .
O53 O 0.3492(4) 0.4653(4) 0.6946(5) 0.077(4) Uani 1 1 d . . . . .
O54 O 0.3843(3) 0.3821(4) 0.6035(4) 0.059(3) Uani 1 1 d . . . . .
O55 O 0.4490(4) 0.3925(4) 0.8048(4) 0.064(3) Uani 1 1 d . . . . .
O56 O 0.4603(3) 0.4246(3) 0.7220(3) 0.045(2) Uani 1 1 d . . . . .
O57 O 0.3834(3) 0.4391(4) 0.7713(4) 0.067(3) Uani 1 1 d . . . . .
O58 O 0.4440(4) 0.3369(4) 0.7341(4) 0.061(3) Uani 1 1 d . . . . .
O59 O 0.5411(4) 0.4544(4) 0.7541(4) 0.067(3) Uani 1 1 d . . . . .
O60 O 0.4745(4) 0.4759(5) 0.8017(4) 0.070(3) Uani 1 1 d . . . . .
O61 O 0.5189(3) 0.3683(4) 0.7579(4) 0.063(3) Uani 1 1 d . . . . .
O62 O 0.5506(5) 0.5463(5) 0.6684(5) 0.082(4) Uani 1 1 d . . . . .
O63 O 0.4977(3) 0.4809(3) 0.6718(3) 0.050(2) Uani 1 1 d . . . . .
O64 O 0.5120(4) 0.5342(4) 0.7516(4) 0.069(3) Uani 1 1 d . . . . .
O65 O 0.5827(4) 0.4659(5) 0.6731(4) 0.073(3) Uani 1 1 d . . . . .
O66 O 0.4697(5) 0.5683(4) 0.6541(4) 0.077(4) Uani 1 1 d . . . . .
O67 O 0.5467(5) 0.4932(5) 0.5938(4) 0.080(4) Uani 1 1 d . . . . .
O68 O 0.4008(4) 0.5211(4) 0.7966(5) 0.076(3) Uani 1 1 d . . . . .
O69 O 0.4325(4) 0.5012(3) 0.7153(4) 0.060(3) Uani 1 1 d . . . . .
O70 O 0.3658(5) 0.5483(5) 0.7167(5) 0.084(4) Uani 1 1 d . . . . .
O71 O 0.4416(5) 0.5806(4) 0.7438(5) 0.086(4) Uani 1 1 d . . . . .
O72 O 0.4660(4) 0.3724(4) 0.5834(4) 0.062(3) Uani 1 1 d . . . . .
H72 H 0.486948 0.395318 0.583791 0.092 Uiso 0.5 1 d R U P G 1
H72A H 0.462038 0.361818 0.614701 0.092 Uiso 0.5 1 d R U P H 2
O73 O 0.5052(3) 0.3473(4) 0.6698(4) 0.057(2) Uani 1 1 d . . . . .
H73 H 0.478326 0.354569 0.653922 0.085 Uiso 0.5 1 d R U P I 1
H73A H 0.524836 0.371249 0.669533 0.085 Uiso 0.5 1 d R U P J 2
O74 O 0.5405(3) 0.4090(4) 0.6158(4) 0.062(3) Uani 1 1 d . . . . .
H74 H 0.534178 0.398971 0.646913 0.093 Uiso 0.5 1 d R U P K 1
H74A H 0.513438 0.415631 0.600003 0.093 Uiso 0.5 1 d R U P L 2
C37 C 0.4084(6) 0.3569(7) 0.5113(6) 0.074(5) Uani 1 1 d . . . . .
C38 C 0.4426(8) 0.3325(8) 0.4901(8) 0.098(7) Uani 1 1 d . . . . .
H38 H 0.470650 0.334030 0.503287 0.118 Uiso 1 1 calc R U . . .
C39 C 0.4369(11) 0.3065(12) 0.4508(10) 0.140(12) Uani 1 1 d . . . . .
H39 H 0.460088 0.289828 0.439796 0.168 Uiso 1 1 calc R U . . .
C40 C 0.3976(11) 0.3058(10) 0.4293(9) 0.123(10) Uani 1 1 d . . . . .
H40 H 0.393440 0.290308 0.401858 0.147 Uiso 1 1 calc R U . . .
C41 C 0.3644(8) 0.3282(8) 0.4484(7) 0.091(7) Uani 1 1 d . . . . .
H41 H 0.336697 0.326163 0.434577 0.109 Uiso 1 1 calc R U . . .
C42 C 0.3689(7) 0.3540(7) 0.4874(7) 0.076(5) Uani 1 1 d D . . . .
C43 C 0.3305(7) 0.3814(9) 0.5005(5) 0.102(3) Uani 0.36(3) 1 d D U P M 1
C44 C 0.2874(9) 0.3672(12) 0.5084(5) 0.107(4) Uani 0.36(3) 1 d D U P M 1
H44 H 0.281361 0.338267 0.507102 0.128 Uiso 0.36(3) 1 calc R U P M 1
C45 C 0.2531(10) 0.3958(11) 0.5182(4) 0.105(4) Uani 0.36(3) 1 d D U P M 1
H45 H 0.224883 0.385133 0.523274 0.126 Uiso 0.36(3) 1 calc R U P M 1
C46 C 0.2595(10) 0.4390(11) 0.5206(5) 0.102(3) Uani 0.36(3) 1 d D U P M 1
H46 H 0.236356 0.457442 0.527210 0.123 Uiso 0.36(3) 1 calc R U P M 1
C47 C 0.3015(10) 0.4536(11) 0.5130(5) 0.107(4) Uani 0.36(3) 1 d D U P M 1
H47 H 0.307073 0.482681 0.514326 0.128 Uiso 0.36(3) 1 calc R U P M 1
C48 C 0.3362(10) 0.4256(11) 0.5031(5) 0.105(4) Uani 0.36(3) 1 d D U P M 1
H48 H 0.364269 0.436720 0.498160 0.126 Uiso 0.36(3) 1 calc R U P M 1
C43' C 0.3307(6) 0.3798(8) 0.5037(5) 0.102(3) Uani 0.64(3) 1 d D U P M 2
C44' C 0.2948(7) 0.3556(10) 0.5182(5) 0.107(4) Uani 0.64(3) 1 d D U P M 2
H44' H 0.295448 0.326124 0.517129 0.128 Uiso 0.64(3) 1 calc R U P M 2
C45' C 0.2574(7) 0.3777(10) 0.5345(5) 0.105(4) Uani 0.64(3) 1 d D U P M 2
H45' H 0.233155 0.361937 0.544304 0.126 Uiso 0.64(3) 1 calc R U P M 2
C46' C 0.2548(8) 0.4211(9) 0.5368(5) 0.102(3) Uani 0.64(3) 1 d D U P M 2
H46' H 0.229362 0.434287 0.547878 0.123 Uiso 0.64(3) 1 calc R U P M 2
C47' C 0.2904(7) 0.4449(10) 0.5224(5) 0.107(4) Uani 0.64(3) 1 d D U P M 2
H47' H 0.289312 0.474447 0.523625 0.128 Uiso 0.64(3) 1 calc R U P M 2
C48' C 0.3282(7) 0.4241(9) 0.5060(5) 0.105(4) Uani 0.64(3) 1 d D U P M 2
H48' H 0.352285 0.440201 0.496272 0.126 Uiso 0.64(3) 1 calc R U P M 2
C49 C 0.5146(6) 0.2776(6) 0.7377(6) 0.068(4) Uani 1 1 d . . . . .
C50 C 0.5353(6) 0.2718(6) 0.7809(7) 0.076(5) Uani 1 1 d . . . . .
H50 H 0.538678 0.294917 0.800816 0.092 Uiso 1 1 calc R U . . .
C51 C 0.5511(8) 0.2325(9) 0.7950(8) 0.103(8) Uani 1 1 d . . . . .
H51 H 0.564953 0.230091 0.824003 0.123 Uiso 1 1 calc R U . . .
C52 C 0.5467(7) 0.1955(7) 0.7662(8) 0.088(6) Uani 1 1 d . . . . .
H52 H 0.557357 0.169194 0.775958 0.106 Uiso 1 1 calc R U . . .
C53 C 0.5266(6) 0.2002(7) 0.7241(9) 0.083(6) Uani 1 1 d . . . . .
H53 H 0.524017 0.176785 0.704320 0.099 Uiso 1 1 calc R U . . .
C54 C 0.5093(5) 0.2399(6) 0.7095(6) 0.063(4) Uani 1 1 d . . . . .
C55 C 0.4892(6) 0.2406(6) 0.6620(7) 0.069(4) Uani 1 1 d . . . . .
C56 C 0.5076(7) 0.2197(7) 0.6226(7) 0.083(6) Uani 1 1 d . . . . .
H56 H 0.533651 0.204452 0.626891 0.099 Uiso 1 1 calc R U . . .
C57 C 0.4900(8) 0.2203(8) 0.5795(7) 0.088(6) Uani 1 1 d . . . . .
H57 H 0.503276 0.204704 0.555703 0.106 Uiso 1 1 calc R U . . .
C58 C 0.4537(9) 0.2432(7) 0.5701(8) 0.086(6) Uani 1 1 d . . . . .
H58 H 0.442076 0.244916 0.539958 0.103 Uiso 1 1 calc R U . . .
C59 C 0.4340(6) 0.2644(6) 0.6086(7) 0.074(5) Uani 1 1 d . . . . .
H59 H 0.408357 0.279900 0.603405 0.089 Uiso 1 1 calc R U . . .
C60 C 0.4512(5) 0.2632(5) 0.6534(6) 0.057(4) Uani 1 1 d . . . . .
H60 H 0.437101 0.277504 0.677704 0.068 Uiso 1 1 calc R U . . .
C61 C 0.6190(7) 0.4504(6) 0.5896(7) 0.080(7) Uani 0.289(18) 1 d D U P N 1
C62 C 0.6226(7) 0.4863(8) 0.5599(6) 0.101(7) Uani 0.289(18) 1 d D U P N 1
H62 H 0.602090 0.508249 0.562030 0.121 Uiso 0.289(18) 1 calc R U P N 1
C63 C 0.6559(7) 0.4885(8) 0.5283(7) 0.106(6) Uani 0.289(18) 1 d D U P N 1
H63 H 0.659326 0.511552 0.508189 0.127 Uiso 0.289(18) 1 calc R U P N 1
C64 C 0.6863(7) 0.4524(7) 0.5278(7) 0.112(6) Uani 0.289(18) 1 d D U P N 1
H64 H 0.709436 0.453096 0.506391 0.134 Uiso 0.289(18) 1 calc R U P N 1
C65 C 0.6830(6) 0.4149(8) 0.5584(6) 0.112(6) Uani 0.289(18) 1 d D U P N 1
H65 H 0.702931 0.392510 0.557050 0.134 Uiso 0.289(18) 1 calc R U P N 1
C66 C 0.6485(6) 0.4156(7) 0.5888(6) 0.078(5) Uani 0.289(18) 1 d D U P N 1
C67 C 0.6426(5) 0.3723(8) 0.6180(8) 0.079(6) Uani 0.289(18) 1 d D U P N 1
C68 C 0.6567(5) 0.3322(9) 0.6019(9) 0.106(8) Uani 0.289(18) 1 d D U P N 1
H68 H 0.669551 0.330797 0.572326 0.127 Uiso 0.289(18) 1 calc R U P N 1
C69 C 0.6528(5) 0.2957(10) 0.6267(9) 0.106(6) Uani 0.289(18) 1 d D U P N 1
H69 H 0.662582 0.269887 0.614581 0.128 Uiso 0.289(18) 1 calc R U P N 1
C70 C 0.6332(5) 0.2983(11) 0.6716(9) 0.103(6) Uani 0.289(18) 1 d D U P N 1
H70 H 0.630003 0.273819 0.689485 0.123 Uiso 0.289(18) 1 calc R U P N 1
C71 C 0.6183(5) 0.3377(10) 0.6898(9) 0.077(5) Uani 0.289(18) 1 d D U P N 1
H71 H 0.605426 0.339382 0.719311 0.092 Uiso 0.289(18) 1 calc R U P N 1
C72 C 0.6234(5) 0.3730(10) 0.6628(8) 0.074(4) Uani 0.289(18) 1 d D U P N 1
H72B H 0.613690 0.398889 0.674670 0.089 Uiso 0.289(18) 1 calc R U P N 1
C61' C 0.6225(5) 0.4377(6) 0.5827(5) 0.079(4) Uani 0.711(18) 1 d D U P N 2
C62' C 0.6341(5) 0.4699(7) 0.5504(5) 0.100(6) Uani 0.711(18) 1 d D U P N 2
H62' H 0.617976 0.495041 0.549727 0.120 Uiso 0.711(18) 1 calc R U P N 2
C63' C 0.6682(5) 0.4645(7) 0.5203(6) 0.109(6) Uani 0.711(18) 1 d D U P N 2
H63' H 0.676449 0.485233 0.498730 0.131 Uiso 0.711(18) 1 calc R U P N 2
C64' C 0.6915(6) 0.4236(6) 0.5243(6) 0.115(6) Uani 0.711(18) 1 d D U P N 2
H64' H 0.715160 0.418611 0.504264 0.138 Uiso 0.711(18) 1 calc R U P N 2
C65' C 0.6795(5) 0.3902(8) 0.5579(6) 0.112(7) Uani 0.711(18) 1 d D U P N 2
H65' H 0.694943 0.364747 0.559398 0.134 Uiso 0.711(18) 1 calc R U P N 2
C66' C 0.6447(5) 0.3984(6) 0.5866(5) 0.078(5) Uani 0.711(18) 1 d D U P N 2
C67' C 0.6370(4) 0.3603(7) 0.6232(7) 0.080(4) Uani 0.711(18) 1 d D U P N 2
C68' C 0.6411(4) 0.3172(8) 0.6107(8) 0.105(6) Uani 0.711(18) 1 d D U P N 2
H68' H 0.648707 0.310992 0.579864 0.126 Uiso 0.711(18) 1 calc R U P N 2
C69' C 0.6349(4) 0.2841(8) 0.6403(8) 0.105(6) Uani 0.711(18) 1 d D U P N 2
H69' H 0.637896 0.256016 0.630766 0.126 Uiso 0.711(18) 1 calc R U P N 2
C70' C 0.6235(4) 0.2952(8) 0.6868(8) 0.100(6) Uani 0.711(18) 1 d D U P N 2
H70' H 0.618869 0.273615 0.708509 0.121 Uiso 0.711(18) 1 calc R U P N 2
C71' C 0.6188(4) 0.3379(7) 0.7016(8) 0.079(5) Uani 0.711(18) 1 d D U P N 2
H71' H 0.611257 0.344343 0.732385 0.095 Uiso 0.711(18) 1 calc R U P N 2
C72' C 0.6257(4) 0.3694(8) 0.6697(7) 0.075(4) Uani 0.711(18) 1 d D U P N 2
H72' H 0.622729 0.397553 0.678995 0.090 Uiso 0.711(18) 1 calc R U P N 2
N1 N -0.0051(2) 0.5099(2) -0.0531(3) 0.121(6) Uani 1 1 d D U . . .
C73 C -0.0202(8) 0.4721(4) -0.0238(4) 0.141(9) Uani 1 1 d D U . . .
H73B H 0.004316 0.463079 -0.004429 0.169 Uiso 1 1 calc R U . . .
H73C H -0.043480 0.481760 -0.002960 0.169 Uiso 1 1 calc R U . . .
C74 C -0.0371(7) 0.4340(3) -0.0504(5) 0.137(9) Uani 1 1 d D U . . .
H74B H -0.013900 0.422995 -0.070512 0.165 Uiso 1 1 calc R U . . .
H74C H -0.061742 0.442298 -0.070099 0.165 Uiso 1 1 calc R U . . .
C75 C -0.0518(8) 0.3995(3) -0.0162(5) 0.148(10) Uani 1 1 d D U . . .
H75A H -0.028035 0.394159 0.005795 0.178 Uiso 1 1 calc R U . . .
H75B H -0.076849 0.410090 0.001600 0.178 Uiso 1 1 calc R U . . .
C76 C -0.0645(7) 0.3587(4) -0.0387(5) 0.168(12) Uani 1 1 d D U . . .
H76A H -0.037911 0.343971 -0.048404 0.202 Uiso 1 1 calc R U . . .
H76B H -0.081606 0.364818 -0.066700 0.202 Uiso 1 1 calc R U . . .
C77 C -0.0911(5) 0.3297(5) -0.0072(6) 0.207(16) Uani 1 1 d D U . . .
H77A H -0.114299 0.345832 0.008160 0.249 Uiso 1 1 calc R U . . .
H77B H -0.104887 0.307561 -0.025820 0.249 Uiso 1 1 calc R U . . .
C78 C -0.0614(7) 0.3103(8) 0.0288(6) 0.191(17) Uani 1 1 d D U . . .
H78A H -0.078251 0.291883 0.048756 0.286 Uiso 1 1 calc R U . . .
H78B H -0.038701 0.294171 0.013365 0.286 Uiso 1 1 calc R U . . .
H78C H -0.048088 0.332339 0.047254 0.286 Uiso 1 1 calc R U . . .
C79 C 0.0291(4) 0.4961(6) -0.0891(4) 0.126(9) Uani 1 1 d D U . . .
H79A H 0.014073 0.480370 -0.113675 0.152 Uiso 1 1 calc R U . . .
H79B H 0.041497 0.521417 -0.103401 0.152 Uiso 1 1 calc R U . . .
C80 C 0.0666(4) 0.4692(6) -0.0708(5) 0.198(14) Uani 1 1 d D U . . .
H80A H 0.054943 0.443722 -0.056062 0.238 Uiso 1 1 calc R U . . .
H80B H 0.083214 0.484910 -0.047486 0.238 Uiso 1 1 calc R U . . .
C81 C 0.0966(4) 0.4571(4) -0.1117(6) 0.27(2) Uani 1 1 d D U . . .
H81A H 0.114599 0.433063 -0.102363 0.328 Uiso 1 1 calc R U . . .
H81B H 0.078301 0.448055 -0.137790 0.328 Uiso 1 1 calc R U . . .
C82 C 0.1261(4) 0.4919(5) -0.1279(7) 0.29(2) Uani 1 1 d D U . . .
H82A H 0.115614 0.518609 -0.115181 0.347 Uiso 1 1 calc R U . . .
H82B H 0.124629 0.493688 -0.161810 0.347 Uiso 1 1 calc R U . . .
C83 C 0.1737(4) 0.4854(5) -0.1133(10) 0.29(3) Uani 1 1 d D U . . .
H83A H 0.175766 0.462079 -0.091057 0.350 Uiso 1 1 calc R U . . .
H83B H 0.191606 0.478375 -0.140426 0.350 Uiso 1 1 calc R U . . .
C84 C 0.1902(7) 0.5255(6) -0.0911(11) 0.42(5) Uani 1 1 d D U . . .
H84A H 0.220402 0.521804 -0.081699 0.634 Uiso 1 1 calc R U . . .
H84B H 0.188293 0.548316 -0.113379 0.634 Uiso 1 1 calc R U . . .
H84C H 0.172506 0.532074 -0.064178 0.634 Uiso 1 1 calc R U . . .
C85 C 0.0130(7) 0.5430(4) -0.0195(5) 0.155(11) Uani 1 1 d D U . . .
H85A H -0.010806 0.552160 0.000843 0.186 Uiso 1 1 calc R U . . .
H85B H 0.035117 0.529497 0.000110 0.186 Uiso 1 1 calc R U . . .
C86 C 0.0335(7) 0.5820(4) -0.0415(5) 0.159(12) Uani 1 1 d D U . . .
H86A H 0.013961 0.593424 -0.065330 0.190 Uiso 1 1 calc R U . . .
H86B H 0.061320 0.574590 -0.056286 0.190 Uiso 1 1 calc R U . . .
C87 C 0.0412(5) 0.6150(4) -0.0032(6) 0.179(14) Uani 1 1 d D U . . .
H87A H 0.014545 0.631764 0.000375 0.215 Uiso 1 1 calc R U . . .
H87B H 0.046279 0.600264 0.026232 0.215 Uiso 1 1 calc R U . . .
C88 C 0.0789(5) 0.6441(4) -0.0120(6) 0.24(2) Uani 1 1 d D U . . .
H88A H 0.073925 0.659128 -0.041278 0.284 Uiso 1 1 calc R U . . .
H88B H 0.105711 0.627594 -0.015311 0.284 Uiso 1 1 calc R U . . .
C89 C 0.0848(10) 0.6762(4) 0.0272(5) 0.28(3) Uani 1 1 d D U . . .
H89A H 0.057626 0.678875 0.044957 0.340 Uiso 1 1 calc R U . . .
H89B H 0.107939 0.666820 0.048351 0.340 Uiso 1 1 calc R U . . .
C90 C 0.0969(11) 0.7181(4) 0.0060(8) 0.36(4) Uani 1 1 d D U . . .
H90A H 0.100820 0.738770 0.030424 0.537 Uiso 1 1 calc R U . . .
H90B H 0.123952 0.715238 -0.011348 0.537 Uiso 1 1 calc R U . . .
H90C H 0.073812 0.727252 -0.014730 0.537 Uiso 1 1 calc R U . . .
C91 C -0.0410(4) 0.5287(6) -0.0841(4) 0.147(10) Uani 1 1 d D U . . .
H91A H -0.028384 0.552219 -0.101451 0.176 Uiso 1 1 calc R U . . .
H91B H -0.049780 0.507279 -0.106739 0.176 Uiso 1 1 calc R U . . .
C92 C -0.0820(4) 0.5443(8) -0.0592(5) 0.224(17) Uani 1 1 d D U . . .
H92A H -0.074896 0.568769 -0.039941 0.269 Uiso 1 1 calc R U . . .
H92B H -0.093693 0.522171 -0.039119 0.269 Uiso 1 1 calc R U . . .
C93 C -0.1161(4) 0.5565(8) -0.0963(5) 0.179(13) Uani 1 1 d D U . . .
H93A H -0.104184 0.579532 -0.115098 0.215 Uiso 1 1 calc R U . . .
H93B H -0.120580 0.532406 -0.116978 0.215 Uiso 1 1 calc R U . . .
C94 C -0.1596(4) 0.5699(10) -0.0773(5) 0.24(2) Uani 1 1 d D U . . .
H94A H -0.155263 0.593589 -0.055994 0.291 Uiso 1 1 calc R U . . .
H94B H -0.172225 0.546621 -0.059466 0.291 Uiso 1 1 calc R U . . .
C95 C -0.1915(4) 0.5829(12) -0.1156(6) 0.27(3) Uani 1 1 d D U . . .
H95A H -0.182485 0.609811 -0.129074 0.327 Uiso 1 1 calc R U . . .
H95B H -0.191770 0.561694 -0.140250 0.327 Uiso 1 1 calc R U . . .
C96 C -0.2367(4) 0.5870(12) -0.0946(7) 0.42(5) Uani 1 1 d D U . . .
H96A H -0.257301 0.595200 -0.118473 0.623 Uiso 1 1 calc R U . . .
H96B H -0.245457 0.560169 -0.081467 0.623 Uiso 1 1 calc R U . . .
H96C H -0.236203 0.608122 -0.070329 0.623 Uiso 1 1 calc R U . . .
N2 N 0.9587(2) 0.00042(19) 0.3018(2) 0.071(3) Uani 1 1 d D . . . .
C97 C 0.9893(4) 0.0326(3) 0.3241(6) 0.084(5) Uani 1 1 d D . . . .
H97A H 1.010508 0.041138 0.300349 0.101 Uiso 1 1 calc R U . . .
H97B H 1.005763 0.018059 0.348443 0.101 Uiso 1 1 calc R U . . .
C98 C 0.9707(4) 0.0729(4) 0.3456(6) 0.102(7) Uani 1 1 d D . . . .
H98A H 0.953203 0.065571 0.372894 0.122 Uiso 1 1 calc R U . . .
H98B H 0.951318 0.086575 0.323058 0.122 Uiso 1 1 calc R U . . .
C99 C 1.0072(4) 0.1044(4) 0.3602(5) 0.102(6) Uani 1 1 d D . . . .
H99A H 1.025357 0.110677 0.333025 0.122 Uiso 1 1 calc R U . . .
H99B H 0.993495 0.130724 0.370207 0.122 Uiso 1 1 calc R U . . .
C100 C 1.0368(4) 0.0881(4) 0.3995(4) 0.105(7) Uani 1 1 d D . . . .
H10A H 1.055134 0.065481 0.387065 0.126 Uiso 1 1 calc R U . . .
H10B H 1.018212 0.075823 0.423653 0.126 Uiso 1 1 calc R U . . .
C101 C 1.0671(5) 0.1211(5) 0.4226(5) 0.138(10) Uani 1 1 d D . . . .
H10C H 1.095028 0.107655 0.430097 0.166 Uiso 1 1 calc R U . . .
H10D H 1.073042 0.143516 0.400083 0.166 Uiso 1 1 calc R U . . .
C102 C 1.0485(11) 0.1412(8) 0.4672(6) 0.28(3) Uani 1 1 d D U . . .
H10E H 1.069330 0.161390 0.479386 0.419 Uiso 1 1 calc R U . . .
H10F H 1.021259 0.155385 0.460080 0.419 Uiso 1 1 calc R U . . .
H10G H 1.043281 0.119466 0.490142 0.419 Uiso 1 1 calc R U . . .
C103 C 0.9350(4) 0.0222(5) 0.2618(4) 0.080(5) Uani 1 1 d D . . . .
H10H H 0.914690 0.042423 0.275585 0.096 Uiso 1 1 calc R U . . .
H10I H 0.917225 0.000745 0.246298 0.096 Uiso 1 1 calc R U . . .
C104 C 0.9603(3) 0.0455(5) 0.2238(4) 0.099(7) Uani 1 1 d D . . . .
H10J H 0.983300 0.027043 0.211732 0.119 Uiso 1 1 calc R U . . .
H10K H 0.974399 0.070263 0.237394 0.119 Uiso 1 1 calc R U . . .
C105 C 0.9303(4) 0.0596(5) 0.1831(4) 0.117(8) Uani 1 1 d D . . . .
H10L H 0.948620 0.071510 0.158456 0.140 Uiso 1 1 calc R U . . .
H10M H 0.915560 0.034805 0.170364 0.140 Uiso 1 1 calc R U . . .
C106 C 0.8955(4) 0.0923(5) 0.1969(5) 0.129(9) Uani 1 1 d D . . . .
H10N H 0.910276 0.115505 0.212930 0.154 Uiso 1 1 calc R U . . .
H10O H 0.875637 0.079160 0.219326 0.154 Uiso 1 1 calc R U . . .
C107 C 0.8677(5) 0.1110(5) 0.1570(5) 0.127(9) Uani 1 1 d D . . . .
H10P H 0.887130 0.117791 0.130995 0.153 Uiso 1 1 calc R U . . .
H10Q H 0.847062 0.089599 0.146323 0.153 Uiso 1 1 calc R U . . .
C108 C 0.8419(6) 0.1510(5) 0.1703(8) 0.111(8) Uani 1 1 d D . . . .
H10R H 0.825391 0.160787 0.143664 0.166 Uiso 1 1 calc R U . . .
H10S H 0.821922 0.144549 0.195515 0.166 Uiso 1 1 calc R U . . .
H10T H 0.862048 0.172781 0.180165 0.166 Uiso 1 1 calc R U . . .
C109 C 0.9854(4) -0.0364(3) 0.2828(6) 0.085(5) Uani 1 1 d D . . . .
H10U H 1.003830 -0.046614 0.308231 0.101 Uiso 1 1 calc R U . . .
H10V H 1.005071 -0.024976 0.259128 0.101 Uiso 1 1 calc R U . . .
C110 C 0.9629(4) -0.0749(3) 0.2615(7) 0.103(7) Uani 1 1 d D . . . .
H11A H 0.951908 -0.067550 0.230571 0.124 Uiso 1 1 calc R U . . .
H11B H 0.937734 -0.082679 0.280775 0.124 Uiso 1 1 calc R U . . .
C111 C 0.9943(4) -0.1131(3) 0.2575(8) 0.164(13) Uani 1 1 d D . . . .
H11C H 1.020326 -0.104435 0.240157 0.197 Uiso 1 1 calc R U . . .
H11D H 1.003701 -0.121281 0.288703 0.197 Uiso 1 1 calc R U . . .
C112 C 0.9743(5) -0.1519(4) 0.2334(6) 0.187(16) Uani 1 1 d D . . . .
H11E H 0.998259 -0.170289 0.223476 0.224 Uiso 1 1 calc R U . . .
H11F H 0.959167 -0.142365 0.205282 0.224 Uiso 1 1 calc R U . . .
C113 C 0.9418(5) -0.1783(4) 0.2625(6) 0.227(18) Uani 1 1 d D U . . .
H11G H 0.957430 -0.189934 0.289378 0.272 Uiso 1 1 calc R U . . .
H11H H 0.918859 -0.159737 0.274350 0.272 Uiso 1 1 calc R U . . .
C114 C 0.9202(7) -0.2149(5) 0.2357(9) 0.27(2) Uani 1 1 d D U . . .
H11I H 0.900439 -0.229919 0.256124 0.400 Uiso 1 1 calc R U . . .
H11J H 0.903987 -0.203744 0.209495 0.400 Uiso 1 1 calc R U . . .
H11K H 0.942608 -0.233981 0.224543 0.400 Uiso 1 1 calc R U . . .
C115 C 0.9255(3) -0.0167(5) 0.3369(4) 0.080(5) Uani 1 1 d D . . . .
H11L H 0.905850 -0.035671 0.320070 0.096 Uiso 1 1 calc R U . . .
H11M H 0.907849 0.007059 0.347660 0.096 Uiso 1 1 calc R U . . .
C116 C 0.9419(4) -0.0402(4) 0.3800(4) 0.101(6) Uani 1 1 d D . . . .
H11N H 0.950723 -0.019741 0.403574 0.121 Uiso 1 1 calc R U . . .
H11O H 0.967748 -0.056807 0.371594 0.121 Uiso 1 1 calc R U . . .
C117 C 0.9067(5) -0.0700(3) 0.4008(5) 0.123(8) Uani 1 1 d D . . . .
H11P H 0.912569 -0.073545 0.434032 0.147 Uiso 1 1 calc R U . . .
H11Q H 0.878007 -0.056517 0.397783 0.147 Uiso 1 1 calc R U . . .
C118 C 0.9046(7) -0.1138(3) 0.3780(7) 0.174(14) Uani 1 1 d D . . . .
H11R H 0.934201 -0.125530 0.377413 0.209 Uiso 1 1 calc R U . . .
H11S H 0.895185 -0.110248 0.345702 0.209 Uiso 1 1 calc R U . . .
C119 C 0.8739(7) -0.1461(4) 0.4016(7) 0.226(18) Uani 1 1 d D U . . .
H11T H 0.884974 -0.151972 0.432853 0.272 Uiso 1 1 calc R U . . .
H11U H 0.844857 -0.133481 0.404890 0.272 Uiso 1 1 calc R U . . .
C120 C 0.8692(10) -0.1882(4) 0.3752(9) 0.26(2) Uani 1 1 d D U . . .
H12A H 0.849608 -0.206629 0.392140 0.396 Uiso 1 1 calc R U . . .
H12B H 0.857486 -0.182953 0.344493 0.396 Uiso 1 1 calc R U . . .
H12C H 0.897664 -0.201472 0.372499 0.396 Uiso 1 1 calc R U . . .
N3 N 0.2863(2) 1.0018(2) 0.5672(3) 0.118(5) Uani 1 1 d D . . . .
C121 C 0.2989(9) 1.0415(3) 0.5397(4) 0.128(10) Uani 1 1 d D . . . .
H12D H 0.326846 1.036016 0.524116 0.154 Uiso 1 1 calc R U . . .
H12E H 0.276970 1.045802 0.515373 0.154 Uiso 1 1 calc R U . . .
C122 C 0.3035(9) 1.0825(3) 0.5665(4) 0.111(8) Uani 1 1 d D . . . .
H12F H 0.324063 1.078254 0.592146 0.134 Uiso 1 1 calc R U . . .
H12G H 0.275039 1.089777 0.580012 0.134 Uiso 1 1 calc R U . . .
C123 C 0.3195(9) 1.1196(3) 0.5363(5) 0.127(10) Uani 1 1 d D . . . .
H12H H 0.301177 1.120989 0.508457 0.152 Uiso 1 1 calc R U . . .
H12I H 0.349416 1.113504 0.526168 0.152 Uiso 1 1 calc R U . . .
C124 C 0.3192(10) 1.1635(3) 0.5599(5) 0.139(10) Uani 1 1 d D . . . .
H12J H 0.338698 1.161799 0.586806 0.167 Uiso 1 1 calc R U . . .
H12K H 0.289636 1.168001 0.572000 0.167 Uiso 1 1 calc R U . . .
C125 C 0.3320(7) 1.2040(4) 0.5326(5) 0.197(18) Uani 1 1 d D . . . .
H12L H 0.362527 1.200732 0.522879 0.237 Uiso 1 1 calc R U . . .
H12M H 0.331204 1.227468 0.554641 0.237 Uiso 1 1 calc R U . . .
C126 C 0.3051(9) 1.2177(9) 0.4886(6) 0.21(2) Uani 1 1 d D . . . .
H12N H 0.317420 1.243410 0.475929 0.308 Uiso 1 1 calc R U . . .
H12O H 0.306427 1.195693 0.465349 0.308 Uiso 1 1 calc R U . . .
H12P H 0.274913 1.222593 0.497304 0.308 Uiso 1 1 calc R U . . .
C127 C 0.2454(3) 1.0084(8) 0.5971(4) 0.105(6) Uani 1 1 d D U . . .
H12Q H 0.241051 0.983017 0.615866 0.126 Uiso 1 1 calc R U . . .
H12R H 0.251212 1.031597 0.618588 0.126 Uiso 1 1 calc R U . . .
C128 C 0.2027(3) 1.0178(8) 0.5721(4) 0.136(9) Uani 1 1 d D U . . .
H12S H 0.196588 0.995117 0.549975 0.164 Uiso 1 1 calc R U . . .
H12T H 0.205897 1.043962 0.554453 0.164 Uiso 1 1 calc R U . . .
C129 C 0.1638(4) 1.0221(4) 0.6061(5) 0.153(10) Uani 1 1 d D U . . .
H12U H 0.162184 0.996494 0.624956 0.183 Uiso 1 1 calc R U . . .
H12V H 0.136781 1.023823 0.587918 0.183 Uiso 1 1 calc R U . . .
C130 C 0.1657(8) 1.0606(3) 0.6392(4) 0.213(14) Uani 1 1 d D U . . .
H13A H 0.196151 1.063390 0.649484 0.255 Uiso 1 1 calc R U . . .
H13B H 0.148488 1.053421 0.666766 0.255 Uiso 1 1 calc R U . . .
C131 C 0.1505(8) 1.1050(4) 0.6230(5) 0.41(3) Uani 1 1 d D U . . .
H13C H 0.155488 1.124371 0.648892 0.487 Uiso 1 1 calc R U . . .
H13D H 0.118827 1.103517 0.618242 0.487 Uiso 1 1 calc R U . . .
C132 C 0.1708(13) 1.1258(8) 0.5783(7) 0.62(6) Uani 1 1 d D U . . .
H13E H 0.157643 1.153167 0.573397 0.931 Uiso 1 1 calc R U . . .
H13F H 0.202100 1.129002 0.582463 0.931 Uiso 1 1 calc R U . . .
H13G H 0.165207 1.108017 0.551619 0.931 Uiso 1 1 calc R U . . .
C133 C 0.2814(9) 0.9639(3) 0.5344(4) 0.113(7) Uani 1 1 d D . . . .
H13H H 0.257797 0.970235 0.512505 0.135 Uiso 1 1 calc R U . . .
H13I H 0.308402 0.961517 0.516330 0.135 Uiso 1 1 calc R U . . .
C134 C 0.2720(10) 0.9212(3) 0.5556(4) 0.136(12) Uani 1 1 d D . . . .
H13J H 0.241458 0.920427 0.565809 0.164 Uiso 1 1 calc R U . . .
H13K H 0.290434 0.917557 0.583183 0.164 Uiso 1 1 calc R U . . .
C135 C 0.2802(9) 0.8839(3) 0.5221(5) 0.122(8) Uani 1 1 d D . . . .
H13L H 0.311023 0.884263 0.512947 0.146 Uiso 1 1 calc R U . . .
H13M H 0.262733 0.888394 0.494051 0.146 Uiso 1 1 calc R U . . .
C136 C 0.2693(8) 0.8396(3) 0.5417(6) 0.157(13) Uani 1 1 d D . . . .
H13N H 0.237989 0.839516 0.548756 0.188 Uiso 1 1 calc R U . . .
H13O H 0.284647 0.837118 0.571419 0.188 Uiso 1 1 calc R U . . .
C137 C 0.2789(12) 0.7985(3) 0.5142(7) 0.199(18) Uani 1 1 d D . . . .
H13P H 0.310204 0.798237 0.507130 0.239 Uiso 1 1 calc R U . . .
H13Q H 0.263464 0.800626 0.484451 0.239 Uiso 1 1 calc R U . . .
C138 C 0.2672(12) 0.7543(4) 0.5356(11) 0.23(2) Uani 1 1 d D . . . .
H13R H 0.275324 0.732296 0.513928 0.340 Uiso 1 1 calc R U . . .
H13S H 0.283092 0.750490 0.564445 0.340 Uiso 1 1 calc R U . . .
H13T H 0.236058 0.752895 0.541623 0.340 Uiso 1 1 calc R U . . .
C139 C 0.3219(3) 0.9944(7) 0.6039(4) 0.124(8) Uani 1 1 d D . . . .
H13U H 0.323223 1.019176 0.624008 0.148 Uiso 1 1 calc R U . . .
H13V H 0.312915 0.970520 0.623214 0.148 Uiso 1 1 calc R U . . .
C140 C 0.3676(3) 0.9856(8) 0.5856(4) 0.134(10) Uani 1 1 d D . . . .
H14A H 0.379817 1.011585 0.572565 0.161 Uiso 1 1 calc R U . . .
H14B H 0.365917 0.964816 0.560556 0.161 Uiso 1 1 calc R U . . .
C141 C 0.3983(3) 0.9691(8) 0.6242(5) 0.137(10) Uani 1 1 d D . . . .
H14C H 0.385012 0.943975 0.638094 0.165 Uiso 1 1 calc R U . . .
H14D H 0.400432 0.990471 0.648600 0.165 Uiso 1 1 calc R U . . .
C142 C 0.4451(3) 0.9578(10) 0.6077(5) 0.20(2) Uani 1 1 d D . . . .
H14E H 0.453816 0.979355 0.585228 0.241 Uiso 1 1 calc R U . . .
H14F H 0.442908 0.931264 0.590440 0.241 Uiso 1 1 calc R U . . .
C143 C 0.4837(4) 0.9527(9) 0.6425(6) 0.28(3) Uani 1 1 d D . . . .
H14G H 0.471705 0.940704 0.671066 0.337 Uiso 1 1 calc R U . . .
H14H H 0.494095 0.981054 0.650137 0.337 Uiso 1 1 calc R U . . .
C144 C 0.5249(5) 0.9258(8) 0.6287(14) 0.32(3) Uani 1 1 d D U . . .
H14I H 0.545676 0.925886 0.654128 0.475 Uiso 1 1 calc R U . . .
H14J H 0.515882 0.897095 0.622321 0.475 Uiso 1 1 calc R U . . .
H14K H 0.538403 0.937684 0.601268 0.475 Uiso 1 1 calc R U . . .
N4 N 0.40666(19) 0.73324(19) 0.73179(19) 0.206(10) Uani 1 1 d D U . . .
C145 C 0.4042(3) 0.6906(2) 0.7562(3) 0.273(19) Uani 1 1 d D U . . .
H14L H 0.401937 0.669795 0.731180 0.327 Uiso 1 1 calc R U . . .
H14M H 0.433133 0.686422 0.770124 0.327 Uiso 1 1 calc R U . . .
C146 C 0.3722(3) 0.6763(2) 0.7926(3) 0.191(14) Uani 1 1 d D U . . .
H14N H 0.343917 0.682607 0.778082 0.229 Uiso 1 1 calc R U . . .
H14O H 0.375616 0.697721 0.816805 0.229 Uiso 1 1 calc R U . . .
C147 C 0.3617(2) 0.6352(2) 0.8218(3) 0.203(15) Uani 1 1 d D U . . .
H14P H 0.372954 0.612435 0.802133 0.244 Uiso 1 1 calc R U . . .
H14Q H 0.382174 0.636920 0.847921 0.244 Uiso 1 1 calc R U . . .
C148 C 0.3206(2) 0.6160(2) 0.8436(3) 0.215(16) Uani 1 1 d D U . . .
H14R H 0.305228 0.637372 0.861876 0.259 Uiso 1 1 calc R U . . .
H14S H 0.300891 0.606062 0.819166 0.259 Uiso 1 1 calc R U . . .
C149 C 0.3335(2) 0.5799(2) 0.8744(3) 0.202(15) Uani 1 1 d D U . . .
H14T H 0.348978 0.589941 0.902027 0.242 Uiso 1 1 calc R U . . .
H14U H 0.352227 0.560013 0.857721 0.242 Uiso 1 1 calc R U . . .
C150 C 0.2904(3) 0.5596(4) 0.8875(6) 0.30(2) Uani 1 1 d D U . . .
H15A H 0.295796 0.535727 0.907657 0.456 Uiso 1 1 calc R U . . .
H15B H 0.272240 0.579930 0.903676 0.456 Uiso 1 1 calc R U . . .
H15C H 0.275466 0.550214 0.859683 0.456 Uiso 1 1 calc R U . . .
C151 C 0.4064(7) 0.7669(5) 0.7698(4) 0.208(15) Uani 1 1 d D U . . .
H15D H 0.412236 0.793446 0.753803 0.249 Uiso 1 1 calc R U . . .
H15E H 0.376004 0.768439 0.780442 0.249 Uiso 1 1 calc R U . . .
C152 C 0.4337(7) 0.7683(6) 0.8134(4) 0.29(3) Uani 1 1 d D U . . .
H15F H 0.463337 0.763409 0.801701 0.346 Uiso 1 1 calc R U . . .
H15G H 0.425581 0.742201 0.829262 0.346 Uiso 1 1 calc R U . . .
C153 C 0.4414(7) 0.8001(6) 0.8552(4) 0.30(3) Uani 1 1 d D U . . .
H15H H 0.463660 0.819418 0.843094 0.363 Uiso 1 1 calc R U . . .
H15I H 0.414339 0.816509 0.856120 0.363 Uiso 1 1 calc R U . . .
C154 C 0.4538(4) 0.7955(13) 0.9065(4) 0.34(3) Uani 1 1 d D U . . .
H15J H 0.439076 0.817230 0.924900 0.405 Uiso 1 1 calc R U . . .
H15K H 0.444338 0.767922 0.918047 0.405 Uiso 1 1 calc R U . . .
C155 C 0.5025(4) 0.800(2) 0.9115(5) 0.32(3) Uani 1 1 d D U . . .
H15L H 0.513244 0.824295 0.894451 0.388 Uiso 1 1 calc R U . . .
H15M H 0.517433 0.774543 0.899975 0.388 Uiso 1 1 calc R U . . .
C156 C 0.5094(8) 0.8050(17) 0.9633(5) 0.31(3) Uani 1 1 d D U . . .
H15N H 0.540398 0.807967 0.969613 0.468 Uiso 1 1 calc R U . . .
H15O H 0.494074 0.829858 0.973916 0.468 Uiso 1 1 calc R U . . .
H15P H 0.498233 0.780464 0.979401 0.468 Uiso 1 1 calc R U . . .
C157 C 0.3682(4) 0.7402(7) 0.6987(4) 0.35(2) Uani 1 1 d D U . . .
H15Q H 0.359873 0.712115 0.687923 0.415 Uiso 1 1 calc R U . . .
H15R H 0.344060 0.749894 0.718432 0.415 Uiso 1 1 calc R U . . .
C158 C 0.3666(6) 0.7678(6) 0.6562(4) 0.43(3) Uani 1 1 d D U . . .
H15S H 0.371029 0.796002 0.669041 0.514 Uiso 1 1 calc R U . . .
H15T H 0.335635 0.766832 0.647482 0.514 Uiso 1 1 calc R U . . .
C159 C 0.3907(6) 0.7704(5) 0.6073(4) 0.58(4) Uani 1 1 d D U . . .
H15U H 0.404642 0.742809 0.604385 0.697 Uiso 1 1 calc R U . . .
H15V H 0.366476 0.770016 0.584975 0.697 Uiso 1 1 calc R U . . .
C160 C 0.4238(5) 0.8003(4) 0.5848(8) 0.57(3) Uani 1 1 d D U . . .
H16A H 0.453552 0.791853 0.593316 0.682 Uiso 1 1 calc R U . . .
H16B H 0.421174 0.798931 0.550927 0.682 Uiso 1 1 calc R U . . .
C161 C 0.4152(5) 0.8444(4) 0.6012(11) 0.63(4) Uani 1 1 d D U . . .
H16C H 0.434603 0.864421 0.585551 0.757 Uiso 1 1 calc R U . . .
H16D H 0.419484 0.846694 0.634800 0.757 Uiso 1 1 calc R U . . .
C162 C 0.3679(5) 0.8524(6) 0.5883(11) 0.41(3) Uani 1 1 d D U . . .
H16E H 0.359653 0.880518 0.597788 0.620 Uiso 1 1 calc R U . . .
H16F H 0.364376 0.849620 0.554955 0.620 Uiso 1 1 calc R U . . .
H16G H 0.349364 0.832018 0.603859 0.620 Uiso 1 1 calc R U . . .
C163 C 0.4498(2) 0.7312(3) 0.7050(4) 0.33(2) Uani 1 1 d D U . . .
H16H H 0.442239 0.738084 0.672832 0.399 Uiso 1 1 calc R U . . .
H16I H 0.467108 0.754984 0.716486 0.399 Uiso 1 1 calc R U . . .
C164 C 0.4815(3) 0.6951(3) 0.7017(3) 0.41(3) Uani 1 1 d D U . . .
H16J H 0.504535 0.706560 0.681822 0.496 Uiso 1 1 calc R U . . .
H16K H 0.465692 0.675071 0.682002 0.496 Uiso 1 1 calc R U . . .
C165 C 0.5080(3) 0.6650(3) 0.7356(3) 0.45(3) Uani 1 1 d D U . . .
H16L H 0.486641 0.643136 0.743510 0.538 Uiso 1 1 calc R U . . .
H16M H 0.528998 0.651249 0.714901 0.538 Uiso 1 1 calc R U . . .
C166 C 0.5338(2) 0.6708(4) 0.7807(2) 0.46(3) Uani 1 1 d D U . . .
H16N H 0.539785 0.700734 0.785719 0.555 Uiso 1 1 calc R U . . .
H16O H 0.516557 0.660459 0.807033 0.555 Uiso 1 1 calc R U . . .
C167 C 0.5760(2) 0.6469(3) 0.7776(4) 0.54(4) Uani 1 1 d D U . . .
H16P H 0.571564 0.619431 0.762901 0.644 Uiso 1 1 calc R U . . .
H16Q H 0.588749 0.642655 0.808463 0.644 Uiso 1 1 calc R U . . .
C168 C 0.6052(3) 0.6746(4) 0.7480(5) 0.71(6) Uani 1 1 d D U . . .
H16R H 0.633469 0.661262 0.744224 1.060 Uiso 1 1 calc R U . . .
H16S H 0.591824 0.678600 0.717756 1.060 Uiso 1 1 calc R U . . .
H16T H 0.608888 0.701661 0.762998 1.060 Uiso 1 1 calc R U . . .
N5 N 0.2156(3) 0.4892(2) 0.6917(3) 0.145(7) Uani 1 1 d D U . . .
C169 C 0.2514(5) 0.5145(4) 0.6680(7) 0.244(17) Uani 1 1 d D U . . .
H16U H 0.271703 0.520716 0.693402 0.293 Uiso 1 1 calc R U . . .
H16V H 0.266371 0.493449 0.648890 0.293 Uiso 1 1 calc R U . . .
C170 C 0.2535(5) 0.5528(4) 0.6391(6) 0.25(2) Uani 1 1 d D U . . .
H17A H 0.230906 0.571569 0.651493 0.300 Uiso 1 1 calc R U . . .
H17B H 0.243307 0.544206 0.608271 0.300 Uiso 1 1 calc R U . . .
C171 C 0.2920(5) 0.5801(5) 0.6305(4) 0.240(18) Uani 1 1 d D U . . .
H17C H 0.317460 0.561747 0.634946 0.288 Uiso 1 1 calc R U . . .
H17D H 0.292495 0.599985 0.656508 0.288 Uiso 1 1 calc R U . . .
C172 C 0.3026(10) 0.6062(5) 0.5878(4) 0.28(2) Uani 1 1 d D U . . .
H17E H 0.279768 0.627540 0.583830 0.333 Uiso 1 1 calc R U . . .
H17F H 0.330291 0.620999 0.593035 0.333 Uiso 1 1 calc R U . . .
C173 C 0.306(2) 0.5812(5) 0.5439(4) 0.35(3) Uani 1 1 d D U . . .
H17G H 0.282150 0.560921 0.541862 0.417 Uiso 1 1 calc R U . . .
H17H H 0.333869 0.565666 0.543338 0.417 Uiso 1 1 calc R U . . .
C174 C 0.3042(10) 0.6113(7) 0.5037(5) 0.38(4) Uani 1 1 d D U . . .
H17I H 0.306504 0.595786 0.474785 0.564 Uiso 1 1 calc R U . . .
H17J H 0.276706 0.626421 0.504415 0.564 Uiso 1 1 calc R U . . .
H17K H 0.328224 0.631147 0.505885 0.564 Uiso 1 1 calc R U . . .
C175 C 0.1894(6) 0.5234(4) 0.7156(5) 0.203(15) Uani 1 1 d D U . . .
H17L H 0.176326 0.538633 0.689477 0.244 Uiso 1 1 calc R U . . .
H17M H 0.165146 0.507696 0.729558 0.244 Uiso 1 1 calc R U . . .
C176 C 0.1972(5) 0.5572(5) 0.7499(5) 0.27(2) Uani 1 1 d D U . . .
H17N H 0.208485 0.581129 0.732077 0.324 Uiso 1 1 calc R U . . .
H17O H 0.221429 0.547413 0.769295 0.324 Uiso 1 1 calc R U . . .
C177 C 0.1645(6) 0.5751(4) 0.7825(5) 0.23(2) Uani 1 1 d D U . . .
H17P H 0.159298 0.552832 0.805281 0.278 Uiso 1 1 calc R U . . .
H17Q H 0.137544 0.577314 0.764283 0.278 Uiso 1 1 calc R U . . .
C178 C 0.1663(5) 0.6154(4) 0.8107(6) 0.192(15) Uani 1 1 d D U . . .
H17R H 0.191892 0.614353 0.831125 0.230 Uiso 1 1 calc R U . . .
H17S H 0.170171 0.639194 0.789501 0.230 Uiso 1 1 calc R U . . .
C179 C 0.1264(5) 0.6230(4) 0.8397(7) 0.176(13) Uani 1 1 d D U . . .
H17T H 0.128542 0.607430 0.868997 0.212 Uiso 1 1 calc R U . . .
H17U H 0.100238 0.613502 0.823190 0.212 Uiso 1 1 calc R U . . .
C180 C 0.1235(12) 0.6694(4) 0.8493(13) 0.25(2) Uani 1 1 d D U . . .
H18A H 0.097859 0.675059 0.868053 0.372 Uiso 1 1 calc R U . . .
H18B H 0.149464 0.678456 0.865761 0.372 Uiso 1 1 calc R U . . .
H18C H 0.121269 0.684505 0.820131 0.372 Uiso 1 1 calc R U . . .
C181 C 0.2346(6) 0.4572(4) 0.7252(6) 0.184(13) Uani 1 1 d D U . . .
H18D H 0.263983 0.452414 0.712737 0.221 Uiso 1 1 calc R U . . .
H18E H 0.239066 0.473734 0.753497 0.221 Uiso 1 1 calc R U . . .
C182 C 0.2224(6) 0.4155(4) 0.7434(6) 0.29(2) Uani 1 1 d D U . . .
H18F H 0.216627 0.398166 0.715913 0.344 Uiso 1 1 calc R U . . .
H18G H 0.194068 0.419537 0.758595 0.344 Uiso 1 1 calc R U . . .
C183 C 0.2478(7) 0.3881(3) 0.7752(6) 0.29(2) Uani 1 1 d D U . . .
H18H H 0.244113 0.400602 0.806079 0.353 Uiso 1 1 calc R U . . .
H18I H 0.278487 0.392650 0.766815 0.353 Uiso 1 1 calc R U . . .
C184 C 0.2434(8) 0.3410(3) 0.7825(5) 0.37(3) Uani 1 1 d D U . . .
H18J H 0.229386 0.328702 0.755111 0.443 Uiso 1 1 calc R U . . .
H18K H 0.272755 0.328779 0.784985 0.443 Uiso 1 1 calc R U . . .
C185 C 0.2177(6) 0.3287(5) 0.8247(6) 0.48(4) Uani 1 1 d D U . . .
H18L H 0.188040 0.320313 0.815770 0.580 Uiso 1 1 calc R U . . .
H18M H 0.215641 0.352500 0.846188 0.580 Uiso 1 1 calc R U . . .
C186 C 0.2409(10) 0.2925(6) 0.8476(8) 0.48(5) Uani 1 1 d D U . . .
H18N H 0.224836 0.283948 0.875103 0.718 Uiso 1 1 calc R U . . .
H18O H 0.242653 0.269068 0.826159 0.718 Uiso 1 1 calc R U . . .
H18P H 0.270146 0.301129 0.856457 0.718 Uiso 1 1 calc R U . . .
C187 C 0.1858(7) 0.4692(4) 0.6557(6) 0.217(15) Uani 1 1 d D U . . .
H18Q H 0.156814 0.479711 0.664278 0.260 Uiso 1 1 calc R U . . .
H18R H 0.193428 0.484089 0.627071 0.260 Uiso 1 1 calc R U . . .
C188 C 0.1767(6) 0.4261(4) 0.6395(5) 0.224(18) Uani 1 1 d D U . . .
H18S H 0.166962 0.410804 0.667114 0.269 Uiso 1 1 calc R U . . .
H18T H 0.205372 0.414340 0.631489 0.269 Uiso 1 1 calc R U . . .
C189 C 0.1471(6) 0.4121(4) 0.6018(6) 0.222(18) Uani 1 1 d D U . . .
H18U H 0.162082 0.419511 0.572824 0.267 Uiso 1 1 calc R U . . .
H18V H 0.121563 0.430532 0.603712 0.267 Uiso 1 1 calc R U . . .
C190 C 0.1289(8) 0.3682(4) 0.5939(5) 0.28(2) Uani 1 1 d D U . . .
H19A H 0.151388 0.347534 0.602216 0.337 Uiso 1 1 calc R U . . .
H19B H 0.104016 0.363889 0.614780 0.337 Uiso 1 1 calc R U . . .
C191 C 0.1143(10) 0.3598(4) 0.5451(5) 0.30(2) Uani 1 1 d D U . . .
H19C H 0.131444 0.376823 0.523293 0.357 Uiso 1 1 calc R U . . .
H19D H 0.083404 0.367168 0.541489 0.357 Uiso 1 1 calc R U . . .
C192 C 0.1211(18) 0.3138(5) 0.5354(10) 0.48(5) Uani 1 1 d D U . . .
H19E H 0.111864 0.307540 0.503927 0.719 Uiso 1 1 calc R U . . .
H19F H 0.151771 0.306901 0.538948 0.719 Uiso 1 1 calc R U . . .
H19G H 0.103926 0.297285 0.557070 0.719 Uiso 1 1 calc R U . . .
N6 N 0.1521(2) 0.2214(2) 0.2479(3) 0.152(7) Uani 1 1 d D U . . .
C193 C 0.1434(4) 0.1765(4) 0.2287(8) 0.175(11) Uani 1 1 d D U . . .
H19H H 0.164145 0.171705 0.203270 0.210 Uiso 1 1 calc R U . . .
H19I H 0.150885 0.156492 0.253348 0.210 Uiso 1 1 calc R U . . .
C194 C 0.0999(4) 0.1652(4) 0.2115(6) 0.26(2) Uani 1 1 d D U . . .
H19J H 0.090589 0.187763 0.190568 0.317 Uiso 1 1 calc R U . . .
H19K H 0.080080 0.165752 0.238210 0.317 Uiso 1 1 calc R U . . .
C195 C 0.0924(6) 0.1237(4) 0.1863(5) 0.26(2) Uani 1 1 d D U . . .
H19L H 0.120491 0.109592 0.181398 0.318 Uiso 1 1 calc R U . . .
H19M H 0.074129 0.105359 0.205545 0.318 Uiso 1 1 calc R U . . .
C196 C 0.0702(6) 0.1305(5) 0.1397(5) 0.27(2) Uani 1 1 d D U . . .
H19N H 0.091769 0.132344 0.114612 0.320 Uiso 1 1 calc R U . . .
H19O H 0.052588 0.156253 0.139926 0.320 Uiso 1 1 calc R U . . .
C197 C 0.0415(7) 0.0918(6) 0.1341(5) 0.28(2) Uani 1 1 d D U . . .
H19P H 0.013882 0.094604 0.151078 0.330 Uiso 1 1 calc R U . . .
H19Q H 0.056543 0.066143 0.144025 0.330 Uiso 1 1 calc R U . . .
C198 C 0.0344(14) 0.0929(12) 0.0805(5) 0.28(3) Uani 1 1 d D U . . .
H19R H 0.016130 0.069392 0.071359 0.418 Uiso 1 1 calc R U . . .
H19S H 0.020246 0.119036 0.071947 0.418 Uiso 1 1 calc R U . . .
H19T H 0.062443 0.090884 0.064971 0.418 Uiso 1 1 calc R U . . .
C199 C 0.1145(5) 0.2416(5) 0.2768(5) 0.152(10) Uani 1 1 d D U . . .
H19U H 0.125103 0.268900 0.287889 0.183 Uiso 1 1 calc R U . . .
H19V H 0.090409 0.247310 0.255334 0.183 Uiso 1 1 calc R U . . .
C200 C 0.0961(5) 0.2195(5) 0.3168(5) 0.196(14) Uani 1 1 d D U . . .
H20A H 0.119358 0.217069 0.340091 0.235 Uiso 1 1 calc R U . . .
H20B H 0.089081 0.190846 0.306709 0.235 Uiso 1 1 calc R U . . .
C201 C 0.0558(4) 0.2368(5) 0.3415(5) 0.219(16) Uani 1 1 d D U . . .
H20C H 0.034340 0.245908 0.318341 0.263 Uiso 1 1 calc R U . . .
H20D H 0.042405 0.214409 0.360117 0.263 Uiso 1 1 calc R U . . .
C202 C 0.0671(5) 0.2736(5) 0.3729(6) 0.26(2) Uani 1 1 d D U . . .
H20E H 0.075097 0.298398 0.354614 0.312 Uiso 1 1 calc R U . . .
H20F H 0.091275 0.266447 0.393734 0.312 Uiso 1 1 calc R U . . .
C203 C 0.0251(6) 0.2811(4) 0.4000(7) 0.221(16) Uani 1 1 d D U . . .
H20G H 0.027314 0.270828 0.431944 0.265 Uiso 1 1 calc R U . . .
H20H H -0.000197 0.268131 0.384759 0.265 Uiso 1 1 calc R U . . .
C204 C 0.0231(11) 0.3300(4) 0.398(2) 0.44(5) Uani 1 1 d D U . . .
H20I H -0.002751 0.339753 0.414183 0.657 Uiso 1 1 calc R U . . .
H20J H 0.048954 0.341680 0.412425 0.657 Uiso 1 1 calc R U . . .
H20K H 0.021737 0.339012 0.365744 0.657 Uiso 1 1 calc R U . . .
C205 C 0.1575(4) 0.2502(5) 0.2046(5) 0.226(15) Uani 1 1 d D U . . .
H20L H 0.153513 0.232287 0.177151 0.271 Uiso 1 1 calc R U . . .
H20M H 0.133061 0.270127 0.204835 0.271 Uiso 1 1 calc R U . . .
C206 C 0.1974(4) 0.2745(5) 0.1972(4) 0.25(2) Uani 1 1 d D U . . .
H20N H 0.222057 0.256052 0.204544 0.300 Uiso 1 1 calc R U . . .
H20O H 0.197521 0.297142 0.220314 0.300 Uiso 1 1 calc R U . . .
C207 C 0.2068(5) 0.2946(5) 0.1501(4) 0.229(17) Uani 1 1 d D U . . .
H20P H 0.179205 0.298699 0.133400 0.275 Uiso 1 1 calc R U . . .
H20Q H 0.220192 0.322207 0.154839 0.275 Uiso 1 1 calc R U . . .
C208 C 0.2371(4) 0.2675(7) 0.1210(5) 0.31(2) Uani 1 1 d D U . . .
H20R H 0.236690 0.276331 0.088382 0.373 Uiso 1 1 calc R U . . .
H20S H 0.228796 0.237752 0.122818 0.373 Uiso 1 1 calc R U . . .
C209 C 0.2817(4) 0.2749(9) 0.1427(6) 0.28(2) Uani 1 1 d D U . . .
H20T H 0.284077 0.261979 0.173455 0.340 Uiso 1 1 calc R U . . .
H20U H 0.288665 0.304934 0.144868 0.340 Uiso 1 1 calc R U . . .
C210 C 0.3111(6) 0.2521(9) 0.1063(8) 0.46(5) Uani 1 1 d D U . . .
H21A H 0.341440 0.254227 0.115599 0.689 Uiso 1 1 calc R U . . .
H21B H 0.302716 0.222761 0.104418 0.689 Uiso 1 1 calc R U . . .
H21C H 0.307255 0.265251 0.076140 0.689 Uiso 1 1 calc R U . . .
C211 C 0.1943(4) 0.2138(7) 0.2769(6) 0.222(15) Uani 1 1 d D U . . .
H21D H 0.207046 0.241410 0.283675 0.267 Uiso 1 1 calc R U . . .
H21E H 0.185284 0.201656 0.306662 0.267 Uiso 1 1 calc R U . . .
C212 C 0.2292(3) 0.1872(5) 0.2582(8) 0.30(3) Uani 1 1 d D U . . .
H21F H 0.231449 0.193248 0.224873 0.365 Uiso 1 1 calc R U . . .
H21G H 0.219628 0.157943 0.261085 0.365 Uiso 1 1 calc R U . . .
C213 C 0.2753(4) 0.1900(5) 0.2784(8) 0.35(3) Uani 1 1 d D U . . .
H21H H 0.292165 0.210895 0.260984 0.417 Uiso 1 1 calc R U . . .
H21I H 0.273566 0.199320 0.310724 0.417 Uiso 1 1 calc R U . . .
C214 C 0.2988(4) 0.1479(4) 0.2763(5) 0.32(2) Uani 1 1 d D U . . .
H21J H 0.277934 0.124681 0.273497 0.383 Uiso 1 1 calc R U . . .
H21K H 0.316764 0.143557 0.304082 0.383 Uiso 1 1 calc R U . . .
C215 C 0.3270(5) 0.1517(5) 0.2331(6) 0.52(4) Uani 1 1 d D U . . .
H21L H 0.345150 0.177075 0.233642 0.622 Uiso 1 1 calc R U . . .
H21M H 0.309450 0.151288 0.204638 0.622 Uiso 1 1 calc R U . . .
C216 C 0.3550(6) 0.1110(5) 0.2382(7) 0.66(6) Uani 1 1 d D U . . .
H21N H 0.375256 0.108967 0.212386 0.996 Uiso 1 1 calc R U . . .
H21O H 0.371314 0.112150 0.267100 0.996 Uiso 1 1 calc R U . . .
H21P H 0.335998 0.086640 0.238408 0.996 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W1 O1 1.691(12) . ?
W1 O10 1.884(11) . ?
W1 O11 2.385(10) . ?
W1 O12 1.817(10) . ?
W1 O13 1.978(11) . ?
W1 O14 1.983(12) . ?
W2 O2 1.648(12) . ?
W2 O10 1.911(13) . ?
W2 O11 2.313(9) . ?
W2 O15 1.934(13) . ?
W2 O16 1.950(13) . ?
W2 O17 1.917(12) . ?
W3 O3 1.654(14) . ?
W3 O15 1.889(12) . ?
W3 O18 1.869(13) . ?
W3 O19 2.338(9) . ?
W3 O20 1.980(14) . ?
W3 O21 1.935(16) . ?
W4 O4 1.679(11) . ?
W4 O18 1.875(13) . ?
W4 O19 2.332(9) . ?
W4 O22 1.889(12) . ?
W4 O23 1.962(13) . ?
W4 O24 1.955(14) . ?
W5 O5 1.656(10) . ?
W5 O22 1.918(13) . ?
W5 O25 1.952(12) . ?
W5 O26 2.309(9) . ?
W5 O27 1.900(10) . ?
W5 O28 1.974(11) . ?
W6 O6 1.700(13) . ?
W6 O12 1.901(10) . ?
W6 O25 1.879(11) . ?
W6 O26 2.408(10) . ?
W6 O29 1.880(11) . ?
W6 O30 1.963(12) . ?
W7 O7 1.657(11) . ?
W7 O16 1.913(12) . ?
W7 O20 1.933(14) . ?
W7 O31 1.913(10) . ?
W7 O32 2.298(8) . ?
W7 O33 1.958(14) . ?
W8 O8 1.716(11) . ?
W8 O23 1.986(14) . ?
W8 O27 1.849(9) . ?
W8 O31 1.857(10) . ?
W8 O32 2.375(8) . ?
W8 O34 1.945(12) . ?
W9 O9 1.751(13) . ?
W9 O13 1.876(11) . ?
W9 O29 1.883(11) . ?
W9 O32 2.441(10) . ?
W9 O33 1.888(12) . ?
W9 O34 1.955(9) . ?
P1 O11 1.504(10) . ?
P1 O19 1.540(11) . ?
P1 O26 1.476(10) . ?
P1 O32 1.610(10) . ?
Si1 O14 1.676(13) . ?
Si1 O17 1.603(12) . ?
Si1 O35 1.581(12) . ?
Si1 C1 1.874(18) . ?
Si2 O21 1.588(15) . ?
Si2 O24 1.664(14) . ?
Si2 O36 1.622(13) . ?
Si2 C13 1.92(2) . ?
Si3 O28 1.614(11) . ?
Si3 O30 1.662(13) . ?
Si3 O37 1.629(12) . ?
Si3 C25 1.821(17) . ?
O35 H35 0.8503 . ?
O35 H35A 0.8502 . ?
O36 H36 0.8500 . ?
O36 H36A 0.8500 . ?
O37 H37 0.8497 . ?
O37 H37A 0.8502 . ?
C1 C2 1.42(3) . ?
C1 C6 1.38(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.41(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.35(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.42(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.37(3) . ?
C6 C7 1.54(3) . ?
C7 C8 1.34(3) . ?
C7 C12 1.39(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.45(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.40(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.26(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.42(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.45(3) . ?
C13 C18 1.44(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.41(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.46(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.45(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.46(4) . ?
C18 C19 1.58(4) . ?
C19 C20 1.41(4) . ?
C19 C24 1.39(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.26(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.38(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.43(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.36(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.45(3) . ?
C25 C30 1.44(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.38(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.41(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.33(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.40(3) . ?
C30 C31 1.49(3) . ?
C31 C32 1.47(4) . ?
C31 C36 1.37(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.41(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.39(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.49(4) . ?
C35 H35B 0.9300 . ?
C35 C36 1.38(3) . ?
C36 H36B 0.9300 . ?
W10 O38 1.706(15) . ?
W10 O47 1.866(14) . ?
W10 O48 2.389(9) . ?
W10 O49 1.846(14) . ?
W10 O50 1.975(15) . ?
W10 O51 1.975(13) . ?
W11 O39 1.665(13) . ?
W11 O47 1.958(14) . ?
W11 O48 2.317(10) . ?
W11 O52 1.910(12) . ?
W11 O53 1.949(14) . ?
W11 O54 1.943(11) . ?
W12 O40 1.695(13) . ?
W12 O52 1.894(11) . ?
W12 O55 1.868(12) . ?
W12 O56 2.365(10) . ?
W12 O57 1.967(13) . ?
W12 O58 1.947(11) . ?
W13 O41 1.682(13) . ?
W13 O55 1.877(12) . ?
W13 O56 2.312(8) . ?
W13 O59 1.893(13) . ?
W13 O60 1.948(13) . ?
W13 O61 1.962(12) . ?
W14 O42 1.662(14) . ?
W14 O59 1.921(14) . ?
W14 O62 1.950(15) . ?
W14 O63 2.312(9) . ?
W14 O64 1.876(14) . ?
W14 O65 1.949(14) . ?
W15 O43 1.744(17) . ?
W15 O49 1.869(13) . ?
W15 O62 1.886(14) . ?
W15 O63 2.407(10) . ?
W15 O66 1.856(14) . ?
W15 O67 1.932(16) . ?
W16 O44 1.651(15) . ?
W16 O53 1.926(15) . ?
W16 O57 1.943(13) . ?
W16 O68 1.891(13) . ?
W16 O69 2.330(13) . ?
W16 O70 1.948(15) . ?
W17 O45 1.749(17) . ?
W17 O50 1.869(15) . ?
W17 O66 1.890(15) . ?
W17 O69 2.440(10) . ?
W17 O70 1.878(17) . ?
W17 O71 1.933(14) . ?
W18 O46 1.694(15) . ?
W18 O60 1.978(14) . ?
W18 O64 1.855(14) . ?
W18 O68 1.856(14) . ?
W18 O69 2.389(11) . ?
W18 O71 1.924(16) . ?
P2 O48 1.504(9) . ?
P2 O56 1.551(10) . ?
P2 O63 1.494(11) . ?
P2 O69 1.578(11) . ?
Si4 O51 1.698(14) . ?
Si4 O54 1.578(12) . ?
Si4 O72 1.570(12) . ?
Si4 C37 1.857(18) . ?
Si5 O58 1.556(12) . ?
Si5 O61 1.643(13) . ?
Si5 O73 1.615(12) . ?
Si5 C49 1.923(17) . ?
Si6 O65 1.635(12) . ?
Si6 O67 1.666(17) . ?
Si6 O74 1.637(13) . ?
Si6 C61 1.68(2) . ?
Si6 C61' 1.926(18) . ?
O72 H72 0.9598 . ?
O72 H72A 0.9601 . ?
O73 H73 0.9598 . ?
O73 H73A 0.9600 . ?
O74 H74 0.9601 . ?
O74 H74A 0.9598 . ?
C37 C38 1.42(3) . ?
C37 C42 1.38(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.40(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.34(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.34(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.38(3) . ?
C42 C43 1.50(3) . ?
C42 C43' 1.49(3) . ?
C43 C44 1.40(3) . ?
C43 C48 1.40(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.40(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.37(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.37(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.40(3) . ?
C48 H48 0.9300 . ?
C43' C44' 1.39(2) . ?
C43' C48' 1.40(2) . ?
C44' H44' 0.9300 . ?
C44' C45' 1.41(3) . ?
C45' H45' 0.9300 . ?
C45' C46' 1.37(3) . ?
C46' H46' 0.9300 . ?
C46' C47' 1.37(3) . ?
C47' H47' 0.9300 . ?
C47' C48' 1.40(3) . ?
C48' H48' 0.9300 . ?
C49 C50 1.40(3) . ?
C49 C54 1.44(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.38(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.43(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.35(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.42(3) . ?
C54 C55 1.48(3) . ?
C55 C56 1.42(3) . ?
C55 C60 1.37(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.34(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.34(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.42(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.38(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.42(2) . ?
C61 C66 1.42(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.36(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.46(2) . ?
C64 H64 0.9300 . ?
C64 C65 1.47(2) . ?
C65 H65 0.9300 . ?
C65 C66 1.35(2) . ?
C66 C67 1.61(3) . ?
C67 C68 1.41(2) . ?
C67 C72 1.40(2) . ?
C68 H68 0.9300 . ?
C68 C69 1.36(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.41(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.42(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.36(3) . ?
C72 H72B 0.9300 . ?
C61' C62' 1.41(2) . ?
C61' C66' 1.41(2) . ?
C62' H62' 0.9300 . ?
C62' C63' 1.354(19) . ?
C63' H63' 0.9300 . ?
C63' C64' 1.47(2) . ?
C64' H64' 0.9300 . ?
C64' C65' 1.47(2) . ?
C65' H65' 0.9300 . ?
C65' C66' 1.358(19) . ?
C66' C67' 1.61(3) . ?
C67' C68' 1.41(2) . ?
C67' C72' 1.40(2) . ?
C68' H68' 0.9300 . ?
C68' C69' 1.35(3) . ?
C69' H69' 0.9300 . ?
C69' C70' 1.41(2) . ?
C70' H70' 0.9300 . ?
C70' C71' 1.42(2) . ?
C71' H71' 0.9300 . ?
C71' C72' 1.36(3) . ?
C72' H72' 0.9300 . ?
N1 C73 1.523(9) . ?
N1 C79 1.520(9) . ?
N1 C85 1.520(9) . ?
N1 C91 1.519(9) . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C73 C74 1.509(11) . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C74 C75 1.526(11) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.487(11) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.513(12) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.497(13) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.512(11) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.526(11) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.487(11) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.516(12) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.497(13) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.511(11) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.525(11) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.486(11) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.517(12) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.498(13) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.512(11) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.527(11) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.486(11) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.516(12) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.498(13) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
N2 C97 1.514(8) . ?
N2 C103 1.512(8) . ?
N2 C109 1.513(8) . ?
N2 C115 1.516(8) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.517(10) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.541(10) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.525(11) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C100 C101 1.534(12) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C102 1.527(13) . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C103 H10H 0.9700 . ?
C103 H10I 0.9700 . ?
C103 C104 1.514(10) . ?
C104 H10J 0.9700 . ?
C104 H10K 0.9700 . ?
C104 C105 1.540(10) . ?
C105 H10L 0.9700 . ?
C105 H10M 0.9700 . ?
C105 C106 1.525(11) . ?
C106 H10N 0.9700 . ?
C106 H10O 0.9700 . ?
C106 C107 1.533(12) . ?
C107 H10P 0.9700 . ?
C107 H10Q 0.9700 . ?
C107 C108 1.530(13) . ?
C108 H10R 0.9600 . ?
C108 H10S 0.9600 . ?
C108 H10T 0.9600 . ?
C109 H10U 0.9700 . ?
C109 H10V 0.9700 . ?
C109 C110 1.516(10) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 C111 1.540(10) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C111 C112 1.524(11) . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C112 C113 1.534(12) . ?
C113 H11G 0.9700 . ?
C113 H11H 0.9700 . ?
C113 C114 1.530(13) . ?
C114 H11I 0.9600 . ?
C114 H11J 0.9600 . ?
C114 H11K 0.9600 . ?
C115 H11L 0.9700 . ?
C115 H11M 0.9700 . ?
C115 C116 1.518(10) . ?
C116 H11N 0.9700 . ?
C116 H11O 0.9700 . ?
C116 C117 1.539(10) . ?
C117 H11P 0.9700 . ?
C117 H11Q 0.9700 . ?
C117 C118 1.525(11) . ?
C118 H11R 0.9700 . ?
C118 H11S 0.9700 . ?
C118 C119 1.534(12) . ?
C119 H11T 0.9700 . ?
C119 H11U 0.9700 . ?
C119 C120 1.530(13) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
N3 C121 1.524(8) . ?
N3 C127 1.518(8) . ?
N3 C133 1.523(8) . ?
N3 C139 1.521(8) . ?
C121 H12D 0.9700 . ?
C121 H12E 0.9700 . ?
C121 C122 1.505(10) . ?
C122 H12F 0.9700 . ?
C122 H12G 0.9700 . ?
C122 C123 1.531(11) . ?
C123 H12H 0.9700 . ?
C123 H12I 0.9700 . ?
C123 C124 1.537(10) . ?
C124 H12J 0.9700 . ?
C124 H12K 0.9700 . ?
C124 C125 1.542(12) . ?
C125 H12L 0.9700 . ?
C125 H12M 0.9700 . ?
C125 C126 1.558(13) . ?
C126 H12N 0.9600 . ?
C126 H12O 0.9600 . ?
C126 H12P 0.9600 . ?
C127 H12Q 0.9700 . ?
C127 H12R 0.9700 . ?
C127 C128 1.504(10) . ?
C128 H12S 0.9700 . ?
C128 H12T 0.9700 . ?
C128 C129 1.533(11) . ?
C129 H12U 0.9700 . ?
C129 H12V 0.9700 . ?
C129 C130 1.538(10) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C130 C131 1.541(11) . ?
C131 H13C 0.9700 . ?
C131 H13D 0.9700 . ?
C131 C132 1.559(14) . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C133 H13H 0.9700 . ?
C133 H13I 0.9700 . ?
C133 C134 1.502(10) . ?
C134 H13J 0.9700 . ?
C134 H13K 0.9700 . ?
C134 C135 1.533(11) . ?
C135 H13L 0.9700 . ?
C135 H13M 0.9700 . ?
C135 C136 1.537(10) . ?
C136 H13N 0.9700 . ?
C136 H13O 0.9700 . ?
C136 C137 1.540(12) . ?
C137 H13P 0.9700 . ?
C137 H13Q 0.9700 . ?
C137 C138 1.559(13) . ?
C138 H13R 0.9600 . ?
C138 H13S 0.9600 . ?
C138 H13T 0.9600 . ?
C139 H13U 0.9700 . ?
C139 H13V 0.9700 . ?
C139 C140 1.505(10) . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C140 C141 1.534(11) . ?
C141 H14C 0.9700 . ?
C141 H14D 0.9700 . ?
C141 C142 1.537(10) . ?
C142 H14E 0.9700 . ?
C142 H14F 0.9700 . ?
C142 C143 1.540(12) . ?
C143 H14G 0.9700 . ?
C143 H14H 0.9700 . ?
C143 C144 1.559(14) . ?
C144 H14I 0.9600 . ?
C144 H14J 0.9600 . ?
C144 H14K 0.9600 . ?
N4 C145 1.515(6) . ?
N4 C151 1.515(8) . ?
N4 C157 1.515(8) . ?
N4 C163 1.515(7) . ?
C145 H14L 0.9700 . ?
C145 H14M 0.9700 . ?
C145 C146 1.490(8) . ?
C146 H14N 0.9700 . ?
C146 H14O 0.9700 . ?
C146 C147 1.573(7) . ?
C147 H14P 0.9700 . ?
C147 H14Q 0.9700 . ?
C147 C148 1.517(7) . ?
C148 H14R 0.9700 . ?
C148 H14S 0.9700 . ?
C148 C149 1.487(8) . ?
C149 H14T 0.9700 . ?
C149 H14U 0.9700 . ?
C149 C150 1.501(9) . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C151 H15D 0.9700 . ?
C151 H15E 0.9700 . ?
C151 C152 1.492(10) . ?
C152 H15F 0.9700 . ?
C152 H15G 0.9700 . ?
C152 C153 1.574(9) . ?
C153 H15H 0.9700 . ?
C153 H15I 0.9700 . ?
C153 C154 1.518(9) . ?
C154 H15J 0.9700 . ?
C154 H15K 0.9700 . ?
C154 C155 1.488(10) . ?
C155 H15L 0.9700 . ?
C155 H15M 0.9700 . ?
C155 C156 1.500(10) . ?
C156 H15N 0.9600 . ?
C156 H15O 0.9600 . ?
C156 H15P 0.9600 . ?
C157 H15Q 0.9700 . ?
C157 H15R 0.9700 . ?
C157 C158 1.491(10) . ?
C158 H15S 0.9700 . ?
C158 H15T 0.9700 . ?
C158 C159 1.576(9) . ?
C159 H15U 0.9700 . ?
C159 H15V 0.9700 . ?
C159 C160 1.517(9) . ?
C160 H16A 0.9700 . ?
C160 H16B 0.9700 . ?
C160 C161 1.487(10) . ?
C161 H16C 0.9700 . ?
C161 H16D 0.9700 . ?
C161 C162 1.501(10) . ?
C162 H16E 0.9600 . ?
C162 H16F 0.9600 . ?
C162 H16G 0.9600 . ?
C163 H16H 0.9700 . ?
C163 H16I 0.9700 . ?
C163 C164 1.490(8) . ?
C164 H16J 0.9700 . ?
C164 H16K 0.9700 . ?
C164 C165 1.572(8) . ?
C165 H16L 0.9700 . ?
C165 H16M 0.9700 . ?
C165 C166 1.517(7) . ?
C166 H16N 0.9700 . ?
C166 H16O 0.9700 . ?
C166 C167 1.487(8) . ?
C167 H16P 0.9700 . ?
C167 H16Q 0.9700 . ?
C167 C168 1.501(9) . ?
C168 H16R 0.9600 . ?
C168 H16S 0.9600 . ?
C168 H16T 0.9600 . ?
N5 C169 1.505(10) . ?
N5 C175 1.503(10) . ?
N5 C181 1.502(10) . ?
N5 C187 1.506(10) . ?
C169 H16U 0.9700 . ?
C169 H16V 0.9700 . ?
C169 C170 1.462(10) . ?
C170 H17A 0.9700 . ?
C170 H17B 0.9700 . ?
C170 C171 1.469(11) . ?
C171 H17C 0.9700 . ?
C171 H17D 0.9700 . ?
C171 C172 1.505(11) . ?
C172 H17E 0.9700 . ?
C172 H17F 0.9700 . ?
C172 C173 1.484(12) . ?
C173 H17G 0.9700 . ?
C173 H17H 0.9700 . ?
C173 C174 1.488(13) . ?
C174 H17I 0.9600 . ?
C174 H17J 0.9600 . ?
C174 H17K 0.9600 . ?
C175 H17L 0.9700 . ?
C175 H17M 0.9700 . ?
C175 C176 1.464(10) . ?
C176 H17N 0.9700 . ?
C176 H17O 0.9700 . ?
C176 C177 1.469(11) . ?
C177 H17P 0.9700 . ?
C177 H17Q 0.9700 . ?
C177 C178 1.503(11) . ?
C178 H17R 0.9700 . ?
C178 H17S 0.9700 . ?
C178 C179 1.483(12) . ?
C179 H17T 0.9700 . ?
C179 H17U 0.9700 . ?
C179 C180 1.486(12) . ?
C180 H18A 0.9600 . ?
C180 H18B 0.9600 . ?
C180 H18C 0.9600 . ?
C181 H18D 0.9700 . ?
C181 H18E 0.9700 . ?
C181 C182 1.459(10) . ?
C182 H18F 0.9700 . ?
C182 H18G 0.9700 . ?
C182 C183 1.468(11) . ?
C183 H18H 0.9700 . ?
C183 H18I 0.9700 . ?
C183 C184 1.505(10) . ?
C184 H18J 0.9700 . ?
C184 H18K 0.9700 . ?
C184 C185 1.484(12) . ?
C185 H18L 0.9700 . ?
C185 H18M 0.9700 . ?
C185 C186 1.490(13) . ?
C186 H18N 0.9600 . ?
C186 H18O 0.9600 . ?
C186 H18P 0.9600 . ?
C187 H18Q 0.9700 . ?
C187 H18R 0.9700 . ?
C187 C188 1.459(10) . ?
C188 H18S 0.9700 . ?
C188 H18T 0.9700 . ?
C188 C189 1.467(11) . ?
C189 H18U 0.9700 . ?
C189 H18V 0.9700 . ?
C189 C190 1.505(11) . ?
C190 H19A 0.9700 . ?
C190 H19B 0.9700 . ?
C190 C191 1.483(12) . ?
C191 H19C 0.9700 . ?
C191 H19D 0.9700 . ?
C191 C192 1.489(13) . ?
C192 H19E 0.9600 . ?
C192 H19F 0.9600 . ?
C192 H19G 0.9600 . ?
N6 C193 1.541(9) . ?
N6 C199 1.540(9) . ?
N6 C205 1.540(9) . ?
N6 C211 1.539(9) . ?
C193 H19H 0.9700 . ?
C193 H19I 0.9700 . ?
C193 C194 1.449(11) . ?
C194 H19J 0.9700 . ?
C194 H19K 0.9700 . ?
C194 C195 1.510(11) . ?
C195 H19L 0.9700 . ?
C195 H19M 0.9700 . ?
C195 C196 1.503(12) . ?
C196 H19N 0.9700 . ?
C196 H19O 0.9700 . ?
C196 C197 1.505(12) . ?
C197 H19P 0.9700 . ?
C197 H19Q 0.9700 . ?
C197 C198 1.543(12) . ?
C198 H19R 0.9600 . ?
C198 H19S 0.9600 . ?
C198 H19T 0.9600 . ?
C199 H19U 0.9700 . ?
C199 H19V 0.9700 . ?
C199 C200 1.449(11) . ?
C200 H20A 0.9700 . ?
C200 H20B 0.9700 . ?
C200 C201 1.511(11) . ?
C201 H20C 0.9700 . ?
C201 H20D 0.9700 . ?
C201 C202 1.502(12) . ?
C202 H20E 0.9700 . ?
C202 H20F 0.9700 . ?
C202 C203 1.506(12) . ?
C203 H20G 0.9700 . ?
C203 H20H 0.9700 . ?
C203 C204 1.542(12) . ?
C204 H20I 0.9600 . ?
C204 H20J 0.9600 . ?
C204 H20K 0.9600 . ?
C205 H20L 0.9700 . ?
C205 H20M 0.9700 . ?
C205 C206 1.446(11) . ?
C206 H20N 0.9700 . ?
C206 H20O 0.9700 . ?
C206 C207 1.511(11) . ?
C207 H20P 0.9700 . ?
C207 H20Q 0.9700 . ?
C207 C208 1.503(12) . ?
C208 H20R 0.9700 . ?
C208 H20S 0.9700 . ?
C208 C209 1.506(12) . ?
C209 H20T 0.9700 . ?
C209 H20U 0.9700 . ?
C209 C210 1.542(13) . ?
C210 H21A 0.9600 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C211 H21D 0.9700 . ?
C211 H21E 0.9700 . ?
C211 C212 1.452(12) . ?
C212 H21F 0.9700 . ?
C212 H21G 0.9700 . ?
C212 C213 1.512(11) . ?
C213 H21H 0.9700 . ?
C213 H21I 0.9700 . ?
C213 C214 1.502(12) . ?
C214 H21J 0.9700 . ?
C214 H21K 0.9700 . ?
C214 C215 1.506(12) . ?
C215 H21L 0.9700 . ?
C215 H21M 0.9700 . ?
C215 C216 1.542(12) . ?
C216 H21N 0.9600 . ?
C216 H21O 0.9600 . ?
C216 H21P 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O10 104.1(5) . . ?
O1 W1 O11 175.0(5) . . ?
O1 W1 O12 101.1(5) . . ?
O1 W1 O13 98.3(5) . . ?
O1 W1 O14 101.7(5) . . ?
O10 W1 O11 70.9(4) . . ?
O10 W1 O13 88.5(5) . . ?
O10 W1 O14 86.1(5) . . ?
O12 W1 O10 154.7(5) . . ?
O12 W1 O11 83.9(4) . . ?
O12 W1 O13 85.8(4) . . ?
O12 W1 O14 90.9(5) . . ?
O13 W1 O11 82.6(4) . . ?
O13 W1 O14 159.9(4) . . ?
O14 W1 O11 77.4(4) . . ?
O2 W2 O10 102.6(6) . . ?
O2 W2 O11 174.5(5) . . ?
O2 W2 O15 99.8(6) . . ?
O2 W2 O16 100.7(5) . . ?
O2 W2 O17 97.8(5) . . ?
O10 W2 O11 72.2(4) . . ?
O10 W2 O15 157.6(4) . . ?
O10 W2 O16 86.8(5) . . ?
O10 W2 O17 90.5(5) . . ?
O15 W2 O11 85.4(4) . . ?
O15 W2 O16 88.3(5) . . ?
O16 W2 O11 80.9(4) . . ?
O17 W2 O11 80.8(4) . . ?
O17 W2 O15 87.1(5) . . ?
O17 W2 O16 161.4(4) . . ?
O3 W3 O15 103.2(7) . . ?
O3 W3 O18 100.3(7) . . ?
O3 W3 O19 174.6(6) . . ?
O3 W3 O20 104.0(6) . . ?
O3 W3 O21 95.7(7) . . ?
O15 W3 O19 81.8(4) . . ?
O15 W3 O20 87.2(5) . . ?
O15 W3 O21 88.1(5) . . ?
O18 W3 O15 156.5(5) . . ?
O18 W3 O19 74.9(4) . . ?
O18 W3 O20 86.3(5) . . ?
O18 W3 O21 90.5(6) . . ?
O20 W3 O19 78.4(4) . . ?
O21 W3 O19 82.0(4) . . ?
O21 W3 O20 160.2(5) . . ?
O4 W4 O18 98.8(6) . . ?
O4 W4 O19 173.4(5) . . ?
O4 W4 O22 102.7(5) . . ?
O4 W4 O23 99.1(5) . . ?
O4 W4 O24 98.7(6) . . ?
O18 W4 O19 74.9(4) . . ?
O18 W4 O22 158.4(5) . . ?
O18 W4 O23 91.0(5) . . ?
O18 W4 O24 86.2(6) . . ?
O22 W4 O19 83.6(4) . . ?
O22 W4 O23 83.6(5) . . ?
O22 W4 O24 92.5(5) . . ?
O23 W4 O19 83.3(4) . . ?
O24 W4 O19 79.0(4) . . ?
O24 W4 O23 162.2(5) . . ?
O5 W5 O22 100.3(5) . . ?
O5 W5 O25 100.1(5) . . ?
O5 W5 O26 174.5(4) . . ?
O5 W5 O27 96.2(4) . . ?
O5 W5 O28 102.6(5) . . ?
O22 W5 O25 159.6(4) . . ?
O22 W5 O26 84.9(4) . . ?
O22 W5 O28 87.0(4) . . ?
O25 W5 O26 74.7(4) . . ?
O25 W5 O28 88.7(4) . . ?
O27 W5 O22 90.0(4) . . ?
O27 W5 O25 87.6(4) . . ?
O27 W5 O26 85.4(3) . . ?
O27 W5 O28 161.2(4) . . ?
O28 W5 O26 75.8(4) . . ?
O6 W6 O12 102.6(5) . . ?
O6 W6 O25 101.1(5) . . ?
O6 W6 O26 173.9(4) . . ?
O6 W6 O29 98.0(5) . . ?
O6 W6 O30 101.3(5) . . ?
O12 W6 O26 82.8(4) . . ?
O12 W6 O30 85.2(4) . . ?
O25 W6 O12 156.3(5) . . ?
O25 W6 O26 73.5(4) . . ?
O25 W6 O29 86.9(4) . . ?
O25 W6 O30 89.1(5) . . ?
O29 W6 O12 90.8(4) . . ?
O29 W6 O26 84.6(4) . . ?
O29 W6 O30 160.7(5) . . ?
O30 W6 O26 76.2(4) . . ?
O7 W7 O16 105.0(5) . . ?
O7 W7 O20 102.3(6) . . ?
O7 W7 O31 97.2(5) . . ?
O7 W7 O32 169.5(6) . . ?
O7 W7 O33 99.9(6) . . ?
O16 W7 O20 83.5(5) . . ?
O16 W7 O31 157.7(4) . . ?
O16 W7 O32 83.1(4) . . ?
O16 W7 O33 89.5(5) . . ?
O20 W7 O32 85.1(4) . . ?
O20 W7 O33 157.8(4) . . ?
O31 W7 O20 90.4(5) . . ?
O31 W7 O32 75.1(3) . . ?
O31 W7 O33 88.3(5) . . ?
O33 W7 O32 73.1(4) . . ?
O8 W8 O23 104.2(5) . . ?
O8 W8 O27 104.0(4) . . ?
O8 W8 O31 99.0(5) . . ?
O8 W8 O32 170.0(4) . . ?
O8 W8 O34 97.5(5) . . ?
O23 W8 O32 82.9(4) . . ?
O27 W8 O23 84.6(4) . . ?
O27 W8 O31 156.8(4) . . ?
O27 W8 O32 83.5(3) . . ?
O27 W8 O34 88.7(4) . . ?
O31 W8 O23 86.8(5) . . ?
O31 W8 O32 74.1(4) . . ?
O31 W8 O34 91.4(5) . . ?
O34 W8 O23 158.3(4) . . ?
O34 W8 O32 75.7(4) . . ?
O9 W9 O13 105.3(5) . . ?
O9 W9 O29 101.5(5) . . ?
O9 W9 O32 170.3(4) . . ?
O9 W9 O33 103.4(6) . . ?
O9 W9 O34 98.2(5) . . ?
O13 W9 O29 83.4(4) . . ?
O13 W9 O32 82.9(4) . . ?
O13 W9 O33 90.8(5) . . ?
O13 W9 O34 156.3(5) . . ?
O29 W9 O32 84.4(4) . . ?
O29 W9 O33 155.1(5) . . ?
O29 W9 O34 89.3(4) . . ?
O33 W9 O32 70.8(4) . . ?
O33 W9 O34 86.4(5) . . ?
O34 W9 O32 74.0(4) . . ?
O11 P1 O19 111.2(6) . . ?
O11 P1 O32 108.5(5) . . ?
O19 P1 O32 108.6(5) . . ?
O26 P1 O11 110.0(5) . . ?
O26 P1 O19 113.3(5) . . ?
O26 P1 O32 104.9(5) . . ?
O14 Si1 C1 114.0(7) . . ?
O17 Si1 O14 109.2(6) . . ?
O17 Si1 C1 107.9(7) . . ?
O35 Si1 O14 111.5(6) . . ?
O35 Si1 O17 108.6(7) . . ?
O35 Si1 C1 105.4(7) . . ?
O21 Si2 O24 106.4(7) . . ?
O21 Si2 O36 110.6(7) . . ?
O21 Si2 C13 110.8(10) . . ?
O24 Si2 C13 106.7(8) . . ?
O36 Si2 O24 108.5(7) . . ?
O36 Si2 C13 113.5(9) . . ?
O28 Si3 O30 107.2(6) . . ?
O28 Si3 O37 112.6(6) . . ?
O28 Si3 C25 111.7(7) . . ?
O30 Si3 C25 105.9(8) . . ?
O37 Si3 O30 112.5(6) . . ?
O37 Si3 C25 106.9(8) . . ?
W1 O10 W2 124.8(5) . . ?
W2 O11 W1 91.4(3) . . ?
P1 O11 W1 128.4(6) . . ?
P1 O11 W2 126.6(5) . . ?
W1 O12 W6 148.6(6) . . ?
W9 O13 W1 153.8(6) . . ?
Si1 O14 W1 135.3(6) . . ?
W3 O15 W2 148.8(8) . . ?
W7 O16 W2 152.1(7) . . ?
Si1 O17 W2 133.7(7) . . ?
W3 O18 W4 121.0(6) . . ?
W4 O19 W3 88.5(3) . . ?
P1 O19 W3 130.8(5) . . ?
P1 O19 W4 127.8(5) . . ?
W7 O20 W3 152.8(6) . . ?
Si2 O21 W3 133.4(8) . . ?
W4 O22 W5 149.5(6) . . ?
W4 O23 W8 151.8(6) . . ?
Si2 O24 W4 136.3(7) . . ?
W6 O25 W5 121.4(6) . . ?
W5 O26 W6 90.2(3) . . ?
P1 O26 W5 127.1(5) . . ?
P1 O26 W6 128.5(5) . . ?
W8 O27 W5 149.6(6) . . ?
Si3 O28 W5 133.6(6) . . ?
W6 O29 W9 149.7(6) . . ?
Si3 O30 W6 132.6(6) . . ?
W8 O31 W7 121.3(5) . . ?
W7 O32 W8 89.4(3) . . ?
W7 O32 W9 91.7(3) . . ?
W8 O32 W9 89.5(3) . . ?
P1 O32 W7 123.5(5) . . ?
P1 O32 W8 126.3(4) . . ?
P1 O32 W9 125.5(4) . . ?
W9 O33 W7 124.3(6) . . ?
W8 O34 W9 120.7(6) . . ?
Si1 O35 H35 109.6 . . ?
Si1 O35 H35A 109.2 . . ?
Si2 O36 H36 109.5 . . ?
Si2 O36 H36A 109.5 . . ?
Si3 O37 H37 109.3 . . ?
Si3 O37 H37A 109.5 . . ?
C2 C1 Si1 121.2(13) . . ?
C6 C1 Si1 120.9(15) . . ?
C6 C1 C2 117.2(17) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 C1 124(2) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117(2) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.0 . . ?
C6 C5 C4 124(2) . . ?
C6 C5 H5 118.0 . . ?
C1 C6 C7 121.6(16) . . ?
C5 C6 C1 118(2) . . ?
C5 C6 C7 119.8(19) . . ?
C8 C7 C6 117(2) . . ?
C8 C7 C12 117(2) . . ?
C12 C7 C6 125.6(17) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 118.3 . . ?
C10 C11 C12 123(2) . . ?
C12 C11 H11 118.3 . . ?
C7 C12 C11 121(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 Si2 115.2(18) . . ?
C18 C13 Si2 129.1(17) . . ?
C18 C13 C14 116(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122(3) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122(3) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 122.0 . . ?
C17 C16 C15 116(3) . . ?
C17 C16 H16 122.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 123(2) . . ?
C13 C18 C19 123.7(19) . . ?
C17 C18 C19 113(2) . . ?
C20 C19 C18 124(3) . . ?
C24 C19 C18 116(2) . . ?
C24 C19 C20 119(3) . . ?
C19 C20 H20 116.6 . . ?
C21 C20 C19 127(4) . . ?
C21 C20 H20 116.6 . . ?
C20 C21 H21 122.4 . . ?
C20 C21 C22 115(4) . . ?
C22 C21 H21 122.4 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 122(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 122.2 . . ?
C23 C24 C19 116(3) . . ?
C23 C24 H24 122.2 . . ?
C26 C25 Si3 115.4(14) . . ?
C30 C25 Si3 124.4(16) . . ?
C30 C25 C26 120.1(16) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117(2) . . ?
C27 C26 H26 121.3 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 121(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122(2) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121(3) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C31 124.6(16) . . ?
C29 C30 C25 118(2) . . ?
C29 C30 C31 117(2) . . ?
C32 C31 C30 119(2) . . ?
C36 C31 C30 122(2) . . ?
C36 C31 C32 119(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 121(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 122(3) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 122.5 . . ?
C33 C34 C35 115(3) . . ?
C35 C34 H34 122.5 . . ?
C34 C35 H35B 117.7 . . ?
C36 C35 C34 125(3) . . ?
C36 C35 H35B 117.7 . . ?
C31 C36 C35 119(2) . . ?
C31 C36 H36B 120.6 . . ?
C35 C36 H36B 120.6 . . ?
O38 W10 O47 104.5(7) . . ?
O38 W10 O48 175.0(6) . . ?
O38 W10 O49 99.5(7) . . ?
O38 W10 O50 98.7(7) . . ?
O38 W10 O51 100.6(6) . . ?
O47 W10 O48 71.3(4) . . ?
O47 W10 O50 90.0(6) . . ?
O47 W10 O51 86.4(5) . . ?
O49 W10 O47 155.9(5) . . ?
O49 W10 O48 84.8(5) . . ?
O49 W10 O50 84.7(6) . . ?
O49 W10 O51 91.0(6) . . ?
O50 W10 O48 84.1(4) . . ?
O51 W10 O48 76.8(4) . . ?
O51 W10 O50 160.7(5) . . ?
O39 W11 O47 101.1(6) . . ?
O39 W11 O48 172.6(5) . . ?
O39 W11 O52 101.2(6) . . ?
O39 W11 O53 100.7(6) . . ?
O39 W11 O54 98.3(6) . . ?
O47 W11 O48 71.5(4) . . ?
O52 W11 O47 157.4(5) . . ?
O52 W11 O48 86.1(4) . . ?
O52 W11 O53 88.4(5) . . ?
O52 W11 O54 90.3(5) . . ?
O53 W11 O47 84.2(5) . . ?
O53 W11 O48 79.4(5) . . ?
O54 W11 O47 89.9(5) . . ?
O54 W11 O48 81.5(4) . . ?
O54 W11 O53 160.9(5) . . ?
O40 W12 O52 102.9(6) . . ?
O40 W12 O55 100.4(6) . . ?
O40 W12 O56 174.6(5) . . ?
O40 W12 O57 103.3(5) . . ?
O40 W12 O58 96.9(6) . . ?
O52 W12 O56 82.2(4) . . ?
O52 W12 O57 87.6(5) . . ?
O52 W12 O58 87.9(5) . . ?
O55 W12 O52 156.7(5) . . ?
O55 W12 O56 74.5(4) . . ?
O55 W12 O57 87.3(5) . . ?
O55 W12 O58 89.1(5) . . ?
O57 W12 O56 78.6(4) . . ?
O58 W12 O56 81.3(4) . . ?
O58 W12 O57 159.8(5) . . ?
O41 W13 O55 97.8(6) . . ?
O41 W13 O56 173.0(6) . . ?
O41 W13 O59 104.7(6) . . ?
O41 W13 O60 100.3(6) . . ?
O41 W13 O61 99.2(6) . . ?
O55 W13 O56 75.7(4) . . ?
O55 W13 O59 157.3(5) . . ?
O55 W13 O60 91.3(5) . . ?
O55 W13 O61 86.0(5) . . ?
O59 W13 O56 81.9(4) . . ?
O59 W13 O60 82.1(5) . . ?
O59 W13 O61 93.0(5) . . ?
O60 W13 O56 82.4(4) . . ?
O60 W13 O61 160.5(4) . . ?
O61 W13 O56 78.2(4) . . ?
O42 W14 O59 102.8(6) . . ?
O42 W14 O62 99.4(7) . . ?
O42 W14 O63 174.1(6) . . ?
O42 W14 O64 96.5(7) . . ?
O42 W14 O65 103.0(6) . . ?
O59 W14 O62 157.8(5) . . ?
O59 W14 O63 82.8(4) . . ?
O59 W14 O65 86.7(5) . . ?
O62 W14 O63 75.0(5) . . ?
O64 W14 O59 89.0(5) . . ?
O64 W14 O62 88.6(6) . . ?
O64 W14 O63 85.4(4) . . ?
O64 W14 O65 160.6(5) . . ?
O65 W14 O62 88.3(6) . . ?
O65 W14 O63 75.2(4) . . ?
O43 W15 O49 102.8(7) . . ?
O43 W15 O62 101.0(7) . . ?
O43 W15 O63 174.1(6) . . ?
O43 W15 O66 97.0(7) . . ?
O43 W15 O67 101.4(7) . . ?
O49 W15 O62 156.2(6) . . ?
O49 W15 O63 82.5(5) . . ?
O49 W15 O67 85.7(6) . . ?
O62 W15 O63 73.8(5) . . ?
O62 W15 O67 90.4(6) . . ?
O66 W15 O49 89.3(6) . . ?
O66 W15 O62 87.1(6) . . ?
O66 W15 O63 85.6(5) . . ?
O66 W15 O67 161.5(6) . . ?
O67 W15 O63 76.1(5) . . ?
O44 W16 O53 103.1(7) . . ?
O44 W16 O57 100.5(7) . . ?
O44 W16 O68 99.9(7) . . ?
O44 W16 O69 171.7(7) . . ?
O44 W16 O70 102.7(8) . . ?
O53 W16 O57 82.7(5) . . ?
O53 W16 O69 82.7(5) . . ?
O53 W16 O70 89.8(6) . . ?
O57 W16 O69 86.1(4) . . ?
O57 W16 O70 156.7(5) . . ?
O68 W16 O53 156.9(5) . . ?
O68 W16 O57 90.8(6) . . ?
O68 W16 O69 74.8(5) . . ?
O68 W16 O70 87.5(6) . . ?
O70 W16 O69 71.1(5) . . ?
O45 W17 O50 105.3(7) . . ?
O45 W17 O66 99.8(8) . . ?
O45 W17 O69 171.6(7) . . ?
O45 W17 O70 105.7(8) . . ?
O45 W17 O71 99.9(7) . . ?
O50 W17 O66 83.4(6) . . ?
O50 W17 O69 81.7(5) . . ?
O50 W17 O70 87.6(7) . . ?
O50 W17 O71 154.7(6) . . ?
O66 W17 O69 85.4(5) . . ?
O66 W17 O71 90.8(6) . . ?
O70 W17 O66 154.3(6) . . ?
O70 W17 O69 69.5(5) . . ?
O70 W17 O71 87.2(7) . . ?
O71 W17 O69 73.3(5) . . ?
O46 W18 O60 106.6(6) . . ?
O46 W18 O64 102.4(8) . . ?
O46 W18 O68 101.9(8) . . ?
O46 W18 O69 170.3(6) . . ?
O46 W18 O71 96.9(7) . . ?
O60 W18 O69 82.1(4) . . ?
O64 W18 O60 84.9(5) . . ?
O64 W18 O68 155.7(5) . . ?
O64 W18 O69 82.3(5) . . ?
O64 W18 O71 86.7(6) . . ?
O68 W18 O60 87.4(6) . . ?
O68 W18 O69 73.9(5) . . ?
O68 W18 O71 91.3(7) . . ?
O71 W18 O60 156.2(5) . . ?
O71 W18 O69 74.7(5) . . ?
O48 P2 O56 109.6(6) . . ?
O48 P2 O69 109.6(6) . . ?
O56 P2 O69 109.9(6) . . ?
O63 P2 O48 110.5(6) . . ?
O63 P2 O56 113.2(6) . . ?
O63 P2 O69 103.8(7) . . ?
O51 Si4 C37 112.1(8) . . ?
O54 Si4 O51 109.2(7) . . ?
O54 Si4 C37 111.3(8) . . ?
O72 Si4 O51 109.5(7) . . ?
O72 Si4 O54 108.7(6) . . ?
O72 Si4 C37 105.9(8) . . ?
O58 Si5 O61 106.7(6) . . ?
O58 Si5 O73 112.0(6) . . ?
O58 Si5 C49 108.9(7) . . ?
O61 Si5 C49 109.3(8) . . ?
O73 Si5 O61 107.7(6) . . ?
O73 Si5 C49 112.0(6) . . ?
O65 Si6 O67 107.0(8) . . ?
O65 Si6 O74 113.6(7) . . ?
O65 Si6 C61 107.1(8) . . ?
O65 Si6 C61' 113.4(7) . . ?
O67 Si6 C61 100.6(9) . . ?
O67 Si6 C61' 107.7(7) . . ?
O74 Si6 O67 111.5(7) . . ?
O74 Si6 C61 115.9(8) . . ?
O74 Si6 C61' 103.6(7) . . ?
W10 O47 W11 124.5(6) . . ?
W11 O48 W10 92.0(3) . . ?
P2 O48 W10 125.9(6) . . ?
P2 O48 W11 127.5(6) . . ?
W10 O49 W15 150.2(8) . . ?
W17 O50 W10 153.1(9) . . ?
Si4 O51 W10 135.9(7) . . ?
W12 O52 W11 148.5(7) . . ?
W16 O53 W11 152.8(6) . . ?
Si4 O54 W11 133.4(8) . . ?
W12 O55 W13 121.0(6) . . ?
W13 O56 W12 88.3(3) . . ?
P2 O56 W12 130.1(5) . . ?
P2 O56 W13 128.1(6) . . ?
W16 O57 W12 152.6(6) . . ?
Si5 O58 W12 133.3(7) . . ?
W13 O59 W14 152.2(7) . . ?
W13 O60 W18 153.3(6) . . ?
Si5 O61 W13 135.6(6) . . ?
W15 O62 W14 120.9(7) . . ?
W14 O63 W15 90.0(3) . . ?
P2 O63 W14 126.6(5) . . ?
P2 O63 W15 128.8(6) . . ?
W18 O64 W14 150.2(7) . . ?
Si6 O65 W14 134.2(8) . . ?
W15 O66 W17 149.8(8) . . ?
Si6 O67 W15 132.3(8) . . ?
W18 O68 W16 122.9(7) . . ?
W16 O69 W17 91.9(4) . . ?
W16 O69 W18 88.5(4) . . ?
W18 O69 W17 89.1(3) . . ?
P2 O69 W16 122.3(6) . . ?
P2 O69 W17 127.2(7) . . ?
P2 O69 W18 126.6(6) . . ?
W17 O70 W16 127.4(7) . . ?
W18 O71 W17 122.8(7) . . ?
Si4 O72 H72 109.5 . . ?
Si4 O72 H72A 109.1 . . ?
Si5 O73 H73 109.3 . . ?
Si5 O73 H73A 109.7 . . ?
Si6 O74 H74 109.2 . . ?
Si6 O74 H74A 109.5 . . ?
C38 C37 Si4 119.7(14) . . ?
C42 C37 Si4 127.7(17) . . ?
C42 C37 C38 112.6(18) . . ?
C37 C38 H38 117.8 . . ?
C39 C38 C37 124(2) . . ?
C39 C38 H38 117.8 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119(3) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 118(2) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 117.9 . . ?
C40 C41 C42 124(2) . . ?
C42 C41 H41 117.9 . . ?
C37 C42 C41 121(2) . . ?
C37 C42 C43 120.7(19) . . ?
C37 C42 C43' 118.8(18) . . ?
C41 C42 C43 118(2) . . ?
C41 C42 C43' 119.8(19) . . ?
C44 C43 C42 126(2) . . ?
C44 C43 C48 115(2) . . ?
C48 C43 C42 119(2) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121(3) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 118.6 . . ?
C46 C45 C44 123(3) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 121.4 . . ?
C47 C46 C45 117(3) . . ?
C47 C46 H46 121.4 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121(3) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 H48 118.6 . . ?
C47 C48 C43 123(3) . . ?
C47 C48 H48 118.6 . . ?
C44' C43' C42 114(2) . . ?
C44' C43' C48' 119(2) . . ?
C48' C43' C42 127.0(19) . . ?
C43' C44' H44' 121.4 . . ?
C43' C44' C45' 117(2) . . ?
C45' C44' H44' 121.4 . . ?
C44' C45' H45' 118.2 . . ?
C46' C45' C44' 124(2) . . ?
C46' C45' H45' 118.2 . . ?
C45' C46' H46' 120.5 . . ?
C45' C46' C47' 119(2) . . ?
C47' C46' H46' 120.5 . . ?
C46' C47' H47' 120.5 . . ?
C46' C47' C48' 119(3) . . ?
C48' C47' H47' 120.5 . . ?
C43' C48' C47' 122(2) . . ?
C43' C48' H48' 119.1 . . ?
C47' C48' H48' 119.1 . . ?
C50 C49 Si5 117.1(14) . . ?
C50 C49 C54 115.6(15) . . ?
C54 C49 Si5 127.2(13) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122(2) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 122(2) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 121.3 . . ?
C53 C52 C51 117.5(18) . . ?
C53 C52 H52 121.3 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.5(19) . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C55 122.7(15) . . ?
C53 C54 C49 121.4(17) . . ?
C53 C54 C55 115.7(17) . . ?
C56 C55 C54 123.7(16) . . ?
C60 C55 C54 120.9(16) . . ?
C60 C55 C56 115.3(17) . . ?
C55 C56 H56 117.9 . . ?
C57 C56 C55 124.3(19) . . ?
C57 C56 H56 117.9 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121(2) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 121.9 . . ?
C57 C58 C59 116(2) . . ?
C59 C58 H58 121.9 . . ?
C58 C59 H59 118.5 . . ?
C60 C59 C58 123.1(18) . . ?
C60 C59 H59 118.5 . . ?
C55 C60 C59 119.7(17) . . ?
C55 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 Si6 110.3(15) . . ?
C66 C61 Si6 125.0(15) . . ?
C66 C61 C62 124(2) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 120(2) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 122.1 . . ?
C62 C63 C64 116(2) . . ?
C64 C63 H63 122.1 . . ?
C63 C64 H64 117.4 . . ?
C63 C64 C65 125(2) . . ?
C65 C64 H64 117.4 . . ?
C64 C65 H65 122.6 . . ?
C66 C65 C64 114.8(19) . . ?
C66 C65 H65 122.6 . . ?
C61 C66 C67 125.3(17) . . ?
C65 C66 C61 120.5(19) . . ?
C65 C66 C67 113.9(18) . . ?
C68 C67 C66 124(2) . . ?
C72 C67 C66 120(2) . . ?
C72 C67 C68 116(2) . . ?
C67 C68 H68 117.8 . . ?
C69 C68 C67 124(2) . . ?
C69 C68 H68 117.8 . . ?
C68 C69 H69 121.4 . . ?
C68 C69 C70 117(2) . . ?
C70 C69 H69 121.4 . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 121(3) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 120.9 . . ?
C72 C71 C70 118(2) . . ?
C72 C71 H71 120.9 . . ?
C67 C72 H72B 118.4 . . ?
C71 C72 C67 123(2) . . ?
C71 C72 H72B 118.4 . . ?
C62' C61' Si6 112.8(12) . . ?
C66' C61' Si6 123.0(12) . . ?
C66' C61' C62' 124.1(16) . . ?
C61' C62' H62' 119.6 . . ?
C63' C62' C61' 120.8(19) . . ?
C63' C62' H62' 119.6 . . ?
C62' C63' H63' 122.4 . . ?
C62' C63' C64' 115.2(18) . . ?
C64' C63' H63' 122.4 . . ?
C63' C64' H64' 118.0 . . ?
C65' C64' C63' 123.9(17) . . ?
C65' C64' H64' 118.0 . . ?
C64' C65' H65' 121.6 . . ?
C66' C65' C64' 116.8(18) . . ?
C66' C65' H65' 121.6 . . ?
C61' C66' C67' 129.4(14) . . ?
C65' C66' C61' 119.1(17) . . ?
C65' C66' C67' 111.4(16) . . ?
C68' C67' C66' 122.7(17) . . ?
C72' C67' C66' 119.9(17) . . ?
C72' C67' C68' 117(2) . . ?
C67' C68' H68' 117.6 . . ?
C69' C68' C67' 125(2) . . ?
C69' C68' H68' 117.6 . . ?
C68' C69' H69' 122.3 . . ?
C68' C69' C70' 115(2) . . ?
C70' C69' H69' 122.3 . . ?
C69' C70' H70' 118.7 . . ?
C69' C70' C71' 123(2) . . ?
C71' C70' H70' 118.7 . . ?
C70' C71' H71' 120.8 . . ?
C72' C71' C70' 118(2) . . ?
C72' C71' H71' 120.8 . . ?
C67' C72' H72' 119.3 . . ?
C71' C72' C67' 121(2) . . ?
C71' C72' H72' 119.3 . . ?
C79 N1 C73 110.7(11) . . ?
C85 N1 C73 107.3(8) . . ?
C85 N1 C79 112.0(11) . . ?
C91 N1 C73 114.0(11) . . ?
C91 N1 C79 101.9(8) . . ?
C91 N1 C85 111.0(11) . . ?
N1 C73 H73B 108.2 . . ?
N1 C73 H73C 108.2 . . ?
H73B C73 H73C 107.3 . . ?
C74 C73 N1 116.5(8) . . ?
C74 C73 H73B 108.2 . . ?
C74 C73 H73C 108.2 . . ?
C73 C74 H74B 109.6 . . ?
C73 C74 H74C 109.6 . . ?
C73 C74 C75 110.1(9) . . ?
H74B C74 H74C 108.2 . . ?
C75 C74 H74B 109.6 . . ?
C75 C74 H74C 109.6 . . ?
C74 C75 H75A 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 C74 114.4(9) . . ?
C76 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
C75 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
C75 C76 C77 113.7(10) . . ?
H76A C76 H76B 107.7 . . ?
C77 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C76 C77 H77A 109.8 . . ?
C76 C77 H77B 109.8 . . ?
H77A C77 H77B 108.2 . . ?
C78 C77 C76 109.4(10) . . ?
C78 C77 H77A 109.8 . . ?
C78 C77 H77B 109.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N1 C79 H79A 108.3 . . ?
N1 C79 H79B 108.3 . . ?
H79A C79 H79B 107.4 . . ?
C80 C79 N1 115.9(9) . . ?
C80 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
C79 C80 C81 108.8(9) . . ?
H80A C80 H80B 108.3 . . ?
C81 C80 H80A 109.9 . . ?
C81 C80 H80B 109.9 . . ?
C80 C81 H81A 108.7 . . ?
C80 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 C80 114.3(10) . . ?
C82 C81 H81A 108.7 . . ?
C82 C81 H81B 108.7 . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
C81 C82 C83 112.8(10) . . ?
H82A C82 H82B 107.8 . . ?
C83 C82 H82A 109.0 . . ?
C83 C82 H82B 109.0 . . ?
C82 C83 H83A 110.0 . . ?
C82 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 C82 108.6(10) . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N1 C85 H85A 108.2 . . ?
N1 C85 H85B 108.2 . . ?
H85A C85 H85B 107.4 . . ?
C86 C85 N1 116.3(9) . . ?
C86 C85 H85A 108.2 . . ?
C86 C85 H85B 108.2 . . ?
C85 C86 H86A 110.0 . . ?
C85 C86 H86B 110.0 . . ?
C85 C86 C87 108.5(9) . . ?
H86A C86 H86B 108.4 . . ?
C87 C86 H86A 110.0 . . ?
C87 C86 H86B 110.0 . . ?
C86 C87 H87A 108.6 . . ?
C86 C87 H87B 108.6 . . ?
H87A C87 H87B 107.6 . . ?
C88 C87 C86 114.6(10) . . ?
C88 C87 H87A 108.6 . . ?
C88 C87 H87B 108.6 . . ?
C87 C88 H88A 109.2 . . ?
C87 C88 H88B 109.2 . . ?
C87 C88 C89 112.2(11) . . ?
H88A C88 H88B 107.9 . . ?
C89 C88 H88A 109.2 . . ?
C89 C88 H88B 109.2 . . ?
C88 C89 H89A 110.0 . . ?
C88 C89 H89B 110.0 . . ?
H89A C89 H89B 108.4 . . ?
C90 C89 C88 108.5(10) . . ?
C90 C89 H89A 110.0 . . ?
C90 C89 H89B 110.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.4 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N1 C91 H91A 108.2 . . ?
N1 C91 H91B 108.2 . . ?
H91A C91 H91B 107.4 . . ?
C92 C91 N1 116.2(9) . . ?
C92 C91 H91A 108.2 . . ?
C92 C91 H91B 108.2 . . ?
C91 C92 H92A 110.1 . . ?
C91 C92 H92B 110.1 . . ?
C91 C92 C93 108.2(9) . . ?
H92A C92 H92B 108.4 . . ?
C93 C92 H92A 110.1 . . ?
C93 C92 H92B 110.1 . . ?
C92 C93 H93A 108.6 . . ?
C92 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
C94 C93 C92 114.6(9) . . ?
C94 C93 H93A 108.6 . . ?
C94 C93 H93B 108.6 . . ?
C93 C94 H94A 109.2 . . ?
C93 C94 H94B 109.1 . . ?
C93 C94 C95 112.3(10) . . ?
H94A C94 H94B 107.9 . . ?
C95 C94 H94A 109.2 . . ?
C95 C94 H94B 109.1 . . ?
C94 C95 H95A 110.0 . . ?
C94 C95 H95B 110.0 . . ?
H95A C95 H95B 108.4 . . ?
C96 C95 C94 108.6(10) . . ?
C96 C95 H95A 110.0 . . ?
C96 C95 H95B 110.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 N2 C115 111.6(9) . . ?
C103 N2 C97 107.7(9) . . ?
C103 N2 C109 109.2(9) . . ?
C103 N2 C115 110.2(7) . . ?
C109 N2 C97 109.7(8) . . ?
C109 N2 C115 108.5(9) . . ?
N2 C97 H97A 107.3 . . ?
N2 C97 H97B 107.3 . . ?
N2 C97 C98 120.1(8) . . ?
H97A C97 H97B 106.9 . . ?
C98 C97 H97A 107.3 . . ?
C98 C97 H97B 107.3 . . ?
C97 C98 H98A 109.1 . . ?
C97 C98 H98B 109.1 . . ?
C97 C98 C99 112.3(8) . . ?
H98A C98 H98B 107.9 . . ?
C99 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
C98 C99 H99A 108.8 . . ?
C98 C99 H99B 108.8 . . ?
H99A C99 H99B 107.7 . . ?
C100 C99 C98 113.9(9) . . ?
C100 C99 H99A 108.8 . . ?
C100 C99 H99B 108.8 . . ?
C99 C100 H10A 108.3 . . ?
C99 C100 H10B 108.3 . . ?
C99 C100 C101 116.1(9) . . ?
H10A C100 H10B 107.4 . . ?
C101 C100 H10A 108.3 . . ?
C101 C100 H10B 108.3 . . ?
C100 C101 H10C 108.6 . . ?
C100 C101 H10D 108.6 . . ?
H10C C101 H10D 107.6 . . ?
C102 C101 C100 114.7(11) . . ?
C102 C101 H10C 108.6 . . ?
C102 C101 H10D 108.6 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
N2 C103 H10H 107.0 . . ?
N2 C103 H10I 107.0 . . ?
N2 C103 C104 121.3(8) . . ?
H10H C103 H10I 106.7 . . ?
C104 C103 H10H 107.0 . . ?
C104 C103 H10I 107.0 . . ?
C103 C104 H10J 109.1 . . ?
C103 C104 H10K 109.1 . . ?
C103 C104 C105 112.4(8) . . ?
H10J C104 H10K 107.9 . . ?
C105 C104 H10J 109.1 . . ?
C105 C104 H10K 109.1 . . ?
C104 C105 H10L 108.7 . . ?
C104 C105 H10M 108.7 . . ?
H10L C105 H10M 107.6 . . ?
C106 C105 C104 114.0(9) . . ?
C106 C105 H10L 108.8 . . ?
C106 C105 H10M 108.7 . . ?
C105 C106 H10N 108.2 . . ?
C105 C106 H10O 108.2 . . ?
C105 C106 C107 116.5(9) . . ?
H10N C106 H10O 107.3 . . ?
C107 C106 H10N 108.2 . . ?
C107 C106 H10O 108.2 . . ?
C106 C107 H10P 108.7 . . ?
C106 C107 H10Q 108.7 . . ?
H10P C107 H10Q 107.6 . . ?
C108 C107 C106 114.4(11) . . ?
C108 C107 H10P 108.7 . . ?
C108 C107 H10Q 108.7 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10S 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
N2 C109 H10U 107.1 . . ?
N2 C109 H10V 107.1 . . ?
N2 C109 C110 121.0(8) . . ?
H10U C109 H10V 106.8 . . ?
C110 C109 H10U 107.1 . . ?
C110 C109 H10V 107.1 . . ?
C109 C110 H11A 109.2 . . ?
C109 C110 H11B 109.2 . . ?
C109 C110 C111 112.2(8) . . ?
H11A C110 H11B 107.9 . . ?
C111 C110 H11A 109.2 . . ?
C111 C110 H11B 109.2 . . ?
C110 C111 H11C 108.6 . . ?
C110 C111 H11D 108.6 . . ?
H11C C111 H11D 107.6 . . ?
C112 C111 C110 114.5(9) . . ?
C112 C111 H11C 108.6 . . ?
C112 C111 H11D 108.6 . . ?
C111 C112 H11E 108.2 . . ?
C111 C112 H11F 108.2 . . ?
C111 C112 C113 116.4(10) . . ?
H11E C112 H11F 107.4 . . ?
C113 C112 H11E 108.2 . . ?
C113 C112 H11F 108.2 . . ?
C112 C113 H11G 108.7 . . ?
C112 C113 H11H 108.7 . . ?
H11G C113 H11H 107.6 . . ?
C114 C113 C112 114.3(11) . . ?
C114 C113 H11G 108.7 . . ?
C114 C113 H11H 108.7 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11J 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
N2 C115 H11L 107.5 . . ?
N2 C115 H11M 107.5 . . ?
N2 C115 C116 119.4(8) . . ?
H11L C115 H11M 107.0 . . ?
C116 C115 H11L 107.5 . . ?
C116 C115 H11M 107.5 . . ?
C115 C116 H11N 109.1 . . ?
C115 C116 H11O 109.1 . . ?
C115 C116 C117 112.5(9) . . ?
H11N C116 H11O 107.8 . . ?
C117 C116 H11N 109.1 . . ?
C117 C116 H11O 109.1 . . ?
C116 C117 H11P 108.7 . . ?
C116 C117 H11Q 108.7 . . ?
H11P C117 H11Q 107.6 . . ?
C118 C117 C116 114.4(9) . . ?
C118 C117 H11P 108.7 . . ?
C118 C117 H11Q 108.7 . . ?
C117 C118 H11R 108.3 . . ?
C117 C118 H11S 108.3 . . ?
C117 C118 C119 116.0(10) . . ?
H11R C118 H11S 107.4 . . ?
C119 C118 H11R 108.3 . . ?
C119 C118 H11S 108.3 . . ?
C118 C119 H11T 108.6 . . ?
C118 C119 H11U 108.6 . . ?
H11T C119 H11U 107.6 . . ?
C120 C119 C118 114.6(12) . . ?
C120 C119 H11T 108.6 . . ?
C120 C119 H11U 108.6 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C127 N3 C121 112.5(13) . . ?
C127 N3 C133 111.8(13) . . ?
C127 N3 C139 102.3(7) . . ?
C133 N3 C121 110.6(7) . . ?
C139 N3 C121 107.6(12) . . ?
C139 N3 C133 111.7(12) . . ?
N3 C121 H12D 107.9 . . ?
N3 C121 H12E 107.9 . . ?
H12D C121 H12E 107.2 . . ?
C122 C121 N3 117.6(8) . . ?
C122 C121 H12D 107.9 . . ?
C122 C121 H12E 107.9 . . ?
C121 C122 H12F 108.9 . . ?
C121 C122 H12G 108.9 . . ?
C121 C122 C123 113.3(8) . . ?
H12F C122 H12G 107.7 . . ?
C123 C122 H12F 108.9 . . ?
C123 C122 H12G 108.9 . . ?
C122 C123 H12H 108.3 . . ?
C122 C123 H12I 108.3 . . ?
C122 C123 C124 116.0(9) . . ?
H12H C123 H12I 107.4 . . ?
C124 C123 H12H 108.3 . . ?
C124 C123 H12I 108.3 . . ?
C123 C124 H12J 107.0 . . ?
C123 C124 H12K 107.0 . . ?
C123 C124 C125 121.4(10) . . ?
H12J C124 H12K 106.7 . . ?
C125 C124 H12J 107.0 . . ?
C125 C124 H12K 107.0 . . ?
C124 C125 H12L 107.3 . . ?
C124 C125 H12M 107.2 . . ?
C124 C125 C126 120.3(13) . . ?
H12L C125 H12M 106.9 . . ?
C126 C125 H12L 107.3 . . ?
C126 C125 H12M 107.2 . . ?
C125 C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
C125 C126 H12P 109.5 . . ?
H12N C126 H12O 109.5 . . ?
H12N C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
N3 C127 H12Q 108.0 . . ?
N3 C127 H12R 108.0 . . ?
H12Q C127 H12R 107.2 . . ?
C128 C127 N3 117.4(8) . . ?
C128 C127 H12Q 108.0 . . ?
C128 C127 H12R 108.0 . . ?
C127 C128 H12S 109.2 . . ?
C127 C128 H12T 109.2 . . ?
C127 C128 C129 112.2(9) . . ?
H12S C128 H12T 107.9 . . ?
C129 C128 H12S 109.2 . . ?
C129 C128 H12T 109.2 . . ?
C128 C129 H12U 108.4 . . ?
C128 C129 H12V 108.4 . . ?
C128 C129 C130 115.4(10) . . ?
H12U C129 H12V 107.5 . . ?
C130 C129 H12U 108.4 . . ?
C130 C129 H12V 108.4 . . ?
C129 C130 H13A 107.0 . . ?
C129 C130 H13B 107.0 . . ?
C129 C130 C131 121.2(10) . . ?
H13A C130 H13B 106.8 . . ?
C131 C130 H13A 107.0 . . ?
C131 C130 H13B 107.0 . . ?
C130 C131 H13C 107.2 . . ?
C130 C131 H13D 107.2 . . ?
C130 C131 C132 120.5(13) . . ?
H13C C131 H13D 106.8 . . ?
C132 C131 H13C 107.2 . . ?
C132 C131 H13D 107.2 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13E C132 H13F 109.5 . . ?
H13E C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
N3 C133 H13H 107.7 . . ?
N3 C133 H13I 107.7 . . ?
H13H C133 H13I 107.1 . . ?
C134 C133 N3 118.3(8) . . ?
C134 C133 H13H 107.7 . . ?
C134 C133 H13I 107.7 . . ?
C133 C134 H13J 108.8 . . ?
C133 C134 H13K 108.8 . . ?
C133 C134 C135 113.8(9) . . ?
H13J C134 H13K 107.7 . . ?
C135 C134 H13J 108.8 . . ?
C135 C134 H13K 108.8 . . ?
C134 C135 H13L 108.3 . . ?
C134 C135 H13M 108.3 . . ?
C134 C135 C136 115.7(9) . . ?
H13L C135 H13M 107.4 . . ?
C136 C135 H13L 108.3 . . ?
C136 C135 H13M 108.4 . . ?
C135 C136 H13N 106.7 . . ?
C135 C136 H13O 106.7 . . ?
C135 C136 C137 122.5(10) . . ?
H13N C136 H13O 106.6 . . ?
C137 C136 H13N 106.7 . . ?
C137 C136 H13O 106.7 . . ?
C136 C137 H13P 107.2 . . ?
C136 C137 H13Q 107.2 . . ?
C136 C137 C138 120.5(12) . . ?
H13P C137 H13Q 106.8 . . ?
C138 C137 H13P 107.2 . . ?
C138 C137 H13Q 107.2 . . ?
C137 C138 H13R 109.5 . . ?
C137 C138 H13S 109.5 . . ?
C137 C138 H13T 109.5 . . ?
H13R C138 H13S 109.5 . . ?
H13R C138 H13T 109.5 . . ?
H13S C138 H13T 109.5 . . ?
N3 C139 H13U 108.2 . . ?
N3 C139 H13V 108.2 . . ?
H13U C139 H13V 107.4 . . ?
C140 C139 N3 116.2(8) . . ?
C140 C139 H13U 108.2 . . ?
C140 C139 H13V 108.2 . . ?
C139 C140 H14A 109.3 . . ?
C139 C140 H14B 109.3 . . ?
C139 C140 C141 111.7(8) . . ?
H14A C140 H14B 107.9 . . ?
C141 C140 H14A 109.3 . . ?
C141 C140 H14B 109.3 . . ?
C140 C141 H14C 108.6 . . ?
C140 C141 H14D 108.6 . . ?
C140 C141 C142 114.7(9) . . ?
H14C C141 H14D 107.6 . . ?
C142 C141 H14C 108.6 . . ?
C142 C141 H14D 108.6 . . ?
C141 C142 H14E 106.9 . . ?
C141 C142 H14F 106.9 . . ?
C141 C142 C143 121.7(10) . . ?
H14E C142 H14F 106.7 . . ?
C143 C142 H14E 106.9 . . ?
C143 C142 H14F 106.9 . . ?
C142 C143 H14G 107.3 . . ?
C142 C143 H14H 107.3 . . ?
C142 C143 C144 120.0(13) . . ?
H14G C143 H14H 106.9 . . ?
C144 C143 H14G 107.3 . . ?
C144 C143 H14H 107.3 . . ?
C143 C144 H14I 109.5 . . ?
C143 C144 H14J 109.4 . . ?
C143 C144 H14K 109.5 . . ?
H14I C144 H14J 109.5 . . ?
H14I C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
C145 N4 C151 106.9(8) . . ?
C145 N4 C157 112.1(8) . . ?
C145 N4 C163 103.7(4) . . ?
C151 N4 C157 109.9(10) . . ?
C163 N4 C151 113.3(10) . . ?
C163 N4 C157 110.9(7) . . ?
N4 C145 H14L 105.3 . . ?
N4 C145 H14M 105.2 . . ?
H14L C145 H14M 106.0 . . ?
C146 C145 N4 128.2(5) . . ?
C146 C145 H14L 105.3 . . ?
C146 C145 H14M 105.2 . . ?
C145 C146 H14N 102.5 . . ?
C145 C146 H14O 102.5 . . ?
C145 C146 C147 138.3(5) . . ?
H14N C146 H14O 104.9 . . ?
C147 C146 H14N 102.5 . . ?
C147 C146 H14O 102.5 . . ?
C146 C147 H14P 103.4 . . ?
C146 C147 H14Q 103.4 . . ?
H14P C147 H14Q 105.2 . . ?
C148 C147 C146 135.2(6) . . ?
C148 C147 H14P 103.4 . . ?
C148 C147 H14Q 103.4 . . ?
C147 C148 H14R 109.8 . . ?
C147 C148 H14S 109.8 . . ?
H14R C148 H14S 108.3 . . ?
C149 C148 C147 109.3(5) . . ?
C149 C148 H14R 109.8 . . ?
C149 C148 H14S 109.8 . . ?
C148 C149 H14T 110.9 . . ?
C148 C149 H14U 110.9 . . ?
C148 C149 C150 104.2(6) . . ?
H14T C149 H14U 108.9 . . ?
C150 C149 H14T 110.9 . . ?
C150 C149 H14U 110.9 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
N4 C151 H15D 105.3 . . ?
N4 C151 H15E 105.3 . . ?
H15D C151 H15E 106.0 . . ?
C152 C151 N4 127.9(10) . . ?
C152 C151 H15D 105.3 . . ?
C152 C151 H15E 105.3 . . ?
C151 C152 H15F 102.9 . . ?
C151 C152 H15G 102.9 . . ?
C151 C152 C153 137.1(12) . . ?
H15F C152 H15G 105.0 . . ?
C153 C152 H15F 102.9 . . ?
C153 C152 H15G 102.9 . . ?
C152 C153 H15H 103.5 . . ?
C152 C153 H15I 103.5 . . ?
H15H C153 H15I 105.3 . . ?
C154 C153 C152 134.9(14) . . ?
C154 C153 H15H 103.5 . . ?
C154 C153 H15I 103.5 . . ?
C153 C154 H15J 109.9 . . ?
C153 C154 H15K 109.9 . . ?
H15J C154 H15K 108.3 . . ?
C155 C154 C153 109.1(10) . . ?
C155 C154 H15J 109.9 . . ?
C155 C154 H15K 109.9 . . ?
C154 C155 H15L 111.0 . . ?
C154 C155 H15M 111.0 . . ?
C154 C155 C156 104.0(10) . . ?
H15L C155 H15M 109.0 . . ?
C156 C155 H15L 110.9 . . ?
C156 C155 H15M 111.0 . . ?
C155 C156 H15N 109.5 . . ?
C155 C156 H15O 109.5 . . ?
C155 C156 H15P 109.5 . . ?
H15N C156 H15O 109.5 . . ?
H15N C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
N4 C157 H15Q 105.3 . . ?
N4 C157 H15R 105.3 . . ?
H15Q C157 H15R 106.0 . . ?
C158 C157 N4 127.9(11) . . ?
C158 C157 H15Q 105.3 . . ?
C158 C157 H15R 105.3 . . ?
C157 C158 H15S 102.8 . . ?
C157 C158 H15T 102.8 . . ?
C157 C158 C159 137.3(12) . . ?
H15S C158 H15T 105.0 . . ?
C159 C158 H15S 102.8 . . ?
C159 C158 H15T 102.8 . . ?
C158 C159 H15U 103.3 . . ?
C158 C159 H15V 103.3 . . ?
H15U C159 H15V 105.2 . . ?
C160 C159 C158 135.4(12) . . ?
C160 C159 H15U 103.3 . . ?
C160 C159 H15V 103.3 . . ?
C159 C160 H16A 109.8 . . ?
C159 C160 H16B 109.8 . . ?
H16A C160 H16B 108.3 . . ?
C161 C160 C159 109.3(9) . . ?
C161 C160 H16A 109.8 . . ?
C161 C160 H16B 109.8 . . ?
C160 C161 H16C 110.9 . . ?
C160 C161 H16D 110.9 . . ?
C160 C161 C162 104.2(10) . . ?
H16C C161 H16D 108.9 . . ?
C162 C161 H16C 110.9 . . ?
C162 C161 H16D 110.9 . . ?
C161 C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
C161 C162 H16G 109.5 . . ?
H16E C162 H16F 109.5 . . ?
H16E C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
N4 C163 H16H 105.2 . . ?
N4 C163 H16I 105.2 . . ?
H16H C163 H16I 106.0 . . ?
C164 C163 N4 128.2(5) . . ?
C164 C163 H16H 105.3 . . ?
C164 C163 H16I 105.2 . . ?
C163 C164 H16J 102.5 . . ?
C163 C164 H16K 102.5 . . ?
C163 C164 C165 138.5(6) . . ?
H16J C164 H16K 104.9 . . ?
C165 C164 H16J 102.5 . . ?
C165 C164 H16K 102.5 . . ?
C164 C165 H16L 103.3 . . ?
C164 C165 H16M 103.3 . . ?
H16L C165 H16M 105.2 . . ?
C166 C165 C164 135.3(7) . . ?
C166 C165 H16L 103.3 . . ?
C166 C165 H16M 103.4 . . ?
C165 C166 H16N 109.8 . . ?
C165 C166 H16O 109.8 . . ?
H16N C166 H16O 108.2 . . ?
C167 C166 C165 109.4(6) . . ?
C167 C166 H16N 109.8 . . ?
C167 C166 H16O 109.8 . . ?
C166 C167 H16P 110.9 . . ?
C166 C167 H16Q 110.9 . . ?
C166 C167 C168 104.2(6) . . ?
H16P C167 H16Q 108.9 . . ?
C168 C167 H16P 110.9 . . ?
C168 C167 H16Q 110.9 . . ?
C167 C168 H16R 109.5 . . ?
C167 C168 H16S 109.5 . . ?
C167 C168 H16T 109.5 . . ?
H16R C168 H16S 109.5 . . ?
H16R C168 H16T 109.5 . . ?
H16S C168 H16T 109.5 . . ?
C169 N5 C187 110.3(12) . . ?
C175 N5 C169 101.9(10) . . ?
C175 N5 C187 107.0(10) . . ?
C181 N5 C169 111.4(11) . . ?
C181 N5 C175 113.2(11) . . ?
C181 N5 C187 112.4(9) . . ?
N5 C169 H16U 103.1 . . ?
N5 C169 H16V 103.1 . . ?
H16U C169 H16V 105.1 . . ?
C170 C169 N5 136.1(11) . . ?
C170 C169 H16U 103.1 . . ?
C170 C169 H16V 103.1 . . ?
C169 C170 H17A 105.4 . . ?
C169 C170 H17B 105.4 . . ?
C169 C170 C171 127.6(10) . . ?
H17A C170 H17B 106.0 . . ?
C171 C170 H17A 105.4 . . ?
C171 C170 H17B 105.4 . . ?
C170 C171 H17C 105.2 . . ?
C170 C171 H17D 105.2 . . ?
C170 C171 C172 128.5(12) . . ?
H17C C171 H17D 105.9 . . ?
C172 C171 H17C 105.2 . . ?
C172 C171 H17D 105.2 . . ?
C171 C172 H17E 108.7 . . ?
C171 C172 H17F 108.7 . . ?
H17E C172 H17F 107.6 . . ?
C173 C172 C171 114.1(10) . . ?
C173 C172 H17E 108.7 . . ?
C173 C172 H17F 108.7 . . ?
C172 C173 H17G 110.1 . . ?
C172 C173 H17H 110.1 . . ?
C172 C173 C174 108.0(11) . . ?
H17G C173 H17H 108.4 . . ?
C174 C173 H17G 110.1 . . ?
C174 C173 H17H 110.1 . . ?
C173 C174 H17I 109.4 . . ?
C173 C174 H17J 109.5 . . ?
C173 C174 H17K 109.5 . . ?
H17I C174 H17J 109.5 . . ?
H17I C174 H17K 109.5 . . ?
H17J C174 H17K 109.5 . . ?
N5 C175 H17L 102.7 . . ?
N5 C175 H17M 102.7 . . ?
H17L C175 H17M 105.0 . . ?
C176 C175 N5 137.6(12) . . ?
C176 C175 H17L 102.7 . . ?
C176 C175 H17M 102.7 . . ?
C175 C176 H17N 105.8 . . ?
C175 C176 H17O 105.7 . . ?
C175 C176 C177 126.3(11) . . ?
H17N C176 H17O 106.2 . . ?
C177 C176 H17N 105.8 . . ?
C177 C176 H17O 105.7 . . ?
C176 C177 H17P 104.9 . . ?
C176 C177 H17Q 104.8 . . ?
C176 C177 C178 129.7(11) . . ?
H17P C177 H17Q 105.8 . . ?
C178 C177 H17P 104.9 . . ?
C178 C177 H17Q 104.8 . . ?
C177 C178 H17R 108.7 . . ?
C177 C178 H17S 108.8 . . ?
H17R C178 H17S 107.6 . . ?
C179 C178 C177 114.0(10) . . ?
C179 C178 H17R 108.7 . . ?
C179 C178 H17S 108.8 . . ?
C178 C179 H17T 110.1 . . ?
C178 C179 H17U 110.1 . . ?
C178 C179 C180 108.0(12) . . ?
H17T C179 H17U 108.4 . . ?
C180 C179 H17T 110.1 . . ?
C180 C179 H17U 110.1 . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
N5 C181 H18D 102.8 . . ?
N5 C181 H18E 102.9 . . ?
H18D C181 H18E 105.0 . . ?
C182 C181 N5 137.2(12) . . ?
C182 C181 H18D 102.8 . . ?
C182 C181 H18E 102.9 . . ?
C181 C182 H18F 105.4 . . ?
C181 C182 H18G 105.3 . . ?
C181 C182 C183 127.9(11) . . ?
H18F C182 H18G 106.0 . . ?
C183 C182 H18F 105.4 . . ?
C183 C182 H18G 105.3 . . ?
C182 C183 H18H 105.3 . . ?
C182 C183 H18I 105.2 . . ?
C182 C183 C184 128.2(12) . . ?
H18H C183 H18I 106.0 . . ?
C184 C183 H18H 105.3 . . ?
C184 C183 H18I 105.2 . . ?
C183 C184 H18J 108.6 . . ?
C183 C184 H18K 108.6 . . ?
H18J C184 H18K 107.6 . . ?
C185 C184 C183 114.6(10) . . ?
C185 C184 H18J 108.6 . . ?
C185 C184 H18K 108.7 . . ?
C184 C185 H18L 110.2 . . ?
C184 C185 H18M 110.1 . . ?
C184 C185 C186 107.9(12) . . ?
H18L C185 H18M 108.4 . . ?
C186 C185 H18L 110.1 . . ?
C186 C185 H18M 110.1 . . ?
C185 C186 H18N 109.5 . . ?
C185 C186 H18O 109.5 . . ?
C185 C186 H18P 109.5 . . ?
H18N C186 H18O 109.5 . . ?
H18N C186 H18P 109.5 . . ?
H18O C186 H18P 109.5 . . ?
N5 C187 H18Q 103.2 . . ?
N5 C187 H18R 103.2 . . ?
H18Q C187 H18R 105.1 . . ?
C188 C187 N5 136.0(11) . . ?
C188 C187 H18Q 103.2 . . ?
C188 C187 H18R 103.1 . . ?
C187 C188 H18S 105.0 . . ?
C187 C188 H18T 105.1 . . ?
C187 C188 C189 128.9(10) . . ?
H18S C188 H18T 105.9 . . ?
C189 C188 H18S 105.0 . . ?
C189 C188 H18T 105.1 . . ?
C188 C189 H18U 105.4 . . ?
C188 C189 H18V 105.4 . . ?
C188 C189 C190 127.6(11) . . ?
H18U C189 H18V 106.0 . . ?
C190 C189 H18U 105.4 . . ?
C190 C189 H18V 105.4 . . ?
C189 C190 H19A 108.7 . . ?
C189 C190 H19B 108.7 . . ?
H19A C190 H19B 107.6 . . ?
C191 C190 C189 114.3(10) . . ?
C191 C190 H19A 108.7 . . ?
C191 C190 H19B 108.7 . . ?
C190 C191 H19C 110.2 . . ?
C190 C191 H19D 110.1 . . ?
C190 C191 C192 107.8(12) . . ?
H19C C191 H19D 108.5 . . ?
C192 C191 H19C 110.2 . . ?
C192 C191 H19D 110.1 . . ?
C191 C192 H19E 109.4 . . ?
C191 C192 H19F 109.5 . . ?
C191 C192 H19G 109.5 . . ?
H19E C192 H19F 109.5 . . ?
H19E C192 H19G 109.5 . . ?
H19F C192 H19G 109.5 . . ?
C199 N6 C193 116.3(10) . . ?
C205 N6 C193 105.7(10) . . ?
C205 N6 C199 105.4(9) . . ?
C211 N6 C193 100.9(9) . . ?
C211 N6 C199 112.9(9) . . ?
C211 N6 C205 115.8(10) . . ?
N6 C193 H19H 107.3 . . ?
N6 C193 H19I 107.3 . . ?
H19H C193 H19I 106.9 . . ?
C194 C193 N6 120.0(9) . . ?
C194 C193 H19H 107.3 . . ?
C194 C193 H19I 107.3 . . ?
C193 C194 H19J 107.2 . . ?
C193 C194 H19K 107.1 . . ?
C193 C194 C195 120.7(11) . . ?
H19J C194 H19K 106.8 . . ?
C195 C194 H19J 107.1 . . ?
C195 C194 H19K 107.2 . . ?
C194 C195 H19L 109.3 . . ?
C194 C195 H19M 109.3 . . ?
H19L C195 H19M 108.0 . . ?
C196 C195 C194 111.4(9) . . ?
C196 C195 H19L 109.3 . . ?
C196 C195 H19M 109.3 . . ?
C195 C196 H19N 111.0 . . ?
C195 C196 H19O 111.0 . . ?
C195 C196 C197 103.6(9) . . ?
H19N C196 H19O 109.0 . . ?
C197 C196 H19N 111.0 . . ?
C197 C196 H19O 111.0 . . ?
C196 C197 H19P 111.9 . . ?
C196 C197 H19Q 111.8 . . ?
C196 C197 C198 99.6(11) . . ?
H19P C197 H19Q 109.6 . . ?
C198 C197 H19P 111.8 . . ?
C198 C197 H19Q 111.8 . . ?
C197 C198 H19R 109.5 . . ?
C197 C198 H19S 109.5 . . ?
C197 C198 H19T 109.5 . . ?
H19R C198 H19S 109.5 . . ?
H19R C198 H19T 109.5 . . ?
H19S C198 H19T 109.5 . . ?
N6 C199 H19U 107.2 . . ?
N6 C199 H19V 107.2 . . ?
H19U C199 H19V 106.8 . . ?
C200 C199 N6 120.5(10) . . ?
C200 C199 H19U 107.2 . . ?
C200 C199 H19V 107.2 . . ?
C199 C200 H20A 107.2 . . ?
C199 C200 H20B 107.2 . . ?
C199 C200 C201 120.3(11) . . ?
H20A C200 H20B 106.9 . . ?
C201 C200 H20A 107.2 . . ?
C201 C200 H20B 107.2 . . ?
C200 C201 H20C 109.3 . . ?
C200 C201 H20D 109.3 . . ?
H20C C201 H20D 107.9 . . ?
C202 C201 C200 111.8(9) . . ?
C202 C201 H20C 109.3 . . ?
C202 C201 H20D 109.3 . . ?
C201 C202 H20E 111.1 . . ?
C201 C202 H20F 111.0 . . ?
C201 C202 C203 103.5(9) . . ?
H20E C202 H20F 109.0 . . ?
C203 C202 H20E 111.1 . . ?
C203 C202 H20F 111.0 . . ?
C202 C203 H20G 111.8 . . ?
C202 C203 H20H 111.8 . . ?
C202 C203 C204 99.9(11) . . ?
H20G C203 H20H 109.5 . . ?
C204 C203 H20G 111.8 . . ?
C204 C203 H20H 111.8 . . ?
C203 C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
C203 C204 H20K 109.5 . . ?
H20I C204 H20J 109.5 . . ?
H20I C204 H20K 109.5 . . ?
H20J C204 H20K 109.5 . . ?
N6 C205 H20L 107.1 . . ?
N6 C205 H20M 107.1 . . ?
H20L C205 H20M 106.8 . . ?
C206 C205 N6 121.0(9) . . ?
C206 C205 H20L 107.1 . . ?
C206 C205 H20M 107.1 . . ?
C205 C206 H20N 107.2 . . ?
C205 C206 H20O 107.2 . . ?
C205 C206 C207 120.5(10) . . ?
H20N C206 H20O 106.8 . . ?
C207 C206 H20N 107.2 . . ?
C207 C206 H20O 107.2 . . ?
C206 C207 H20P 109.3 . . ?
C206 C207 H20Q 109.3 . . ?
H20P C207 H20Q 107.9 . . ?
C208 C207 C206 111.7(10) . . ?
C208 C207 H20P 109.3 . . ?
C208 C207 H20Q 109.3 . . ?
C207 C208 H20R 111.1 . . ?
C207 C208 H20S 111.1 . . ?
C207 C208 C209 103.5(10) . . ?
H20R C208 H20S 109.0 . . ?
C209 C208 H20R 111.1 . . ?
C209 C208 H20S 111.1 . . ?
C208 C209 H20T 111.8 . . ?
C208 C209 H20U 111.8 . . ?
C208 C209 C210 99.7(10) . . ?
H20T C209 H20U 109.6 . . ?
C210 C209 H20T 111.8 . . ?
C210 C209 H20U 111.9 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
N6 C211 H21D 107.4 . . ?
N6 C211 H21E 107.4 . . ?
H21D C211 H21E 106.9 . . ?
C212 C211 N6 119.8(10) . . ?
C212 C211 H21D 107.4 . . ?
C212 C211 H21E 107.4 . . ?
C211 C212 H21F 107.3 . . ?
C211 C212 H21G 107.3 . . ?
C211 C212 C213 120.0(11) . . ?
H21F C212 H21G 106.9 . . ?
C213 C212 H21F 107.3 . . ?
C213 C212 H21G 107.3 . . ?
C212 C213 H21H 109.3 . . ?
C212 C213 H21I 109.2 . . ?
H21H C213 H21I 107.9 . . ?
C214 C213 C212 111.8(9) . . ?
C214 C213 H21H 109.3 . . ?
C214 C213 H21I 109.2 . . ?
C213 C214 H21J 111.1 . . ?
C213 C214 H21K 111.1 . . ?
C213 C214 C215 103.4(9) . . ?
H21J C214 H21K 109.0 . . ?
C215 C214 H21J 111.1 . . ?
C215 C214 H21K 111.1 . . ?
C214 C215 H21L 111.8 . . ?
C214 C215 H21M 111.8 . . ?
C214 C215 C216 99.8(10) . . ?
H21L C215 H21M 109.5 . . ?
C216 C215 H21L 111.8 . . ?
C216 C215 H21M 111.8 . . ?
C215 C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
C215 C216 H21P 109.5 . . ?
H21N C216 H21O 109.5 . . ?
H21N C216 H21P 109.5 . . ?
H21O C216 H21P 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O35 H35 O37 0.85 2.02 2.724(15) 140.1 . yes
O35 H35A O36 0.85 2.25 2.923(16) 136.5 . yes
O36 H36 O35 0.85 2.24 2.923(16) 137.2 . yes
O36 H36A O37 0.85 2.09 2.735(18) 131.8 . yes
O37 H37 O36 0.85 2.08 2.735(18) 133.1 . yes
O37 H37A O35 0.85 2.12 2.724(15) 127.6 . yes
O72 H72 O74 0.96 1.91 2.697(16) 137.3 . yes
O72 H72A O73 0.96 2.09 2.846(15) 134.0 . yes
O73 H73 O72 0.96 2.12 2.846(15) 131.2 . yes
O73 H73A O74 0.96 2.00 2.699(17) 128.4 . yes
O74 H74 O73 0.96 1.96 2.699(17) 132.1 . yes
O74 H74A O72 0.96 2.03 2.697(16) 124.6 . yes

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
Si1 C1 C2 C3 168.3(18) . . . . ?
Si1 C1 C6 C5 -169.8(16) . . . . ?
Si1 C1 C6 C7 12(2) . . . . ?
Si2 C13 C14 C15 179(3) . . . . ?
Si2 C13 C18 C17 178(3) . . . . ?
Si2 C13 C18 C19 6(4) . . . . ?
Si3 C25 C26 C27 -175.8(13) . . . . ?
Si3 C25 C30 C29 175.4(13) . . . . ?
Si3 C25 C30 C31 -7(3) . . . . ?
O1 W1 O10 W2 171.2(7) . . . . ?
O1 W1 O12 W6 118.8(12) . . . . ?
O3 W3 O15 W2 125.9(13) . . . . ?
O3 W3 O18 W4 169.9(9) . . . . ?
O4 W4 O18 W3 -170.2(8) . . . . ?
O4 W4 O22 W5 -127.9(12) . . . . ?
O6 W6 O25 W5 -172.1(6) . . . . ?
O6 W6 O29 W9 131.1(13) . . . . ?
O8 W8 O27 W5 134.2(10) . . . . ?
O8 W8 O31 W7 169.1(7) . . . . ?
O9 W9 O13 W1 131.2(14) . . . . ?
O9 W9 O29 W6 -133.4(13) . . . . ?
O9 W9 O33 W7 -170.5(7) . . . . ?
O10 W1 O12 W6 -56.5(19) . . . . ?
O11 W1 O10 W2 -7.9(6) . . . . ?
O11 W1 O12 W6 -61.9(12) . . . . ?
O11 P1 O19 W3 -54.0(8) . . . . ?
O11 P1 O19 W4 177.3(6) . . . . ?
O11 P1 O26 W5 -179.3(6) . . . . ?
O11 P1 O26 W6 53.4(8) . . . . ?
O11 P1 O32 W7 63.3(7) . . . . ?
O11 P1 O32 W8 -178.6(5) . . . . ?
O11 P1 O32 W9 -57.8(7) . . . . ?
O12 W1 O10 W2 -13.6(17) . . . . ?
O12 W6 O25 W5 5.2(15) . . . . ?
O12 W6 O29 W9 28.2(13) . . . . ?
O13 W1 O10 W2 -90.6(7) . . . . ?
O13 W1 O12 W6 21.1(12) . . . . ?
O13 W9 O29 W6 -29.1(12) . . . . ?
O13 W9 O33 W7 83.5(7) . . . . ?
O14 W1 O10 W2 70.1(7) . . . . ?
O14 W1 O12 W6 -139.1(12) . . . . ?
O14 Si1 O17 W2 -16.7(11) . . . . ?
O14 Si1 C1 C2 130.7(15) . . . . ?
O14 Si1 C1 C6 -59.4(17) . . . . ?
O15 W3 O18 W4 -12(2) . . . . ?
O17 Si1 O14 W1 17.6(10) . . . . ?
O17 Si1 C1 C2 -107.8(16) . . . . ?
O17 Si1 C1 C6 62.0(17) . . . . ?
O18 W3 O15 W2 -52(2) . . . . ?
O18 W4 O22 W5 46(2) . . . . ?
O19 W3 O15 W2 -56.5(12) . . . . ?
O19 W3 O18 W4 -7.6(7) . . . . ?
O19 W4 O18 W3 7.6(7) . . . . ?
O19 W4 O22 W5 54.0(11) . . . . ?
O19 P1 O11 W1 -178.7(6) . . . . ?
O19 P1 O11 W2 52.5(8) . . . . ?
O19 P1 O26 W5 -54.1(8) . . . . ?
O19 P1 O26 W6 178.6(5) . . . . ?
O19 P1 O32 W7 -57.7(6) . . . . ?
O19 P1 O32 W8 60.4(7) . . . . ?
O19 P1 O32 W9 -178.9(5) . . . . ?
O20 W3 O15 W2 22.1(12) . . . . ?
O20 W3 O18 W4 -86.5(8) . . . . ?
O21 W3 O15 W2 -138.7(13) . . . . ?
O21 W3 O18 W4 74.0(8) . . . . ?
O21 Si2 O24 W4 -21.9(13) . . . . ?
O22 W4 O18 W3 15(2) . . . . ?
O23 W4 O18 W3 90.4(8) . . . . ?
O23 W4 O22 W5 -29.9(11) . . . . ?
O23 W8 O27 W5 30.9(10) . . . . ?
O23 W8 O31 W7 -87.0(7) . . . . ?
O24 W4 O18 W3 -72.0(8) . . . . ?
O24 W4 O22 W5 132.6(12) . . . . ?
O24 Si2 O21 W3 20.5(12) . . . . ?
O25 W6 O29 W9 -128.1(13) . . . . ?
O26 W6 O25 W5 5.1(5) . . . . ?
O26 W6 O29 W9 -54.4(12) . . . . ?
O26 P1 O11 W1 -52.3(8) . . . . ?
O26 P1 O11 W2 178.9(6) . . . . ?
O26 P1 O19 W3 -178.5(6) . . . . ?
O26 P1 O19 W4 52.8(8) . . . . ?
O26 P1 O32 W7 -179.2(5) . . . . ?
O26 P1 O32 W8 -61.1(7) . . . . ?
O26 P1 O32 W9 59.7(6) . . . . ?
O27 W8 O31 W7 -18.7(17) . . . . ?
O28 Si3 O30 W6 -31.1(9) . . . . ?
O28 Si3 C25 C26 -98.8(13) . . . . ?
O28 Si3 C25 C30 84.2(16) . . . . ?
O29 W6 O25 W5 90.3(6) . . . . ?
O29 W9 O13 W1 31.0(14) . . . . ?
O29 W9 O33 W7 7.6(15) . . . . ?
O30 W6 O25 W5 -70.8(6) . . . . ?
O30 W6 O29 W9 -50(2) . . . . ?
O30 Si3 O28 W5 31.1(10) . . . . ?
O30 Si3 C25 C26 17.6(14) . . . . ?
O30 Si3 C25 C30 -159.5(14) . . . . ?
O31 W8 O27 W5 -37.9(19) . . . . ?
O32 W8 O27 W5 -52.6(10) . . . . ?
O32 W8 O31 W7 -3.5(6) . . . . ?
O32 W9 O13 W1 -54.2(13) . . . . ?
O32 W9 O29 W6 54.4(12) . . . . ?
O32 W9 O33 W7 1.3(5) . . . . ?
O32 P1 O11 W1 61.9(7) . . . . ?
O32 P1 O11 W2 -66.9(8) . . . . ?
O32 P1 O19 W3 65.4(7) . . . . ?
O32 P1 O19 W4 -63.3(7) . . . . ?
O32 P1 O26 W5 64.2(8) . . . . ?
O32 P1 O26 W6 -63.1(7) . . . . ?
O33 W9 O13 W1 -124.7(14) . . . . ?
O33 W9 O29 W6 48.5(19) . . . . ?
O34 W8 O27 W5 -128.4(10) . . . . ?
O34 W8 O31 W7 71.3(7) . . . . ?
O34 W9 O13 W1 -42(2) . . . . ?
O34 W9 O29 W6 128.4(13) . . . . ?
O34 W9 O33 W7 -73.0(7) . . . . ?
O35 Si1 O14 W1 -102.5(9) . . . . ?
O35 Si1 O17 W2 105.1(10) . . . . ?
O35 Si1 C1 C2 8.1(18) . . . . ?
O35 Si1 C1 C6 178.0(15) . . . . ?
O36 Si2 O21 W3 -97.2(11) . . . . ?
O36 Si2 O24 W4 97.1(11) . . . . ?
O37 Si3 O28 W5 -93.1(10) . . . . ?
O37 Si3 O30 W6 93.1(9) . . . . ?
O37 Si3 C25 C26 137.7(12) . . . . ?
O37 Si3 C25 C30 -39.3(16) . . . . ?
C1 Si1 O14 W1 138.3(9) . . . . ?
C1 Si1 O17 W2 -141.1(10) . . . . ?
C1 C2 C3 C4 6(4) . . . . ?
C1 C6 C7 C8 -98(2) . . . . ?
C1 C6 C7 C12 82(3) . . . . ?
C2 C1 C6 C5 0(3) . . . . ?
C2 C1 C6 C7 -177.5(17) . . . . ?
C2 C3 C4 C5 -8(4) . . . . ?
C3 C4 C5 C6 7(4) . . . . ?
C4 C5 C6 C1 -3(3) . . . . ?
C4 C5 C6 C7 175(2) . . . . ?
C5 C6 C7 C8 84(3) . . . . ?
C5 C6 C7 C12 -96(3) . . . . ?
C6 C1 C2 C3 -2(3) . . . . ?
C6 C7 C8 C9 -176(2) . . . . ?
C6 C7 C12 C11 180(2) . . . . ?
C7 C8 C9 C10 -3(4) . . . . ?
C8 C7 C12 C11 0(3) . . . . ?
C8 C9 C10 C11 -3(4) . . . . ?
C9 C10 C11 C12 7(4) . . . . ?
C10 C11 C12 C7 -5(4) . . . . ?
C12 C7 C8 C9 4(3) . . . . ?
C13 Si2 O21 W3 136.1(11) . . . . ?
C13 Si2 O24 W4 -140.3(12) . . . . ?
C13 C14 C15 C16 -3(6) . . . . ?
C13 C18 C19 C20 133(3) . . . . ?
C13 C18 C19 C24 -47(4) . . . . ?
C14 C13 C18 C17 -5(4) . . . . ?
C14 C13 C18 C19 -177(3) . . . . ?
C14 C15 C16 C17 8(6) . . . . ?
C15 C16 C17 C18 -11(6) . . . . ?
C16 C17 C18 C13 10(5) . . . . ?
C16 C17 C18 C19 -177(3) . . . . ?
C17 C18 C19 C20 -39(4) . . . . ?
C17 C18 C19 C24 141(3) . . . . ?
C18 C13 C14 C15 2(5) . . . . ?
C18 C19 C20 C21 172(3) . . . . ?
C18 C19 C24 C23 -177(2) . . . . ?
C19 C20 C21 C22 9(6) . . . . ?
C20 C19 C24 C23 3(4) . . . . ?
C20 C21 C22 C23 -5(5) . . . . ?
C21 C22 C23 C24 1(5) . . . . ?
C22 C23 C24 C19 0(4) . . . . ?
C24 C19 C20 C21 -8(5) . . . . ?
C25 Si3 O28 W5 146.7(10) . . . . ?
C25 Si3 O30 W6 -150.5(9) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C25 C30 C31 C32 133.4(19) . . . . ?
C25 C30 C31 C36 -46(3) . . . . ?
C26 C25 C30 C29 -2(2) . . . . ?
C26 C25 C30 C31 176.1(16) . . . . ?
C26 C27 C28 C29 2(4) . . . . ?
C27 C28 C29 C30 -3(4) . . . . ?
C28 C29 C30 C25 2(3) . . . . ?
C28 C29 C30 C31 -176(2) . . . . ?
C29 C30 C31 C32 -49(2) . . . . ?
C29 C30 C31 C36 131.5(19) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
C30 C31 C32 C33 -177(2) . . . . ?
C30 C31 C36 C35 179.0(16) . . . . ?
C31 C32 C33 C34 -4(4) . . . . ?
C32 C31 C36 C35 -1(3) . . . . ?
C32 C33 C34 C35 4(4) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C34 C35 C36 C31 1(3) . . . . ?
C36 C31 C32 C33 3(3) . . . . ?
Si4 C37 C38 C39 178(3) . . . . ?
Si4 C37 C42 C41 -179.1(18) . . . . ?
Si4 C37 C42 C43 6(3) . . . . ?
Si4 C37 C42 C43' 2(3) . . . . ?
Si5 C49 C50 C51 179.7(18) . . . . ?
Si5 C49 C54 C53 179.0(14) . . . . ?
Si5 C49 C54 C55 5(2) . . . . ?
Si6 C61 C62 C63 -171.3(13) . . . . ?
Si6 C61 C66 C65 170.1(15) . . . . ?
Si6 C61 C66 C67 -3.1(18) . . . . ?
Si6 C61' C62' C63' -177.1(10) . . . . ?
Si6 C61' C66' C65' 176.9(11) . . . . ?
Si6 C61' C66' C67' -6.8(15) . . . . ?
O38 W10 O47 W11 169.0(8) . . . . ?
O38 W10 O49 W15 121.9(17) . . . . ?
O40 W12 O52 W11 126.4(11) . . . . ?
O40 W12 O55 W13 171.6(7) . . . . ?
O41 W13 O55 W12 -171.0(8) . . . . ?
O41 W13 O59 W14 -123.7(13) . . . . ?
O42 W14 O64 W18 -131.0(14) . . . . ?
O43 W15 O49 W10 -123.1(17) . . . . ?
O43 W15 O62 W14 -172.3(9) . . . . ?
O43 W15 O66 W17 136.1(15) . . . . ?
O44 W16 O68 W18 -171.3(10) . . . . ?
O45 W17 O50 W10 130.2(18) . . . . ?
O45 W17 O66 W15 -138.1(15) . . . . ?
O45 W17 O70 W16 -169.3(9) . . . . ?
O46 W18 O64 W14 134.6(14) . . . . ?
O46 W18 O68 W16 168.9(9) . . . . ?
O47 W10 O49 W15 -54(3) . . . . ?
O48 W10 O47 W11 -8.2(6) . . . . ?
O48 W10 O49 W15 -60.6(16) . . . . ?
O48 P2 O56 W12 -54.9(8) . . . . ?
O48 P2 O56 W13 177.4(6) . . . . ?
O48 P2 O63 W14 -178.4(6) . . . . ?
O48 P2 O63 W15 54.9(9) . . . . ?
O48 P2 O69 W16 62.7(8) . . . . ?
O48 P2 O69 W17 -59.2(9) . . . . ?
O48 P2 O69 W18 178.2(7) . . . . ?
O49 W10 O47 W11 -15.2(19) . . . . ?
O49 W15 O62 W14 10(2) . . . . ?
O49 W15 O66 W17 33.3(15) . . . . ?
O50 W10 O47 W11 -92.0(8) . . . . ?
O50 W10 O49 W15 24.0(16) . . . . ?
O50 W17 O66 W15 -33.7(15) . . . . ?
O50 W17 O70 W16 85.5(9) . . . . ?
O51 W10 O47 W11 69.1(8) . . . . ?
O51 W10 O49 W15 -137.2(16) . . . . ?
O51 Si4 O54 W11 -19.3(10) . . . . ?
O51 Si4 C37 C38 105(2) . . . . ?
O51 Si4 C37 C42 -74(2) . . . . ?
O52 W12 O55 W13 -7.7(17) . . . . ?
O53 W16 O68 W18 15(2) . . . . ?
O54 Si4 O51 W10 17.3(11) . . . . ?
O54 Si4 C37 C38 -132.9(19) . . . . ?
O54 Si4 C37 C42 49(2) . . . . ?
O55 W12 O52 W11 -54.3(18) . . . . ?
O55 W13 O59 W14 49(2) . . . . ?
O56 W12 O52 W11 -55.5(11) . . . . ?
O56 W12 O55 W13 -6.5(6) . . . . ?
O56 W13 O55 W12 6.6(6) . . . . ?
O56 W13 O59 W14 58.4(13) . . . . ?
O56 P2 O48 W10 -179.3(5) . . . . ?
O56 P2 O48 W11 53.1(8) . . . . ?
O56 P2 O63 W14 -55.0(9) . . . . ?
O56 P2 O63 W15 178.3(6) . . . . ?
O56 P2 O69 W16 -57.8(8) . . . . ?
O56 P2 O69 W17 -179.8(6) . . . . ?
O56 P2 O69 W18 57.6(9) . . . . ?
O57 W12 O52 W11 23.3(11) . . . . ?
O57 W12 O55 W13 -85.4(7) . . . . ?
O57 W16 O68 W18 87.9(9) . . . . ?
O58 W12 O52 W11 -137.1(12) . . . . ?
O58 W12 O55 W13 74.8(7) . . . . ?
O58 Si5 O61 W13 -25.3(11) . . . . ?
O59 W13 O55 W12 15.8(18) . . . . ?
O59 W14 O64 W18 -28.2(14) . . . . ?
O60 W13 O55 W12 88.4(7) . . . . ?
O60 W13 O59 W14 -25.0(13) . . . . ?
O60 W18 O64 W14 28.7(14) . . . . ?
O60 W18 O68 W16 -84.7(8) . . . . ?
O61 W13 O55 W12 -72.2(7) . . . . ?
O61 W13 O59 W14 136.0(13) . . . . ?
O61 Si5 O58 W12 26.0(11) . . . . ?
O62 W14 O64 W18 129.7(14) . . . . ?
O62 W15 O49 W10 55(3) . . . . ?
O62 W15 O66 W17 -123.2(16) . . . . ?
O63 W14 O64 W18 54.7(13) . . . . ?
O63 W15 O49 W10 59.5(16) . . . . ?
O63 W15 O62 W14 4.9(7) . . . . ?
O63 W15 O66 W17 -49.2(15) . . . . ?
O63 P2 O48 W10 -53.9(8) . . . . ?
O63 P2 O48 W11 178.6(6) . . . . ?
O63 P2 O56 W12 -178.8(6) . . . . ?
O63 P2 O56 W13 53.5(8) . . . . ?
O63 P2 O69 W16 -179.2(6) . . . . ?
O63 P2 O69 W17 58.8(8) . . . . ?
O63 P2 O69 W18 -63.8(9) . . . . ?
O64 W18 O68 W16 -13(2) . . . . ?
O65 W14 O64 W18 49(3) . . . . ?
O65 Si6 O67 W15 -29.3(12) . . . . ?
O65 Si6 C61 C62 -104.7(10) . . . . ?
O65 Si6 C61 C66 84.1(13) . . . . ?
O66 W15 O49 W10 -26.1(16) . . . . ?
O66 W15 O62 W14 91.2(9) . . . . ?
O66 W17 O50 W10 31.8(17) . . . . ?
O66 W17 O70 W16 16.2(19) . . . . ?
O67 W15 O49 W10 136.1(17) . . . . ?
O67 W15 O62 W14 -70.5(9) . . . . ?
O67 W15 O66 W17 -41(3) . . . . ?
O67 Si6 O65 W14 30.8(13) . . . . ?
O67 Si6 C61 C62 7.0(10) . . . . ?
O67 Si6 C61 C66 -164.2(11) . . . . ?
O68 W18 O64 W14 -43(2) . . . . ?
O69 W16 O68 W18 2.2(7) . . . . ?
O69 W17 O50 W10 -54.5(17) . . . . ?
O69 W17 O66 W15 48.5(15) . . . . ?
O69 W17 O70 W16 3.4(7) . . . . ?
O69 W18 O64 W14 -54.0(13) . . . . ?
O69 W18 O68 W16 -2.1(7) . . . . ?
O69 P2 O48 W10 60.0(8) . . . . ?
O69 P2 O48 W11 -67.6(9) . . . . ?
O69 P2 O56 W12 65.6(8) . . . . ?
O69 P2 O56 W13 -62.1(8) . . . . ?
O69 P2 O63 W14 64.2(8) . . . . ?
O69 P2 O63 W15 -62.5(8) . . . . ?
O70 W16 O68 W18 -68.9(9) . . . . ?
O70 W17 O50 W10 -124.2(18) . . . . ?
O70 W17 O66 W15 37(2) . . . . ?
O71 W17 O50 W10 -46(3) . . . . ?
O71 W17 O66 W15 121.6(16) . . . . ?
O71 W17 O70 W16 -69.8(9) . . . . ?
O71 W18 O64 W14 -129.0(14) . . . . ?
O71 W18 O68 W16 71.5(9) . . . . ?
O72 Si4 O51 W10 -101.6(10) . . . . ?
O72 Si4 O54 W11 100.2(9) . . . . ?
O72 Si4 C37 C38 -15(2) . . . . ?
O72 Si4 C37 C42 166.8(19) . . . . ?
O73 Si5 O58 W12 -91.6(10) . . . . ?
O73 Si5 O61 W13 95.1(10) . . . . ?
O74 Si6 O65 W14 -92.7(12) . . . . ?
O74 Si6 O67 W15 95.5(10) . . . . ?
O74 Si6 C61 C62 127.4(9) . . . . ?
O74 Si6 C61 C66 -43.9(13) . . . . ?
C37 Si4 O51 W10 141.1(10) . . . . ?
C37 Si4 O54 W11 -143.6(10) . . . . ?
C37 C38 C39 C40 4(6) . . . . ?
C37 C42 C43 C44 -130.5(18) . . . . ?
C37 C42 C43 C48 53(2) . . . . ?
C37 C42 C43' C44' -117.9(18) . . . . ?
C37 C42 C43' C48' 62(2) . . . . ?
C38 C37 C42 C41 3(3) . . . . ?
C38 C37 C42 C43 -172(2) . . . . ?
C38 C37 C42 C43' -176(2) . . . . ?
C38 C39 C40 C41 -4(5) . . . . ?
C39 C40 C41 C42 4(5) . . . . ?
C40 C41 C42 C37 -3(4) . . . . ?
C40 C41 C42 C43 172(3) . . . . ?
C40 C41 C42 C43' 176(3) . . . . ?
C41 C42 C43 C44 54(2) . . . . ?
C41 C42 C43 C48 -122.1(19) . . . . ?
C41 C42 C43' C44' 63(2) . . . . ?
C41 C42 C43' C48' -117.3(19) . . . . ?
C42 C37 C38 C39 -3(4) . . . . ?
C42 C43 C44 C45 -176.7(15) . . . . ?
C42 C43 C48 C47 176.9(14) . . . . ?
C42 C43' C44' C45' 179.5(13) . . . . ?
C42 C43' C48' C47' -179.5(15) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C44 C43 C48 C47 0.0(6) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C45 C46 C47 C48 -0.1(6) . . . . ?
C46 C47 C48 C43 0.0(6) . . . . ?
C48 C43 C44 C45 0.0(6) . . . . ?
C43' C44' C45' C46' 0.0(6) . . . . ?
C44' C43' C48' C47' 0.0(6) . . . . ?
C44' C45' C46' C47' 0.0(6) . . . . ?
C45' C46' C47' C48' -0.1(6) . . . . ?
C46' C47' C48' C43' 0.1(6) . . . . ?
C48' C43' C44' C45' 0.0(6) . . . . ?
C49 Si5 O58 W12 143.9(9) . . . . ?
C49 Si5 O61 W13 -142.9(9) . . . . ?
C49 C50 C51 C52 -1(4) . . . . ?
C49 C54 C55 C56 133(2) . . . . ?
C49 C54 C55 C60 -45(3) . . . . ?
C50 C49 C54 C53 -4(3) . . . . ?
C50 C49 C54 C55 -178.0(17) . . . . ?
C50 C51 C52 C53 0(4) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C52 C53 C54 C49 4(3) . . . . ?
C52 C53 C54 C55 178.3(19) . . . . ?
C53 C54 C55 C56 -41(3) . . . . ?
C53 C54 C55 C60 140.3(18) . . . . ?
C54 C49 C50 C51 2(3) . . . . ?
C54 C55 C56 C57 -180(2) . . . . ?
C54 C55 C60 C59 178.0(18) . . . . ?
C55 C56 C57 C58 3(4) . . . . ?
C56 C55 C60 C59 -1(3) . . . . ?
C56 C57 C58 C59 -3(4) . . . . ?
C57 C58 C59 C60 2(3) . . . . ?
C58 C59 C60 C55 0(3) . . . . ?
C60 C55 C56 C57 -1(3) . . . . ?
C61 Si6 O65 W14 138.0(11) . . . . ?
C61 Si6 O67 W15 -141.1(11) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C61 C66 C67 C68 147.1(11) . . . . ?
C61 C66 C67 C72 -34.6(18) . . . . ?
C62 C61 C66 C65 0.0(6) . . . . ?
C62 C61 C66 C67 -173.1(17) . . . . ?
C62 C63 C64 C65 0.0(6) . . . . ?
C63 C64 C65 C66 0.0(6) . . . . ?
C64 C65 C66 C61 0.0(6) . . . . ?
C64 C65 C66 C67 173.8(15) . . . . ?
C65 C66 C67 C68 -26.5(17) . . . . ?
C65 C66 C67 C72 151.8(10) . . . . ?
C66 C61 C62 C63 0.0(6) . . . . ?
C66 C67 C68 C69 178.4(15) . . . . ?
C66 C67 C72 C71 -178.5(15) . . . . ?
C67 C68 C69 C70 0.0(6) . . . . ?
C68 C67 C72 C71 0.0(6) . . . . ?
C68 C69 C70 C71 0.0(6) . . . . ?
C69 C70 C71 C72 0.0(6) . . . . ?
C70 C71 C72 C67 0.0(6) . . . . ?
C72 C67 C68 C69 0.0(6) . . . . ?
C61' Si6 O65 W14 149.4(10) . . . . ?
C61' Si6 O67 W15 -151.5(9) . . . . ?
C61' C62' C63' C64' 0.0(6) . . . . ?
C61' C66' C67' C68' 143.6(10) . . . . ?
C61' C66' C67' C72' -36.5(15) . . . . ?
C62' C61' C66' C65' 0.0(6) . . . . ?
C62' C61' C66' C67' 176.3(14) . . . . ?
C62' C63' C64' C65' 0.0(6) . . . . ?
C63' C64' C65' C66' 0.1(6) . . . . ?
C64' C65' C66' C61' -0.1(6) . . . . ?
C64' C65' C66' C67' -177.0(12) . . . . ?
C65' C66' C67' C68' -39.9(12) . . . . ?
C65' C66' C67' C72' 140.0(9) . . . . ?
C66' C61' C62' C63' 0.0(6) . . . . ?
C66' C67' C68' C69' -180.0(12) . . . . ?
C66' C67' C72' C71' 179.9(11) . . . . ?
C67' C68' C69' C70' -0.1(6) . . . . ?
C68' C67' C72' C71' -0.1(6) . . . . ?
C68' C69' C70' C71' 0.1(6) . . . . ?
C69' C70' C71' C72' -0.1(6) . . . . ?
C70' C71' C72' C67' 0.1(6) . . . . ?
C72' C67' C68' C69' 0.1(6) . . . . ?
N1 C73 C74 C75 -178.7(17) . . . . ?
N1 C79 C80 C81 178.0(12) . . . . ?
N1 C85 C86 C87 168.8(15) . . . . ?
N1 C91 C92 C93 -172.8(17) . . . . ?
C73 N1 C79 C80 -48.6(18) . . . . ?
C73 N1 C85 C86 175.1(17) . . . . ?
C73 N1 C91 C92 58.3(19) . . . . ?
C73 C74 C75 C76 -173.7(19) . . . . ?
C74 C75 C76 C77 -163.2(17) . . . . ?
C75 C76 C77 C78 -74(2) . . . . ?
C79 N1 C73 C74 -54(2) . . . . ?
C79 N1 C85 C86 53(2) . . . . ?
C79 N1 C91 C92 177.6(17) . . . . ?
C79 C80 C81 C82 76.5(16) . . . . ?
C80 C81 C82 C83 105.9(17) . . . . ?
C81 C82 C83 C84 -130(2) . . . . ?
C85 N1 C73 C74 -176.4(18) . . . . ?
C85 N1 C79 C80 71.2(17) . . . . ?
C85 N1 C91 C92 -63.0(19) . . . . ?
C85 C86 C87 C88 151.1(17) . . . . ?
C86 C87 C88 C89 179.9(16) . . . . ?
C87 C88 C89 C90 -141(2) . . . . ?
C91 N1 C73 C74 60(2) . . . . ?
C91 N1 C79 C80 -170.2(15) . . . . ?
C91 N1 C85 C86 -59.7(19) . . . . ?
C91 C92 C93 C94 176(2) . . . . ?
C92 C93 C94 C95 178(3) . . . . ?
C93 C94 C95 C96 168(3) . . . . ?
N2 C97 C98 C99 -172.1(11) . . . . ?
N2 C103 C104 C105 171.8(11) . . . . ?
N2 C109 C110 C111 -163.7(15) . . . . ?
N2 C115 C116 C117 -157.3(10) . . . . ?
C97 N2 C103 C104 52.8(16) . . . . ?
C97 N2 C109 C110 175.8(15) . . . . ?
C97 N2 C115 C116 -61.0(13) . . . . ?
C97 C98 C99 C100 -65.1(17) . . . . ?
C98 C99 C100 C101 -167.4(12) . . . . ?
C99 C100 C101 C102 95.1(19) . . . . ?
C103 N2 C97 C98 60.8(16) . . . . ?
C103 N2 C109 C110 -66.4(16) . . . . ?
C103 N2 C115 C116 179.5(12) . . . . ?
C103 C104 C105 C106 64.6(17) . . . . ?
C104 C105 C106 C107 174.0(13) . . . . ?
C105 C106 C107 C108 -165.4(15) . . . . ?
C109 N2 C97 C98 179.5(14) . . . . ?
C109 N2 C103 C104 -66.2(15) . . . . ?
C109 N2 C115 C116 59.9(14) . . . . ?
C109 C110 C111 C112 -176.2(14) . . . . ?
C110 C111 C112 C113 -76(2) . . . . ?
C111 C112 C113 C114 175.7(15) . . . . ?
C115 N2 C97 C98 -60.2(15) . . . . ?
C115 N2 C103 C104 174.7(13) . . . . ?
C115 N2 C109 C110 53.7(17) . . . . ?
C115 C116 C117 C118 84.8(17) . . . . ?
C116 C117 C118 C119 172.9(16) . . . . ?
C117 C118 C119 C120 174.5(19) . . . . ?
N3 C121 C122 C123 176(2) . . . . ?
N3 C127 C128 C129 177.9(15) . . . . ?
N3 C133 C134 C135 -164(2) . . . . ?
N3 C139 C140 C141 -167.4(17) . . . . ?
C121 N3 C127 C128 64(2) . . . . ?
C121 N3 C133 C134 176(2) . . . . ?
C121 N3 C139 C140 -62.6(19) . . . . ?
C121 C122 C123 C124 172(2) . . . . ?
C122 C123 C124 C125 -177(2) . . . . ?
C123 C124 C125 C126 61(3) . . . . ?
C127 N3 C121 C122 52(2) . . . . ?
C127 N3 C133 C134 -58(2) . . . . ?
C127 N3 C139 C140 178.7(19) . . . . ?
C127 C128 C129 C130 67(2) . . . . ?
C128 C129 C130 C131 82(2) . . . . ?
C129 C130 C131 C132 -55(3) . . . . ?
C133 N3 C121 C122 178(2) . . . . ?
C133 N3 C127 C128 -62(2) . . . . ?
C133 N3 C139 C140 59(2) . . . . ?
C133 C134 C135 C136 -178(2) . . . . ?
C134 C135 C136 C137 -175(3) . . . . ?
C135 C136 C137 C138 180(3) . . . . ?
C139 N3 C121 C122 -60(2) . . . . ?
C139 N3 C127 C128 178.7(19) . . . . ?
C139 N3 C133 C134 56(2) . . . . ?
C139 C140 C141 C142 178(2) . . . . ?
C140 C141 C142 C143 163(2) . . . . ?
C141 C142 C143 C144 157(2) . . . . ?
N4 C145 C146 C147 178.2(9) . . . . ?
N4 C151 C152 C153 175(2) . . . . ?
N4 C157 C158 C159 62(3) . . . . ?
N4 C163 C164 C165 -53.8(17) . . . . ?
C145 N4 C151 C152 48(2) . . . . ?
C145 N4 C157 C158 -153.9(15) . . . . ?
C145 N4 C163 C164 2.4(13) . . . . ?
C145 C146 C147 C148 -151.1(11) . . . . ?
C146 C147 C148 C149 -169.9(10) . . . . ?
C147 C148 C149 C150 -171.3(10) . . . . ?
C151 N4 C145 C146 51.2(13) . . . . ?
C151 N4 C157 C158 87.4(19) . . . . ?
C151 N4 C163 C164 117.8(11) . . . . ?
C151 C152 C153 C154 150(2) . . . . ?
C152 C153 C154 C155 94(4) . . . . ?
C153 C154 C155 C156 167(4) . . . . ?
C157 N4 C145 C146 -69.2(13) . . . . ?
C157 N4 C151 C152 169.8(18) . . . . ?
C157 N4 C163 C164 -118.1(13) . . . . ?
C157 C158 C159 C160 -110(3) . . . . ?
C158 C159 C160 C161 -35(3) . . . . ?
C159 C160 C161 C162 -56(2) . . . . ?
C163 N4 C145 C146 171.1(10) . . . . ?
C163 N4 C151 C152 -66(2) . . . . ?
C163 N4 C157 C158 -39(2) . . . . ?
C163 C164 C165 C166 -41.9(16) . . . . ?
C164 C165 C166 C167 -135.3(10) . . . . ?
C165 C166 C167 C168 78.3(11) . . . . ?
N5 C169 C170 C171 159.9(18) . . . . ?
N5 C175 C176 C177 -152.3(17) . . . . ?
N5 C181 C182 C183 177(2) . . . . ?
N5 C187 C188 C189 -177(2) . . . . ?
C169 N5 C175 C176 -58(2) . . . . ?
C169 N5 C181 C182 -150(2) . . . . ?
C169 N5 C187 C188 111(2) . . . . ?
C169 C170 C171 C172 150.0(19) . . . . ?
C170 C171 C172 C173 -59(5) . . . . ?
C171 C172 C173 C174 165(3) . . . . ?
C175 N5 C169 C170 -47(2) . . . . ?
C175 N5 C181 C182 96(2) . . . . ?
C175 N5 C187 C188 -139(2) . . . . ?
C175 C176 C177 C178 -164.8(18) . . . . ?
C176 C177 C178 C179 179.6(19) . . . . ?
C177 C178 C179 C180 -157(2) . . . . ?
C181 N5 C169 C170 -168(2) . . . . ?
C181 N5 C175 C176 62(2) . . . . ?
C181 N5 C187 C188 -14(3) . . . . ?
C181 C182 C183 C184 -159.1(18) . . . . ?
C182 C183 C184 C185 -100(2) . . . . ?
C183 C184 C185 C186 -138.3(18) . . . . ?
C187 N5 C169 C170 66(2) . . . . ?
C187 N5 C175 C176 -173.5(19) . . . . ?
C187 N5 C181 C182 -26(3) . . . . ?
C187 C188 C189 C190 -162(2) . . . . ?
C188 C189 C190 C191 -158(2) . . . . ?
C189 C190 C191 C192 149(3) . . . . ?
N6 C193 C194 C195 171.2(15) . . . . ?
N6 C199 C200 C201 -172.7(12) . . . . ?
N6 C205 C206 C207 166.1(13) . . . . ?
N6 C211 C212 C213 161.5(16) . . . . ?
C193 N6 C199 C200 54.3(19) . . . . ?
C193 N6 C205 C206 -122.1(15) . . . . ?
C193 N6 C211 C212 42(2) . . . . ?
C193 C194 C195 C196 -127.1(19) . . . . ?
C194 C195 C196 C197 -146.3(15) . . . . ?
C195 C196 C197 C198 -160(2) . . . . ?
C199 N6 C193 C194 38(2) . . . . ?
C199 N6 C205 C206 114.2(16) . . . . ?
C199 N6 C211 C212 167.1(16) . . . . ?
C199 C200 C201 C202 -77(2) . . . . ?
C200 C201 C202 C203 -170.6(13) . . . . ?
C201 C202 C203 C204 -137(3) . . . . ?
C205 N6 C193 C194 -78.4(18) . . . . ?
C205 N6 C199 C200 171.0(15) . . . . ?
C205 N6 C211 C212 -71(2) . . . . ?
C205 C206 C207 C208 -97.3(17) . . . . ?
C206 C207 C208 C209 -76.1(17) . . . . ?
C207 C208 C209 C210 -171.4(18) . . . . ?
C211 N6 C193 C194 160.6(18) . . . . ?
C211 N6 C199 C200 -61.7(19) . . . . ?
C211 N6 C205 C206 -11.3(19) . . . . ?
C211 C212 C213 C214 147.9(17) . . . . ?
C212 C213 C214 C215 98.3(17) . . . . ?
C213 C214 C215 C216 171.2(12) . . . . ?

