# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_matsc01
_database_code_depnum_ccdc_archive 'CCDC 2058288'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2021-01-23 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_vrf_PLAT301_matsc01             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 24% 
RESPONSE: The silyl group is modeled as disordered over two
positions (0.78(1):0.22(1)). Several methoxy ligands are
modeled as disordered over two positions each: O7-C4,
0.52(2):0.48(2), O8-C5, 0.60(4):0.40(4), O9-C6, 0.52(2):0.48(2),
O10-C7, 0.72(2):0.28(2), O11-C8, 0.66(2):0.34(2), O12-C9,
0.58(3):0.42(3), O16-C13, 0.55(2):0.45(2).
;

_vrf_PLAT302_matsc01             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  2  ) .. 18% 
         _G Anion/Solvent/Minor-Residue Disorder (Resd  3-4  ) .. 100% 
RESPONSE: Butyl group C28-C31 is modeled as disordered over two
positions (0.58(1):0.42(1)). The entire cation containing atom N2
is modeled as disordered over two positions (0.615(5):0.385(5).
;

_vrf_PLAT860_matsc01             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 506 
RESPONSE: Analogous bond lengths and angles among the various
disordered species were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to
be similar and restrained toward the expected thermal motion
relative to bond direction. Additionally, butyl group C28-C31
was restrained toward ideal bond lengths.
;

_audit_creation_date             2020-08-26
_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        matsc01
_chemical_formula_moiety         'C15 H45 O19 Si V6, 2(C16 H36 N)'
_chemical_formula_sum            'C47 H117 N2 O19 Si V6'
_chemical_formula_weight         1348.15
_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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.77236(17)
_cell_length_b                   34.8563(7)
_cell_length_c                   16.6545(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.0925(16)
_cell_angle_gamma                90
_cell_volume                     6795.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21443
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4440
_cell_measurement_theta_min      2.9620
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.235
_exptl_absorpt_coefficient_mu    7.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40557
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67275
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.853
_diffrn_reflns_theta_min         2.535
_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 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00   2.00   0.50    4.58    --  -49.87  82.00 -47.00  114
  2  ω    -45.00 -19.00   0.50   18.31    --  -84.25  82.00 -47.00   52
  3  ω     -5.00  23.00   0.50    4.58    --  -49.87  19.00 -60.00   56
  4  ω     -4.00  24.00   0.50    4.58    --  -49.87  19.00  60.00   56
  5  ω    -43.00 -13.00   0.50   18.31    --  -84.25  45.00 150.00   60
  6  ω     50.00  75.00   0.50    4.58    --   49.87  82.00 -47.00   50
  7  ω     83.00 137.00   0.50   18.31    --  105.75  82.00 -47.00  108
  8  ω    112.00 138.00   0.50   18.31    --  105.75 125.00 -90.00   52
  9  ω    124.00 169.00   0.50   18.31    --  105.75  30.00 -90.00   90
 10  ω    112.00 175.00   0.50   18.31    --  105.75  15.00-120.00  126
 11  ω     95.00 121.00   0.50   18.31    --  105.75 -82.00-169.00   52
 12  ω     58.00 115.00   0.50   18.31    --  105.75-125.00 -30.00  114
 13  ω     45.00  71.00   0.50   18.31    --  105.75 -82.00-169.00   52
 14  ω     38.00  79.00   0.50   18.31    --  105.75 -61.00-150.00   82
 15  ω     35.00 109.00   0.50   18.31    --  105.75 -94.00-180.00  148
 16  ω     39.00  65.00   0.50   18.31    --  105.75 -61.00 -30.00   52
 17  ω     38.00  77.00   0.50   18.31    --  105.75 -61.00   0.00   78
 18  ω     48.00  75.00   0.50   18.31    --  105.75 -61.00  30.00   54
 19  ω     41.00  78.00   0.50   18.31    --  105.75 -61.00  60.00   74
 20  ω     38.00  63.00   0.50   18.31    --  105.75 -61.00  90.00   50
 21  ω    100.00 178.00   0.50   18.31    --  105.75  30.00  90.00  156
 22  ω    100.00 174.00   0.50   18.31    --  105.75  15.00-150.00  148
 23  ω     35.00 116.00   0.50   18.31    --  105.75-125.00-180.00  162
 24  ω     34.00  74.00   0.50   18.31    --  105.75 -94.00 -60.00   80
 25  ω     36.00  79.00   0.50   18.31    --  105.75 -61.00 -60.00   86
 26  ω     34.00  63.00   0.50   18.31    --  105.75 -61.00-120.00   58
 27  ω     15.00  67.00   0.50    4.58    --   49.87 -82.00-169.00  104
 28  ω    -21.00  12.00   0.50    4.58    --   49.87 -82.00-169.00   66
 29  ω    -22.00  13.00   0.50    4.58    --   49.87 -19.00 -60.00   70
 30  ω    -22.00   7.00   0.50    4.58    --   49.87 -19.00-180.00   58
 31  ω   -121.00 -55.00   0.50    4.58    --  -49.87 -82.00-169.00  132
 32  ω   -133.00-108.00   0.50   18.31    --  -84.25 -82.00-169.00   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      0.0955341000
_diffrn_orient_matrix_UB_12      -0.0122809000
_diffrn_orient_matrix_UB_13      -0.0509705000
_diffrn_orient_matrix_UB_21      0.0199237000
_diffrn_orient_matrix_UB_22      -0.0365514000
_diffrn_orient_matrix_UB_23      0.0515818000
_diffrn_orient_matrix_UB_31      -0.0882916000
_diffrn_orient_matrix_UB_32      -0.0216161000
_diffrn_orient_matrix_UB_33      -0.0582516000
_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                9746
_reflns_number_total             14212
_reflns_odcompleteness_completeness 99.54
_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         1.156
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         14212
_refine_ls_number_restraints     506
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1423P)²+8.6946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2650
_refine_special_details          
;
The silyl group is modeled as disordered over two positions
(0.78(1):0.22(1)). Several methoxy ligands are modeled as
disordered over two positions each: O7-C4, 0.52(2):0.48(2),
O8-C5, 0.60(4):0.40(4), O9-C6, 0.52(2):0.48(2), O10-C7,
0.72(2):0.28(2), O11-C8, 0.66(2):0.34(2), O12-C9,
0.58(3):0.42(3), O16-C13, 0.55(2):0.45(2). Butyl group
C28-C31 is modeled as disordered over two positions
(0.58(1):0.42(1)). The entire cation containing atom N2 is
modeled as disordered over two positions (0.615(5):0.385(5).

Analogous bond lengths and angles among the various disordered
species were restrained to be similar. Anisotropic displacement
parameters for proximal atoms were restrained to be similar and
restrained toward the expected thermal motion relative to bond
direction. Additionally, butyl group C28-C31 was restrained
toward ideal bond lengths.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C32-C33 = C33-C34 = C34-C35 = C32'-C33' = C33'-C34' = C34'-C35'
 1.52 with sigma of 0.03
 C28-C29 = C29-C30 = C30-C31 = C28-C29' = C29'-C30' = C30'-C31'
 1.52 with sigma of 0.02
 O1-Si1 \\sim O1-Si1'
 with sigma of 0.01
 Si1-C1 \\sim Si1-C2 \\sim Si1-C3 \\sim Si1'-C1' \\sim Si1'-C2'
 with sigma of 0.01
 O7-C4 \\sim O7-C4'
 with sigma of 0.01
 O8-C5 \\sim O8-C5'
 with sigma of 0.01
 O9-C6 \\sim O9-C6'
 with sigma of 0.01
 O10-C7 \\sim O10-C7'
 with sigma of 0.01
 O11-C8 \\sim O11-C8'
 with sigma of 0.01
 O12-C9 \\sim O12-C9'
 with sigma of 0.01
 O16-C13 \\sim O16-C13'
 with sigma of 0.01
 N2-C32 \\sim N2-C36 \\sim N2-C40 \\sim N2-C44 \\sim N2'-C32' \\sim N2'-C36'
\\sim N2'-C40' \\sim N2'-C44'
 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
Uanis(C35') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C3, Si1, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, Si1', C1', C2'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, C5'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, C8'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C41, C42, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32', C33', C34', C35'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36', C37', C38', C39'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40', C41', C42', C43'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44', C45', C46', C47'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29', C30', C31'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C28, C29', C30', C31'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C28, C29, C30, C31}
{C32, C33, C34, C35} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C32', C33', C34', C35'}
{C36, C37, C38, C39} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C36', C37', C38', C39'}
{C40, C41, C42, C43} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C40', C41', C42', C43'}
{C44, C45, C46, C47} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C44', C45', C46', C47'}
6. Others
 Sof(H3BD)=Sof(H3BE)=Sof(H3BF)=Sof(Si1')=Sof(C1')=Sof(H1'A)=Sof(H1'B)=
 Sof(H1'C)=Sof(C2')=Sof(H2'A)=Sof(H2'B)=Sof(H2'C)=1-FVAR(1)
 Sof(Si1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(1)
 Sof(C4')=Sof(H4'A)=Sof(H4'B)=Sof(H4'C)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(2)
 Sof(C5')=Sof(H5'A)=Sof(H5'B)=Sof(H5'C)=1-FVAR(3)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(3)
 Sof(C6')=Sof(H6'A)=Sof(H6'B)=Sof(H6'C)=1-FVAR(4)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(4)
 Sof(C7')=Sof(H7'A)=Sof(H7'B)=Sof(H7'C)=1-FVAR(5)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(5)
 Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(H8'C)=1-FVAR(6)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(6)
 Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(H9'C)=1-FVAR(7)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(7)
 Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(8)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(8)
 Sof(H28C)=Sof(H28D)=Sof(C29')=Sof(H29C)=Sof(H29D)=Sof(C30')=Sof(H30C)=
 Sof(H30D)=Sof(C31')=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(9)
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(9)
 Sof(N2')=Sof(C32')=Sof(H32C)=Sof(H32D)=Sof(C33')=Sof(H33C)=Sof(H33D)=
 Sof(C34')=Sof(H34C)=Sof(H34D)=Sof(C35')=Sof(H35D)=Sof(H35E)=Sof(H35F)=
 Sof(C36')=Sof(H36C)=Sof(H36D)=Sof(C37')=Sof(H37C)=Sof(H37D)=Sof(C38')=
 Sof(H38C)=Sof(H38D)=Sof(C39')=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40')=
 Sof(H40C)=Sof(H40D)=Sof(C41')=Sof(H41C)=Sof(H41D)=Sof(C42')=Sof(H42C)=
 Sof(H42D)=Sof(C43')=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44')=Sof(H44C)=
 Sof(H44D)=Sof(C45')=Sof(H45C)=Sof(H45D)=Sof(C46')=Sof(H46C)=Sof(H46D)=
 Sof(C47')=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(10)
 Sof(N2)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(10)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C28(H28A,H28B), C28(H28C,H28D), C29(H29A,H29B), C30(H30A,H30B), C29'(H29C,
 H29D), C30'(H30C,H30D), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C32'(H32C,
 H32D), C33'(H33C,H33D), C34'(H34C,H34D), C36'(H36C,H36D), C37'(H37C,H37D),
 C38'(H38C,H38D), C40'(H40C,H40D), C41'(H41C,H41D), C42'(H42C,H42D), C44'(H44C,
 H44D), C45'(H45C,H45D), C46'(H46C,H46D)
7.b Me refined with riding coordinates:
 C3(H3AA,H3AB,H3AC), C3(H3BD,H3BE,H3BF), C35'(H35D,H35E,H35F), C47'(H47D,H47E,
 H47F)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1'(H1'A,H1'B,H1'C), C2'(H2'A,H2'B,H2'C),
 C4(H4A,H4B,H4C), C4'(H4'A,H4'B,H4'C), C5(H5A,H5B,H5C), C5'(H5'A,H5'B,H5'C),
 C6(H6A,H6B,H6C), C6'(H6'A,H6'B,H6'C), C7(H7A,H7B,H7C), C7'(H7'A,H7'B,H7'C),
 C8(H8A,H8B,H8C), C8'(H8'A,H8'B,H8'C), C9(H9A,H9B,H9C), C9'(H9'A,H9'B,H9'C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C13'(H13D,H13E,H13F), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C31'(H31D,H31E,H31F), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C),
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C39'(H39D,H39E,H39F), C43'(H43D,H43E,
 H43F)
;
_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
V1 V 0.37306(7) 0.38195(3) 0.34616(6) 0.0553(2) Uani 1 1 d . . . . .
V2 V 0.22537(7) 0.32369(2) 0.23373(6) 0.0572(2) Uani 1 1 d . . . . .
V3 V 0.50473(7) 0.32160(3) 0.24951(7) 0.0620(3) Uani 1 1 d . . . . .
V4 V 0.50831(7) 0.41304(3) 0.20422(6) 0.0607(3) Uani 1 1 d . . . . .
V5 V 0.22748(7) 0.41548(3) 0.19035(7) 0.0630(3) Uani 1 1 d . . . . .
V6 V 0.35970(8) 0.35264(3) 0.08365(6) 0.0668(3) Uani 1 1 d . . . . .
O1 O 0.3790(4) 0.39476(14) 0.4592(3) 0.0797(12) Uani 1 1 d D . . . .
O2 O 0.1247(3) 0.29309(11) 0.2416(3) 0.0732(11) Uani 1 1 d . . . . .
O3 O 0.6015(3) 0.28948(12) 0.2688(3) 0.0863(13) Uani 1 1 d . . . . .
O4 O 0.6076(3) 0.44389(12) 0.1945(3) 0.0784(11) Uani 1 1 d . . . . .
O5 O 0.1315(3) 0.44794(12) 0.1703(3) 0.0834(13) Uani 1 1 d . . . . .
O6 O 0.3545(4) 0.34231(16) -0.0113(3) 0.0894(13) Uani 1 1 d . . . . .
O7 O 0.2518(3) 0.34228(11) 0.3468(2) 0.0619(9) Uani 1 1 d D . . . .
O8 O 0.4913(3) 0.34127(11) 0.3595(2) 0.0657(9) Uani 1 1 d D . . . .
O9 O 0.4924(3) 0.41924(10) 0.3206(2) 0.0627(9) Uani 1 1 d D . . . .
O10 O 0.2546(3) 0.42058(10) 0.3096(3) 0.0651(10) Uani 1 1 d D . . . .
O11 O 0.3641(3) 0.29042(10) 0.2578(3) 0.0702(10) Uani 1 1 d D . . . .
O12 O 0.6043(3) 0.36673(11) 0.2309(3) 0.0658(9) Uani 1 1 d D . . . .
O13 O 0.3694(3) 0.44559(10) 0.1808(3) 0.0723(11) Uani 1 1 d . . . . .
O14 O 0.1295(3) 0.37029(10) 0.2076(2) 0.0612(9) Uani 1 1 d . . . . .
O15 O 0.2401(3) 0.31753(12) 0.1161(2) 0.0687(10) Uani 1 1 d . . . . .
O16 O 0.4766(3) 0.31498(12) 0.1294(3) 0.0736(11) Uani 1 1 d D . . . .
O17 O 0.4816(3) 0.39276(13) 0.0912(3) 0.0725(10) Uani 1 1 d . . . . .
O18 O 0.2425(3) 0.39484(12) 0.0788(2) 0.0715(10) Uani 1 1 d . . . . .
O19 O 0.3672(2) 0.36763(9) 0.2210(2) 0.0502(7) Uani 1 1 d . . . . .
Si1 Si 0.3817(4) 0.40255(10) 0.55375(17) 0.0809(11) Uani 0.777(11) 1 d D U P A
1
C1 C 0.2356(11) 0.4002(5) 0.5885(9) 0.147(6) Uani 0.777(11) 1 d D . P A 1
H1A H 0.205664 0.374690 0.580490 0.221 Uiso 0.777(11) 1 calc R U P A 1
H1B H 0.186149 0.418046 0.558087 0.221 Uiso 0.777(11) 1 calc R U P A 1
H1C H 0.240231 0.406582 0.644847 0.221 Uiso 0.777(11) 1 calc R U P A 1
C2 C 0.4710(13) 0.3675(3) 0.6176(6) 0.118(4) Uani 0.777(11) 1 d D . P A 1
H2A H 0.549351 0.369872 0.607171 0.178 Uiso 0.777(11) 1 calc R U P A 1
H2B H 0.444806 0.341885 0.604802 0.178 Uiso 0.777(11) 1 calc R U P A 1
H2C H 0.464752 0.372624 0.673566 0.178 Uiso 0.777(11) 1 calc R U P A 1
C3 C 0.4307(8) 0.4522(2) 0.5785(5) 0.103(2) Uani 1 1 d D . . . .
H3AA H 0.431820 0.456359 0.635567 0.155 Uiso 0.777(11) 1 calc R U P A 1
H3AB H 0.506218 0.455662 0.562895 0.155 Uiso 0.777(11) 1 calc R U P A 1
H3AC H 0.379505 0.470125 0.549922 0.155 Uiso 0.777(11) 1 calc R U P A 1
H3BD H 0.399990 0.464460 0.623048 0.155 Uiso 0.223(11) 1 calc R U P A 2
H3BE H 0.501788 0.439992 0.597243 0.155 Uiso 0.223(11) 1 calc R U P A 2
H3BF H 0.443420 0.470962 0.538310 0.155 Uiso 0.223(11) 1 calc R U P A 2
Si1' Si 0.3259(13) 0.4147(4) 0.5330(8) 0.088(3) Uani 0.223(11) 1 d D U P A 2
C1' C 0.1687(17) 0.4214(18) 0.533(3) 0.140(18) Uani 0.223(11) 1 d D . P A 2
H1'A H 0.130974 0.397093 0.525179 0.209 Uiso 0.223(11) 1 calc R U P A 2
H1'B H 0.141154 0.438646 0.490646 0.209 Uiso 0.223(11) 1 calc R U P A 2
H1'C H 0.153089 0.431954 0.584244 0.209 Uiso 0.223(11) 1 calc R U P A 2
C2' C 0.361(5) 0.3786(13) 0.615(2) 0.140(17) Uani 0.223(11) 1 d D . P A 2
H2'A H 0.301018 0.378143 0.649736 0.210 Uiso 0.223(11) 1 calc R U P A 2
H2'B H 0.431672 0.385406 0.645534 0.210 Uiso 0.223(11) 1 calc R U P A 2
H2'C H 0.367942 0.353682 0.591300 0.210 Uiso 0.223(11) 1 calc R U P A 2
C4 C 0.1857(18) 0.3370(7) 0.4122(10) 0.105(6) Uani 0.52(2) 1 d D U P B 1
H4A H 0.232198 0.325497 0.456657 0.157 Uiso 0.52(2) 1 calc R U P B 1
H4B H 0.122240 0.320461 0.395719 0.157 Uiso 0.52(2) 1 calc R U P B 1
H4C H 0.157982 0.361347 0.428513 0.157 Uiso 0.52(2) 1 calc R U P B 1
C4' C 0.2462(18) 0.3159(6) 0.4116(11) 0.101(6) Uani 0.48(2) 1 d D U P B 2
H4'A H 0.320723 0.305369 0.426830 0.151 Uiso 0.48(2) 1 calc R U P B 2
H4'B H 0.194088 0.295567 0.394587 0.151 Uiso 0.48(2) 1 calc R U P B 2
H4'C H 0.220045 0.328964 0.456882 0.151 Uiso 0.48(2) 1 calc R U P B 2
C5 C 0.588(2) 0.3465(16) 0.417(2) 0.134(11) Uani 0.40(4) 1 d D U P C 1
H5A H 0.594931 0.373145 0.431284 0.201 Uiso 0.40(4) 1 calc R U P C 1
H5B H 0.655709 0.338550 0.393501 0.201 Uiso 0.40(4) 1 calc R U P C 1
H5C H 0.579790 0.331473 0.463921 0.201 Uiso 0.40(4) 1 calc R U P C 1
C5' C 0.544(3) 0.3250(12) 0.4321(10) 0.138(10) Uani 0.60(4) 1 d D U P C 2
H5'A H 0.564773 0.345067 0.470386 0.207 Uiso 0.60(4) 1 calc R U P C 2
H5'B H 0.611050 0.311170 0.421233 0.207 Uiso 0.60(4) 1 calc R U P C 2
H5'C H 0.491415 0.307802 0.453971 0.207 Uiso 0.60(4) 1 calc R U P C 2
C6 C 0.5191(12) 0.4562(3) 0.3501(9) 0.078(4) Uani 0.516(17) 1 d D U P D 1
H6A H 0.513390 0.456944 0.407122 0.116 Uiso 0.516(17) 1 calc R U P D 1
H6B H 0.466664 0.474377 0.323301 0.116 Uiso 0.516(17) 1 calc R U P D 1
H6C H 0.595596 0.462680 0.339956 0.116 Uiso 0.516(17) 1 calc R U P D 1
C6' C 0.5748(12) 0.4317(7) 0.3840(9) 0.099(6) Uani 0.484(17) 1 d D U P D 2
H6'A H 0.638091 0.414216 0.389177 0.148 Uiso 0.484(17) 1 calc R U P D 2
H6'B H 0.540510 0.432457 0.433806 0.148 Uiso 0.484(17) 1 calc R U P D 2
H6'C H 0.601252 0.456894 0.371865 0.148 Uiso 0.484(17) 1 calc R U P D 2
C7 C 0.204(3) 0.4391(12) 0.3749(13) 0.107(9) Uani 0.28(2) 1 d D U P E 1
H7A H 0.184002 0.420024 0.412704 0.161 Uiso 0.28(2) 1 calc R U P E 1
H7B H 0.135948 0.452534 0.353510 0.161 Uiso 0.28(2) 1 calc R U P E 1
H7C H 0.257098 0.456874 0.401675 0.161 Uiso 0.28(2) 1 calc R U P E 1
C7' C 0.2491(13) 0.4591(3) 0.3410(11) 0.103(5) Uani 0.72(2) 1 d D U P E 2
H7'A H 0.293788 0.460593 0.392539 0.155 Uiso 0.72(2) 1 calc R U P E 2
H7'B H 0.171104 0.465457 0.346990 0.155 Uiso 0.72(2) 1 calc R U P E 2
H7'C H 0.278659 0.476787 0.304235 0.155 Uiso 0.72(2) 1 calc R U P E 2
C8 C 0.3709(11) 0.2648(4) 0.3273(8) 0.107(5) Uani 0.680(17) 1 d D . P F 1
H8A H 0.404436 0.278142 0.374362 0.160 Uiso 0.680(17) 1 calc R U P F 1
H8B H 0.417194 0.242944 0.317410 0.160 Uiso 0.680(17) 1 calc R U P F 1
H8C H 0.295538 0.256304 0.335977 0.160 Uiso 0.680(17) 1 calc R U P F 1
C8' C 0.3591(16) 0.2493(3) 0.2459(17) 0.083(8) Uani 0.320(17) 1 d D . P F 2
H8'A H 0.282008 0.241867 0.228040 0.124 Uiso 0.320(17) 1 calc R U P F 2
H8'B H 0.383697 0.236640 0.295936 0.124 Uiso 0.320(17) 1 calc R U P F 2
H8'C H 0.408177 0.242148 0.205950 0.124 Uiso 0.320(17) 1 calc R U P F 2
C9 C 0.7110(10) 0.3679(4) 0.2743(13) 0.074(4) Uani 0.58(3) 1 d D U P G 1
H9A H 0.745192 0.342882 0.274440 0.111 Uiso 0.58(3) 1 calc R U P G 1
H9B H 0.703546 0.375643 0.328781 0.111 Uiso 0.58(3) 1 calc R U P G 1
H9C H 0.758303 0.385924 0.249726 0.111 Uiso 0.58(3) 1 calc R U P G 1
C9' C 0.7212(9) 0.3673(6) 0.227(2) 0.076(5) Uani 0.42(3) 1 d D U P G 2
H9'A H 0.743688 0.344359 0.200940 0.114 Uiso 0.42(3) 1 calc R U P G 2
H9'B H 0.759930 0.368564 0.280667 0.114 Uiso 0.42(3) 1 calc R U P G 2
H9'C H 0.740967 0.389285 0.196769 0.114 Uiso 0.42(3) 1 calc R U P G 2
C10 C 0.3667(9) 0.4707(2) 0.1057(6) 0.118(3) Uani 1 1 d . . . . .
H10A H 0.336936 0.456226 0.059156 0.177 Uiso 1 1 calc R U . . .
H10B H 0.442752 0.479191 0.099009 0.177 Uiso 1 1 calc R U . . .
H10C H 0.318795 0.492616 0.111618 0.177 Uiso 1 1 calc R U . . .
C11 C 0.0315(5) 0.3761(2) 0.2486(5) 0.092(2) Uani 1 1 d . . . . .
H11A H 0.054385 0.385312 0.302179 0.138 Uiso 1 1 calc R U . . .
H11B H -0.008683 0.352230 0.251604 0.138 Uiso 1 1 calc R U . . .
H11C H -0.017633 0.394571 0.219818 0.138 Uiso 1 1 calc R U . . .
C12 C 0.2101(9) 0.2839(3) 0.0748(6) 0.131(4) Uani 1 1 d . . . . .
H12A H 0.210331 0.263021 0.112462 0.197 Uiso 1 1 calc R U . . .
H12B H 0.264093 0.278721 0.036792 0.197 Uiso 1 1 calc R U . . .
H12C H 0.135128 0.286554 0.046483 0.197 Uiso 1 1 calc R U . . .
C13 C 0.5631(17) 0.2989(8) 0.0884(13) 0.110(6) Uani 0.45(2) 1 d D U P H 1
H13A H 0.631023 0.295787 0.125132 0.165 Uiso 0.45(2) 1 calc R U P H 1
H13B H 0.578817 0.315525 0.045009 0.165 Uiso 0.45(2) 1 calc R U P H 1
H13C H 0.538622 0.274318 0.066980 0.165 Uiso 0.45(2) 1 calc R U P H 1
C13' C 0.4921(16) 0.2775(4) 0.1009(11) 0.106(6) Uani 0.55(2) 1 d D U P H 2
H13D H 0.559722 0.276672 0.073375 0.160 Uiso 0.55(2) 1 calc R U P H 2
H13E H 0.427133 0.270353 0.064166 0.160 Uiso 0.55(2) 1 calc R U P H 2
H13F H 0.500002 0.259988 0.145570 0.160 Uiso 0.55(2) 1 calc R U P H 2
C14 C 0.5797(6) 0.3853(3) 0.0494(5) 0.101(2) Uani 1 1 d . . . . .
H14A H 0.625955 0.365935 0.077712 0.151 Uiso 1 1 calc R U . . .
H14B H 0.623444 0.408452 0.046881 0.151 Uiso 1 1 calc R U . . .
H14C H 0.555284 0.376622 -0.004354 0.151 Uiso 1 1 calc R U . . .
C15 C 0.1375(6) 0.3893(3) 0.0259(5) 0.098(2) Uani 1 1 d . . . . .
H15A H 0.095257 0.412851 0.021438 0.147 Uiso 1 1 calc R U . . .
H15B H 0.092370 0.369737 0.047944 0.147 Uiso 1 1 calc R U . . .
H15C H 0.155603 0.381506 -0.026548 0.147 Uiso 1 1 calc R U . . .
N1 N 0.8632(3) 0.51356(11) 0.2060(2) 0.0520(9) Uani 1 1 d . . . . .
C16 C 0.8980(4) 0.50110(16) 0.1257(3) 0.0593(12) Uani 1 1 d . . . . .
H16A H 0.895929 0.523446 0.090886 0.071 Uiso 1 1 calc R U . . .
H16B H 0.976795 0.492545 0.134080 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8292(5) 0.47009(18) 0.0815(3) 0.0674(14) Uani 1 1 d . . . . .
H17A H 0.750002 0.478043 0.071845 0.081 Uiso 1 1 calc R U . . .
H17B H 0.832570 0.446996 0.114190 0.081 Uiso 1 1 calc R U . . .
C18 C 0.8752(6) 0.4617(2) 0.0017(4) 0.0794(17) Uani 1 1 d . . . . .
H18A H 0.863833 0.484292 -0.032325 0.095 Uiso 1 1 calc R U . . .
H18B H 0.956848 0.457392 0.011834 0.095 Uiso 1 1 calc R U . . .
C19 C 0.8219(7) 0.4279(3) -0.0437(4) 0.101(2) Uani 1 1 d . . . . .
H19A H 0.741194 0.432043 -0.055219 0.152 Uiso 1 1 calc R U . . .
H19B H 0.835015 0.405147 -0.011530 0.152 Uiso 1 1 calc R U . . .
H19C H 0.855418 0.424829 -0.093413 0.152 Uiso 1 1 calc R U . . .
C20 C 0.9383(5) 0.54721(16) 0.2370(4) 0.0676(14) Uani 1 1 d . . . . .
H20A H 0.932130 0.566951 0.195761 0.081 Uiso 1 1 calc R U . . .
H20B H 0.907051 0.557739 0.283939 0.081 Uiso 1 1 calc R U . . .
C21 C 1.0620(5) 0.53934(16) 0.2598(4) 0.0668(14) Uani 1 1 d . . . . .
H21A H 1.094956 0.528519 0.213887 0.080 Uiso 1 1 calc R U . . .
H21B H 1.070398 0.520676 0.303243 0.080 Uiso 1 1 calc R U . . .
C22 C 1.1253(6) 0.5757(2) 0.2867(4) 0.088(2) Uani 1 1 d . . . . .
H22A H 1.115107 0.594376 0.243412 0.106 Uiso 1 1 calc R U . . .
H22B H 1.092265 0.586205 0.332825 0.106 Uiso 1 1 calc R U . . .
C23 C 1.2499(7) 0.5694(3) 0.3090(5) 0.110(3) Uani 1 1 d . . . . .
H23A H 1.282799 0.558197 0.264145 0.165 Uiso 1 1 calc R U . . .
H23B H 1.260834 0.552437 0.354566 0.165 Uiso 1 1 calc R U . . .
H23C H 1.286279 0.593522 0.322614 0.165 Uiso 1 1 calc R U . . .
C24 C 0.8779(4) 0.47997(14) 0.2636(3) 0.0541(11) Uani 1 1 d . . . . .
H24A H 0.824433 0.460099 0.243792 0.065 Uiso 1 1 calc R U . . .
H24B H 0.954268 0.469723 0.261867 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8613(5) 0.48790(18) 0.3504(3) 0.0678(14) Uani 1 1 d . . . . .
H25A H 0.912386 0.508350 0.370665 0.081 Uiso 1 1 calc R U . . .
H25B H 0.783533 0.496480 0.353641 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8839(7) 0.4531(2) 0.4021(4) 0.092(2) Uani 1 1 d . . . . .
H26A H 0.962994 0.445459 0.400983 0.110 Uiso 1 1 calc R U . . .
H26B H 0.836178 0.432239 0.379542 0.110 Uiso 1 1 calc R U . . .
C27 C 0.8614(8) 0.4594(3) 0.4887(4) 0.121(3) Uani 1 1 d . . . . .
H27A H 0.889947 0.484060 0.506488 0.182 Uiso 1 1 calc R U . . .
H27B H 0.899116 0.439760 0.522098 0.182 Uiso 1 1 calc R U . . .
H27C H 0.780622 0.458231 0.492488 0.182 Uiso 1 1 calc R U . . .
C28 C 0.7405(5) 0.52657(17) 0.1986(4) 0.0702(14) Uani 1 1 d D . . . .
H28A H 0.723172 0.535586 0.251064 0.084 Uiso 0.579(13) 1 calc R U P I 1
H28B H 0.692065 0.504542 0.184558 0.084 Uiso 0.579(13) 1 calc R U P I 1
H28C H 0.721512 0.534315 0.251528 0.084 Uiso 0.421(13) 1 calc R U P I 2
H28D H 0.691917 0.505008 0.181166 0.084 Uiso 0.421(13) 1 calc R U P I 2
C29 C 0.7091(14) 0.5583(9) 0.1365(19) 0.097(3) Uani 0.579(13) 1 d D U P I 1
H29A H 0.736231 0.582567 0.159807 0.117 Uiso 0.579(13) 1 calc R U P I 1
H29B H 0.749802 0.553577 0.089833 0.117 Uiso 0.579(13) 1 calc R U P I 1
C30 C 0.5835(10) 0.5624(4) 0.1079(7) 0.092(3) Uani 0.579(13) 1 d D U P I 1
H30A H 0.572259 0.582084 0.066582 0.111 Uiso 0.579(13) 1 calc R U P I 1
H30B H 0.553369 0.538400 0.085240 0.111 Uiso 0.579(13) 1 calc R U P I 1
C31 C 0.5247(13) 0.5731(6) 0.1784(8) 0.105(4) Uani 0.579(13) 1 d D U P I 1
H31A H 0.527624 0.600489 0.185254 0.158 Uiso 0.579(13) 1 calc R U P I 1
H31B H 0.561764 0.560974 0.225829 0.158 Uiso 0.579(13) 1 calc R U P I 1
H31C H 0.446496 0.564975 0.169998 0.158 Uiso 0.579(13) 1 calc R U P I 1
C29' C 0.714(2) 0.5599(11) 0.140(3) 0.096(4) Uani 0.421(13) 1 d D U P I 2
H29C H 0.780316 0.576349 0.140496 0.115 Uiso 0.421(13) 1 calc R U P I 2
H29D H 0.697762 0.549744 0.085327 0.115 Uiso 0.421(13) 1 calc R U P I 2
C30' C 0.6127(15) 0.5834(5) 0.1601(12) 0.097(4) Uani 0.421(13) 1 d D U P I 2
H30C H 0.624081 0.592085 0.215705 0.116 Uiso 0.421(13) 1 calc R U P I 2
H30D H 0.602216 0.605698 0.125091 0.116 Uiso 0.421(13) 1 calc R U P I 2
C31' C 0.5122(18) 0.5575(8) 0.1473(18) 0.122(6) Uani 0.421(13) 1 d D U P I 2
H31D H 0.510551 0.540993 0.193367 0.183 Uiso 0.421(13) 1 calc R U P I 2
H31E H 0.517624 0.542195 0.099934 0.183 Uiso 0.421(13) 1 calc R U P I 2
H31F H 0.443454 0.572484 0.140456 0.183 Uiso 0.421(13) 1 calc R U P I 2
N2 N 0.8774(7) 0.2274(2) 0.2851(6) 0.072(2) Uani 0.615(5) 1 d D U P J 1
C32 C 1.0001(7) 0.2153(3) 0.2866(8) 0.083(3) Uani 0.615(5) 1 d D U P J 1
H32A H 1.011336 0.203821 0.235031 0.100 Uiso 0.615(5) 1 calc R U P J 1
H32B H 1.048053 0.237958 0.293222 0.100 Uiso 0.615(5) 1 calc R U P J 1
C33 C 1.0376(10) 0.1875(4) 0.3522(10) 0.110(3) Uani 0.615(5) 1 d D U P J 1
H33A H 1.008596 0.162416 0.335078 0.132 Uiso 0.615(5) 1 calc R U P J 1
H33B H 1.000418 0.194574 0.399330 0.132 Uiso 0.615(5) 1 calc R U P J 1
C34 C 1.1677(8) 0.1830(3) 0.3797(7) 0.079(3) Uani 0.615(5) 1 d D U P J 1
H34A H 1.205077 0.207818 0.386020 0.095 Uiso 0.615(5) 1 calc R U P J 1
H34B H 1.180640 0.168969 0.430133 0.095 Uiso 0.615(5) 1 calc R U P J 1
C35 C 1.2096(12) 0.1602(4) 0.3093(9) 0.104(4) Uani 0.615(5) 1 d D U P J 1
H35A H 1.217126 0.177165 0.264779 0.157 Uiso 0.615(5) 1 calc R U P J 1
H35B H 1.155340 0.140424 0.292724 0.157 Uiso 0.615(5) 1 calc R U P J 1
H35C H 1.282293 0.148796 0.326562 0.157 Uiso 0.615(5) 1 calc R U P J 1
C36 C 0.8551(10) 0.2559(3) 0.2180(8) 0.097(3) Uani 0.615(5) 1 d D U P J 1
H36A H 0.776001 0.263988 0.215995 0.116 Uiso 0.615(5) 1 calc R U P J 1
H36B H 0.902076 0.278352 0.231788 0.116 Uiso 0.615(5) 1 calc R U P J 1
C37 C 0.8756(16) 0.2438(5) 0.1390(10) 0.125(4) Uani 0.615(5) 1 d D U P J 1
H37A H 0.957383 0.239844 0.140482 0.150 Uiso 0.615(5) 1 calc R U P J 1
H37B H 0.840489 0.218711 0.131004 0.150 Uiso 0.615(5) 1 calc R U P J 1
C38 C 0.843(3) 0.2647(6) 0.0692(11) 0.126(4) Uani 0.615(5) 1 d D U P J 1
H38A H 0.760290 0.267069 0.062434 0.151 Uiso 0.615(5) 1 calc R U P J 1
H38B H 0.865574 0.250915 0.022974 0.151 Uiso 0.615(5) 1 calc R U P J 1
C39 C 0.8956(14) 0.3047(5) 0.0714(11) 0.132(6) Uani 0.615(5) 1 d D . P J 1
H39A H 0.971223 0.303719 0.099305 0.198 Uiso 0.615(5) 1 calc R U P J 1
H39B H 0.849438 0.321938 0.099069 0.198 Uiso 0.615(5) 1 calc R U P J 1
H39C H 0.899393 0.313632 0.017229 0.198 Uiso 0.615(5) 1 calc R U P J 1
C40 C 0.8050(8) 0.1920(3) 0.2819(11) 0.106(4) Uani 0.615(5) 1 d D U P J 1
H40A H 0.824303 0.176082 0.237538 0.127 Uiso 0.615(5) 1 calc R U P J 1
H40B H 0.823633 0.177611 0.331423 0.127 Uiso 0.615(5) 1 calc R U P J 1
C41 C 0.6802(10) 0.1994(3) 0.2716(13) 0.142(5) Uani 0.615(5) 1 d D U P J 1
H41A H 0.660354 0.212419 0.319602 0.170 Uiso 0.615(5) 1 calc R U P J 1
H41B H 0.664177 0.216935 0.226643 0.170 Uiso 0.615(5) 1 calc R U P J 1
C42 C 0.6033(11) 0.1658(5) 0.2571(10) 0.096(4) Uani 0.615(5) 1 d D U P J 1
H42A H 0.644623 0.142864 0.244554 0.115 Uiso 0.615(5) 1 calc R U P J 1
H42B H 0.542132 0.170647 0.214614 0.115 Uiso 0.615(5) 1 calc R U P J 1
C43 C 0.559(2) 0.1633(6) 0.3417(11) 0.153(6) Uani 0.615(5) 1 d D U P J 1
H43A H 0.606491 0.178477 0.379607 0.229 Uiso 0.615(5) 1 calc R U P J 1
H43B H 0.560202 0.137047 0.359305 0.229 Uiso 0.615(5) 1 calc R U P J 1
H43C H 0.481729 0.172759 0.338195 0.229 Uiso 0.615(5) 1 calc R U P J 1
C44 C 0.8485(9) 0.2460(3) 0.3606(7) 0.093(3) Uani 0.615(5) 1 d D U P J 1
H44A H 0.846345 0.226093 0.401105 0.111 Uiso 0.615(5) 1 calc R U P J 1
H44B H 0.771595 0.256139 0.350206 0.111 Uiso 0.615(5) 1 calc R U P J 1
C45 C 0.9244(12) 0.2782(4) 0.3980(11) 0.109(3) Uani 0.615(5) 1 d D U P J 1
H45A H 0.995212 0.267142 0.422764 0.131 Uiso 0.615(5) 1 calc R U P J 1
H45B H 0.943222 0.295244 0.355280 0.131 Uiso 0.615(5) 1 calc R U P J 1
C46 C 0.8742(17) 0.3003(6) 0.4573(13) 0.123(4) Uani 0.615(5) 1 d D U P J 1
H46A H 0.853857 0.282687 0.498523 0.147 Uiso 0.615(5) 1 calc R U P J 1
H46B H 0.803398 0.310967 0.431483 0.147 Uiso 0.615(5) 1 calc R U P J 1
C47 C 0.9409(19) 0.3328(6) 0.4997(16) 0.170(7) Uani 0.615(5) 1 d D U P J 1
H47A H 0.970323 0.349156 0.460333 0.255 Uiso 0.615(5) 1 calc R U P J 1
H47B H 1.003150 0.322573 0.535133 0.255 Uiso 0.615(5) 1 calc R U P J 1
H47C H 0.891618 0.347406 0.530499 0.255 Uiso 0.615(5) 1 calc R U P J 1
N2' N 0.8758(11) 0.2301(4) 0.3051(11) 0.080(4) Uani 0.385(5) 1 d D U P J 2
C32' C 0.9655(11) 0.2041(5) 0.3449(14) 0.091(3) Uani 0.385(5) 1 d D U P J 2
H32C H 0.954103 0.179210 0.319351 0.109 Uiso 0.385(5) 1 calc R U P J 2
H32D H 0.949469 0.201053 0.400440 0.109 Uiso 0.385(5) 1 calc R U P J 2
C33' C 1.0902(13) 0.2133(6) 0.3470(16) 0.113(4) Uani 0.385(5) 1 d D U P J 2
H33C H 1.117922 0.222327 0.400568 0.136 Uiso 0.385(5) 1 calc R U P J 2
H33D H 1.099796 0.233919 0.309211 0.136 Uiso 0.385(5) 1 calc R U P J 2
C34' C 1.165(2) 0.1777(7) 0.3251(17) 0.112(4) Uani 0.385(5) 1 d D U P J 2
H34C H 1.243043 0.179475 0.350799 0.135 Uiso 0.385(5) 1 calc R U P J 2
H34D H 1.131943 0.153545 0.339366 0.135 Uiso 0.385(5) 1 calc R U P J 2
C35' C 1.160(4) 0.1830(14) 0.2318(17) 0.237(19) Uani 0.385(5) 1 d D U P J 2
H35D H 1.202600 0.162940 0.209439 0.355 Uiso 0.385(5) 1 calc R U P J 2
H35E H 1.081565 0.181777 0.208665 0.355 Uiso 0.385(5) 1 calc R U P J 2
H35F H 1.191479 0.207430 0.219976 0.355 Uiso 0.385(5) 1 calc R U P J 2
C36' C 0.9033(15) 0.2316(5) 0.2196(11) 0.090(3) Uani 0.385(5) 1 d D U P J 2
H36C H 0.967296 0.248856 0.215938 0.108 Uiso 0.385(5) 1 calc R U P J 2
H36D H 0.925723 0.206317 0.203019 0.108 Uiso 0.385(5) 1 calc R U P J 2
C37' C 0.8071(15) 0.2447(6) 0.1658(16) 0.106(4) Uani 0.385(5) 1 d D U P J 2
H37C H 0.782978 0.225664 0.125072 0.127 Uiso 0.385(5) 1 calc R U P J 2
H37D H 0.742895 0.251614 0.194916 0.127 Uiso 0.385(5) 1 calc R U P J 2
C38' C 0.856(2) 0.2773(7) 0.1320(15) 0.125(4) Uani 0.385(5) 1 d D U P J 2
H38C H 0.934500 0.280410 0.155509 0.150 Uiso 0.385(5) 1 calc R U P J 2
H38D H 0.813746 0.300138 0.143538 0.150 Uiso 0.385(5) 1 calc R U P J 2
C39' C 0.852(5) 0.2717(12) 0.0413(16) 0.144(8) Uani 0.385(5) 1 d D U P J 2
H39D H 0.784303 0.257955 0.021918 0.216 Uiso 0.385(5) 1 calc R U P J 2
H39E H 0.918165 0.257329 0.029454 0.216 Uiso 0.385(5) 1 calc R U P J 2
H39F H 0.852440 0.296268 0.015324 0.216 Uiso 0.385(5) 1 calc R U P J 2
C40' C 0.7612(12) 0.2145(4) 0.3169(15) 0.099(4) Uani 0.385(5) 1 d D U P J 2
H40C H 0.755817 0.212247 0.374472 0.119 Uiso 0.385(5) 1 calc R U P J 2
H40D H 0.703920 0.232951 0.295663 0.119 Uiso 0.385(5) 1 calc R U P J 2
C41' C 0.7332(16) 0.1769(5) 0.2788(19) 0.131(5) Uani 0.385(5) 1 d D U P J 2
H41C H 0.792078 0.158442 0.297054 0.157 Uiso 0.385(5) 1 calc R U P J 2
H41D H 0.731010 0.179236 0.220658 0.157 Uiso 0.385(5) 1 calc R U P J 2
C42' C 0.6201(18) 0.1630(9) 0.3002(19) 0.111(6) Uani 0.385(5) 1 d D U P J 2
H42C H 0.604356 0.173406 0.351876 0.133 Uiso 0.385(5) 1 calc R U P J 2
H42D H 0.619648 0.135195 0.303631 0.133 Uiso 0.385(5) 1 calc R U P J 2
C43' C 0.528(2) 0.1772(8) 0.2311(18) 0.143(8) Uani 0.385(5) 1 d D U P J 2
H43D H 0.547537 0.168020 0.179949 0.214 Uiso 0.385(5) 1 calc R U P J 2
H43E H 0.526154 0.204710 0.230670 0.214 Uiso 0.385(5) 1 calc R U P J 2
H43F H 0.454338 0.167455 0.240543 0.214 Uiso 0.385(5) 1 calc R U P J 2
C44' C 0.8860(16) 0.2704(5) 0.3345(12) 0.092(3) Uani 0.385(5) 1 d D U P J 2
H44C H 0.826502 0.285676 0.305182 0.110 Uiso 0.385(5) 1 calc R U P J 2
H44D H 0.959090 0.280631 0.322763 0.110 Uiso 0.385(5) 1 calc R U P J 2
C45' C 0.877(2) 0.2742(7) 0.4261(13) 0.113(4) Uani 0.385(5) 1 d D U P J 2
H45C H 0.799404 0.267456 0.436304 0.136 Uiso 0.385(5) 1 calc R U P J 2
H45D H 0.927909 0.255752 0.454566 0.136 Uiso 0.385(5) 1 calc R U P J 2
C46' C 0.903(3) 0.3115(9) 0.459(2) 0.125(5) Uani 0.385(5) 1 d D U P J 2
H46C H 0.862704 0.330357 0.423250 0.151 Uiso 0.385(5) 1 calc R U P J 2
H46D H 0.983807 0.316008 0.458185 0.151 Uiso 0.385(5) 1 calc R U P J 2
C47' C 0.872(4) 0.3184(12) 0.5439(18) 0.21(2) Uani 0.385(5) 1 d D . P J 2
H47D H 0.892626 0.344120 0.560218 0.317 Uiso 0.385(5) 1 calc R U P J 2
H47E H 0.791305 0.314925 0.545186 0.317 Uiso 0.385(5) 1 calc R U P J 2
H47F H 0.912717 0.300539 0.580209 0.317 Uiso 0.385(5) 1 calc R U P J 2


_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
V1 O1 1.929(4) . ?
V1 O7 1.988(3) . ?
V1 O8 1.983(4) . ?
V1 O9 1.993(3) . ?
V1 O10 1.987(4) . ?
V1 O19 2.138(3) . ?
V2 O2 1.611(4) . ?
V2 O7 1.985(4) . ?
V2 O11 2.008(4) . ?
V2 O14 1.999(4) . ?
V2 O15 1.997(4) . ?
V2 O19 2.292(3) . ?
V3 O3 1.605(4) . ?
V3 O8 1.978(4) . ?
V3 O11 1.998(4) . ?
V3 O12 2.005(4) . ?
V3 O16 2.005(5) . ?
V3 O19 2.293(3) . ?
V4 O4 1.609(4) . ?
V4 O9 1.978(4) . ?
V4 O12 1.993(4) . ?
V4 O13 1.995(4) . ?
V4 O17 2.004(4) . ?
V4 O19 2.333(3) . ?
V5 O5 1.609(4) . ?
V5 O10 1.985(4) . ?
V5 O13 1.993(4) . ?
V5 O14 1.991(4) . ?
V5 O18 2.017(4) . ?
V5 O19 2.360(3) . ?
V6 O6 1.616(5) . ?
V6 O15 1.983(4) . ?
V6 O16 1.994(4) . ?
V6 O17 1.998(4) . ?
V6 O18 2.012(4) . ?
V6 O19 2.339(3) . ?
O1 Si1 1.594(5) . ?
O1 Si1' 1.596(8) . ?
O7 C4 1.415(11) . ?
O7 C4' 1.424(12) . ?
O8 C5 1.418(13) . ?
O8 C5' 1.417(12) . ?
O9 C6 1.404(10) . ?
O9 C6' 1.425(10) . ?
O10 C7 1.448(12) . ?
O10 C7' 1.444(9) . ?
O11 C8 1.459(10) . ?
O11 C8' 1.447(11) . ?
O12 C9 1.381(8) . ?
O12 C9' 1.385(9) . ?
O13 C10 1.525(9) . ?
O14 C11 1.416(7) . ?
O15 C12 1.387(9) . ?
O16 C13 1.402(11) . ?
O16 C13' 1.408(10) . ?
O17 C14 1.433(8) . ?
O18 C15 1.453(7) . ?
Si1 C1 1.874(9) . ?
Si1 C2 1.869(8) . ?
Si1 C3 1.856(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3AA 0.9600 . ?
C3 H3AB 0.9600 . ?
C3 H3AC 0.9600 . ?
C3 H3BD 0.9600 . ?
C3 H3BE 0.9600 . ?
C3 H3BF 0.9600 . ?
C3 Si1' 1.898(14) . ?
Si1' C1' 1.866(10) . ?
Si1' C2' 1.870(10) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9600 . ?
C2' H2'C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N1 C16 1.504(6) . ?
N1 C20 1.525(6) . ?
N1 C24 1.512(6) . ?
N1 C28 1.507(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.496(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.515(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.503(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.491(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.513(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.490(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.506(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.495(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.510(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28 C29 1.533(11) . ?
C28 C29' 1.532(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.511(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.473(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C29' C30' 1.514(16) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C30' C31' 1.487(14) . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
N2 C32 1.502(7) . ?
N2 C36 1.499(8) . ?
N2 C40 1.496(7) . ?
N2 C44 1.487(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.493(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.558(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.541(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.428(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.39(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.52(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.484(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.483(15) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.56(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.526(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.429(18) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.511(19) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N2' C32' 1.491(8) . ?
N2' C36' 1.495(8) . ?
N2' C40' 1.486(8) . ?
N2' C44' 1.488(8) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C32' C33' 1.499(15) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C33' C34' 1.588(16) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C34' C35' 1.558(19) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C36' C37' 1.441(19) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C37' C38' 1.42(2) . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C38' C39' 1.52(2) . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C40' C41' 1.480(18) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C41' C42' 1.50(2) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
C42' C43' 1.57(2) . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C44' C45' 1.548(19) . ?
C45' H45C 0.9700 . ?
C45' H45D 0.9700 . ?
C45' C46' 1.43(2) . ?
C46' H46C 0.9700 . ?
C46' H46D 0.9700 . ?
C46' C47' 1.52(2) . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 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 V1 O7 96.16(18) . . ?
O1 V1 O8 95.96(18) . . ?
O1 V1 O9 95.98(18) . . ?
O1 V1 O10 95.40(18) . . ?
O1 V1 O19 179.74(19) . . ?
O7 V1 O9 167.85(16) . . ?
O7 V1 O19 83.93(14) . . ?
O8 V1 O7 89.91(16) . . ?
O8 V1 O9 89.30(15) . . ?
O8 V1 O10 168.62(17) . . ?
O8 V1 O19 83.79(14) . . ?
O9 V1 O19 83.93(14) . . ?
O10 V1 O7 89.54(15) . . ?
O10 V1 O9 88.85(15) . . ?
O10 V1 O19 84.85(14) . . ?
O2 V2 O7 100.47(19) . . ?
O2 V2 O11 101.03(19) . . ?
O2 V2 O14 98.76(18) . . ?
O2 V2 O15 98.61(19) . . ?
O2 V2 O19 179.2(2) . . ?
O7 V2 O11 87.55(17) . . ?
O7 V2 O14 88.24(16) . . ?
O7 V2 O15 160.92(15) . . ?
O7 V2 O19 80.07(13) . . ?
O11 V2 O19 79.60(13) . . ?
O14 V2 O11 160.20(14) . . ?
O14 V2 O19 80.62(12) . . ?
O15 V2 O11 88.86(17) . . ?
O15 V2 O14 88.83(17) . . ?
O15 V2 O19 80.85(14) . . ?
O3 V3 O8 100.4(2) . . ?
O3 V3 O11 100.5(2) . . ?
O3 V3 O12 99.45(19) . . ?
O3 V3 O16 99.1(2) . . ?
O3 V3 O19 179.5(2) . . ?
O8 V3 O11 88.67(17) . . ?
O8 V3 O12 88.62(17) . . ?
O8 V3 O16 160.48(16) . . ?
O8 V3 O19 79.94(13) . . ?
O11 V3 O12 160.00(15) . . ?
O11 V3 O16 87.46(18) . . ?
O11 V3 O19 79.79(13) . . ?
O12 V3 O16 88.50(17) . . ?
O12 V3 O19 80.23(13) . . ?
O16 V3 O19 80.54(14) . . ?
O4 V4 O9 99.9(2) . . ?
O4 V4 O12 99.38(18) . . ?
O4 V4 O13 100.93(19) . . ?
O4 V4 O17 100.6(2) . . ?
O4 V4 O19 178.58(19) . . ?
O9 V4 O12 88.86(16) . . ?
O9 V4 O13 88.19(17) . . ?
O9 V4 O17 159.52(15) . . ?
O9 V4 O19 79.29(13) . . ?
O12 V4 O13 159.68(15) . . ?
O12 V4 O17 87.29(17) . . ?
O12 V4 O19 79.49(12) . . ?
O13 V4 O17 88.46(18) . . ?
O13 V4 O19 80.21(13) . . ?
O17 V4 O19 80.23(14) . . ?
O5 V5 O10 100.3(2) . . ?
O5 V5 O13 100.91(19) . . ?
O5 V5 O14 100.45(19) . . ?
O5 V5 O18 100.8(2) . . ?
O5 V5 O19 179.4(2) . . ?
O10 V5 O13 89.16(17) . . ?
O10 V5 O14 87.75(16) . . ?
O10 V5 O18 158.80(16) . . ?
O10 V5 O19 79.20(13) . . ?
O13 V5 O18 87.60(18) . . ?
O13 V5 O19 79.55(13) . . ?
O14 V5 O13 158.63(15) . . ?
O14 V5 O18 87.68(16) . . ?
O14 V5 O19 79.10(12) . . ?
O18 V5 O19 79.61(14) . . ?
O6 V6 O15 100.1(2) . . ?
O6 V6 O16 100.4(2) . . ?
O6 V6 O17 99.8(2) . . ?
O6 V6 O18 99.7(2) . . ?
O6 V6 O19 180.0(3) . . ?
O15 V6 O16 88.32(18) . . ?
O15 V6 O17 160.16(17) . . ?
O15 V6 O18 87.62(17) . . ?
O15 V6 O19 79.97(13) . . ?
O16 V6 O17 88.56(17) . . ?
O16 V6 O18 159.86(18) . . ?
O16 V6 O19 79.64(14) . . ?
O17 V6 O18 88.60(17) . . ?
O17 V6 O19 80.20(14) . . ?
O18 V6 O19 80.23(14) . . ?
Si1 O1 V1 176.3(3) . . ?
Si1' O1 V1 151.1(8) . . ?
V2 O7 V1 105.18(16) . . ?
C4 O7 V1 123.3(7) . . ?
C4 O7 V2 130.1(7) . . ?
C4' O7 V1 123.0(7) . . ?
C4' O7 V2 119.5(10) . . ?
V3 O8 V1 105.56(17) . . ?
C5 O8 V1 119.2(19) . . ?
C5 O8 V3 121.9(19) . . ?
C5' O8 V1 128.2(12) . . ?
C5' O8 V3 125.6(13) . . ?
V4 O9 V1 106.28(16) . . ?
C6 O9 V1 131.4(6) . . ?
C6 O9 V4 113.7(6) . . ?
C6' O9 V1 118.7(8) . . ?
C6' O9 V4 129.2(6) . . ?
V5 O10 V1 106.21(16) . . ?
C7 O10 V1 113.9(12) . . ?
C7 O10 V5 139.1(11) . . ?
C7' O10 V1 125.2(5) . . ?
C7' O10 V5 115.9(8) . . ?
V3 O11 V2 109.54(17) . . ?
C8 O11 V2 119.2(6) . . ?
C8 O11 V3 114.3(6) . . ?
C8' O11 V2 121.6(8) . . ?
C8' O11 V3 123.5(8) . . ?
V4 O12 V3 110.08(15) . . ?
C9 O12 V3 117.1(8) . . ?
C9 O12 V4 123.8(6) . . ?
C9' O12 V3 128.2(9) . . ?
C9' O12 V4 121.4(9) . . ?
V5 O13 V4 111.19(17) . . ?
C10 O13 V4 115.6(5) . . ?
C10 O13 V5 115.1(4) . . ?
V5 O14 V2 110.60(15) . . ?
C11 O14 V2 118.7(4) . . ?
C11 O14 V5 118.1(4) . . ?
V6 O15 V2 109.81(17) . . ?
C12 O15 V2 122.2(5) . . ?
C12 O15 V6 122.5(5) . . ?
V6 O16 V3 109.87(17) . . ?
C13 O16 V3 118.7(10) . . ?
C13 O16 V6 125.8(11) . . ?
C13' O16 V3 115.5(9) . . ?
C13' O16 V6 126.2(7) . . ?
V6 O17 V4 110.24(18) . . ?
C14 O17 V4 117.7(4) . . ?
C14 O17 V6 116.9(4) . . ?
V6 O18 V5 110.54(18) . . ?
C15 O18 V5 117.0(4) . . ?
C15 O18 V6 117.5(4) . . ?
V1 O19 V2 90.81(12) . . ?
V1 O19 V3 90.71(12) . . ?
V1 O19 V4 90.49(11) . . ?
V1 O19 V5 89.74(11) . . ?
V1 O19 V6 179.33(17) . . ?
V2 O19 V3 91.06(11) . . ?
V2 O19 V4 178.17(17) . . ?
V2 O19 V5 89.67(10) . . ?
V2 O19 V6 89.37(11) . . ?
V3 O19 V4 90.20(10) . . ?
V3 O19 V5 179.14(16) . . ?
V3 O19 V6 89.94(11) . . ?
V4 O19 V5 89.05(11) . . ?
V4 O19 V6 89.32(11) . . ?
V6 O19 V5 89.62(12) . . ?
O1 Si1 C1 112.0(5) . . ?
O1 Si1 C2 113.6(4) . . ?
O1 Si1 C3 110.6(3) . . ?
C2 Si1 C1 105.9(8) . . ?
C3 Si1 C1 104.3(6) . . ?
C3 Si1 C2 109.9(5) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3AA 109.5 . . ?
Si1 C3 H3AB 109.5 . . ?
Si1 C3 H3AC 109.5 . . ?
H3AA C3 H3AB 109.5 . . ?
H3AA C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
H3BD C3 H3BE 109.5 . . ?
H3BD C3 H3BF 109.5 . . ?
H3BE C3 H3BF 109.5 . . ?
Si1' C3 H3BD 109.5 . . ?
Si1' C3 H3BE 109.5 . . ?
Si1' C3 H3BF 109.5 . . ?
O1 Si1' C3 108.4(7) . . ?
O1 Si1' C1' 121.8(15) . . ?
O1 Si1' C2' 101(2) . . ?
C1' Si1' C3 121.1(17) . . ?
C1' Si1' C2' 103(3) . . ?
C2' Si1' C3 95.1(16) . . ?
Si1' C1' H1'A 109.5 . . ?
Si1' C1' H1'B 109.5 . . ?
Si1' C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
Si1' C2' H2'A 109.5 . . ?
Si1' C2' H2'B 109.5 . . ?
Si1' C2' H2'C 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
O7 C4 H4A 109.5 . . ?
O7 C4 H4B 109.5 . . ?
O7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O7 C4' H4'A 109.5 . . ?
O7 C4' H4'B 109.5 . . ?
O7 C4' H4'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
O8 C5 H5A 109.5 . . ?
O8 C5 H5B 109.5 . . ?
O8 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O8 C5' H5'A 109.5 . . ?
O8 C5' H5'B 109.5 . . ?
O8 C5' H5'C 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O9 C6 H6A 109.5 . . ?
O9 C6 H6B 109.5 . . ?
O9 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 C6' H6'A 109.5 . . ?
O9 C6' H6'B 109.5 . . ?
O9 C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
O10 C7 H7A 109.5 . . ?
O10 C7 H7B 109.5 . . ?
O10 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O10 C7' H7'A 109.5 . . ?
O10 C7' H7'B 109.5 . . ?
O10 C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
O11 C8 H8A 109.5 . . ?
O11 C8 H8B 109.5 . . ?
O11 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O11 C8' H8'A 109.5 . . ?
O11 C8' H8'B 109.5 . . ?
O11 C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O12 C9 H9A 109.5 . . ?
O12 C9 H9B 109.5 . . ?
O12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O12 C9' H9'A 109.5 . . ?
O12 C9' H9'B 109.5 . . ?
O12 C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
O13 C10 H10A 109.5 . . ?
O13 C10 H10B 109.5 . . ?
O13 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O14 C11 H11A 109.5 . . ?
O14 C11 H11B 109.5 . . ?
O14 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O15 C12 H12A 109.5 . . ?
O15 C12 H12B 109.5 . . ?
O15 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O16 C13 H13A 109.5 . . ?
O16 C13 H13B 109.5 . . ?
O16 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O16 C13' H13D 109.5 . . ?
O16 C13' H13E 109.5 . . ?
O16 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
O17 C14 H14A 109.5 . . ?
O17 C14 H14B 109.5 . . ?
O17 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O18 C15 H15A 109.5 . . ?
O18 C15 H15B 109.5 . . ?
O18 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N1 C20 108.7(4) . . ?
C16 N1 C24 108.4(4) . . ?
C16 N1 C28 111.3(4) . . ?
C24 N1 C20 110.9(4) . . ?
C28 N1 C20 108.2(4) . . ?
C28 N1 C24 109.2(4) . . ?
N1 C16 H16A 107.9 . . ?
N1 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C17 C16 N1 117.5(4) . . ?
C17 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C18 110.2(5) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.0(6) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 108.0 . . ?
N1 C20 H20B 108.0 . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 N1 117.4(5) . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.0(5) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 113.1(7) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 108.1 . . ?
N1 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 N1 116.7(4) . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 111.8(6) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.2(7) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 108.4 . . ?
N1 C28 H28B 108.4 . . ?
N1 C28 H28C 108.7 . . ?
N1 C28 H28D 108.7 . . ?
N1 C28 C29 115.6(7) . . ?
N1 C28 C29' 114.2(9) . . ?
H28A C28 H28B 107.4 . . ?
H28C C28 H28D 107.6 . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C29' C28 H28C 108.7 . . ?
C29' C28 H28D 108.7 . . ?
C28 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C28 116.0(13) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 C29 107.4(16) . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29C 109.1 . . ?
C28 C29' H29D 109.1 . . ?
H29C C29' H29D 107.9 . . ?
C30' C29' C28 112.3(15) . . ?
C30' C29' H29C 109.1 . . ?
C30' C29' H29D 109.1 . . ?
C29' C30' H30C 110.6 . . ?
C29' C30' H30D 110.6 . . ?
H30C C30' H30D 108.7 . . ?
C31' C30' C29' 106(2) . . ?
C31' C30' H30C 110.6 . . ?
C31' C30' H30D 110.6 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C36 N2 C32 106.9(8) . . ?
C40 N2 C32 108.2(7) . . ?
C40 N2 C36 117.9(10) . . ?
C44 N2 C32 114.4(9) . . ?
C44 N2 C36 107.6(9) . . ?
C44 N2 C40 102.1(9) . . ?
N2 C32 H32A 108.8 . . ?
N2 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 N2 113.8(9) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 107.6 . . ?
C32 C33 H33B 107.6 . . ?
C32 C33 C34 119.0(10) . . ?
H33A C33 H33B 107.0 . . ?
C34 C33 H33A 107.6 . . ?
C34 C33 H33B 107.6 . . ?
C33 C34 H34A 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
C35 C34 C33 102.2(11) . . ?
C35 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 H36A 108.0 . . ?
N2 C36 H36B 108.0 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 N2 117.2(11) . . ?
C37 C36 H36A 108.0 . . ?
C37 C36 H36B 108.0 . . ?
C36 C37 H37A 106.4 . . ?
C36 C37 H37B 106.4 . . ?
H37A C37 H37B 106.5 . . ?
C38 C37 C36 123.7(16) . . ?
C38 C37 H37A 106.4 . . ?
C38 C37 H37B 106.4 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 C39 112.6(16) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 H40A 108.6 . . ?
N2 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 N2 114.5(8) . . ?
C41 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C40 C41 H41A 107.9 . . ?
C40 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C42 C41 C40 117.5(11) . . ?
C42 C41 H41A 107.9 . . ?
C42 C41 H41B 107.9 . . ?
C41 C42 H42A 112.0 . . ?
C41 C42 H42B 112.0 . . ?
C41 C42 C43 99.0(14) . . ?
H42A C42 H42B 109.6 . . ?
C43 C42 H42A 112.0 . . ?
C43 C42 H42B 112.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 H44A 107.5 . . ?
N2 C44 H44B 107.5 . . ?
N2 C44 C45 119.3(10) . . ?
H44A C44 H44B 107.0 . . ?
C45 C44 H44A 107.5 . . ?
C45 C44 H44B 107.5 . . ?
C44 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 C44 114.3(12) . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C45 C46 H46A 107.4 . . ?
C45 C46 H46B 107.4 . . ?
C45 C46 C47 119.6(17) . . ?
H46A C46 H46B 106.9 . . ?
C47 C46 H46A 107.4 . . ?
C47 C46 H46B 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C32' N2' C36' 103.3(14) . . ?
C40' N2' C32' 109.3(12) . . ?
C40' N2' C36' 115.5(16) . . ?
C40' N2' C44' 110.1(13) . . ?
C44' N2' C32' 113.4(15) . . ?
C44' N2' C36' 105.1(14) . . ?
N2' C32' H32C 106.9 . . ?
N2' C32' H32D 106.9 . . ?
N2' C32' C33' 121.8(15) . . ?
H32C C32' H32D 106.7 . . ?
C33' C32' H32C 106.9 . . ?
C33' C32' H32D 106.9 . . ?
C32' C33' H33C 108.9 . . ?
C32' C33' H33D 108.9 . . ?
C32' C33' C34' 113.4(16) . . ?
H33C C33' H33D 107.7 . . ?
C34' C33' H33C 108.9 . . ?
C34' C33' H33D 108.9 . . ?
C33' C34' H34C 111.8 . . ?
C33' C34' H34D 111.8 . . ?
H34C C34' H34D 109.5 . . ?
C35' C34' C33' 99.9(19) . . ?
C35' C34' H34C 111.8 . . ?
C35' C34' H34D 111.8 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
N2' C36' H36C 109.3 . . ?
N2' C36' H36D 109.3 . . ?
H36C C36' H36D 108.0 . . ?
C37' C36' N2' 111.6(17) . . ?
C37' C36' H36C 109.3 . . ?
C37' C36' H36D 109.3 . . ?
C36' C37' H37C 111.8 . . ?
C36' C37' H37D 111.8 . . ?
H37C C37' H37D 109.5 . . ?
C38' C37' C36' 100.0(17) . . ?
C38' C37' H37C 111.8 . . ?
C38' C37' H37D 111.8 . . ?
C37' C38' H38C 109.9 . . ?
C37' C38' H38D 109.9 . . ?
C37' C38' C39' 109(2) . . ?
H38C C38' H38D 108.3 . . ?
C39' C38' H38C 109.9 . . ?
C39' C38' H38D 109.9 . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
N2' C40' H40C 108.4 . . ?
N2' C40' H40D 108.4 . . ?
H40C C40' H40D 107.5 . . ?
C41' C40' N2' 115.5(15) . . ?
C41' C40' H40C 108.4 . . ?
C41' C40' H40D 108.4 . . ?
C40' C41' H41C 109.6 . . ?
C40' C41' H41D 109.6 . . ?
C40' C41' C42' 110(2) . . ?
H41C C41' H41D 108.1 . . ?
C42' C41' H41C 109.6 . . ?
C42' C41' H41D 109.6 . . ?
C41' C42' H42C 110.4 . . ?
C41' C42' H42D 110.4 . . ?
C41' C42' C43' 107(2) . . ?
H42C C42' H42D 108.6 . . ?
C43' C42' H42C 110.4 . . ?
C43' C42' H42D 110.4 . . ?
C42' C43' H43D 109.5 . . ?
C42' C43' H43E 109.5 . . ?
C42' C43' H43F 109.5 . . ?
H43D C43' H43E 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
N2' C44' H44C 109.0 . . ?
N2' C44' H44D 109.0 . . ?
N2' C44' C45' 113.1(16) . . ?
H44C C44' H44D 107.8 . . ?
C45' C44' H44C 109.0 . . ?
C45' C44' H44D 109.0 . . ?
C44' C45' H45C 108.6 . . ?
C44' C45' H45D 108.6 . . ?
H45C C45' H45D 107.6 . . ?
C46' C45' C44' 115(2) . . ?
C46' C45' H45C 108.6 . . ?
C46' C45' H45D 108.6 . . ?
C45' C46' H46C 108.3 . . ?
C45' C46' H46D 108.3 . . ?
C45' C46' C47' 116(2) . . ?
H46C C46' H46D 107.4 . . ?
C47' C46' H46C 108.3 . . ?
C47' C46' H46D 108.3 . . ?
C46' C47' H47D 109.5 . . ?
C46' C47' H47E 109.5 . . ?
C46' C47' H47F 109.5 . . ?
H47D C47' H47E 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?

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
V1 O1 Si1' C3 -119.7(10) . . . . ?
V1 O1 Si1' C1' 28(3) . . . . ?
V1 O1 Si1' C2' 141.1(17) . . . . ?
N1 C16 C17 C18 179.1(5) . . . . ?
N1 C20 C21 C22 178.1(5) . . . . ?
N1 C24 C25 C26 -177.1(5) . . . . ?
N1 C28 C29 C30 160.1(18) . . . . ?
N1 C28 C29' C30' -154(2) . . . . ?
C16 N1 C20 C21 -67.2(6) . . . . ?
C16 N1 C24 C25 172.7(4) . . . . ?
C16 N1 C28 C29 -55.1(19) . . . . ?
C16 N1 C28 C29' -58(2) . . . . ?
C16 C17 C18 C19 173.1(6) . . . . ?
C20 N1 C16 C17 -175.7(5) . . . . ?
C20 N1 C24 C25 53.4(5) . . . . ?
C20 N1 C28 C29 64.3(19) . . . . ?
C20 N1 C28 C29' 61(2) . . . . ?
C20 C21 C22 C23 -179.2(6) . . . . ?
C24 N1 C16 C17 63.6(6) . . . . ?
C24 N1 C20 C21 51.9(6) . . . . ?
C24 N1 C28 C29 -174.9(18) . . . . ?
C24 N1 C28 C29' -178(2) . . . . ?
C24 C25 C26 C27 -176.6(6) . . . . ?
C28 N1 C16 C17 -56.6(6) . . . . ?
C28 N1 C20 C21 171.7(5) . . . . ?
C28 N1 C24 C25 -65.8(5) . . . . ?
C28 C29 C30 C31 63(3) . . . . ?
C28 C29' C30' C31' -66(4) . . . . ?
N2 C32 C33 C34 -159.6(11) . . . . ?
N2 C36 C37 C38 169.9(17) . . . . ?
N2 C40 C41 C42 172.1(15) . . . . ?
N2 C44 C45 C46 164.9(17) . . . . ?
C32 N2 C36 C37 57.6(15) . . . . ?
C32 N2 C40 C41 -174.0(14) . . . . ?
C32 N2 C44 C45 48.6(15) . . . . ?
C32 C33 C34 C35 -74.4(16) . . . . ?
C36 N2 C32 C33 178.3(11) . . . . ?
C36 N2 C40 C41 -52.7(18) . . . . ?
C36 N2 C44 C45 -69.9(14) . . . . ?
C36 C37 C38 C39 59(3) . . . . ?
C40 N2 C32 C33 -53.8(15) . . . . ?
C40 N2 C36 C37 -64.4(16) . . . . ?
C40 N2 C44 C45 165.3(12) . . . . ?
C40 C41 C42 C43 106(2) . . . . ?
C44 N2 C32 C33 59.3(13) . . . . ?
C44 N2 C36 C37 -179.1(12) . . . . ?
C44 N2 C40 C41 64.9(16) . . . . ?
C44 C45 C46 C47 179(2) . . . . ?
N2' C32' C33' C34' -135(2) . . . . ?
N2' C36' C37' C38' 122(2) . . . . ?
N2' C40' C41' C42' 175.6(19) . . . . ?
N2' C44' C45' C46' 171(3) . . . . ?
C32' N2' C36' C37' 161.0(16) . . . . ?
C32' N2' C40' C41' -64(2) . . . . ?
C32' N2' C44' C45' -60(2) . . . . ?
C32' C33' C34' C35' 90(3) . . . . ?
C36' N2' C32' C33' 60(2) . . . . ?
C36' N2' C40' C41' 52(2) . . . . ?
C36' N2' C44' C45' -172.3(17) . . . . ?
C36' C37' C38' C39' 119(3) . . . . ?
C40' N2' C32' C33' -177(2) . . . . ?
C40' N2' C36' C37' 42(2) . . . . ?
C40' N2' C44' C45' 63(2) . . . . ?
C40' C41' C42' C43' 93(3) . . . . ?
C44' N2' C32' C33' -54(3) . . . . ?
C44' N2' C36' C37' -79.8(18) . . . . ?
C44' N2' C40' C41' 170.9(19) . . . . ?
C44' C45' C46' C47' 168(3) . . . . ?

_olex2_submission_original_sample_id matsc01
_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 1.861
_oxdiff_exptl_absorpt_empirical_full_min 0.577
####################################################################### 
# 
# 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_matsc04
_database_code_depnum_ccdc_archive 'CCDC 2058289'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2021-01-23 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_vrf_PLAT301_matsc04             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 29% 
RESPONSE: The SiMe3 group is modeled as disordered over two positions
(0.78(1):0.22(1)). Several methoxy ligands are modeled as disordered
over two positions: O8-C5, 0.72(2):0.28(2), O9-C6, 0.54(4):0.46(4),
O12-C9, 0.62(7):0.38(7), O14-C11, 0.75(7):0.25(7), and adjacent
ligands O15-C12, O16-C13, O17-C14, O18-C15, all 0.670(7):0.330(7).
;

_vrf_PLAT302_matsc04             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  2  ) .. 47% 
RESPONSE: Butyl arms C24-C27 and C28-C31 were modeled as disordered
over two positions (0.803(8):0.197(8) and 0.55(1):0.45(1), respectively).
;

_vrf_PLAT860_matsc04             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 274 
RESPONSE: Analogous bond lengths and angles between the two positions
of each disordered group and ligand were restrained to be similar.
Anisotropic displacement parameters for proximal atoms were
restrained to be similar and restrained toward the expected
motion relative to bond direction.
;

_audit_creation_date             2020-12-02
_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         'C15 H45 O19 Si V6, C16 H36 N'
_chemical_formula_sum            'C31 H81 N O19 Si V6'
_chemical_formula_weight         1105.69
_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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.6012(3)
_cell_length_b                   18.2780(3)
_cell_length_c                   29.0427(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9874.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27111
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9700
_cell_measurement_theta_min      3.0290
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.169
_exptl_absorpt_coefficient_mu    9.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43657
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            65851
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.968
_diffrn_reflns_theta_min         3.043
_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 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -52.00   0.50    3.40    --  -49.87-152.00 -63.00  138
  2  ω   -121.00 -42.00   0.50    3.40    --  -49.87-171.00  41.00  158
  3  ω   -156.00 -73.00   0.50   13.61    --  -84.25-121.00  96.00  166
  4  ω    -30.00  22.00   0.50    3.40    --  -49.87  38.00 -60.00  104
  5  ω    -30.00  12.00   0.50    3.40    --  -49.87  38.00-150.00   84
  6  ω    -30.00  22.00   0.50    3.40    --  -49.87  38.00-180.00  104
  7  ω    -21.00   5.00   0.50    3.40    --   49.87 -19.00-180.00   52
  8  ω     38.00  73.00   0.50   13.61    --  105.75 -61.00-180.00   70
  9  ω     76.00 107.00   0.50   13.61    --  105.75-125.00-180.00   62
 10  ω     88.00 116.00   0.50   13.61    --  105.75-125.00 -90.00   56
 11  ω     52.00  81.00   0.50   13.61    --  105.75 -61.00 -60.00   58
 12  ω     41.00  66.00   0.50   13.61    --  105.75-125.00-180.00   50
 13  ω     41.00 108.00   0.50   13.61    --  105.75 -94.00  60.00  134
 14  ω     38.00  65.00   0.50   13.61    --  105.75 -94.00 120.00   54
 15  ω     35.00  81.00   0.50   13.61    --  105.75 -61.00 150.00   92
 16  ω     98.00 164.00   0.50   13.61    --  105.75  15.00 100.00  132
 17  ω     98.00 178.00   0.50   13.61    --  105.75 115.00 -86.00  160
 18  ω     99.00 175.00   0.50   13.61    --  105.75  45.00 -90.00  152
 19  ω    -22.00   5.00   0.50    3.40    --   49.87 -19.00 120.00   54
;
_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      -0.0608792000
_diffrn_orient_matrix_UB_12      0.0164090000
_diffrn_orient_matrix_UB_13      -0.0344524000
_diffrn_orient_matrix_UB_21      0.0554860000
_diffrn_orient_matrix_UB_22      0.0045071000
_diffrn_orient_matrix_UB_23      -0.0392954000
_diffrn_orient_matrix_UB_31      -0.0089527000
_diffrn_orient_matrix_UB_32      -0.0825208000
_diffrn_orient_matrix_UB_33      -0.0090603000
_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                7853
_reflns_number_total             10356
_reflns_odcompleteness_completeness 99.67
_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         1.063
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         10356
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+13.1967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2044
_refine_special_details          
;
The SiMe3 group is modeled as disordered over two positions
(0.78(1):0.22(1)). Several methoxy ligands are modeled as disordered
over two positions: O8-C5, 0.72(2):0.28(2), O9-C6, 0.54(4):0.46(4),
O12-C9, 0.62(7):0.38(7), O14-C11, 0.75(7):0.25(7), and adjacent
ligands O15-C12, O16-C13, O17-C14, O18-C15, all 0.670(7):0.330(7).
Butyl arms C24-C27 and C28-C31 were modeled as disordered over
two positions (0.803(8):0.197(8) and 0.55(1):0.45(1), respectively).

Analogous bond lengths and angles between the two positions of
each disordered group and ligand were restrained to be similar.
Anisotropic displacement parameters for proximal atoms were
restrained to be similar and restrained toward the expected
motion relative to bond direction.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-C5 \\sim O8-C5'
 with sigma of 0.01
 O9-C6 \\sim O9-C6'
 with sigma of 0.01
 O12-C9 \\sim O12-C9'
 with sigma of 0.01
 O14-C11 \\sim O14-C11'
 with sigma of 0.01
 O15-C12 \\sim O15-C12'
 with sigma of 0.01
 O16-C13 \\sim O16-C13'
 with sigma of 0.01
 O17-C14 \\sim O17-C14'
 with sigma of 0.01
 O18-C15 \\sim O18-C15'
 with sigma of 0.01
 N1-C24 \\sim N1-C24' \\sim N1-C28 \\sim N1-C28'
 with sigma of 0.01
 O1-Si1 \\sim O1-Si1'
 with sigma of 0.01
 Si1-C1 \\sim Si1-C2 \\sim Si1-C3 \\sim Si1'-C1' \\sim Si1'-C2' \\sim Si1'-C3'
 with sigma of 0.01
 C1-C2 \\sim C2-C3 \\sim C3-C1 \\sim C1'-C2' \\sim C2'-C3' \\sim C3'-C1'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Si1 \\sim Si1': within 2A with sigma of 0.008 and sigma for terminal atoms of
0.016 within 2A
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
Uanis(C11) = Uanis(C11')
4. Rigid body (RIGU) restrains
 C24, C25, C26, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24', C25', C26', C27'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28', C29', C30', C31'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, C5'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C6'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, C9'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, C12'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O16, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O16, C13'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C14'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O18, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O18, C15'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si1', C1', C2', C3'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C24, C25, C26, C27} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C24', C25', C26', C27'}
{C28, C29, C30, C31} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C28', C29', C30', C31'}
6. Others
 Sof(C5')=Sof(H5'A)=Sof(H5'B)=Sof(H5'C)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
 Sof(C6')=Sof(H6'A)=Sof(H6'B)=Sof(H6'C)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(2)
 Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(H9'C)=1-FVAR(3)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(3)
 Sof(C11')=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(4)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(4)
 Sof(C12')=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13')=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14')=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15')=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=1-FVAR(5)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 FVAR(5)
 Sof(C24')=Sof(H24C)=Sof(H24D)=Sof(C25')=Sof(H25C)=Sof(H25D)=Sof(C26')=
 Sof(H26C)=Sof(H26D)=Sof(C27')=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(6)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(6)
 Sof(C28')=Sof(H28C)=Sof(H28D)=Sof(C29')=Sof(H29C)=Sof(H29D)=Sof(C30')=
 Sof(H30C)=Sof(H30D)=Sof(C31')=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(7)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(7)
 Sof(Si1')=Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(H1'C)=Sof(C2')=Sof(H2'A)=Sof(H2'B)=
 Sof(H2'C)=Sof(C3')=Sof(H3'A)=Sof(H3'B)=Sof(H3'C)=1-FVAR(8)
 Sof(Si1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(8)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C24'(H24C,H24D), C25'(H25C,
 H25D), C26'(H26C,H26D), C28'(H28C,H28D), C29'(H29C,H29D), C30'(H30C,H30D)
7.b Me refined with riding coordinates:
 C1'(H1'A,H1'B,H1'C), C2'(H2'A,H2'B,H2'C), C3'(H3'A,H3'B,H3'C)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C5'(H5'A,H5'B,H5'C), C6(H6A,H6B,H6C), C6'(H6'A,H6'B,H6'C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C9'(H9'A,H9'B,H9'C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C11'(H11D,H11E,H11F), C12(H12A,H12B,H12C),
 C12'(H12D,H12E,H12F), C13(H13A,H13B,H13C), C13'(H13D,H13E,H13F), C14(H14A,H14B,
 H14C), C14'(H14D,H14E,H14F), C15(H15A,H15B,H15C), C15'(H15D,H15E,H15F),
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C27'(H27D,H27E,H27F), C31'(H31D,H31E,H31F)
;
_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
V1 V 0.44239(4) 0.37485(4) 0.62391(2) 0.03961(19) Uani 1 1 d . . . . .
V2 V 0.34187(4) 0.23482(4) 0.62767(3) 0.0457(2) Uani 1 1 d . . . . .
V3 V 0.46666(4) 0.25239(4) 0.54752(3) 0.0508(2) Uani 1 1 d . . . . .
V4 V 0.58817(4) 0.28404(4) 0.62879(3) 0.0441(2) Uani 1 1 d . . . . .
V5 V 0.46266(4) 0.26645(4) 0.70840(2) 0.04194(19) Uani 1 1 d . . . . .
V6 V 0.48981(4) 0.13284(4) 0.63287(3) 0.0456(2) Uani 1 1 d . . . . .
Si1 Si 0.39832(15) 0.55659(12) 0.61980(11) 0.0510(7) Uani 0.782(10) 1 d D U P A
1
C1 C 0.3394(5) 0.5720(5) 0.5684(2) 0.092(3) Uani 0.782(10) 1 d D . P A 1
H1A H 0.368827 0.579045 0.541592 0.138 Uiso 0.782(10) 1 calc R U P A 1
H1B H 0.310338 0.614703 0.573321 0.138 Uiso 0.782(10) 1 calc R U P A 1
H1C H 0.308934 0.530253 0.563935 0.138 Uiso 0.782(10) 1 calc R U P A 1
C2 C 0.4807(4) 0.6154(4) 0.6151(4) 0.130(6) Uani 0.782(10) 1 d D . P A 1
H2A H 0.514653 0.601377 0.638343 0.195 Uiso 0.782(10) 1 calc R U P A 1
H2B H 0.467597 0.665762 0.619279 0.195 Uiso 0.782(10) 1 calc R U P A 1
H2C H 0.501887 0.609122 0.585211 0.195 Uiso 0.782(10) 1 calc R U P A 1
C3 C 0.3488(5) 0.5815(7) 0.6742(3) 0.081(3) Uani 0.782(10) 1 d D U P A 1
H3A H 0.309267 0.548449 0.678627 0.122 Uiso 0.782(10) 1 calc R U P A 1
H3B H 0.330844 0.630639 0.671766 0.122 Uiso 0.782(10) 1 calc R U P A 1
H3C H 0.380920 0.578221 0.699992 0.122 Uiso 0.782(10) 1 calc R U P A 1
Si1' Si 0.3768(9) 0.5473(6) 0.6114(6) 0.089(3) Uani 0.218(10) 1 d D U P A 2
C1' C 0.2828(13) 0.539(2) 0.5877(12) 0.15(2) Uani 0.218(10) 1 d D . P A 2
H1'A H 0.262309 0.587050 0.584328 0.221 Uiso 0.218(10) 1 calc R U P A 2
H1'B H 0.284385 0.515412 0.558231 0.221 Uiso 0.218(10) 1 calc R U P A 2
H1'C H 0.253872 0.510815 0.608464 0.221 Uiso 0.218(10) 1 calc R U P A 2
C2' C 0.4297(18) 0.6107(18) 0.5725(9) 0.123(14) Uani 0.218(10) 1 d D . P A 2
H2'A H 0.402999 0.655068 0.567782 0.185 Uiso 0.218(10) 1 calc R U P A 2
H2'B H 0.475015 0.621989 0.586562 0.185 Uiso 0.218(10) 1 calc R U P A 2
H2'C H 0.437737 0.587224 0.543378 0.185 Uiso 0.218(10) 1 calc R U P A 2
C3' C 0.3720(18) 0.590(2) 0.6704(7) 0.075(8) Uani 0.218(10) 1 d D U P A 2
H3'A H 0.346237 0.635810 0.668549 0.112 Uiso 0.218(10) 1 calc R U P A 2
H3'B H 0.347456 0.557899 0.691106 0.112 Uiso 0.218(10) 1 calc R U P A 2
H3'C H 0.419743 0.599307 0.681566 0.112 Uiso 0.218(10) 1 calc R U P A 2
O1 O 0.42273(18) 0.46928(17) 0.62003(11) 0.0536(8) Uani 1 1 d D . . . .
O2 O 0.25747(18) 0.2180(2) 0.62750(13) 0.0628(9) Uani 1 1 d . . . . .
O3 O 0.4672(2) 0.2477(2) 0.49298(12) 0.0746(12) Uani 1 1 d . . . . .
O4 O 0.67204(17) 0.3034(2) 0.62904(12) 0.0583(9) Uani 1 1 d . . . . .
O5 O 0.45903(18) 0.2728(2) 0.76310(11) 0.0595(9) Uani 1 1 d . . . . .
O6 O 0.5083(2) 0.04764(19) 0.63583(13) 0.0637(9) Uani 1 1 d . . . . .
O7 O 0.34141(16) 0.34544(16) 0.62418(11) 0.0479(7) Uani 1 1 d . . . . .
O8 O 0.44560(19) 0.35922(17) 0.55707(11) 0.0534(8) Uani 1 1 d D . . . .
O9 O 0.54688(17) 0.38571(17) 0.62415(11) 0.0506(8) Uani 1 1 d D . . . .
O10 O 0.44356(15) 0.37234(15) 0.69138(10) 0.0436(7) Uani 1 1 d . . . . .
O11 O 0.36235(18) 0.23331(17) 0.56028(12) 0.0551(8) Uani 1 1 d . . . . .
O12 O 0.56972(18) 0.27511(17) 0.56116(12) 0.0549(8) Uani 1 1 d D . . . .
O13 O 0.56639(15) 0.28745(16) 0.69627(10) 0.0454(7) Uani 1 1 d . . . . .
O14 O 0.35916(15) 0.24557(18) 0.69499(11) 0.0498(7) Uani 1 1 d D . . . .
O15 O 0.38288(18) 0.13406(17) 0.63216(12) 0.0541(8) Uani 1 1 d D . . . .
O16 O 0.48668(19) 0.14892(17) 0.56474(11) 0.0565(8) Uani 1 1 d D . . . .
O17 O 0.58840(16) 0.17537(17) 0.63269(11) 0.0481(7) Uani 1 1 d D . . . .
O18 O 0.48413(16) 0.16044(17) 0.69932(11) 0.0489(7) Uani 1 1 d D . . . .
O19 O 0.46386(14) 0.26682(15) 0.62827(9) 0.0385(6) Uani 1 1 d . . . . .
C4 C 0.2902(3) 0.3854(3) 0.6504(3) 0.084(2) Uani 1 1 d . . . . .
H4A H 0.308582 0.393608 0.680800 0.126 Uiso 1 1 calc R U . . .
H4B H 0.246200 0.358097 0.652203 0.126 Uiso 1 1 calc R U . . .
H4C H 0.281118 0.431637 0.635728 0.126 Uiso 1 1 calc R U . . .
C5 C 0.415(2) 0.4003(14) 0.5208(8) 0.105(8) Uani 0.283(18) 1 d D U P B 1
H5A H 0.436311 0.448169 0.520126 0.158 Uiso 0.283(18) 1 calc R U P B 1
H5B H 0.364143 0.404727 0.525574 0.158 Uiso 0.283(18) 1 calc R U P B 1
H5C H 0.423865 0.376025 0.492045 0.158 Uiso 0.283(18) 1 calc R U P B 1
C5' C 0.4762(8) 0.4110(5) 0.5273(4) 0.095(4) Uani 0.717(18) 1 d D U P B 2
H5'A H 0.465229 0.459390 0.538090 0.143 Uiso 0.717(18) 1 calc R U P B 2
H5'B H 0.456991 0.404630 0.496882 0.143 Uiso 0.717(18) 1 calc R U P B 2
H5'C H 0.527427 0.404512 0.526521 0.143 Uiso 0.717(18) 1 calc R U P B 2
C6 C 0.5822(12) 0.4362(12) 0.5954(12) 0.098(7) Uani 0.46(4) 1 d D U P C 1
H6A H 0.580784 0.419089 0.564155 0.147 Uiso 0.46(4) 1 calc R U P C 1
H6B H 0.631314 0.441264 0.605039 0.147 Uiso 0.46(4) 1 calc R U P C 1
H6C H 0.558588 0.482844 0.597345 0.147 Uiso 0.46(4) 1 calc R U P C 1
C6' C 0.5923(8) 0.4465(7) 0.6247(13) 0.095(7) Uani 0.54(4) 1 d D U P C 2
H6'A H 0.563972 0.490392 0.624346 0.142 Uiso 0.54(4) 1 calc R U P C 2
H6'B H 0.622953 0.445412 0.598168 0.142 Uiso 0.54(4) 1 calc R U P C 2
H6'C H 0.621162 0.445455 0.652134 0.142 Uiso 0.54(4) 1 calc R U P C 2
C7 C 0.4823(3) 0.4273(3) 0.71598(18) 0.0559(12) Uani 1 1 d . . . . .
H7A H 0.533013 0.419336 0.712318 0.084 Uiso 1 1 calc R U . . .
H7B H 0.470085 0.424922 0.748051 0.084 Uiso 1 1 calc R U . . .
H7C H 0.469931 0.474689 0.704089 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3094(4) 0.2653(4) 0.5312(2) 0.092(2) Uani 1 1 d . . . . .
H8A H 0.263121 0.245179 0.538414 0.138 Uiso 1 1 calc R U . . .
H8B H 0.320889 0.254964 0.499597 0.138 Uiso 1 1 calc R U . . .
H8C H 0.308610 0.317266 0.535852 0.138 Uiso 1 1 calc R U . . .
C9 C 0.6292(16) 0.240(3) 0.5399(17) 0.086(8) Uani 0.38(7) 1 d D U P D 1
H9A H 0.629948 0.252078 0.507727 0.129 Uiso 0.38(7) 1 calc R U P D 1
H9B H 0.625044 0.188222 0.543626 0.129 Uiso 0.38(7) 1 calc R U P D 1
H9C H 0.672938 0.256821 0.554058 0.129 Uiso 0.38(7) 1 calc R U P D 1
C9' C 0.6204(14) 0.264(2) 0.5255(10) 0.100(7) Uani 0.62(7) 1 d D U P D 2
H9'A H 0.666423 0.282482 0.535048 0.150 Uiso 0.62(7) 1 calc R U P D 2
H9'B H 0.605008 0.290150 0.498400 0.150 Uiso 0.62(7) 1 calc R U P D 2
H9'C H 0.624035 0.213062 0.518683 0.150 Uiso 0.62(7) 1 calc R U P D 2
C10 C 0.6181(3) 0.2766(4) 0.7312(2) 0.0806(19) Uani 1 1 d . . . . .
H10A H 0.619682 0.225650 0.739231 0.121 Uiso 1 1 calc R U . . .
H10B H 0.605295 0.304860 0.757769 0.121 Uiso 1 1 calc R U . . .
H10C H 0.664435 0.291743 0.720208 0.121 Uiso 1 1 calc R U . . .
C11 C 0.317(2) 0.221(4) 0.7318(13) 0.088(5) Uani 0.25(7) 1 d D U P E 1
H11A H 0.267148 0.229399 0.725218 0.132 Uiso 0.25(7) 1 calc R U P E 1
H11B H 0.330264 0.246191 0.759392 0.132 Uiso 0.25(7) 1 calc R U P E 1
H11C H 0.324637 0.169082 0.736032 0.132 Uiso 0.25(7) 1 calc R U P E 1
C11' C 0.3042(9) 0.2477(18) 0.7280(6) 0.088(5) Uani 0.75(7) 1 d D U P E 2
H11D H 0.301670 0.295804 0.741121 0.132 Uiso 0.75(7) 1 calc R U P E 2
H11E H 0.314139 0.212685 0.751770 0.132 Uiso 0.75(7) 1 calc R U P E 2
H11F H 0.259165 0.236044 0.713589 0.132 Uiso 0.75(7) 1 calc R U P E 2
C12 C 0.3433(5) 0.0740(5) 0.6183(5) 0.105(5) Uani 0.670(7) 1 d D . P F 1
H12A H 0.293855 0.080844 0.626707 0.158 Uiso 0.670(7) 1 calc R U P F 1
H12B H 0.361645 0.030875 0.632995 0.158 Uiso 0.670(7) 1 calc R U P F 1
H12C H 0.346913 0.068686 0.585473 0.158 Uiso 0.670(7) 1 calc R U P F 1
C12' C 0.3488(8) 0.0873(9) 0.6622(6) 0.068(5) Uani 0.330(7) 1 d D . P F 2
H12D H 0.354115 0.105113 0.693094 0.102 Uiso 0.330(7) 1 calc R U P F 2
H12E H 0.369776 0.039430 0.659864 0.102 Uiso 0.330(7) 1 calc R U P F 2
H12F H 0.298611 0.084604 0.654581 0.102 Uiso 0.330(7) 1 calc R U P F 2
C13 C 0.4598(6) 0.0958(4) 0.5360(3) 0.072(3) Uani 0.670(7) 1 d D U P F 1
H13A H 0.408246 0.097889 0.536095 0.107 Uiso 0.670(7) 1 calc R U P F 1
H13B H 0.475227 0.048547 0.546532 0.107 Uiso 0.670(7) 1 calc R U P F 1
H13C H 0.477207 0.103847 0.505292 0.107 Uiso 0.670(7) 1 calc R U P F 1
C13' C 0.5170(13) 0.0937(10) 0.5395(7) 0.085(6) Uani 0.330(7) 1 d D U P F 2
H13D H 0.516811 0.106814 0.507474 0.128 Uiso 0.330(7) 1 calc R U P F 2
H13E H 0.489891 0.049557 0.543777 0.128 Uiso 0.330(7) 1 calc R U P F 2
H13F H 0.565629 0.086065 0.549492 0.128 Uiso 0.330(7) 1 calc R U P F 2
C14 C 0.6377(4) 0.1380(4) 0.6636(3) 0.067(2) Uani 0.670(7) 1 d D . P F 1
H14A H 0.654602 0.093887 0.649299 0.100 Uiso 0.670(7) 1 calc R U P F 1
H14B H 0.613250 0.126078 0.691746 0.100 Uiso 0.670(7) 1 calc R U P F 1
H14C H 0.677811 0.169332 0.670233 0.100 Uiso 0.670(7) 1 calc R U P F 1
C14' C 0.6400(7) 0.1396(7) 0.6041(5) 0.053(4) Uani 0.330(7) 1 d D . P F 2
H14D H 0.681579 0.170266 0.600744 0.080 Uiso 0.330(7) 1 calc R U P F 2
H14E H 0.619318 0.130453 0.574369 0.080 Uiso 0.330(7) 1 calc R U P F 2
H14F H 0.653822 0.094043 0.617960 0.080 Uiso 0.330(7) 1 calc R U P F 2
C15 C 0.4523(6) 0.1082(5) 0.7297(3) 0.072(2) Uani 0.670(7) 1 d D . P F 1
H15A H 0.472787 0.060873 0.724144 0.108 Uiso 0.670(7) 1 calc R U P F 1
H15B H 0.401351 0.106381 0.724362 0.108 Uiso 0.670(7) 1 calc R U P F 1
H15C H 0.461186 0.122392 0.761015 0.108 Uiso 0.670(7) 1 calc R U P F 1
C15' C 0.518(2) 0.1184(16) 0.7335(7) 0.145(15) Uani 0.330(7) 1 d D . P F 2
H15D H 0.532082 0.149584 0.758455 0.218 Uiso 0.330(7) 1 calc R U P F 2
H15E H 0.559044 0.094517 0.720847 0.218 Uiso 0.330(7) 1 calc R U P F 2
H15F H 0.484459 0.082248 0.744764 0.218 Uiso 0.330(7) 1 calc R U P F 2
N1 N 0.37854(19) 0.3602(2) 0.87793(12) 0.0444(8) Uani 1 1 d D . . . .
C16 C 0.3307(3) 0.3798(3) 0.91786(18) 0.0593(12) Uani 1 1 d . . . . .
H16A H 0.281062 0.374201 0.908254 0.071 Uiso 1 1 calc R U . . .
H16B H 0.339271 0.345046 0.942523 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3404(4) 0.4556(3) 0.9366(2) 0.0754(17) Uani 1 1 d . . . . .
H17A H 0.332120 0.491187 0.912433 0.090 Uiso 1 1 calc R U . . .
H17B H 0.389348 0.461600 0.947602 0.090 Uiso 1 1 calc R U . . .
C18 C 0.2874(4) 0.4688(4) 0.9765(3) 0.099(2) Uani 1 1 d . . . . .
H18A H 0.238764 0.469547 0.964393 0.118 Uiso 1 1 calc R U . . .
H18B H 0.290830 0.428720 0.998218 0.118 Uiso 1 1 calc R U . . .
C19 C 0.3021(6) 0.5402(4) 1.0013(3) 0.145(4) Uani 1 1 d . . . . .
H19A H 0.351262 0.541174 1.011339 0.217 Uiso 1 1 calc R U . . .
H19B H 0.270888 0.544196 1.027465 0.217 Uiso 1 1 calc R U . . .
H19C H 0.293527 0.580391 0.980727 0.217 Uiso 1 1 calc R U . . .
C20 C 0.3711(3) 0.4129(3) 0.83801(17) 0.0581(12) Uani 1 1 d . . . . .
H20A H 0.395280 0.458113 0.846024 0.070 Uiso 1 1 calc R U . . .
H20B H 0.395713 0.392328 0.811576 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2956(3) 0.4306(3) 0.8242(2) 0.0690(14) Uani 1 1 d . . . . .
H21A H 0.272945 0.458909 0.848449 0.083 Uiso 1 1 calc R U . . .
H21B H 0.268718 0.385485 0.820590 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2933(4) 0.4737(4) 0.7794(2) 0.094(2) Uani 1 1 d . . . . .
H22A H 0.319289 0.519146 0.783630 0.112 Uiso 1 1 calc R U . . .
H22B H 0.317913 0.445839 0.755753 0.112 Uiso 1 1 calc R U . . .
C23 C 0.2181(4) 0.4911(6) 0.7627(3) 0.144(4) Uani 1 1 d . . . . .
H23A H 0.194333 0.446708 0.753868 0.215 Uiso 1 1 calc R U . . .
H23B H 0.220847 0.523427 0.736721 0.215 Uiso 1 1 calc R U . . .
H23C H 0.191582 0.514341 0.787016 0.215 Uiso 1 1 calc R U . . .
C24 C 0.3558(7) 0.2850(3) 0.8590(3) 0.0496(17) Uani 0.803(8) 1 d D U P G 1
H24A H 0.309083 0.290043 0.844460 0.060 Uiso 0.803(8) 1 calc R U P G 1
H24B H 0.389747 0.270495 0.835378 0.060 Uiso 0.803(8) 1 calc R U P G 1
C25 C 0.3516(4) 0.2267(4) 0.8934(3) 0.060(2) Uani 0.803(8) 1 d D U P G 1
H25A H 0.315630 0.239533 0.916216 0.072 Uiso 0.803(8) 1 calc R U P G 1
H25B H 0.397492 0.222677 0.909003 0.072 Uiso 0.803(8) 1 calc R U P G 1
C26 C 0.3326(4) 0.1538(4) 0.8727(3) 0.071(2) Uani 0.803(8) 1 d D U P G 1
H26A H 0.292070 0.160567 0.852148 0.085 Uiso 0.803(8) 1 calc R U P G 1
H26B H 0.372915 0.137342 0.854206 0.085 Uiso 0.803(8) 1 calc R U P G 1
C27 C 0.3149(5) 0.0970(4) 0.9049(4) 0.097(3) Uani 0.803(8) 1 d D . P G 1
H27A H 0.355826 0.086784 0.923922 0.146 Uiso 0.803(8) 1 calc R U P G 1
H27B H 0.301449 0.053563 0.888375 0.146 Uiso 0.803(8) 1 calc R U P G 1
H27C H 0.275464 0.112624 0.923802 0.146 Uiso 0.803(8) 1 calc R U P G 1
C28 C 0.4601(5) 0.357(2) 0.8880(8) 0.050(4) Uani 0.450(11) 1 d D U P G 1
H28A H 0.471868 0.404907 0.900483 0.060 Uiso 0.450(11) 1 calc R U P G 1
H28B H 0.465123 0.322966 0.913309 0.060 Uiso 0.450(11) 1 calc R U P G 1
C29 C 0.5192(8) 0.3396(19) 0.8563(6) 0.060(4) Uani 0.450(11) 1 d D U P G 1
H29A H 0.529109 0.381419 0.836752 0.072 Uiso 0.450(11) 1 calc R U P G 1
H29B H 0.505534 0.298849 0.836827 0.072 Uiso 0.450(11) 1 calc R U P G 1
C30 C 0.5869(7) 0.3197(8) 0.8841(6) 0.071(3) Uani 0.450(11) 1 d D U P G 1
H30A H 0.575024 0.280367 0.905246 0.085 Uiso 0.450(11) 1 calc R U P G 1
H30B H 0.623210 0.301453 0.863082 0.085 Uiso 0.450(11) 1 calc R U P G 1
C31 C 0.6181(9) 0.3821(10) 0.9111(6) 0.094(5) Uani 0.450(11) 1 d D U P G 1
H31A H 0.615224 0.426186 0.893251 0.141 Uiso 0.450(11) 1 calc R U P G 1
H31B H 0.667518 0.371855 0.918204 0.141 Uiso 0.450(11) 1 calc R U P G 1
H31C H 0.591579 0.388229 0.939225 0.141 Uiso 0.450(11) 1 calc R U P G 1
C24' C 0.362(4) 0.2788(8) 0.8686(16) 0.058(4) Uani 0.197(8) 1 d D U P G 2
H24C H 0.309796 0.277437 0.864608 0.069 Uiso 0.197(8) 1 calc R U P G 2
H24D H 0.381567 0.269580 0.838267 0.069 Uiso 0.197(8) 1 calc R U P G 2
C25' C 0.378(2) 0.2134(14) 0.8945(12) 0.065(5) Uani 0.197(8) 1 d D U P G 2
H25C H 0.342674 0.209643 0.919054 0.078 Uiso 0.197(8) 1 calc R U P G 2
H25D H 0.424295 0.220673 0.909028 0.078 Uiso 0.197(8) 1 calc R U P G 2
C26' C 0.3801(18) 0.1415(14) 0.8706(13) 0.083(5) Uani 0.197(8) 1 d D U P G 2
H26C H 0.422771 0.143537 0.851483 0.099 Uiso 0.197(8) 1 calc R U P G 2
H26D H 0.390751 0.106274 0.894694 0.099 Uiso 0.197(8) 1 calc R U P G 2
C27' C 0.3294(17) 0.1082(17) 0.8439(13) 0.084(7) Uani 0.197(8) 1 d D U P G 2
H27D H 0.340118 0.056961 0.841371 0.127 Uiso 0.197(8) 1 calc R U P G 2
H27E H 0.329511 0.129847 0.813742 0.127 Uiso 0.197(8) 1 calc R U P G 2
H27F H 0.282848 0.114344 0.857620 0.127 Uiso 0.197(8) 1 calc R U P G 2
C28' C 0.4549(5) 0.3615(18) 0.8989(6) 0.044(3) Uani 0.550(11) 1 d D U P G 2
H28C H 0.467142 0.411052 0.907958 0.053 Uiso 0.550(11) 1 calc R U P G 2
H28D H 0.456306 0.330825 0.926162 0.053 Uiso 0.550(11) 1 calc R U P G 2
C29' C 0.5069(7) 0.3347(16) 0.8649(6) 0.069(4) Uani 0.550(11) 1 d D U P G 2
H29C H 0.492456 0.352122 0.834708 0.083 Uiso 0.550(11) 1 calc R U P G 2
H29D H 0.504719 0.281718 0.864328 0.083 Uiso 0.550(11) 1 calc R U P G 2
C30' C 0.5851(6) 0.3579(7) 0.8734(4) 0.067(3) Uani 0.550(11) 1 d D U P G 2
H30C H 0.614550 0.345034 0.847078 0.081 Uiso 0.550(11) 1 calc R U P G 2
H30D H 0.587671 0.410480 0.877727 0.081 Uiso 0.550(11) 1 calc R U P G 2
C31' C 0.6122(6) 0.3198(7) 0.9155(4) 0.082(3) Uani 0.550(11) 1 d D U P G 2
H31D H 0.582394 0.332150 0.941283 0.122 Uiso 0.550(11) 1 calc R U P G 2
H31E H 0.660760 0.334756 0.921490 0.122 Uiso 0.550(11) 1 calc R U P G 2
H31F H 0.610890 0.267814 0.910605 0.122 Uiso 0.550(11) 1 calc R U P G 2


_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
V1 O1 1.768(3) . ?
V1 O7 1.954(3) . ?
V1 O8 1.963(3) . ?
V1 O9 1.954(3) . ?
V1 O10 1.960(3) . ?
V1 O19 2.019(3) . ?
V2 O2 1.600(3) . ?
V2 O7 2.024(3) . ?
V2 O11 1.994(4) . ?
V2 O14 1.991(3) . ?
V2 O15 1.998(3) . ?
V2 O19 2.344(3) . ?
V3 O3 1.586(4) . ?
V3 O8 2.011(3) . ?
V3 O11 2.006(4) . ?
V3 O12 2.001(4) . ?
V3 O16 1.991(3) . ?
V3 O19 2.361(3) . ?
V4 O4 1.600(3) . ?
V4 O9 2.015(3) . ?
V4 O12 2.001(4) . ?
V4 O13 2.002(3) . ?
V4 O17 1.989(3) . ?
V4 O19 2.334(3) . ?
V5 O5 1.594(3) . ?
V5 O10 2.029(3) . ?
V5 O13 1.999(3) . ?
V5 O14 2.001(3) . ?
V5 O18 1.996(3) . ?
V5 O19 2.327(3) . ?
V6 O6 1.597(3) . ?
V6 O15 1.989(3) . ?
V6 O16 2.001(3) . ?
V6 O17 1.992(3) . ?
V6 O18 1.998(3) . ?
Si1 C1 1.873(6) . ?
Si1 C2 1.876(7) . ?
Si1 C3 1.886(7) . ?
Si1 O1 1.659(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
Si1' C1' 1.885(9) . ?
Si1' C2' 1.894(9) . ?
Si1' C3' 1.887(9) . ?
Si1' O1 1.682(9) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9600 . ?
C2' H2'C 0.9600 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
O7 C4 1.422(6) . ?
O8 C5 1.413(11) . ?
O8 C5' 1.403(8) . ?
O9 C6 1.408(10) . ?
O9 C6' 1.396(9) . ?
O10 C7 1.428(5) . ?
O11 C8 1.423(6) . ?
O12 C9 1.418(10) . ?
O12 C9' 1.415(8) . ?
O13 C10 1.411(6) . ?
O14 C11 1.403(11) . ?
O14 C11' 1.401(8) . ?
O15 C12 1.381(8) . ?
O15 C12' 1.377(10) . ?
O16 C13 1.375(7) . ?
O16 C13' 1.369(10) . ?
O17 C14 1.454(7) . ?
O17 C14' 1.428(9) . ?
O18 C15 1.428(8) . ?
O18 C15' 1.402(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
N1 C16 1.505(6) . ?
N1 C20 1.514(6) . ?
N1 C24 1.538(6) . ?
N1 C28 1.545(8) . ?
N1 C24' 1.544(9) . ?
N1 C28' 1.545(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.501(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.539(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.494(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.523(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.513(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.464(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.504(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.434(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.468(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.540(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.502(15) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C24' C25' 1.446(19) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C25' C26' 1.487(19) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C26' C27' 1.37(2) . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C28' C29' 1.467(13) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C29' C30' 1.536(15) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C30' C31' 1.494(12) . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 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 V1 O7 94.01(14) . . ?
O1 V1 O8 94.90(14) . . ?
O1 V1 O9 96.14(15) . . ?
O1 V1 O10 95.09(14) . . ?
O1 V1 O19 179.47(14) . . ?
O7 V1 O8 89.60(14) . . ?
O7 V1 O10 90.01(13) . . ?
O7 V1 O19 85.46(12) . . ?
O8 V1 O19 85.04(12) . . ?
O9 V1 O7 169.85(13) . . ?
O9 V1 O8 89.32(14) . . ?
O9 V1 O10 89.30(13) . . ?
O9 V1 O19 84.39(12) . . ?
O10 V1 O8 170.00(13) . . ?
O10 V1 O19 84.97(11) . . ?
O2 V2 O7 100.82(16) . . ?
O2 V2 O11 100.47(16) . . ?
O2 V2 O14 100.40(16) . . ?
O2 V2 O15 101.41(16) . . ?
O2 V2 O19 176.62(15) . . ?
O7 V2 O19 75.83(11) . . ?
O11 V2 O7 88.02(13) . . ?
O11 V2 O15 88.76(14) . . ?
O11 V2 O19 79.96(11) . . ?
O14 V2 O7 87.21(13) . . ?
O14 V2 O11 159.10(14) . . ?
O14 V2 O15 88.00(14) . . ?
O14 V2 O19 79.14(10) . . ?
O15 V2 O7 157.76(13) . . ?
O15 V2 O19 81.94(12) . . ?
O3 V3 O8 101.07(17) . . ?
O3 V3 O11 100.43(18) . . ?
O3 V3 O12 101.71(19) . . ?
O3 V3 O16 101.41(17) . . ?
O3 V3 O19 176.59(16) . . ?
O8 V3 O19 75.53(12) . . ?
O11 V3 O8 87.41(13) . . ?
O11 V3 O19 79.31(12) . . ?
O12 V3 O8 87.58(14) . . ?
O12 V3 O11 157.84(14) . . ?
O12 V3 O19 78.54(12) . . ?
O16 V3 O8 157.52(14) . . ?
O16 V3 O11 88.25(14) . . ?
O16 V3 O12 88.18(14) . . ?
O16 V3 O19 81.99(12) . . ?
O4 V4 O9 99.67(16) . . ?
O4 V4 O12 100.94(16) . . ?
O4 V4 O13 100.72(15) . . ?
O4 V4 O17 102.61(16) . . ?
O4 V4 O19 174.98(16) . . ?
O9 V4 O19 75.31(11) . . ?
O12 V4 O9 86.80(13) . . ?
O12 V4 O13 158.26(13) . . ?
O12 V4 O19 79.20(12) . . ?
O13 V4 O9 87.69(13) . . ?
O13 V4 O19 79.05(10) . . ?
O17 V4 O9 157.71(13) . . ?
O17 V4 O12 88.56(13) . . ?
O17 V4 O13 88.62(13) . . ?
O17 V4 O19 82.41(12) . . ?
O5 V5 O10 99.52(16) . . ?
O5 V5 O13 101.68(15) . . ?
O5 V5 O14 99.62(16) . . ?
O5 V5 O18 102.19(17) . . ?
O5 V5 O19 175.24(16) . . ?
O10 V5 O19 75.84(11) . . ?
O13 V5 O10 86.73(12) . . ?
O13 V5 O14 158.63(13) . . ?
O13 V5 O19 79.28(11) . . ?
O14 V5 O10 88.06(13) . . ?
O14 V5 O19 79.35(12) . . ?
O18 V5 O10 158.28(13) . . ?
O18 V5 O13 88.28(12) . . ?
O18 V5 O14 88.94(13) . . ?
O18 V5 O19 82.46(12) . . ?
O6 V6 O15 103.13(17) . . ?
O6 V6 O16 101.68(17) . . ?
O6 V6 O17 100.49(17) . . ?
O6 V6 O18 101.87(17) . . ?
O15 V6 O16 87.65(15) . . ?
O15 V6 O17 156.38(13) . . ?
O15 V6 O18 87.39(14) . . ?
O17 V6 O16 88.10(14) . . ?
O17 V6 O18 87.29(13) . . ?
O18 V6 O16 156.44(13) . . ?
C1 Si1 C2 109.4(4) . . ?
C1 Si1 C3 110.2(3) . . ?
C2 Si1 C3 108.8(4) . . ?
O1 Si1 C1 107.9(3) . . ?
O1 Si1 C2 109.1(3) . . ?
O1 Si1 C3 111.3(5) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1' Si1' C2' 108.2(6) . . ?
C1' Si1' C3' 108.7(6) . . ?
C3' Si1' C2' 108.2(6) . . ?
O1 Si1' C1' 117.3(15) . . ?
O1 Si1' C2' 110.1(14) . . ?
O1 Si1' C3' 104.0(16) . . ?
Si1' C1' H1'A 109.5 . . ?
Si1' C1' H1'B 109.5 . . ?
Si1' C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
Si1' C2' H2'A 109.5 . . ?
Si1' C2' H2'B 109.5 . . ?
Si1' C2' H2'C 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
Si1' C3' H3'A 109.5 . . ?
Si1' C3' H3'B 109.5 . . ?
Si1' C3' H3'C 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
Si1 O1 V1 174.8(2) . . ?
Si1' O1 V1 160.5(6) . . ?
V1 O7 V2 105.72(14) . . ?
C4 O7 V1 120.3(3) . . ?
C4 O7 V2 119.3(3) . . ?
V1 O8 V3 106.48(15) . . ?
C5 O8 V1 130.4(13) . . ?
C5 O8 V3 119.5(12) . . ?
C5' O8 V1 121.6(6) . . ?
C5' O8 V3 119.4(4) . . ?
V1 O9 V4 106.60(14) . . ?
C6 O9 V1 121.9(11) . . ?
C6 O9 V4 117.8(10) . . ?
C6' O9 V1 133.1(8) . . ?
C6' O9 V4 120.2(8) . . ?
V1 O10 V5 105.53(12) . . ?
C7 O10 V1 119.3(3) . . ?
C7 O10 V5 117.4(3) . . ?
V2 O11 V3 111.33(14) . . ?
C8 O11 V2 116.4(4) . . ?
C8 O11 V3 119.2(4) . . ?
V4 O12 V3 112.06(15) . . ?
C9 O12 V3 124.6(19) . . ?
C9 O12 V4 109(2) . . ?
C9' O12 V3 117.6(13) . . ?
C9' O12 V4 128.1(15) . . ?
V5 O13 V4 111.22(13) . . ?
C10 O13 V4 124.1(3) . . ?
C10 O13 V5 120.3(3) . . ?
V2 O14 V5 111.43(14) . . ?
C11 O14 V2 129(2) . . ?
C11 O14 V5 117(2) . . ?
C11' O14 V2 123.8(9) . . ?
C11' O14 V5 124.3(8) . . ?
V6 O15 V2 113.13(15) . . ?
C12 O15 V2 120.6(5) . . ?
C12 O15 V6 121.8(5) . . ?
C12' O15 V2 116.0(8) . . ?
C12' O15 V6 116.6(7) . . ?
V3 O16 V6 113.15(14) . . ?
C13 O16 V3 116.8(4) . . ?
C13 O16 V6 120.5(5) . . ?
C13' O16 V3 130.0(10) . . ?
C13' O16 V6 114.2(9) . . ?
V4 O17 V6 112.81(14) . . ?
C14 O17 V4 120.4(4) . . ?
C14 O17 V6 113.3(4) . . ?
C14' O17 V4 115.2(6) . . ?
C14' O17 V6 116.2(6) . . ?
V5 O18 V6 112.54(15) . . ?
C15 O18 V5 118.9(4) . . ?
C15 O18 V6 116.7(5) . . ?
C15' O18 V5 121.8(12) . . ?
C15' O18 V6 121.5(11) . . ?
V1 O19 V2 92.99(11) . . ?
V1 O19 V3 92.95(10) . . ?
V1 O19 V4 93.70(11) . . ?
V1 O19 V5 93.65(11) . . ?
V2 O19 V3 89.20(9) . . ?
V4 O19 V2 173.30(14) . . ?
V4 O19 V3 89.98(9) . . ?
V5 O19 V2 89.85(9) . . ?
V5 O19 V3 173.38(14) . . ?
V5 O19 V4 90.19(9) . . ?
O7 C4 H4A 109.5 . . ?
O7 C4 H4B 109.5 . . ?
O7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O8 C5 H5A 109.5 . . ?
O8 C5 H5B 109.5 . . ?
O8 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O8 C5' H5'A 109.5 . . ?
O8 C5' H5'B 109.5 . . ?
O8 C5' H5'C 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O9 C6 H6A 109.5 . . ?
O9 C6 H6B 109.5 . . ?
O9 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 C6' H6'A 109.5 . . ?
O9 C6' H6'B 109.5 . . ?
O9 C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
O10 C7 H7A 109.5 . . ?
O10 C7 H7B 109.5 . . ?
O10 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O11 C8 H8A 109.5 . . ?
O11 C8 H8B 109.5 . . ?
O11 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O12 C9 H9A 109.5 . . ?
O12 C9 H9B 109.5 . . ?
O12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O12 C9' H9'A 109.5 . . ?
O12 C9' H9'B 109.5 . . ?
O12 C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
O13 C10 H10A 109.5 . . ?
O13 C10 H10B 109.5 . . ?
O13 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O14 C11 H11A 109.5 . . ?
O14 C11 H11B 109.5 . . ?
O14 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O14 C11' H11D 109.5 . . ?
O14 C11' H11E 109.5 . . ?
O14 C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
O15 C12 H12A 109.5 . . ?
O15 C12 H12B 109.5 . . ?
O15 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O15 C12' H12D 109.5 . . ?
O15 C12' H12E 109.5 . . ?
O15 C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O16 C13 H13A 109.5 . . ?
O16 C13 H13B 109.5 . . ?
O16 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O16 C13' H13D 109.5 . . ?
O16 C13' H13E 109.5 . . ?
O16 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
O17 C14 H14A 109.5 . . ?
O17 C14 H14B 109.5 . . ?
O17 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O17 C14' H14D 109.5 . . ?
O17 C14' H14E 109.5 . . ?
O17 C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
O18 C15 H15A 109.5 . . ?
O18 C15 H15B 109.5 . . ?
O18 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O18 C15' H15D 109.5 . . ?
O18 C15' H15E 109.5 . . ?
O18 C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C16 N1 C20 112.6(4) . . ?
C16 N1 C24 109.0(6) . . ?
C16 N1 C28 116.3(8) . . ?
C16 N1 C24' 104(3) . . ?
C16 N1 C28' 103.6(7) . . ?
C20 N1 C24 105.6(4) . . ?
C20 N1 C28 104.9(15) . . ?
C20 N1 C24' 117.3(16) . . ?
C20 N1 C28' 112.1(12) . . ?
C24 N1 C28 107.8(15) . . ?
C28' N1 C24' 106(3) . . ?
N1 C16 H16A 108.4 . . ?
N1 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 N1 115.4(4) . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.9(5) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 112.1(6) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 108.4 . . ?
N1 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 N1 115.4(4) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.6(5) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 C21 114.2(6) . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 108.5 . . ?
N1 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 N1 114.9(6) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C24 C25 C26 112.7(6) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 C25 115.8(7) . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 105.1 . . ?
N1 C28 H28B 105.1 . . ?
H28A C28 H28B 105.9 . . ?
C29 C28 N1 128.6(13) . . ?
C29 C28 H28A 105.1 . . ?
C29 C28 H28B 105.1 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C28 C29 C30 109.6(12) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.2(16) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C24' H24C 104.4 . . ?
N1 C24' H24D 104.4 . . ?
H24C C24' H24D 105.6 . . ?
C25' C24' N1 131(3) . . ?
C25' C24' H24C 104.4 . . ?
C25' C24' H24D 104.4 . . ?
C24' C25' H25C 107.4 . . ?
C24' C25' H25D 107.4 . . ?
C24' C25' C26' 120(2) . . ?
H25C C25' H25D 107.0 . . ?
C26' C25' H25C 107.4 . . ?
C26' C25' H25D 107.4 . . ?
C25' C26' H26C 104.8 . . ?
C25' C26' H26D 104.8 . . ?
H26C C26' H26D 105.8 . . ?
C27' C26' C25' 130(3) . . ?
C27' C26' H26C 104.8 . . ?
C27' C26' H26D 104.8 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N1 C28' H28C 109.8 . . ?
N1 C28' H28D 109.8 . . ?
H28C C28' H28D 108.2 . . ?
C29' C28' N1 109.5(10) . . ?
C29' C28' H28C 109.8 . . ?
C29' C28' H28D 109.8 . . ?
C28' C29' H29C 108.5 . . ?
C28' C29' H29D 108.5 . . ?
C28' C29' C30' 115.1(13) . . ?
H29C C29' H29D 107.5 . . ?
C30' C29' H29C 108.5 . . ?
C30' C29' H29D 108.5 . . ?
C29' C30' H30C 109.9 . . ?
C29' C30' H30D 109.9 . . ?
H30C C30' H30D 108.3 . . ?
C31' C30' C29' 108.8(13) . . ?
C31' C30' H30C 109.9 . . ?
C31' C30' H30D 109.9 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?

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
C1' Si1' O1 V1 -6(2) . . . . ?
C2' Si1' O1 V1 -130.6(17) . . . . ?
C3' Si1' O1 V1 113.7(18) . . . . ?
O7 V1 O1 Si1' -15.4(18) . . . . ?
O8 V1 O1 Si1' 74.5(18) . . . . ?
O9 V1 O1 Si1' 164.3(18) . . . . ?
O10 V1 O1 Si1' -105.8(18) . . . . ?
N1 C16 C17 C18 178.8(5) . . . . ?
N1 C20 C21 C22 -170.8(5) . . . . ?
N1 C24 C25 C26 -177.2(8) . . . . ?
N1 C28 C29 C30 -162(3) . . . . ?
N1 C24' C25' C26' -157(5) . . . . ?
N1 C28' C29' C30' 159(2) . . . . ?
C16 N1 C20 C21 -47.3(6) . . . . ?
C16 N1 C24 C25 -52.6(11) . . . . ?
C16 N1 C28 C29 180(3) . . . . ?
C16 N1 C24' C25' -71(7) . . . . ?
C16 N1 C28' C29' 173.3(18) . . . . ?
C16 C17 C18 C19 171.6(7) . . . . ?
C20 N1 C16 C17 -56.3(6) . . . . ?
C20 N1 C24 C25 -173.8(8) . . . . ?
C20 N1 C28 C29 -55(4) . . . . ?
C20 N1 C24' C25' 164(6) . . . . ?
C20 N1 C28' C29' -65(2) . . . . ?
C20 C21 C22 C23 178.1(7) . . . . ?
C24 N1 C16 C17 -173.1(6) . . . . ?
C24 N1 C20 C21 71.5(7) . . . . ?
C24 N1 C28 C29 57(4) . . . . ?
C24 C25 C26 C27 -169.2(9) . . . . ?
C28 N1 C16 C17 64.8(19) . . . . ?
C28 N1 C20 C21 -174.7(12) . . . . ?
C28 N1 C24 C25 74.5(15) . . . . ?
C28 C29 C30 C31 -67(3) . . . . ?
C24' N1 C16 C17 175.6(19) . . . . ?
C24' N1 C20 C21 74(3) . . . . ?
C24' N1 C28' C29' 64(3) . . . . ?
C24' C25' C26' C27' -54(7) . . . . ?
C28' N1 C16 C17 65.1(14) . . . . ?
C28' N1 C20 C21 -163.7(9) . . . . ?
C28' N1 C24' C25' 38(7) . . . . ?
C28' C29' C30' C31' 69(2) . . . . ?

_olex2_submission_original_sample_id matsc04
_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 3.525
_oxdiff_exptl_absorpt_empirical_full_min 0.571
