# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_aw609
_database_code_depnum_ccdc_archive 'CCDC 2104730'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-03-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H76 K Nd O6 Si4, 3[C7H8]'
_chemical_formula_sum            'C80 H76 K Nd O6 Si4'
_chemical_formula_weight         1429.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C115 H116 K Nd O6 Si4'
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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.07667(12)
_cell_length_b                   18.20509(11)
_cell_length_c                   36.5229(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.8279(8)
_cell_angle_gamma                90
_cell_volume                     9988.94(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40561
_cell_measurement_temperature    139.99(11)
_cell_measurement_theta_max      72.4850
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    5.091
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2956
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0903
1 0 0 0.1478
0 0 -1 0.0466
0 0 1 0.0853
0 -1 0 0.1705
0 1 0 0.2037
1 -2 1 0.2000
-2 2 -1 0.1613
2 2 -1 0.1886
0 -1 2 0.1396

_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.132
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 0.0000 0.0001 -0.0673 -0.0763 0.0128
1.0000 -0.0000 -0.0001 0.0673 0.0763 -0.0128
-0.0000 0.0000 -1.0000 0.0277 -0.0307 -0.0091
0.0000 -0.0000 1.0000 -0.0277 0.0307 0.0091
-0.0000 -1.0000 -0.0001 0.0213 -0.0051 0.0818
0.0000 1.0000 0.0001 -0.0213 0.0051 -0.0818
1.0000 -2.0000 0.9996 0.0822 0.0969 0.1598
-2.0000 2.0000 -0.9995 -0.1495 -0.1732 -0.1469
2.0000 2.0000 -1.0000 0.1196 0.1320 -0.1983
0.0000 -1.0000 1.9998 -0.0340 0.0563 0.0999

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            84946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.870
_diffrn_reflns_theta_min         3.434
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00   7.00   1.00    4.00    --  -40.91 109.00  -0.00   74
  2  ω     31.00  79.00   1.00    4.00    --   40.91-109.00 -95.00   48
  3  ω     64.00 102.00   1.00   16.00    --  105.15-109.00 -95.00   38
  4  ω    116.00 145.00   1.00   16.00    --  105.15 109.00  -0.00   29
  5  ω   -113.00 -18.00   1.00    4.00    --  -40.91 -38.00-150.00   95
  6  ω   -105.00 -32.00   1.00    4.00    --  -40.91 -38.00 -60.00   73
  7  ω     13.00 111.00   1.00    4.00    --   40.91  57.00 150.00   98
  8  ω     83.00 132.00   1.00   16.00    --  105.15 -30.00-120.00   49
  9  ω     56.00 106.00   1.00   16.00    --  105.15 -94.00   0.00   50
 10  ω     30.00  55.00   1.00   16.00    --  105.15 -77.00 -60.00   25
 11  ω     72.00 137.00   1.00   16.00    --  105.15 178.00 -90.00   65
 12  ω     72.00  99.00   1.00   16.00    --  105.15 178.00-150.00   27
 13  ω    117.00 143.00   1.00   16.00    --  105.15 178.00-150.00   26
 14  ω     34.00  86.00   1.00   16.00    --  105.15 -61.00-180.00   52
 15  ω     85.00 173.00   1.00   16.00    --  105.15  30.00-180.00   88
 16  ω    103.00 177.00   1.00   16.00    --  105.15  77.00  90.00   74
 17  ω     79.00 177.00   1.00   16.00    --  105.15  45.00  60.00   98
 18  ω     58.00 116.00   1.00   16.00    --  105.15 -77.00 -60.00   58
 19  ω     42.00  68.00   1.00   16.00    --  105.15 -30.00-120.00   26
 20  ω     81.00 106.00   1.00   16.00    --  105.15-111.00-180.00   25
 21  ω     35.00 109.00   1.00   16.00    --  105.15-111.00 -60.00   74
 22  ω     51.00  76.00   1.00   16.00    --  105.15-111.00  60.00   25
 23  ω     85.00 110.00   1.00   16.00    --  105.15  30.00   0.00   25
 24  ω    151.00 176.00   1.00   16.00    --  105.15  30.00   0.00   25
 25  ω     49.00 109.00   1.00   16.00    --  105.15-111.00  90.00   60
 26  ω     32.00 112.00   1.00   16.00    --  105.15 -45.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0672739000
_diffrn_orient_matrix_UB_12      -0.0213250000
_diffrn_orient_matrix_UB_13      -0.0276858000
_diffrn_orient_matrix_UB_21      0.0763074000
_diffrn_orient_matrix_UB_22      0.0050646000
_diffrn_orient_matrix_UB_23      0.0306968000
_diffrn_orient_matrix_UB_31      -0.0128347000
_diffrn_orient_matrix_UB_32      -0.0817511000
_diffrn_orient_matrix_UB_33      0.0090932000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18427
_reflns_number_total             19622
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         19622
_refine_ls_number_restraints     823
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+6.5657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O5-C73A = O5-C76A = O5-C73B = O5-C76B
 1.44 with sigma of 0.02
 O6-C80A = O6-C77A = O6-C80B = O6-C77B
 1.44 with sigma of 0.02
 C79A-C78A = C79B-C78B
 1.54 with sigma of 0.02
 C80A-C79A = C78A-C77A = C80B-C79B = C78B-C77B
 1.53 with sigma of 0.02
 C73B-C74B = C75B-C76B = C73A-C74A = C75A-C76A
 1.53 with sigma of 0.02
 C74B-C75B = C74A-C75A
 1.54 with sigma of 0.02
 O6-C79A = O6-C78A = C80A-C78A = C79A-C77A = O6-C79B = O6-C78B = C80B-C78B =
 C79B-C77B
 2.38 with sigma of 0.04
 C73B-C75B = C74B-C76B = O5-C74A = O5-C75A = C73A-C75A = C74A-C76A
 2.38 with sigma of 0.04
 Si1-C13A \\sim Si1-C13B
 with sigma of 0.02
 Si2-C31A \\sim Si2-C31B
 with sigma of 0.02
 Si3-C49A \\sim Si3-C49B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C13B \\sim
C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim C31A \\sim C32A \\sim
C33A \\sim C34A \\sim C35A \\sim C36A \\sim C31B \\sim C32B \\sim C33B \\sim
C34B \\sim C35B \\sim C36B \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim
C53A \\sim C54A \\sim C49B \\sim C50B \\sim C51B \\sim C52B \\sim C53B \\sim
C54B \\sim O5 \\sim C76A \\sim C75A \\sim C74A \\sim C73A \\sim C76B \\sim C75B
\\sim C74B \\sim C73B \\sim O6 \\sim C80A \\sim C79A \\sim C78A \\sim C77A
\\sim C80B \\sim C79B \\sim C78B \\sim C77B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C13B)=Sof(C18B)=Sof(H18B)=Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(H16B)=
 Sof(C15B)=Sof(H15B)=Sof(C14B)=Sof(H14B)=Sof(C31B)=Sof(C36B)=Sof(H36B)=
 Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(C33B)=Sof(H33B)=Sof(C32B)=
 Sof(H32B)=Sof(C49B)=Sof(C54B)=Sof(H54B)=Sof(C53B)=Sof(H53B)=Sof(C52B)=
 Sof(H52B)=Sof(C51B)=Sof(H51B)=Sof(C50B)=Sof(H50B)=1-FVAR(1)
 Sof(C13A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(H16A)=
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C31A)=Sof(C36A)=Sof(H36A)=
 Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(H33A)=Sof(C32A)=
 Sof(H32A)=Sof(C49A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=
 Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(H50A)=FVAR(1)
 Sof(C73B)=Sof(H73C)=Sof(H73D)=Sof(C74B)=Sof(H74C)=Sof(H74D)=Sof(C75B)=
 Sof(H75C)=Sof(H75D)=Sof(C76B)=Sof(H76C)=Sof(H76D)=Sof(C77B)=Sof(H77C)=
 Sof(H77D)=Sof(C78B)=Sof(H78C)=Sof(H78D)=Sof(C79B)=Sof(H79C)=Sof(H79D)=
 Sof(C80B)=Sof(H80C)=Sof(H80D)=1-FVAR(2)
 Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(C75A)=
 Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76A)=Sof(H76B)=Sof(C77A)=Sof(H77A)=
 Sof(H77B)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(C79A)=Sof(H79A)=Sof(H79B)=
 Sof(C80A)=Sof(H80A)=Sof(H80B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C73A(H73A,H73B), C73B(H73C,H73D), C74A(H74A,H74B), C74B(H74C,H74D), C75A(H75A,
 H75B), C75B(H75C,H75D), C76A(H76A,H76B), C76B(H76C,H76D), C77A(H77A,H77B),
 C77B(H77C,H77D), C78A(H78A,H78B), C78B(H78C,H78D), C79A(H79A,H79B), C79B(H79C,
 H79D), C80A(H80A,H80B), C80B(H80C,H80D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18A(H18A), C17A(H17A), C16A(H16A), C15A(H15A), C14A(H14A),
 C18B(H18B), C17B(H17B), C16B(H16B), C15B(H15B), C14B(H14B), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C36A(H36A), C35A(H35A), C34A(H34A), C33A(H33A), C32A(H32A),
 C36B(H36B), C35B(H35B), C34B(H34B), C33B(H33B), C32B(H32B), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C54A(H54A), C53A(H53A), C52A(H52A), C51A(H51A), C50A(H50A),
 C54B(H54B), C53B(H53B), C52B(H52B), C51B(H51B), C50B(H50B), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
5.c Fitted hexagon refined as free rotating group:
 C13A(C18A,C17A,C16A,C15A,C14A), C13B(C18B,C17B,C16B,C15B,C14B), C31A(C36A,
 C35A,C34A,C33A,C32A), C31B(C36B,C35B,C34B,C33B,C32B), C49A(C54A,C53A,C52A,C51A,
 C50A), C49B(C54B,C53B,C52B,C51B,C50B)
;
_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
Nd1 Nd 0.43185(2) 0.35216(2) 0.38195(2) 0.02892(6) Uani 1 1 d . . . . .
K1 K 0.51074(4) 0.17182(4) 0.35170(2) 0.03978(13) Uani 1 1 d . . . . .
Si1 Si 0.27722(5) 0.19135(4) 0.35315(2) 0.03571(16) Uani 1 1 d D . . . .
Si2 Si 0.64423(5) 0.25614(4) 0.42454(2) 0.03361(15) Uani 1 1 d D . . . .
Si3 Si 0.52560(5) 0.35709(3) 0.28913(2) 0.02835(14) Uani 1 1 d D . . . .
Si4 Si 0.24704(5) 0.49748(4) 0.37264(2) 0.03417(15) Uani 1 1 d . . . . .
O1 O 0.35453(13) 0.25077(10) 0.36227(6) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.54821(13) 0.27714(10) 0.40550(5) 0.0351(4) Uani 1 1 d . . . . .
O3 O 0.49943(14) 0.36514(12) 0.33029(5) 0.0376(4) Uani 1 1 d . . . . .
O4 O 0.32809(13) 0.44093(11) 0.37385(6) 0.0398(4) Uani 1 1 d . . . . .
O5 O 0.37761(18) 0.32439(12) 0.44544(6) 0.0516(6) Uani 1 1 d D U . . .
O6 O 0.51812(16) 0.45796(12) 0.41539(7) 0.0497(5) Uani 1 1 d D U . . .
C1 C 0.3292(2) 0.09672(15) 0.35540(9) 0.0390(6) Uani 1 1 d . . . . .
C2 C 0.3647(3) 0.06619(18) 0.38858(9) 0.0497(8) Uani 1 1 d . . . . .
H2 H 0.355228 0.090466 0.410940 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4133(3) 0.0018(2) 0.38980(10) 0.0606(9) Uani 1 1 d . . . . .
H3 H 0.434642 -0.018585 0.412810 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4307(3) -0.0330(2) 0.35753(11) 0.0618(10) Uani 1 1 d . . . . .
H4 H 0.465871 -0.076366 0.358251 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3966(3) -0.0041(2) 0.32402(10) 0.0587(9) Uani 1 1 d . . . . .
H5 H 0.407971 -0.027992 0.301758 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3460(2) 0.05938(17) 0.32312(9) 0.0436(7) Uani 1 1 d . . . . .
H6 H 0.322136 0.078125 0.300095 0.052 Uiso 1 1 calc R U . . .
C7 C 0.22389(18) 0.20323(15) 0.30543(9) 0.0373(6) Uani 1 1 d . . . . .
C8 C 0.1464(2) 0.16489(18) 0.29225(11) 0.0474(7) Uani 1 1 d . . . . .
H8 H 0.118412 0.132748 0.308237 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1106(2) 0.17338(19) 0.25651(12) 0.0557(9) Uani 1 1 d . . . . .
H9 H 0.057798 0.147760 0.248190 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1516(2) 0.2194(2) 0.23255(11) 0.0554(9) Uani 1 1 d . . . . .
H10 H 0.127778 0.224173 0.207741 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2270(2) 0.25809(19) 0.24503(10) 0.0494(7) Uani 1 1 d . . . . .
H11 H 0.254820 0.290071 0.228914 0.059 Uiso 1 1 calc R U . . .
C12 C 0.26191(19) 0.25009(16) 0.28100(9) 0.0406(6) Uani 1 1 d . . . . .
H12 H 0.313398 0.277396 0.289334 0.049 Uiso 1 1 calc R U . . .
C13A C 0.1925(4) 0.1929(4) 0.38986(19) 0.0485(18) Uani 0.629(6) 1 d DG U P A 1
C18A C 0.1657(5) 0.2598(4) 0.4036(2) 0.0535(17) Uani 0.629(6) 1 d G U P A 1
H18A H 0.189491 0.304332 0.395002 0.064 Uiso 0.629(6) 1 calc R U P A 1
C17A C 0.1041(5) 0.2616(3) 0.42979(18) 0.0642(18) Uani 0.629(6) 1 d G U P A 1
H17A H 0.085710 0.307290 0.439150 0.077 Uiso 0.629(6) 1 calc R U P A 1
C16A C 0.0692(4) 0.1964(3) 0.44231(17) 0.0736(18) Uani 0.629(6) 1 d G U P A 1
H16A H 0.027116 0.197602 0.460236 0.088 Uiso 0.629(6) 1 calc R U P A 1
C15A C 0.0961(4) 0.1295(3) 0.42861(18) 0.0732(18) Uani 0.629(6) 1 d G U P A 1
H15A H 0.072302 0.084956 0.437176 0.088 Uiso 0.629(6) 1 calc R U P A 1
C14A C 0.1577(4) 0.1277(4) 0.40239(18) 0.0594(18) Uani 0.629(6) 1 d G U P A 1
H14A H 0.176083 0.081997 0.393028 0.071 Uiso 0.629(6) 1 calc R U P A 1
C13B C 0.1815(8) 0.1958(8) 0.3825(4) 0.048(2) Uani 0.371(6) 1 d DG U P A 2
C18B C 0.1586(9) 0.2639(7) 0.3961(4) 0.057(2) Uani 0.371(6) 1 d G U P A 2
H18B H 0.192092 0.306283 0.390945 0.068 Uiso 0.371(6) 1 calc R U P A 2
C17B C 0.0866(9) 0.2700(5) 0.4174(3) 0.067(2) Uani 0.371(6) 1 d G U P A 2
H17B H 0.070912 0.316548 0.426661 0.080 Uiso 0.371(6) 1 calc R U P A 2
C16B C 0.0375(7) 0.2080(5) 0.4250(3) 0.070(2) Uani 0.371(6) 1 d G U P A 2
H16B H -0.011653 0.212191 0.439464 0.084 Uiso 0.371(6) 1 calc R U P A 2
C15B C 0.0605(7) 0.1399(5) 0.4114(3) 0.065(2) Uani 0.371(6) 1 d G U P A 2
H15B H 0.026962 0.097568 0.416553 0.078 Uiso 0.371(6) 1 calc R U P A 2
C14B C 0.1325(7) 0.1338(6) 0.3901(3) 0.057(2) Uani 0.371(6) 1 d G U P A 2
H14B H 0.148142 0.087302 0.380837 0.068 Uiso 0.371(6) 1 calc R U P A 2
C19 C 0.6773(2) 0.16063(16) 0.41085(8) 0.0379(6) Uani 1 1 d . . . . .
C20 C 0.6293(2) 0.09971(18) 0.42166(10) 0.0502(7) Uani 1 1 d . . . . .
H20 H 0.580553 0.107100 0.436128 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6511(3) 0.02850(19) 0.41176(11) 0.0575(9) Uani 1 1 d . . . . .
H21 H 0.617674 -0.011791 0.419754 0.069 Uiso 1 1 calc R U . . .
C22 C 0.7199(3) 0.01613(19) 0.39077(10) 0.0584(9) Uani 1 1 d . . . . .
H22 H 0.735040 -0.032553 0.384287 0.070 Uiso 1 1 calc R U . . .
C23 C 0.7676(3) 0.0752(2) 0.37895(12) 0.0692(11) Uani 1 1 d . . . . .
H23 H 0.815000 0.067225 0.363821 0.083 Uiso 1 1 calc R U . . .
C24 C 0.7463(3) 0.14640(18) 0.38920(11) 0.0554(9) Uani 1 1 d . . . . .
H24 H 0.780228 0.186316 0.381088 0.067 Uiso 1 1 calc R U . . .
C25 C 0.73472(19) 0.31891(15) 0.41047(8) 0.0359(6) Uani 1 1 d . . . . .
C26 C 0.7258(2) 0.35276(16) 0.37602(9) 0.0429(7) Uani 1 1 d . . . . .
H26 H 0.671680 0.347501 0.360958 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7950(2) 0.39423(19) 0.36328(10) 0.0506(8) Uani 1 1 d . . . . .
H27 H 0.788698 0.415232 0.339388 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8719(2) 0.4044(2) 0.38547(10) 0.0531(8) Uani 1 1 d . . . . .
H28 H 0.918584 0.433294 0.377088 0.064 Uiso 1 1 calc R U . . .
C29 C 0.8820(2) 0.3728(2) 0.41995(10) 0.0505(8) Uani 1 1 d . . . . .
H29 H 0.935344 0.380213 0.435290 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8143(2) 0.33038(19) 0.43204(9) 0.0434(6) Uani 1 1 d . . . . .
H30 H 0.822206 0.308432 0.455694 0.052 Uiso 1 1 calc R U . . .
C31A C 0.6452(8) 0.2570(7) 0.47721(12) 0.0453(15) Uani 0.629(6) 1 d DG U P A 1
C36A C 0.5747(7) 0.2915(6) 0.49244(18) 0.0555(15) Uani 0.629(6) 1 d G U P A 1
H36A H 0.528835 0.314098 0.476949 0.067 Uiso 0.629(6) 1 calc R U P A 1
C35A C 0.5714(5) 0.2928(5) 0.53036(19) 0.0626(18) Uani 0.629(6) 1 d G U P A 1
H35A H 0.523195 0.316393 0.540770 0.075 Uiso 0.629(6) 1 calc R U P A 1
C34A C 0.6385(5) 0.2597(4) 0.55303(12) 0.0646(19) Uani 0.629(6) 1 d G U P A 1
H34A H 0.636194 0.260654 0.578938 0.078 Uiso 0.629(6) 1 calc R U P A 1
C33A C 0.7090(5) 0.2253(4) 0.53779(16) 0.0634(18) Uani 0.629(6) 1 d G U P A 1
H33A H 0.754835 0.202622 0.553285 0.076 Uiso 0.629(6) 1 calc R U P A 1
C32A C 0.7123(6) 0.2239(5) 0.49988(17) 0.0542(15) Uani 0.629(6) 1 d G U P A 1
H32A H 0.760477 0.200327 0.489464 0.065 Uiso 0.629(6) 1 calc R U P A 1
C31B C 0.6499(13) 0.2506(12) 0.4766(2) 0.046(2) Uani 0.371(6) 1 d DG U P A 2
C36B C 0.5892(11) 0.2850(10) 0.4976(3) 0.048(2) Uani 0.371(6) 1 d G U P A 2
H36B H 0.541331 0.312500 0.485865 0.058 Uiso 0.371(6) 1 calc R U P A 2
C35B C 0.5986(8) 0.2790(7) 0.5356(3) 0.053(2) Uani 0.371(6) 1 d G U P A 2
H35B H 0.557145 0.302525 0.549958 0.063 Uiso 0.371(6) 1 calc R U P A 2
C34B C 0.6686(8) 0.2388(6) 0.5527(2) 0.059(2) Uani 0.371(6) 1 d G U P A 2
H34B H 0.675062 0.234708 0.578744 0.071 Uiso 0.371(6) 1 calc R U P A 2
C33B C 0.7293(8) 0.2044(7) 0.5318(3) 0.065(2) Uani 0.371(6) 1 d G U P A 2
H33B H 0.777166 0.176865 0.543437 0.078 Uiso 0.371(6) 1 calc R U P A 2
C32B C 0.7199(11) 0.2103(10) 0.4937(3) 0.056(2) Uani 0.371(6) 1 d G U P A 2
H32B H 0.761353 0.186840 0.479344 0.068 Uiso 0.371(6) 1 calc R U P A 2
C37 C 0.54989(18) 0.25796(15) 0.27848(7) 0.0328(5) Uani 1 1 d . . . . .
C38 C 0.63139(19) 0.22441(17) 0.29094(8) 0.0406(6) Uani 1 1 d . . . . .
H38 H 0.678517 0.253825 0.301848 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6439(2) 0.14916(17) 0.28755(10) 0.0479(8) Uani 1 1 d . . . . .
H39 H 0.699499 0.127745 0.295706 0.057 Uiso 1 1 calc R U . . .
C40 C 0.5753(2) 0.10534(17) 0.27229(9) 0.0485(7) Uani 1 1 d . . . . .
H40 H 0.583422 0.053740 0.270616 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4951(2) 0.13667(17) 0.25948(9) 0.0445(7) Uani 1 1 d . . . . .
H41 H 0.448194 0.106688 0.248853 0.053 Uiso 1 1 calc R U . . .
C42 C 0.48319(19) 0.21225(16) 0.26220(8) 0.0370(6) Uani 1 1 d . . . . .
H42 H 0.428325 0.233323 0.252761 0.044 Uiso 1 1 calc R U . . .
C43 C 0.43151(18) 0.38975(13) 0.25604(8) 0.0321(5) Uani 1 1 d . . . . .
C44 C 0.4325(2) 0.38321(15) 0.21799(8) 0.0376(6) Uani 1 1 d . . . . .
H44 H 0.481582 0.359922 0.208099 0.045 Uiso 1 1 calc R U . . .
C45 C 0.3629(2) 0.41021(18) 0.19424(9) 0.0464(7) Uani 1 1 d . . . . .
H45 H 0.364579 0.405111 0.168418 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2919(2) 0.44418(18) 0.20828(10) 0.0521(8) Uani 1 1 d . . . . .
H46 H 0.244726 0.463020 0.192061 0.063 Uiso 1 1 calc R U . . .
C47 C 0.2884(2) 0.45120(17) 0.24578(10) 0.0462(7) Uani 1 1 d . . . . .
H47 H 0.238711 0.474226 0.255355 0.055 Uiso 1 1 calc R U . . .
C48 C 0.35873(19) 0.42404(14) 0.26969(9) 0.0375(6) Uani 1 1 d . . . . .
H48 H 0.356532 0.429175 0.295485 0.045 Uiso 1 1 calc R U . . .
C49A C 0.6299(3) 0.4108(2) 0.27858(15) 0.0367(13) Uani 0.629(6) 1 d DG U P A 1
C54A C 0.6931(3) 0.3804(2) 0.25748(14) 0.0418(12) Uani 0.629(6) 1 d G U P A 1
H54A H 0.686559 0.331226 0.248927 0.050 Uiso 0.629(6) 1 calc R U P A 1
C53A C 0.7659(3) 0.4219(3) 0.24890(12) 0.0514(13) Uani 0.629(6) 1 d G U P A 1
H53A H 0.809137 0.401091 0.234482 0.062 Uiso 0.629(6) 1 calc R U P A 1
C52A C 0.7755(2) 0.4938(3) 0.26142(14) 0.0543(15) Uani 0.629(6) 1 d G U P A 1
H52A H 0.825286 0.522132 0.255551 0.065 Uiso 0.629(6) 1 calc R U P A 1
C51A C 0.7123(3) 0.52417(19) 0.28251(14) 0.0522(14) Uani 0.629(6) 1 d G U P A 1
H51A H 0.718856 0.573308 0.291066 0.063 Uiso 0.629(6) 1 calc R U P A 1
C50A C 0.6395(3) 0.4827(2) 0.29109(13) 0.0423(12) Uani 0.629(6) 1 d G U P A 1
H50A H 0.596277 0.503444 0.305511 0.051 Uiso 0.629(6) 1 calc R U P A 1
C49B C 0.6239(6) 0.4202(4) 0.2845(3) 0.0384(19) Uani 0.371(6) 1 d DG U P A 2
C54B C 0.6885(6) 0.4075(4) 0.2602(2) 0.0452(18) Uani 0.371(6) 1 d G U P A 2
H54B H 0.688078 0.363004 0.246631 0.054 Uiso 0.371(6) 1 calc R U P A 2
C53B C 0.7538(5) 0.4600(5) 0.2558(2) 0.0525(19) Uani 0.371(6) 1 d G U P A 2
H53B H 0.797930 0.451311 0.239242 0.063 Uiso 0.371(6) 1 calc R U P A 2
C52B C 0.7544(5) 0.5251(4) 0.2757(3) 0.057(2) Uani 0.371(6) 1 d G U P A 2
H52B H 0.799027 0.560988 0.272685 0.069 Uiso 0.371(6) 1 calc R U P A 2
C51B C 0.6898(6) 0.5378(4) 0.2999(3) 0.059(2) Uani 0.371(6) 1 d G U P A 2
H51B H 0.690272 0.582359 0.313518 0.071 Uiso 0.371(6) 1 calc R U P A 2
C50B C 0.6246(5) 0.4854(5) 0.3043(3) 0.050(2) Uani 0.371(6) 1 d G U P A 2
H50B H 0.580419 0.494053 0.320908 0.060 Uiso 0.371(6) 1 calc R U P A 2
C55 C 0.2771(2) 0.59232(16) 0.35611(8) 0.0390(6) Uani 1 1 d . . . . .
C56 C 0.3397(2) 0.6035(2) 0.33095(10) 0.0506(8) Uani 1 1 d . . . . .
H56 H 0.371895 0.562723 0.322699 0.061 Uiso 1 1 calc R U . . .
C57 C 0.3565(3) 0.6733(2) 0.31752(11) 0.0621(10) Uani 1 1 d . . . . .
H57 H 0.399875 0.679562 0.300344 0.075 Uiso 1 1 calc R U . . .
C58 C 0.3107(3) 0.7330(2) 0.32899(11) 0.0667(11) Uani 1 1 d . . . . .
H58 H 0.323119 0.780728 0.320210 0.080 Uiso 1 1 calc R U . . .
C59 C 0.2459(3) 0.72337(19) 0.35354(11) 0.0605(9) Uani 1 1 d . . . . .
H59 H 0.212686 0.764171 0.361101 0.073 Uiso 1 1 calc R U . . .
C60 C 0.2305(3) 0.65437(17) 0.36673(10) 0.0482(8) Uani 1 1 d . . . . .
H60 H 0.186682 0.648424 0.383704 0.058 Uiso 1 1 calc R U . . .
C61 C 0.20474(18) 0.51156(15) 0.41939(8) 0.0362(6) Uani 1 1 d . . . . .
C62 C 0.2520(2) 0.55541(17) 0.44569(9) 0.0455(7) Uani 1 1 d . . . . .
H62 H 0.303713 0.580442 0.439187 0.055 Uiso 1 1 calc R U . . .
C63 C 0.2262(3) 0.56351(19) 0.48070(10) 0.0523(8) Uani 1 1 d . . . . .
H63 H 0.259669 0.593976 0.497867 0.063 Uiso 1 1 calc R U . . .
C64 C 0.1516(3) 0.5274(2) 0.49093(10) 0.0564(9) Uani 1 1 d . . . . .
H64 H 0.134092 0.532317 0.515190 0.068 Uiso 1 1 calc R U . . .
C65 C 0.1025(2) 0.4840(2) 0.46543(10) 0.0575(9) Uani 1 1 d . . . . .
H65 H 0.051105 0.458962 0.472236 0.069 Uiso 1 1 calc R U . . .
C66 C 0.1283(2) 0.47691(19) 0.43010(9) 0.0464(7) Uani 1 1 d . . . . .
H66 H 0.093277 0.447904 0.412753 0.056 Uiso 1 1 calc R U . . .
C67 C 0.15023(19) 0.46471(16) 0.34095(8) 0.0374(6) Uani 1 1 d . . . . .
C68 C 0.0740(2) 0.50709(18) 0.33444(10) 0.0470(7) Uani 1 1 d . . . . .
H68 H 0.070738 0.553322 0.346312 0.056 Uiso 1 1 calc R U . . .
C69 C 0.0029(2) 0.4836(2) 0.31114(11) 0.0557(8) Uani 1 1 d . . . . .
H69 H -0.048547 0.513655 0.307124 0.067 Uiso 1 1 calc R U . . .
C70 C 0.0064(2) 0.4167(2) 0.29366(11) 0.0585(9) Uani 1 1 d . . . . .
H70 H -0.042434 0.400478 0.277532 0.070 Uiso 1 1 calc R U . . .
C71 C 0.0811(2) 0.3736(2) 0.29976(12) 0.0608(10) Uani 1 1 d . . . . .
H71 H 0.083567 0.327164 0.288041 0.073 Uiso 1 1 calc R U . . .
C72 C 0.1526(2) 0.39756(19) 0.32284(10) 0.0501(8) Uani 1 1 d . . . . .
H72 H 0.204237 0.367668 0.326413 0.060 Uiso 1 1 calc R U . . .
C73A C 0.3662(13) 0.2491(4) 0.4576(5) 0.0559(15) Uani 0.762(9) 1 d D U P B 1
H73A H 0.424274 0.223423 0.460456 0.067 Uiso 0.762(9) 1 calc R U P B 1
H73B H 0.325918 0.221856 0.439602 0.067 Uiso 0.762(9) 1 calc R U P B 1
C73B C 0.367(4) 0.2474(11) 0.4545(16) 0.059(3) Uani 0.238(9) 1 d D U P B 2
H73C H 0.423858 0.227699 0.466029 0.071 Uiso 0.238(9) 1 calc R U P B 2
H73D H 0.350463 0.218982 0.431861 0.071 Uiso 0.238(9) 1 calc R U P B 2
C74A C 0.3264(5) 0.2547(4) 0.49406(19) 0.0732(15) Uani 0.762(9) 1 d D U P B 1
H74A H 0.373247 0.252249 0.514728 0.088 Uiso 0.762(9) 1 calc R U P B 1
H74B H 0.282748 0.214945 0.496857 0.088 Uiso 0.762(9) 1 calc R U P B 1
C74B C 0.2934(17) 0.2398(10) 0.4814(6) 0.069(3) Uani 0.238(9) 1 d D U P B 2
H74C H 0.233392 0.235711 0.468272 0.083 Uiso 0.238(9) 1 calc R U P B 2
H74D H 0.304102 0.197443 0.498183 0.083 Uiso 0.238(9) 1 calc R U P B 2
C75A C 0.2816(5) 0.3290(4) 0.4924(2) 0.0733(16) Uani 0.762(9) 1 d D U P B 1
H75A H 0.274611 0.348379 0.517347 0.088 Uiso 0.762(9) 1 calc R U P B 1
H75B H 0.222524 0.326799 0.478394 0.088 Uiso 0.762(9) 1 calc R U P B 1
C75B C 0.3061(19) 0.3113(12) 0.5010(5) 0.069(3) Uani 0.238(9) 1 d D U P B 2
H75C H 0.358985 0.310262 0.519050 0.082 Uiso 0.238(9) 1 calc R U P B 2
H75D H 0.252992 0.324872 0.513745 0.082 Uiso 0.238(9) 1 calc R U P B 2
C76A C 0.3468(5) 0.3748(4) 0.47260(19) 0.0619(16) Uani 0.762(9) 1 d D U P B 1
H76A H 0.316998 0.418032 0.460616 0.074 Uiso 0.762(9) 1 calc R U P B 1
H76B H 0.396910 0.391781 0.489789 0.074 Uiso 0.762(9) 1 calc R U P B 1
C76B C 0.3197(19) 0.3638(12) 0.4688(7) 0.066(3) Uani 0.238(9) 1 d D U P B 2
H76C H 0.262028 0.375556 0.455046 0.079 Uiso 0.238(9) 1 calc R U P B 2
H76D H 0.348015 0.410165 0.477883 0.079 Uiso 0.238(9) 1 calc R U P B 2
C77A C 0.5846(6) 0.4600(7) 0.4456(3) 0.0590(17) Uani 0.762(9) 1 d D U P B 1
H77A H 0.609499 0.410310 0.450451 0.071 Uiso 0.762(9) 1 calc R U P B 1
H77B H 0.558741 0.477723 0.467960 0.071 Uiso 0.762(9) 1 calc R U P B 1
C77B C 0.596(2) 0.461(2) 0.4417(10) 0.062(3) Uani 0.238(9) 1 d D U P B 2
H77C H 0.627984 0.413507 0.443161 0.074 Uiso 0.238(9) 1 calc R U P B 2
H77D H 0.579601 0.474703 0.466491 0.074 Uiso 0.238(9) 1 calc R U P B 2
C78A C 0.6562(5) 0.5114(5) 0.4352(2) 0.0683(17) Uani 0.762(9) 1 d D U P B 1
H78A H 0.706508 0.483918 0.426093 0.082 Uiso 0.762(9) 1 calc R U P B 1
H78B H 0.678828 0.541634 0.456573 0.082 Uiso 0.762(9) 1 calc R U P B 1
C78B C 0.6524(14) 0.5213(15) 0.4255(9) 0.070(3) Uani 0.238(9) 1 d D U P B 2
H78C H 0.698280 0.540940 0.443954 0.084 Uiso 0.238(9) 1 calc R U P B 2
H78D H 0.681054 0.503846 0.403709 0.084 Uiso 0.238(9) 1 calc R U P B 2
C79A C 0.6102(6) 0.5598(4) 0.4047(2) 0.0863(18) Uani 0.762(9) 1 d D U P B 1
H79A H 0.607764 0.611504 0.412994 0.104 Uiso 0.762(9) 1 calc R U P B 1
H79B H 0.643056 0.557820 0.382403 0.104 Uiso 0.762(9) 1 calc R U P B 1
C79B C 0.5794(14) 0.5768(10) 0.4155(7) 0.074(3) Uani 0.238(9) 1 d D U P B 2
H79C H 0.581461 0.593845 0.389793 0.089 Uiso 0.238(9) 1 calc R U P B 2
H79D H 0.584776 0.619859 0.432068 0.089 Uiso 0.238(9) 1 calc R U P B 2
C80A C 0.5190(4) 0.5300(3) 0.3970(2) 0.0716(16) Uani 0.762(9) 1 d D U P B 1
H80A H 0.474713 0.563293 0.406676 0.086 Uiso 0.762(9) 1 calc R U P B 1
H80B H 0.504647 0.524312 0.370165 0.086 Uiso 0.762(9) 1 calc R U P B 1
C80B C 0.4929(12) 0.5341(8) 0.4201(8) 0.078(3) Uani 0.238(9) 1 d D U P B 2
H80C H 0.472293 0.542337 0.444849 0.093 Uiso 0.238(9) 1 calc R U P B 2
H80D H 0.445132 0.548896 0.401329 0.093 Uiso 0.238(9) 1 calc R U P B 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
Nd1 K1 3.6925(6) . ?
Nd1 O1 2.2675(18) . ?
Nd1 O2 2.3300(19) . ?
Nd1 O3 2.231(2) . ?
Nd1 O4 2.2514(19) . ?
Nd1 O5 2.573(2) . ?
Nd1 O6 2.574(2) . ?
K1 O1 2.813(2) . ?
K1 O2 2.769(2) . ?
K1 C1 3.073(3) . ?
K1 C2 3.295(3) . ?
K1 C6 3.318(3) . ?
K1 C19 3.178(3) . ?
K1 C20 3.268(4) . ?
K1 C37 3.198(3) . ?
K1 C38 3.135(3) . ?
K1 C39 3.237(4) . ?
K1 C40 3.362(3) . ?
K1 C42 3.342(3) . ?
Si1 O1 1.605(2) . ?
Si1 C1 1.891(3) . ?
Si1 C7 1.870(3) . ?
Si1 C13A 1.928(4) . ?
Si1 C13B 1.871(7) . ?
Si2 O2 1.599(2) . ?
Si2 C19 1.888(3) . ?
Si2 C25 1.884(3) . ?
Si2 C31A 1.922(4) . ?
Si2 C31B 1.898(8) . ?
Si3 O3 1.593(2) . ?
Si3 C37 1.888(3) . ?
Si3 C43 1.881(3) . ?
Si3 C49A 1.918(3) . ?
Si3 C49B 1.895(5) . ?
Si4 O4 1.596(2) . ?
Si4 C55 1.897(3) . ?
Si4 C61 1.890(3) . ?
Si4 C67 1.882(3) . ?
O5 C73A 1.455(7) . ?
O5 C73B 1.451(19) . ?
O5 C76A 1.456(6) . ?
O5 C76B 1.460(17) . ?
O6 C77A 1.427(7) . ?
O6 C77B 1.456(19) . ?
O6 C80A 1.474(5) . ?
O6 C80B 1.452(15) . ?
C1 C2 1.398(5) . ?
C1 C6 1.402(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 C12 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C13A C18A 1.3900 . ?
C13A C14A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C13B C18B 1.3900 . ?
C13B C14B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C16B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C15B 1.3900 . ?
C15B H15B 0.9500 . ?
C15B C14B 1.3900 . ?
C14B H14B 0.9500 . ?
C19 C20 1.399(5) . ?
C19 C24 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 C30 1.395(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(5) . ?
C30 H30 0.9500 . ?
C31A C36A 1.3900 . ?
C31A C32A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C31B C36B 1.3900 . ?
C31B C32B 1.3900 . ?
C36B H36B 0.9500 . ?
C36B C35B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.3900 . ?
C33B H33B 0.9500 . ?
C33B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C37 C38 1.413(4) . ?
C37 C42 1.399(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(4) . ?
C43 C48 1.391(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.406(4) . ?
C48 H48 0.9500 . ?
C49A C54A 1.3900 . ?
C49A C50A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C49B C54B 1.3900 . ?
C49B C50B 1.3900 . ?
C54B H54B 0.9500 . ?
C54B C53B 1.3900 . ?
C53B H53B 0.9500 . ?
C53B C52B 1.3900 . ?
C52B H52B 0.9500 . ?
C52B C51B 1.3900 . ?
C51B H51B 0.9500 . ?
C51B C50B 1.3900 . ?
C50B H50B 0.9500 . ?
C55 C56 1.387(5) . ?
C55 C60 1.402(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.373(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.372(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.397(4) . ?
C61 C66 1.398(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.380(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(4) . ?
C67 C72 1.392(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.379(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(5) . ?
C72 H72 0.9500 . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A C74A 1.510(10) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C73B C74B 1.549(19) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74A C75A 1.510(9) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C75B 1.491(17) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C76A 1.520(9) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C75B C76B 1.545(18) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77A C78A 1.500(9) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C77B C78B 1.535(18) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C78A C79A 1.539(9) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C78B C79B 1.518(18) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C79A C80A 1.483(8) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C79B C80B 1.540(17) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?

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 Nd1 K1 49.56(5) . . ?
O1 Nd1 O2 89.48(7) . . ?
O1 Nd1 O5 86.08(8) . . ?
O1 Nd1 O6 170.15(8) . . ?
O2 Nd1 K1 48.54(5) . . ?
O2 Nd1 O5 80.71(7) . . ?
O2 Nd1 O6 85.91(7) . . ?
O3 Nd1 K1 70.10(5) . . ?
O3 Nd1 O1 94.44(8) . . ?
O3 Nd1 O2 89.49(7) . . ?
O3 Nd1 O4 100.06(8) . . ?
O3 Nd1 O5 170.19(8) . . ?
O3 Nd1 O6 94.22(8) . . ?
O4 Nd1 K1 146.79(5) . . ?
O4 Nd1 O1 102.11(7) . . ?
O4 Nd1 O2 164.26(7) . . ?
O4 Nd1 O5 89.39(8) . . ?
O4 Nd1 O6 80.96(7) . . ?
O5 Nd1 K1 103.28(5) . . ?
O5 Nd1 O6 84.59(8) . . ?
O6 Nd1 K1 130.14(6) . . ?
O1 K1 C1 57.46(7) . . ?
O1 K1 C2 69.28(7) . . ?
O1 K1 C6 75.24(7) . . ?
O1 K1 C19 124.20(7) . . ?
O1 K1 C20 120.46(8) . . ?
O1 K1 C37 94.58(7) . . ?
O1 K1 C38 118.91(7) . . ?
O1 K1 C39 137.87(8) . . ?
O1 K1 C40 127.51(8) . . ?
O1 K1 C42 89.15(7) . . ?
O2 K1 O1 70.86(6) . . ?
O2 K1 C1 113.96(7) . . ?
O2 K1 C2 102.56(7) . . ?
O2 K1 C6 138.84(7) . . ?
O2 K1 C19 57.30(7) . . ?
O2 K1 C20 69.99(7) . . ?
O2 K1 C37 102.29(7) . . ?
O2 K1 C38 101.24(7) . . ?
O2 K1 C39 119.99(8) . . ?
O2 K1 C40 143.60(8) . . ?
O2 K1 C42 122.86(7) . . ?
C1 K1 C2 25.06(9) . . ?
C1 K1 C6 24.97(8) . . ?
C1 K1 C19 126.67(9) . . ?
C1 K1 C20 102.56(9) . . ?
C1 K1 C37 118.87(8) . . ?
C1 K1 C38 137.65(8) . . ?
C1 K1 C39 125.73(9) . . ?
C1 K1 C40 101.63(9) . . ?
C1 K1 C42 95.92(8) . . ?
C2 K1 C6 42.31(8) . . ?
C2 K1 C40 113.24(8) . . ?
C2 K1 C42 119.74(8) . . ?
C6 K1 C40 76.70(8) . . ?
C6 K1 C42 78.47(8) . . ?
C19 K1 C2 101.62(9) . . ?
C19 K1 C6 134.57(8) . . ?
C19 K1 C20 25.02(8) . . ?
C19 K1 C37 114.15(8) . . ?
C19 K1 C39 88.94(9) . . ?
C19 K1 C40 107.09(9) . . ?
C19 K1 C42 134.83(8) . . ?
C20 K1 C2 77.65(9) . . ?
C20 K1 C6 110.10(9) . . ?
C20 K1 C40 110.55(9) . . ?
C20 K1 C42 150.23(9) . . ?
C37 K1 C2 143.59(8) . . ?
C37 K1 C6 103.03(8) . . ?
C37 K1 C20 136.36(8) . . ?
C37 K1 C39 44.59(7) . . ?
C37 K1 C40 50.78(7) . . ?
C37 K1 C42 24.57(7) . . ?
C38 K1 C2 156.20(8) . . ?
C38 K1 C6 115.42(8) . . ?
C38 K1 C19 91.63(8) . . ?
C38 K1 C20 111.37(9) . . ?
C38 K1 C37 25.76(7) . . ?
C38 K1 C39 25.13(8) . . ?
C38 K1 C40 43.27(8) . . ?
C38 K1 C42 43.30(7) . . ?
C39 K1 C2 134.24(8) . . ?
C39 K1 C6 100.77(9) . . ?
C39 K1 C20 100.55(9) . . ?
C39 K1 C40 24.13(9) . . ?
C39 K1 C42 49.74(8) . . ?
C42 K1 C40 41.98(7) . . ?
O1 Si1 K1 50.61(7) . . ?
O1 Si1 C1 108.29(12) . . ?
O1 Si1 C7 111.32(12) . . ?
O1 Si1 C13A 111.0(3) . . ?
O1 Si1 C13B 115.7(5) . . ?
C1 Si1 K1 60.05(9) . . ?
C1 Si1 C13A 106.2(3) . . ?
C7 Si1 K1 110.34(9) . . ?
C7 Si1 C1 106.86(13) . . ?
C7 Si1 C13A 112.9(3) . . ?
C7 Si1 C13B 103.8(5) . . ?
C13A Si1 K1 136.8(3) . . ?
C13B Si1 K1 145.9(5) . . ?
C13B Si1 C1 110.6(5) . . ?
O2 Si2 K1 48.81(7) . . ?
O2 Si2 C19 110.76(12) . . ?
O2 Si2 C25 112.73(12) . . ?
O2 Si2 C31A 111.3(3) . . ?
O2 Si2 C31B 114.2(6) . . ?
C19 Si2 K1 63.15(9) . . ?
C19 Si2 C31A 107.0(4) . . ?
C19 Si2 C31B 103.0(6) . . ?
C25 Si2 K1 115.86(9) . . ?
C25 Si2 C19 105.86(14) . . ?
C25 Si2 C31A 108.9(4) . . ?
C25 Si2 C31B 109.4(7) . . ?
C31A Si2 K1 135.2(4) . . ?
C31B Si2 K1 134.6(7) . . ?
O3 Si3 C37 110.49(12) . . ?
O3 Si3 C43 110.12(12) . . ?
O3 Si3 C49A 114.53(18) . . ?
O3 Si3 C49B 106.7(3) . . ?
C37 Si3 C49A 105.61(17) . . ?
C37 Si3 C49B 113.2(3) . . ?
C43 Si3 C37 108.58(12) . . ?
C43 Si3 C49A 107.3(2) . . ?
C43 Si3 C49B 107.7(3) . . ?
O4 Si4 C55 113.16(13) . . ?
O4 Si4 C61 112.23(12) . . ?
O4 Si4 C67 111.42(12) . . ?
C61 Si4 C55 105.78(13) . . ?
C67 Si4 C55 106.65(13) . . ?
C67 Si4 C61 107.18(13) . . ?
Nd1 O1 K1 92.60(7) . . ?
Si1 O1 Nd1 163.69(12) . . ?
Si1 O1 K1 103.24(9) . . ?
Nd1 O2 K1 92.38(6) . . ?
Si2 O2 Nd1 157.95(12) . . ?
Si2 O2 K1 105.44(9) . . ?
Si3 O3 Nd1 162.84(13) . . ?
Si4 O4 Nd1 171.44(14) . . ?
C73A O5 Nd1 121.0(5) . . ?
C73A O5 C76A 109.5(5) . . ?
C73B O5 Nd1 116.4(15) . . ?
C73B O5 C76B 105.0(14) . . ?
C76A O5 Nd1 129.3(3) . . ?
C76B O5 Nd1 132.9(9) . . ?
C77A O6 Nd1 132.9(5) . . ?
C77A O6 C80A 107.2(5) . . ?
C77B O6 Nd1 133.7(16) . . ?
C80A O6 Nd1 118.2(3) . . ?
C80B O6 Nd1 130.1(8) . . ?
C80B O6 C77B 95(2) . . ?
Si1 C1 K1 87.72(10) . . ?
C2 C1 K1 86.4(2) . . ?
C2 C1 Si1 121.8(2) . . ?
C2 C1 C6 116.9(3) . . ?
C6 C1 K1 87.35(19) . . ?
C6 C1 Si1 120.6(2) . . ?
K1 C2 H2 103.5 . . ?
C1 C2 K1 68.55(18) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 K1 98.0(3) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
K1 C6 H6 105.9 . . ?
C1 C6 K1 67.67(17) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 K1 96.4(2) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C8 C7 Si1 122.7(2) . . ?
C12 C7 Si1 120.0(2) . . ?
C12 C7 C8 117.3(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.0 . . ?
C11 C12 C7 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C18A C13A Si1 119.5(4) . . ?
C18A C13A C14A 120.0 . . ?
C14A C13A Si1 120.5(4) . . ?
C13A C18A H18A 120.0 . . ?
C13A C18A C17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C18B C13B Si1 118.1(7) . . ?
C18B C13B C14B 120.0 . . ?
C14B C13B Si1 121.9(7) . . ?
C13B C18B H18B 120.0 . . ?
C13B C18B C17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
Si2 C19 K1 84.84(10) . . ?
C20 C19 K1 81.09(19) . . ?
C20 C19 Si2 120.1(3) . . ?
C24 C19 K1 102.3(2) . . ?
C24 C19 Si2 123.5(2) . . ?
C24 C19 C20 116.4(3) . . ?
K1 C20 H20 88.9 . . ?
C19 C20 K1 73.89(18) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 K1 107.3(2) . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.9(4) . . ?
C19 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 Si2 119.7(2) . . ?
C30 C25 Si2 123.0(2) . . ?
C30 C25 C26 117.1(3) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.8(3) . . ?
C29 C30 H30 119.1 . . ?
C36A C31A Si2 117.6(5) . . ?
C36A C31A C32A 120.0 . . ?
C32A C31A Si2 122.4(5) . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C36B C31B Si2 123.5(9) . . ?
C36B C31B C32B 120.0 . . ?
C32B C31B Si2 116.5(9) . . ?
C31B C36B H36B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
Si3 C37 K1 104.11(11) . . ?
C38 C37 K1 74.64(17) . . ?
C38 C37 Si3 121.7(2) . . ?
C42 C37 K1 83.50(17) . . ?
C42 C37 Si3 120.7(2) . . ?
C42 C37 C38 117.0(3) . . ?
K1 C38 H38 109.5 . . ?
C37 C38 K1 79.60(17) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 K1 81.6(2) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
K1 C39 H39 114.2 . . ?
C38 C39 K1 73.32(19) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 K1 83.0(2) . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
K1 C40 H40 117.4 . . ?
C39 C40 K1 72.89(19) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 K1 80.48(19) . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
K1 C41 H41 119.9 . . ?
C40 C41 K1 76.00(19) . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(3) . . ?
C42 C41 K1 75.12(18) . . ?
C42 C41 H41 120.1 . . ?
K1 C42 H42 118.5 . . ?
C37 C42 K1 71.93(16) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 K1 81.14(19) . . ?
C41 C42 C37 121.7(3) . . ?
C41 C42 H42 119.1 . . ?
C44 C43 Si3 122.8(2) . . ?
C48 C43 Si3 119.1(2) . . ?
C48 C43 C44 118.0(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(3) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(3) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 120.8(3) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C54A C49A Si3 121.4(2) . . ?
C54A C49A C50A 120.0 . . ?
C50A C49A Si3 118.6(2) . . ?
C49A C54A H54A 120.0 . . ?
C49A C54A C53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C54B C49B Si3 123.5(5) . . ?
C54B C49B C50B 120.0 . . ?
C50B C49B Si3 116.2(5) . . ?
C49B C54B H54B 120.0 . . ?
C53B C54B C49B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C53B C52B C51B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B C52B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C51B C50B C49B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C56 C55 Si4 122.6(2) . . ?
C56 C55 C60 116.7(3) . . ?
C60 C55 Si4 120.5(2) . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.5(3) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.7(4) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.4(4) . . ?
C60 C59 H59 120.3 . . ?
C55 C60 H60 118.8 . . ?
C59 C60 C55 122.5(4) . . ?
C59 C60 H60 118.8 . . ?
C62 C61 Si4 120.5(2) . . ?
C62 C61 C66 116.8(3) . . ?
C66 C61 Si4 122.7(2) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 C61 122.1(3) . . ?
C63 C62 H62 118.9 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.1(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.4(3) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 119.3 . . ?
C65 C66 C61 121.4(3) . . ?
C65 C66 H66 119.3 . . ?
C68 C67 Si4 121.2(2) . . ?
C68 C67 C72 117.4(3) . . ?
C72 C67 Si4 121.4(2) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.5(3) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(3) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.3(3) . . ?
C72 C71 H71 119.8 . . ?
C67 C72 H72 119.4 . . ?
C71 C72 C67 121.1(3) . . ?
C71 C72 H72 119.4 . . ?
O5 C73A H73A 110.6 . . ?
O5 C73A H73B 110.6 . . ?
O5 C73A C74A 105.7(6) . . ?
H73A C73A H73B 108.7 . . ?
C74A C73A H73A 110.6 . . ?
C74A C73A H73B 110.6 . . ?
O5 C73B H73C 109.8 . . ?
O5 C73B H73D 109.8 . . ?
O5 C73B C74B 109.3(17) . . ?
H73C C73B H73D 108.3 . . ?
C74B C73B H73C 109.8 . . ?
C74B C73B H73D 109.8 . . ?
C73A C74A H74A 111.0 . . ?
C73A C74A H74B 111.0 . . ?
C73A C74A C75A 103.6(6) . . ?
H74A C74A H74B 109.0 . . ?
C75A C74A H74A 111.0 . . ?
C75A C74A H74B 111.0 . . ?
C73B C74B H74C 112.0 . . ?
C73B C74B H74D 112.0 . . ?
H74C C74B H74D 109.6 . . ?
C75B C74B C73B 99.0(19) . . ?
C75B C74B H74C 112.0 . . ?
C75B C74B H74D 112.0 . . ?
C74A C75A H75A 111.4 . . ?
C74A C75A H75B 111.4 . . ?
C74A C75A C76A 101.8(6) . . ?
H75A C75A H75B 109.3 . . ?
C76A C75A H75A 111.4 . . ?
C76A C75A H75B 111.4 . . ?
C74B C75B H75C 111.5 . . ?
C74B C75B H75D 111.5 . . ?
C74B C75B C76B 101.2(15) . . ?
H75C C75B H75D 109.4 . . ?
C76B C75B H75C 111.5 . . ?
C76B C75B H75D 111.5 . . ?
O5 C76A C75A 103.6(5) . . ?
O5 C76A H76A 111.0 . . ?
O5 C76A H76B 111.0 . . ?
C75A C76A H76A 111.0 . . ?
C75A C76A H76B 111.0 . . ?
H76A C76A H76B 109.0 . . ?
O5 C76B C75B 105.4(15) . . ?
O5 C76B H76C 110.7 . . ?
O5 C76B H76D 110.7 . . ?
C75B C76B H76C 110.7 . . ?
C75B C76B H76D 110.7 . . ?
H76C C76B H76D 108.8 . . ?
O6 C77A H77A 110.3 . . ?
O6 C77A H77B 110.3 . . ?
O6 C77A C78A 107.3(6) . . ?
H77A C77A H77B 108.5 . . ?
C78A C77A H77A 110.3 . . ?
C78A C77A H77B 110.3 . . ?
O6 C77B H77C 111.3 . . ?
O6 C77B H77D 111.3 . . ?
O6 C77B C78B 102.5(17) . . ?
H77C C77B H77D 109.2 . . ?
C78B C77B H77C 111.3 . . ?
C78B C77B H77D 111.3 . . ?
C77A C78A H78A 110.9 . . ?
C77A C78A H78B 110.9 . . ?
C77A C78A C79A 104.4(6) . . ?
H78A C78A H78B 108.9 . . ?
C79A C78A H78A 110.9 . . ?
C79A C78A H78B 110.9 . . ?
C77B C78B H78C 112.0 . . ?
C77B C78B H78D 112.0 . . ?
H78C C78B H78D 109.7 . . ?
C79B C78B C77B 98.9(18) . . ?
C79B C78B H78C 112.0 . . ?
C79B C78B H78D 112.0 . . ?
C78A C79A H79A 110.4 . . ?
C78A C79A H79B 110.4 . . ?
H79A C79A H79B 108.6 . . ?
C80A C79A C78A 106.4(5) . . ?
C80A C79A H79A 110.4 . . ?
C80A C79A H79B 110.4 . . ?
C78B C79B H79C 111.0 . . ?
C78B C79B H79D 111.0 . . ?
C78B C79B C80B 103.9(13) . . ?
H79C C79B H79D 109.0 . . ?
C80B C79B H79C 111.0 . . ?
C80B C79B H79D 111.0 . . ?
O6 C80A C79A 106.4(5) . . ?
O6 C80A H80A 110.4 . . ?
O6 C80A H80B 110.4 . . ?
C79A C80A H80A 110.4 . . ?
C79A C80A H80B 110.4 . . ?
H80A C80A H80B 108.6 . . ?
O6 C80B C79B 103.7(12) . . ?
O6 C80B H80C 111.0 . . ?
O6 C80B H80D 111.0 . . ?
C79B C80B H80C 111.0 . . ?
C79B C80B H80D 111.0 . . ?
H80C C80B H80D 109.0 . . ?

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
Nd1 O5 C73A C74A -175.1(7) . . . . ?
Nd1 O5 C73B C74B -151(3) . . . . ?
Nd1 O5 C76A C75A 150.8(4) . . . . ?
Nd1 O5 C76B C75B 173.2(12) . . . . ?
Nd1 O6 C77A C78A 134.6(6) . . . . ?
Nd1 O6 C77B C78B 132.4(17) . . . . ?
Nd1 O6 C80A C79A -140.7(5) . . . . ?
Nd1 O6 C80B C79B -140.3(11) . . . . ?
K1 Si1 O1 Nd1 -165.9(5) . . . . ?
K1 Si1 C1 C2 84.3(3) . . . . ?
K1 Si1 C1 C6 -85.6(2) . . . . ?
K1 Si1 C7 C8 134.5(2) . . . . ?
K1 Si1 C7 C12 -43.9(2) . . . . ?
K1 Si1 C13B C18B 87.9(8) . . . . ?
K1 Si1 C13B C14B -93.6(10) . . . . ?
K1 Si2 O2 Nd1 -142.8(4) . . . . ?
K1 Si2 C19 C20 -76.6(2) . . . . ?
K1 Si2 C19 C24 101.3(3) . . . . ?
K1 Si2 C25 C26 25.3(3) . . . . ?
K1 Si2 C25 C30 -150.6(2) . . . . ?
K1 Si2 C31B C36B -76.6(11) . . . . ?
K1 Si2 C31B C32B 104.3(8) . . . . ?
K1 C1 C2 C3 -86.0(4) . . . . ?
K1 C1 C6 C5 83.7(3) . . . . ?
K1 C2 C3 C4 -67.2(4) . . . . ?
K1 C19 C20 C21 100.6(3) . . . . ?
K1 C19 C24 C23 -86.6(4) . . . . ?
K1 C20 C21 C22 80.7(4) . . . . ?
K1 C37 C38 C39 73.4(3) . . . . ?
K1 C37 C42 C41 -66.9(3) . . . . ?
K1 C38 C39 C40 71.2(3) . . . . ?
K1 C39 C40 C41 67.8(3) . . . . ?
K1 C40 C41 C42 63.4(3) . . . . ?
K1 C41 C42 C37 62.3(3) . . . . ?
Si1 C1 C2 K1 -85.1(2) . . . . ?
Si1 C1 C2 C3 -171.1(3) . . . . ?
Si1 C1 C6 K1 85.78(19) . . . . ?
Si1 C1 C6 C5 169.4(3) . . . . ?
Si1 C7 C8 C9 -177.9(2) . . . . ?
Si1 C7 C12 C11 177.1(2) . . . . ?
Si1 C13A C18A C17A 179.4(5) . . . . ?
Si1 C13A C14A C15A -179.4(5) . . . . ?
Si1 C13B C18B C17B 178.5(10) . . . . ?
Si1 C13B C14B C15B -178.4(11) . . . . ?
Si2 C19 C20 K1 78.70(19) . . . . ?
Si2 C19 C20 C21 179.3(3) . . . . ?
Si2 C19 C24 C23 -178.6(3) . . . . ?
Si2 C25 C26 C27 -174.0(3) . . . . ?
Si2 C25 C30 C29 175.5(3) . . . . ?
Si2 C31A C36A C35A 179.1(8) . . . . ?
Si2 C31A C32A C33A -179.1(9) . . . . ?
Si2 C31B C36B C35B -179.2(15) . . . . ?
Si2 C31B C32B C33B 179.2(14) . . . . ?
Si3 C37 C38 K1 97.33(19) . . . . ?
Si3 C37 C38 C39 170.7(2) . . . . ?
Si3 C37 C42 K1 -102.57(19) . . . . ?
Si3 C37 C42 C41 -169.5(2) . . . . ?
Si3 C43 C44 C45 -177.9(2) . . . . ?
Si3 C43 C48 C47 178.1(2) . . . . ?
Si3 C49A C54A C53A 177.0(4) . . . . ?
Si3 C49A C50A C51A -177.1(4) . . . . ?
Si3 C49B C54B C53B 173.7(8) . . . . ?
Si3 C49B C50B C51B -174.2(7) . . . . ?
Si4 C55 C56 C57 175.9(3) . . . . ?
Si4 C55 C60 C59 -175.6(3) . . . . ?
Si4 C61 C62 C63 -176.1(3) . . . . ?
Si4 C61 C66 C65 175.2(3) . . . . ?
Si4 C67 C68 C69 179.7(3) . . . . ?
Si4 C67 C72 C71 179.7(3) . . . . ?
O1 Si1 C1 K1 -15.86(12) . . . . ?
O1 Si1 C1 C2 68.5(3) . . . . ?
O1 Si1 C1 C6 -101.4(3) . . . . ?
O1 Si1 C7 C8 -171.1(2) . . . . ?
O1 Si1 C7 C12 10.5(3) . . . . ?
O1 Si1 C13B C18B 31.0(7) . . . . ?
O1 Si1 C13B C14B -150.5(6) . . . . ?
O2 Si2 C19 K1 11.13(12) . . . . ?
O2 Si2 C19 C20 -65.5(3) . . . . ?
O2 Si2 C19 C24 112.5(3) . . . . ?
O2 Si2 C25 C26 -28.5(3) . . . . ?
O2 Si2 C25 C30 155.5(2) . . . . ?
O2 Si2 C31B C36B -21.3(12) . . . . ?
O2 Si2 C31B C32B 159.5(6) . . . . ?
O3 Si3 C37 K1 2.81(14) . . . . ?
O3 Si3 C37 C38 -77.6(3) . . . . ?
O3 Si3 C37 C42 93.6(2) . . . . ?
O3 Si3 C43 C44 -174.3(2) . . . . ?
O3 Si3 C43 C48 7.8(2) . . . . ?
O3 Si3 C49B C54B 151.3(4) . . . . ?
O3 Si3 C49B C50B -34.7(5) . . . . ?
O4 Si4 C55 C56 31.4(3) . . . . ?
O4 Si4 C55 C60 -154.1(3) . . . . ?
O4 Si4 C61 C62 76.4(3) . . . . ?
O4 Si4 C61 C66 -100.7(3) . . . . ?
O4 Si4 C67 C68 -177.0(3) . . . . ?
O4 Si4 C67 C72 2.2(3) . . . . ?
O5 C73A C74A C75A 24.0(15) . . . . ?
O5 C73B C74B C75B -31(5) . . . . ?
O6 C77A C78A C79A 21.2(11) . . . . ?
O6 C77B C78B C79B 44(3) . . . . ?
C1 Si1 O1 Nd1 -148.1(4) . . . . ?
C1 Si1 O1 K1 17.85(14) . . . . ?
C1 Si1 C7 C8 70.9(3) . . . . ?
C1 Si1 C7 C12 -107.5(2) . . . . ?
C1 Si1 C13B C18B 154.6(4) . . . . ?
C1 Si1 C13B C14B -27.0(10) . . . . ?
C1 C2 C3 C4 2.4(6) . . . . ?
C2 C1 C6 K1 -84.6(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 K1 68.8(4) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C6 C1 C2 K1 85.2(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C7 Si1 O1 Nd1 94.7(5) . . . . ?
C7 Si1 O1 K1 -99.34(11) . . . . ?
C7 Si1 C1 K1 104.15(11) . . . . ?
C7 Si1 C1 C2 -171.5(3) . . . . ?
C7 Si1 C1 C6 18.6(3) . . . . ?
C7 Si1 C13B C18B -91.2(5) . . . . ?
C7 Si1 C13B C14B 87.2(8) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C7 C12 C11 -1.4(4) . . . . ?
C8 C9 C10 C11 -1.7(5) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C13A Si1 O1 Nd1 -31.9(6) . . . . ?
C13A Si1 O1 K1 134.0(3) . . . . ?
C13A Si1 C1 K1 -135.1(3) . . . . ?
C13A Si1 C1 C2 -50.8(4) . . . . ?
C13A Si1 C1 C6 139.3(3) . . . . ?
C13A Si1 C7 C8 -45.5(4) . . . . ?
C13A Si1 C7 C12 136.1(3) . . . . ?
C13A C18A C17A C16A 0.0 . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C13B Si1 O1 Nd1 -23.4(7) . . . . ?
C13B Si1 O1 K1 142.6(5) . . . . ?
C13B Si1 C1 K1 -143.6(5) . . . . ?
C13B Si1 C1 C2 -59.2(6) . . . . ?
C13B Si1 C1 C6 130.9(6) . . . . ?
C13B Si1 C7 C8 -46.0(5) . . . . ?
C13B Si1 C7 C12 135.6(5) . . . . ?
C13B C18B C17B C16B 0.0 . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
C18B C17B C16B C15B 0.0 . . . . ?
C17B C16B C15B C14B 0.0 . . . . ?
C16B C15B C14B C13B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
C19 Si2 O2 Nd1 -156.0(3) . . . . ?
C19 Si2 O2 K1 -13.23(14) . . . . ?
C19 Si2 C25 C26 92.7(3) . . . . ?
C19 Si2 C25 C30 -83.2(3) . . . . ?
C19 Si2 C31B C36B -141.6(8) . . . . ?
C19 Si2 C31B C32B 39.3(9) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C19 C24 C23 -0.6(6) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C22 C23 C24 C19 -0.7(7) . . . . ?
C24 C19 C20 K1 -99.4(3) . . . . ?
C24 C19 C20 C21 1.3(5) . . . . ?
C25 Si2 O2 Nd1 -37.6(3) . . . . ?
C25 Si2 O2 K1 105.18(11) . . . . ?
C25 Si2 C19 K1 -111.37(11) . . . . ?
C25 Si2 C19 C20 172.0(2) . . . . ?
C25 Si2 C19 C24 -10.0(3) . . . . ?
C25 Si2 C31B C36B 106.1(9) . . . . ?
C25 Si2 C31B C32B -73.0(9) . . . . ?
C25 C26 C27 C28 -2.5(5) . . . . ?
C26 C25 C30 C29 -0.5(5) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C25 -0.7(5) . . . . ?
C30 C25 C26 C27 2.1(5) . . . . ?
C31A Si2 O2 Nd1 85.1(5) . . . . ?
C31A Si2 O2 K1 -132.2(4) . . . . ?
C31A Si2 C19 K1 132.6(4) . . . . ?
C31A Si2 C19 C20 56.0(5) . . . . ?
C31A Si2 C19 C24 -126.0(5) . . . . ?
C31A Si2 C25 C26 -152.5(4) . . . . ?
C31A Si2 C25 C30 31.5(4) . . . . ?
C31A C36A C35A C34A 0.0 . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C34A C33A C32A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C31B Si2 O2 Nd1 88.2(8) . . . . ?
C31B Si2 O2 K1 -129.0(8) . . . . ?
C31B Si2 C19 K1 133.7(7) . . . . ?
C31B Si2 C19 C20 57.1(7) . . . . ?
C31B Si2 C19 C24 -124.9(7) . . . . ?
C31B Si2 C25 C26 -156.8(6) . . . . ?
C31B Si2 C25 C30 27.2(7) . . . . ?
C31B C36B C35B C34B 0.0 . . . . ?
C36B C31B C32B C33B 0.0 . . . . ?
C36B C35B C34B C33B 0.0 . . . . ?
C35B C34B C33B C32B 0.0 . . . . ?
C34B C33B C32B C31B 0.0 . . . . ?
C32B C31B C36B C35B 0.0 . . . . ?
C37 Si3 O3 Nd1 -56.8(5) . . . . ?
C37 Si3 C43 C44 -53.2(2) . . . . ?
C37 Si3 C43 C48 128.9(2) . . . . ?
C37 Si3 C49B C54B 29.6(6) . . . . ?
C37 Si3 C49B C50B -156.5(4) . . . . ?
C37 C38 C39 K1 -72.3(3) . . . . ?
C37 C38 C39 C40 -1.1(5) . . . . ?
C38 C37 C42 K1 69.1(2) . . . . ?
C38 C37 C42 C41 2.2(4) . . . . ?
C38 C39 C40 K1 -66.1(3) . . . . ?
C38 C39 C40 C41 1.8(5) . . . . ?
C39 C40 C41 K1 -63.8(3) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C40 C41 C42 K1 -63.8(3) . . . . ?
C40 C41 C42 C37 -1.6(5) . . . . ?
C42 C37 C38 K1 -74.2(2) . . . . ?
C42 C37 C38 C39 -0.8(4) . . . . ?
C43 Si3 O3 Nd1 63.1(5) . . . . ?
C43 Si3 C37 K1 -118.06(11) . . . . ?
C43 Si3 C37 C38 161.5(2) . . . . ?
C43 Si3 C37 C42 -27.3(3) . . . . ?
C43 Si3 C49B C54B -90.5(5) . . . . ?
C43 Si3 C49B C50B 83.5(5) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
C44 C43 C48 C47 0.0(4) . . . . ?
C44 C45 C46 C47 -0.7(5) . . . . ?
C45 C46 C47 C48 0.8(5) . . . . ?
C46 C47 C48 C43 -0.5(4) . . . . ?
C48 C43 C44 C45 0.1(4) . . . . ?
C49A Si3 O3 Nd1 -175.9(4) . . . . ?
C49A Si3 C37 K1 127.18(19) . . . . ?
C49A Si3 C37 C38 46.7(3) . . . . ?
C49A Si3 C37 C42 -142.0(3) . . . . ?
C49A Si3 C43 C44 60.5(3) . . . . ?
C49A Si3 C43 C48 -117.4(2) . . . . ?
C49A C54A C53A C52A 0.0 . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C54A C53A C52A C51A 0.0 . . . . ?
C53A C52A C51A C50A 0.0 . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C49B Si3 O3 Nd1 179.7(5) . . . . ?
C49B Si3 C37 K1 122.4(4) . . . . ?
C49B Si3 C37 C38 41.9(4) . . . . ?
C49B Si3 C37 C42 -146.8(4) . . . . ?
C49B Si3 C43 C44 69.8(4) . . . . ?
C49B Si3 C43 C48 -108.1(4) . . . . ?
C49B C54B C53B C52B 0.0 . . . . ?
C54B C49B C50B C51B 0.0 . . . . ?
C54B C53B C52B C51B 0.0 . . . . ?
C53B C52B C51B C50B 0.0 . . . . ?
C52B C51B C50B C49B 0.0 . . . . ?
C50B C49B C54B C53B 0.0 . . . . ?
C55 Si4 C61 C62 -47.4(3) . . . . ?
C55 Si4 C61 C66 135.5(3) . . . . ?
C55 Si4 C67 C68 -53.1(3) . . . . ?
C55 Si4 C67 C72 126.2(3) . . . . ?
C55 C56 C57 C58 -0.2(6) . . . . ?
C56 C55 C60 C59 -0.7(5) . . . . ?
C56 C57 C58 C59 -1.4(7) . . . . ?
C57 C58 C59 C60 1.8(7) . . . . ?
C58 C59 C60 C55 -0.7(6) . . . . ?
C60 C55 C56 C57 1.2(5) . . . . ?
C61 Si4 C55 C56 154.6(3) . . . . ?
C61 Si4 C55 C60 -30.9(3) . . . . ?
C61 Si4 C67 C68 59.8(3) . . . . ?
C61 Si4 C67 C72 -120.9(3) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C61 C66 C65 -2.0(5) . . . . ?
C62 C63 C64 C65 -0.9(6) . . . . ?
C63 C64 C65 C66 0.0(6) . . . . ?
C64 C65 C66 C61 1.5(6) . . . . ?
C66 C61 C62 C63 1.1(5) . . . . ?
C67 Si4 C55 C56 -91.5(3) . . . . ?
C67 Si4 C55 C60 83.0(3) . . . . ?
C67 Si4 C61 C62 -161.0(2) . . . . ?
C67 Si4 C61 C66 22.0(3) . . . . ?
C67 C68 C69 C70 0.0(6) . . . . ?
C68 C67 C72 C71 -1.0(5) . . . . ?
C68 C69 C70 C71 0.2(6) . . . . ?
C69 C70 C71 C72 -0.8(7) . . . . ?
C70 C71 C72 C67 1.3(7) . . . . ?
C72 C67 C68 C69 0.4(5) . . . . ?
C73A O5 C76A C75A -23.8(12) . . . . ?
C73A C74A C75A C76A -37.7(12) . . . . ?
C73B O5 C76B C75B 22(4) . . . . ?
C73B C74B C75B C76B 42(3) . . . . ?
C74A C75A C76A O5 37.7(9) . . . . ?
C74B C75B C76B O5 -42(3) . . . . ?
C76A O5 C73A C74A 0.0(16) . . . . ?
C76B O5 C73B C74B 6(5) . . . . ?
C77A O6 C80A C79A 26.3(9) . . . . ?
C77A C78A C79A C80A -4.9(10) . . . . ?
C77B O6 C80B C79B 51(2) . . . . ?
C77B C78B C79B C80B -11(3) . . . . ?
C78A C79A C80A O6 -12.5(9) . . . . ?
C78B C79B C80B O6 -25(3) . . . . ?
C80A O6 C77A C78A -29.8(10) . . . . ?
C80B O6 C77B C78B -59(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.110 -0.923 0.047 3660.8 578.1 '12 TOLUENE'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-03-03
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_aw778
_database_code_depnum_ccdc_archive 'CCDC 2104734'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H76 O6 Si4 Tb, C4 H8 O'
_chemical_formula_sum            'C84 H84 O7 Si4 Tb'
_chemical_formula_weight         1476.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H100 O9 Si4 Tb1'
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'
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'
Tb Tb -9.1472 9.1891 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.4450(4)
_cell_length_b                   23.0841(7)
_cell_length_c                   21.7459(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.923(2)
_cell_angle_gamma                90
_cell_volume                     8211.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5910
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.6550
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    5.179
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3060
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0297
0 1 0 0.0165
0 -2 1 0.0427
0 2 -1 0.0378
-2 -2 1 0.0523
-2 2 -1 0.0533
1 0 0 0.0248
0 -1 1 0.0493
0 1 -1 0.0493
0 -1 -2 0.0689
0 1 2 0.0526
11 1 -3 0.0165
-2 6 13 0.0515
-11 -2 1 0.0410
-1 15 3 0.0164
0 -15 -3 0.0264

_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 -1.0003 0.0004 0.0369 -0.0552 0.0071
-0.0003 1.0003 -0.0004 -0.0369 0.0552 -0.0071
0.0006 -2.0003 1.0018 0.1330 -0.0708 0.0145
-0.0006 2.0003 -1.0018 -0.1330 0.0708 -0.0145
-2.0008 -2.0011 1.0017 0.1051 -0.0655 0.2009
-2.0020 1.9994 -1.0018 -0.1609 0.0760 0.1718
1.0007 0.0004 0.0000 0.0140 -0.0026 -0.0932
0.0003 -1.0000 1.0014 0.0961 -0.0156 0.0074
-0.0003 1.0000 -1.0014 -0.0961 0.0156 -0.0074
0.0002 -1.0008 -2.0015 -0.0817 -0.1344 0.0065
-0.0002 1.0008 2.0015 0.0817 0.1344 -0.0065
10.6075 1.0303 -2.6684 -0.0478 -0.0769 -0.9959
-2.2116 5.8981 12.8769 0.5148 0.8407 0.1681
-10.5778 -1.9078 0.8865 -0.0250 -0.0421 0.9988
-1.2062 14.6045 2.8953 -0.3831 0.9237 0.0092
-0.1181 -14.7065 -2.6876 0.3806 -0.9176 0.1149

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.561
_diffrn_reflns_theta_min         3.742
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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    -32.00  -6.00   1.00   10.00    --  -43.13 125.00 -60.00   26
  2  ω    -84.00 -53.00   1.00   10.00    --  -43.13 125.00 -60.00   31
  3  ω    -70.00  27.00   1.00   10.00    --  -43.13  57.00-120.00   97
  4  ω   -115.00 -21.00   1.00   10.00    --  -43.13 -57.00  90.00   94
  5  ω    -31.00  60.00   1.00   10.00    --   43.13 -37.00 -60.00   91
  6  ω    114.00 177.00   1.00   40.00    --  103.80  77.00-180.00   63
  7  ω     84.00 130.00   1.00   40.00    --  103.80 178.00 -90.00   46
  8  ω    109.00 171.00   1.00   40.00    --  103.80  77.00  30.00   62
  9  ω     81.00 106.00   1.00   40.00    --  103.80-111.00-180.00   25
 10  ω     35.00  61.00   1.00   40.00    --  103.80 -94.00   0.00   26
 11  ω     52.00 127.00   1.00   40.00    --  103.80 -61.00  30.00   75
 12  ω     43.00 107.00   1.00   40.00    --  103.80 -94.00 -60.00   64
 13  ω     25.00 156.00   1.00   40.00    --  103.80 -15.00  30.00  131
 14  ω     83.00 108.00   1.00   40.00    --  103.80-111.00  90.00   25
 15  ω    111.00 138.00   1.00   40.00    --  103.80  77.00-120.00   27
 16  ω     86.00 133.00   1.00   40.00    --  103.80 178.00 120.00   47
 17  ω    114.00 140.00   1.00   40.00    --  103.80 111.00   0.00   26
 18  ω    143.00 174.00   1.00   40.00    --  103.80 111.00   0.00   31
 19  ω     28.00 120.00   1.00   40.00    --  103.80 -30.00-120.00   92
 20  ω     81.00 107.00   1.00   40.00    --  103.80 -94.00   0.00   26
 21  ω     77.00 108.00   1.00   40.00    --  103.80-106.00-117.35   31
 22  ω     28.00  76.00   1.00   40.00    --  103.80-106.00-117.35   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0139686000
_diffrn_orient_matrix_UB_12      -0.0368207000
_diffrn_orient_matrix_UB_13      0.0592411000
_diffrn_orient_matrix_UB_21      -0.0026613000
_diffrn_orient_matrix_UB_22      0.0551846000
_diffrn_orient_matrix_UB_23      0.0395526000
_diffrn_orient_matrix_UB_31      -0.0931119000
_diffrn_orient_matrix_UB_32      -0.0071253000
_diffrn_orient_matrix_UB_33      0.0003247000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5726
_reflns_number_total             8008
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8008
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C38-C37 \\sim C41-C37 \\sim C39-C38 \\sim C42-C41 \\sim C40-C39 \\sim C42-C40
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C37 \\sim C38 \\sim C41 \\sim C42 \\sim C39 \\sim C40: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H37C)=Sof(H37D)=Sof(H40C)=Sof(H40D)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H40A)=Sof(H40B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C37(H37C,H37D), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,
 H40B), C40(H40C,H40D), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.500000 0.22771(2) 0.250000 0.02624(9) Uani 1 2 d S T P . .
Si1 Si 0.33676(6) 0.11921(4) 0.23797(4) 0.0273(2) Uani 1 1 d . . . . .
Si2 Si 0.49179(6) 0.26475(4) 0.41436(4) 0.0293(2) Uani 1 1 d . . . . .
O1 O 0.40725(15) 0.16818(11) 0.24166(11) 0.0312(5) Uani 1 1 d . . . . .
O2 O 0.49844(15) 0.24554(11) 0.34398(11) 0.0343(6) Uani 1 1 d . . . . .
O3 O 0.59894(17) 0.30411(12) 0.25778(13) 0.0409(6) Uani 1 1 d . U . . .
C1 C 0.3569(2) 0.06123(16) 0.18097(15) 0.0306(8) Uani 1 1 d . . . . .
C2 C 0.4363(2) 0.05097(17) 0.16672(16) 0.0351(8) Uani 1 1 d . . . . .
H2 H 0.479564 0.074838 0.184494 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4533(3) 0.00653(19) 0.12706(18) 0.0427(10) Uani 1 1 d . . . . .
H3 H 0.507535 0.000841 0.116858 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3912(3) -0.02935(19) 0.10250(18) 0.0482(11) Uani 1 1 d . . . . .
H4 H 0.402950 -0.060268 0.075978 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3120(3) -0.0206(2) 0.11624(19) 0.0479(10) Uani 1 1 d . . . . .
H5 H 0.269317 -0.045409 0.099409 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2955(3) 0.02479(17) 0.15486(18) 0.0384(9) Uani 1 1 d . . . . .
H6 H 0.240799 0.031115 0.163684 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2357(2) 0.15356(16) 0.21363(16) 0.0311(8) Uani 1 1 d . . . . .
C8 C 0.2132(3) 0.16899(19) 0.15249(19) 0.0429(9) Uani 1 1 d . . . . .
H8 H 0.247137 0.157511 0.121858 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1434(3) 0.2003(2) 0.1346(2) 0.0531(11) Uani 1 1 d . . . . .
H9 H 0.129925 0.210178 0.092374 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0934(3) 0.2172(2) 0.1785(2) 0.0500(11) Uani 1 1 d . . . . .
H10 H 0.045137 0.238758 0.166577 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1133(3) 0.2026(2) 0.2399(2) 0.0497(11) Uani 1 1 d . . . . .
H11 H 0.079056 0.214391 0.270269 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1836(2) 0.17082(18) 0.25703(18) 0.0378(9) Uani 1 1 d . . . . .
H12 H 0.196590 0.160551 0.299203 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3329(2) 0.08519(16) 0.31581(16) 0.0297(7) Uani 1 1 d . . . . .
C14 C 0.3707(2) 0.11022(16) 0.36943(16) 0.0319(8) Uani 1 1 d . . . . .
H14 H 0.400902 0.145002 0.366420 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3656(2) 0.08580(17) 0.42744(16) 0.0337(8) Uani 1 1 d . . . . .
H15 H 0.391752 0.104078 0.463310 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3228(2) 0.03542(17) 0.43283(17) 0.0373(9) Uani 1 1 d . . . . .
H16 H 0.318617 0.018921 0.472408 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2856(3) 0.00860(19) 0.37996(19) 0.0473(11) Uani 1 1 d . . . . .
H17 H 0.256540 -0.026656 0.383287 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2909(3) 0.03351(18) 0.32198(18) 0.0430(10) Uani 1 1 d . . . . .
H18 H 0.265284 0.014867 0.286120 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3846(2) 0.28850(16) 0.42548(18) 0.0361(9) Uani 1 1 d . . . . .
C20 C 0.3186(2) 0.2687(2) 0.38663(19) 0.0424(9) Uani 1 1 d . . . . .
H20 H 0.328250 0.244976 0.352443 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2394(3) 0.2825(2) 0.3961(2) 0.0572(12) Uani 1 1 d . . . . .
H21 H 0.195089 0.268246 0.368781 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2250(3) 0.3171(2) 0.4456(3) 0.0583(13) Uani 1 1 d . . . . .
H22 H 0.170442 0.326721 0.452393 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2889(3) 0.3377(2) 0.4849(2) 0.0570(12) Uani 1 1 d . . . . .
H23 H 0.278673 0.361380 0.518988 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3685(3) 0.32391(19) 0.4750(2) 0.0450(10) Uani 1 1 d . . . . .
H24 H 0.412646 0.338675 0.502081 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5201(2) 0.20255(16) 0.46801(16) 0.0308(8) Uani 1 1 d . . . . .
C26 C 0.5032(2) 0.20356(17) 0.52964(17) 0.0367(8) Uani 1 1 d . . . . .
H26 H 0.473947 0.235368 0.544207 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5283(3) 0.15908(18) 0.56985(18) 0.0437(10) Uani 1 1 d . . . . .
H27 H 0.516381 0.160809 0.611649 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5701(2) 0.11255(18) 0.54983(19) 0.0422(9) Uani 1 1 d . . . . .
H28 H 0.587682 0.082268 0.577664 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5865(2) 0.11005(18) 0.4886(2) 0.0417(9) Uani 1 1 d . . . . .
H29 H 0.614305 0.077528 0.474134 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5623(2) 0.15482(18) 0.44873(18) 0.0370(9) Uani 1 1 d . . . . .
H30 H 0.574862 0.152933 0.407095 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5676(2) 0.32343(18) 0.43949(17) 0.0367(9) Uani 1 1 d . . . . .
C32 C 0.6469(3) 0.3078(2) 0.46331(19) 0.0469(10) Uani 1 1 d . . . . .
H32 H 0.660741 0.267838 0.466436 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7060(3) 0.3486(2) 0.4825(2) 0.0594(14) Uani 1 1 d . . . . .
H33 H 0.759643 0.336558 0.497457 0.071 Uiso 1 1 calc R U . . .
C34 C 0.6869(3) 0.4057(2) 0.4797(2) 0.0627(14) Uani 1 1 d . . . . .
H34 H 0.726601 0.433836 0.493978 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6097(4) 0.4228(2) 0.4562(3) 0.0659(14) Uani 1 1 d . . . . .
H35 H 0.596572 0.462867 0.453764 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5512(3) 0.3821(2) 0.4361(2) 0.0518(11) Uani 1 1 d . . . . .
H36 H 0.498429 0.394834 0.419651 0.062 Uiso 1 1 calc R U . . .
C37 C 0.6018(3) 0.35882(19) 0.2245(2) 0.0585(12) Uani 1 1 d D U . . .
H37A H 0.545548 0.371863 0.210628 0.070 Uiso 0.224(15) 1 calc R U P A 1
H37B H 0.631379 0.353417 0.187519 0.070 Uiso 0.224(15) 1 calc R U P A 1
H37C H 0.557015 0.384779 0.234373 0.070 Uiso 0.776(15) 1 calc R U P A 2
H37D H 0.596854 0.352138 0.179315 0.070 Uiso 0.776(15) 1 calc R U P A 2
C38 C 0.6439(17) 0.4032(9) 0.2655(11) 0.058(5) Uani 0.224(15) 1 d D U P A 1
H38A H 0.610081 0.418057 0.297124 0.070 Uiso 0.224(15) 1 calc R U P A 1
H38B H 0.666478 0.435545 0.242666 0.070 Uiso 0.224(15) 1 calc R U P A 1
C39 C 0.7084(19) 0.3598(7) 0.2909(17) 0.062(5) Uani 0.224(15) 1 d D U P A 1
H39A H 0.733261 0.373562 0.331689 0.075 Uiso 0.224(15) 1 calc R U P A 1
H39B H 0.752051 0.358239 0.262868 0.075 Uiso 0.224(15) 1 calc R U P A 1
C40 C 0.6751(2) 0.29885(19) 0.2983(2) 0.0448(10) Uani 1 1 d D U . . .
H40A H 0.711575 0.268911 0.283547 0.054 Uiso 0.224(15) 1 calc R U P A 1
H40B H 0.665171 0.290550 0.341520 0.054 Uiso 0.224(15) 1 calc R U P A 1
H40C H 0.715575 0.276043 0.277794 0.054 Uiso 0.776(15) 1 calc R U P A 2
H40D H 0.665182 0.279211 0.337262 0.054 Uiso 0.776(15) 1 calc R U P A 2
C41 C 0.6840(6) 0.3848(4) 0.2464(4) 0.069(2) Uani 0.776(15) 1 d D U P A 2
H41A H 0.680617 0.427557 0.248016 0.083 Uiso 0.776(15) 1 calc R U P A 2
H41B H 0.725388 0.373777 0.218487 0.083 Uiso 0.776(15) 1 calc R U P A 2
C42 C 0.7060(6) 0.3596(3) 0.3112(3) 0.0517(19) Uani 0.776(15) 1 d D U P A 2
H42A H 0.765627 0.360554 0.323695 0.062 Uiso 0.776(15) 1 calc R U P A 2
H42B H 0.676680 0.379328 0.342745 0.062 Uiso 0.776(15) 1 calc R U P A 2
O4 O 0.000000 0.3192(2) 0.250000 0.100(2) Uani 1 2 d S TU P . .
C43 C 0.0437(3) 0.41396(19) 0.2418(2) 0.0508(11) Uani 1 1 d . . . . .
H43A H 0.046082 0.420626 0.197073 0.061 Uiso 1 1 calc R U . . .
H43B H 0.077051 0.443687 0.265600 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0712(3) 0.3541(2) 0.2602(3) 0.0676(15) Uani 1 1 d . . . . .
H44A H 0.113877 0.340559 0.234624 0.081 Uiso 1 1 calc R U . . .
H44B H 0.093509 0.353008 0.304260 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.047(2) 2_655 ?
Tb1 O1 2.047(2) . ?
Tb1 O2 2.087(2) 2_655 ?
Tb1 O2 2.087(2) . ?
Tb1 O3 2.394(3) 2_655 ?
Tb1 O3 2.394(3) . ?
Si1 O1 1.615(3) . ?
Si1 C1 1.877(4) . ?
Si1 C7 1.867(4) . ?
Si1 C13 1.873(4) . ?
Si2 O2 1.608(2) . ?
Si2 C19 1.886(4) . ?
Si2 C25 1.878(4) . ?
Si2 C31 1.883(4) . ?
O3 C37 1.459(5) . ?
O3 C40 1.459(5) . ?
C1 C2 1.393(5) . ?
C1 C6 1.390(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.379(7) . ?
C4 C5 1.380(7) . ?
C5 C6 1.387(6) . ?
C7 C8 1.389(5) . ?
C7 C12 1.397(5) . ?
C8 C9 1.377(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.383(6) . ?
C11 C12 1.388(6) . ?
C13 C14 1.389(5) . ?
C13 C18 1.393(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.371(6) . ?
C16 C17 1.391(6) . ?
C17 C18 1.397(5) . ?
C19 C20 1.381(6) . ?
C19 C24 1.398(5) . ?
C20 C21 1.377(6) . ?
C21 C22 1.381(7) . ?
C22 C23 1.370(7) . ?
C23 C24 1.385(6) . ?
C25 C26 1.397(5) . ?
C25 C30 1.390(5) . ?
C26 C27 1.384(6) . ?
C27 C28 1.370(6) . ?
C28 C29 1.386(6) . ?
C29 C30 1.381(6) . ?
C31 C32 1.401(6) . ?
C31 C36 1.382(6) . ?
C32 C33 1.386(6) . ?
C33 C34 1.356(8) . ?
C34 C35 1.376(8) . ?
C35 C36 1.383(7) . ?
C37 C38 1.481(13) . ?
C37 C41 1.510(8) . ?
C38 C39 1.520(15) . ?
C39 C40 1.524(15) . ?
C40 C42 1.508(8) . ?
C41 C42 1.532(9) . ?
O4 C44 1.420(6) . ?
O4 C44 1.420(6) 2 ?
C43 C43 1.516(9) 2 ?
C43 C44 1.495(7) . ?

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 Tb1 O1 95.66(14) 2_655 . ?
O1 Tb1 O2 97.74(10) . . ?
O1 Tb1 O2 97.47(10) 2_655 . ?
O1 Tb1 O2 97.47(10) . 2_655 ?
O1 Tb1 O2 97.74(10) 2_655 2_655 ?
O1 Tb1 O3 174.67(10) 2_655 2_655 ?
O1 Tb1 O3 174.68(10) . . ?
O1 Tb1 O3 89.63(10) . 2_655 ?
O1 Tb1 O3 89.63(10) 2_655 . ?
O2 Tb1 O2 157.26(14) 2_655 . ?
O2 Tb1 O3 81.20(10) 2_655 . ?
O2 Tb1 O3 82.09(10) . . ?
O2 Tb1 O3 81.20(10) . 2_655 ?
O2 Tb1 O3 82.09(10) 2_655 2_655 ?
O3 Tb1 O3 85.08(14) 2_655 . ?
O1 Si1 C1 110.94(15) . . ?
O1 Si1 C7 109.25(15) . . ?
O1 Si1 C13 109.84(15) . . ?
C7 Si1 C1 109.15(16) . . ?
C7 Si1 C13 108.80(16) . . ?
C13 Si1 C1 108.82(16) . . ?
O2 Si2 C19 111.01(16) . . ?
O2 Si2 C25 110.09(15) . . ?
O2 Si2 C31 111.50(15) . . ?
C25 Si2 C19 108.55(17) . . ?
C25 Si2 C31 104.79(17) . . ?
C31 Si2 C19 110.68(18) . . ?
Si1 O1 Tb1 176.94(16) . . ?
Si2 O2 Tb1 174.35(16) . . ?
C37 O3 Tb1 131.3(3) . . ?
C37 O3 C40 107.5(3) . . ?
C40 O3 Tb1 121.1(2) . . ?
C2 C1 Si1 120.1(3) . . ?
C6 C1 Si1 122.1(3) . . ?
C6 C1 C2 117.7(3) . . ?
C3 C2 C1 121.2(4) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C5 C6 119.3(4) . . ?
C5 C6 C1 121.7(4) . . ?
C8 C7 Si1 121.5(3) . . ?
C8 C7 C12 116.8(3) . . ?
C12 C7 Si1 121.3(3) . . ?
C9 C8 C7 122.5(4) . . ?
C8 C9 C10 119.4(4) . . ?
C9 C10 C11 120.1(4) . . ?
C10 C11 C12 119.7(4) . . ?
C11 C12 C7 121.5(4) . . ?
C14 C13 Si1 122.0(3) . . ?
C14 C13 C18 117.3(3) . . ?
C18 C13 Si1 120.6(3) . . ?
C13 C14 C15 121.9(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 119.5(3) . . ?
C16 C17 C18 120.0(4) . . ?
C13 C18 C17 121.2(4) . . ?
C20 C19 Si2 120.7(3) . . ?
C20 C19 C24 117.7(4) . . ?
C24 C19 Si2 121.5(3) . . ?
C21 C20 C19 121.8(4) . . ?
C20 C21 C22 119.4(4) . . ?
C23 C22 C21 120.3(4) . . ?
C22 C23 C24 120.0(5) . . ?
C23 C24 C19 120.7(4) . . ?
C26 C25 Si2 121.5(3) . . ?
C30 C25 Si2 121.2(3) . . ?
C30 C25 C26 117.3(4) . . ?
C27 C26 C25 121.2(4) . . ?
C28 C27 C26 120.5(4) . . ?
C27 C28 C29 119.4(4) . . ?
C30 C29 C28 120.0(4) . . ?
C29 C30 C25 121.6(4) . . ?
C32 C31 Si2 119.0(3) . . ?
C36 C31 Si2 124.8(3) . . ?
C36 C31 C32 116.2(4) . . ?
C33 C32 C31 122.2(5) . . ?
C34 C33 C32 119.7(5) . . ?
C33 C34 C35 119.7(4) . . ?
C34 C35 C36 120.5(5) . . ?
C31 C36 C35 121.5(5) . . ?
O3 C37 C38 109.7(10) . . ?
O3 C37 C41 105.1(4) . . ?
C37 C38 C39 91.6(18) . . ?
C38 C39 C40 113.7(18) . . ?
O3 C40 C39 98.9(12) . . ?
O3 C40 C42 106.7(4) . . ?
C37 C41 C42 104.9(6) . . ?
C40 C42 C41 97.9(5) . . ?
C44 O4 C44 110.9(6) . 2 ?
C44 C43 C43 101.8(3) . 2 ?
O4 C44 C43 105.1(4) . . ?

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
Tb1 O3 C37 C38 148.2(13) . . . . ?
Tb1 O3 C37 C41 -174.5(5) . . . . ?
Tb1 O3 C40 C39 -174.0(14) . . . . ?
Tb1 O3 C40 C42 -158.6(4) . . . . ?
Si1 C1 C2 C3 176.8(3) . . . . ?
Si1 C1 C6 C5 -175.3(3) . . . . ?
Si1 C7 C8 C9 -172.3(4) . . . . ?
Si1 C7 C12 C11 172.0(3) . . . . ?
Si1 C13 C14 C15 177.9(3) . . . . ?
Si1 C13 C18 C17 -178.1(3) . . . . ?
Si2 C19 C20 C21 175.8(4) . . . . ?
Si2 C19 C24 C23 -175.5(4) . . . . ?
Si2 C25 C26 C27 -176.4(3) . . . . ?
Si2 C25 C30 C29 177.2(3) . . . . ?
Si2 C31 C32 C33 179.7(3) . . . . ?
Si2 C31 C36 C35 179.2(4) . . . . ?
O1 Si1 C1 C2 24.8(3) . . . . ?
O1 Si1 C1 C6 -159.6(3) . . . . ?
O1 Si1 C7 C8 76.8(4) . . . . ?
O1 Si1 C7 C12 -95.9(3) . . . . ?
O1 Si1 C13 C14 15.3(4) . . . . ?
O1 Si1 C13 C18 -165.4(3) . . . . ?
O2 Si2 C19 C20 24.5(4) . . . . ?
O2 Si2 C19 C24 -159.0(3) . . . . ?
O2 Si2 C25 C26 -166.3(3) . . . . ?
O2 Si2 C25 C30 16.8(3) . . . . ?
O2 Si2 C31 C32 -86.5(3) . . . . ?
O2 Si2 C31 C36 93.2(4) . . . . ?
O3 C37 C38 C39 42(2) . . . . ?
O3 C37 C41 C42 -26.5(9) . . . . ?
O3 C40 C42 C41 -39.5(8) . . . . ?
C1 Si1 C7 C8 -44.7(4) . . . . ?
C1 Si1 C7 C12 142.7(3) . . . . ?
C1 Si1 C13 C14 136.9(3) . . . . ?
C1 Si1 C13 C18 -43.7(4) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C1 -1.0(6) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C7 Si1 C1 C2 145.3(3) . . . . ?
C7 Si1 C1 C6 -39.2(4) . . . . ?
C7 Si1 C13 C14 -104.3(3) . . . . ?
C7 Si1 C13 C18 75.1(4) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C8 C7 C12 C11 -1.0(6) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C7 0.8(7) . . . . ?
C12 C7 C8 C9 0.6(6) . . . . ?
C13 Si1 C1 C2 -96.1(3) . . . . ?
C13 Si1 C1 C6 79.4(3) . . . . ?
C13 Si1 C7 C8 -163.3(3) . . . . ?
C13 Si1 C7 C12 24.0(4) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C13 C18 C17 1.3(6) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
C16 C17 C18 C13 -0.1(7) . . . . ?
C18 C13 C14 C15 -1.5(6) . . . . ?
C19 Si2 C25 C26 -44.6(3) . . . . ?
C19 Si2 C25 C30 138.5(3) . . . . ?
C19 Si2 C31 C32 149.4(3) . . . . ?
C19 Si2 C31 C36 -30.9(4) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C19 C24 C23 1.0(6) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C19 -0.8(7) . . . . ?
C24 C19 C20 C21 -0.7(7) . . . . ?
C25 Si2 C19 C20 -96.6(4) . . . . ?
C25 Si2 C19 C24 79.8(4) . . . . ?
C25 Si2 C31 C32 32.5(4) . . . . ?
C25 Si2 C31 C36 -147.7(4) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C27 C28 C29 C30 1.5(6) . . . . ?
C28 C29 C30 C25 -1.2(6) . . . . ?
C30 C25 C26 C27 0.7(6) . . . . ?
C31 Si2 C19 C20 148.9(3) . . . . ?
C31 Si2 C19 C24 -34.7(4) . . . . ?
C31 Si2 C25 C26 73.7(3) . . . . ?
C31 Si2 C25 C30 -103.3(3) . . . . ?
C31 C32 C33 C34 1.6(7) . . . . ?
C32 C31 C36 C35 -1.0(7) . . . . ?
C32 C33 C34 C35 -1.9(8) . . . . ?
C33 C34 C35 C36 0.9(8) . . . . ?
C34 C35 C36 C31 0.7(8) . . . . ?
C36 C31 C32 C33 -0.1(6) . . . . ?
C37 O3 C40 C39 9.7(15) . . . . ?
C37 O3 C40 C42 25.1(5) . . . . ?
C37 C38 C39 C40 -36(3) . . . . ?
C37 C41 C42 C40 39.6(9) . . . . ?
C38 C39 C40 O3 18(3) . . . . ?
C40 O3 C37 C38 -36.0(14) . . . . ?
C40 O3 C37 C41 1.2(6) . . . . ?
C43 C43 C44 O4 31.7(6) 2 . . . ?
C44 O4 C44 C43 -12.5(2) 2 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 312 electrons were 
found in a volume of 1350Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.364 675.0 156.2 '4 THF'
2 0.000 0.500 0.000 7.3 0.0 ?
3 0.000 0.500 0.500 7.3 0.0 ?
4 0.500 0.500 -0.955 675.0 156.2 '4 THF'
5 0.500 0.000 0.000 7.3 0.0 ?
6 0.500 0.000 0.500 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-01-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.765
####################################################################### 
# 
# 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_aw844
_database_code_depnum_ccdc_archive 'CCDC 2104735'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H78 N O5 P Pr Si4, 1[C7H8]'
_chemical_formula_sum            'C92 H78 N O5 P Pr Si4'
_chemical_formula_weight         1561.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H78 N O5 P Pr Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.39059(14)
_cell_length_b                   21.1314(2)
_cell_length_c                   28.0674(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.3627(9)
_cell_angle_gamma                90
_cell_volume                     8532.71(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37935
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.3080
_cell_measurement_theta_min      2.5810
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    5.484
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3228
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0038
1 0 0 0.0108
0 0 1 0.0516
0 0 -1 0.0532
0 -1 0 0.0684
0 1 -1 0.0247
0 -1 1 0.0475
0 1 1 0.0444
0 -1 -2 0.0493

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 0.0000 -0.0000 -0.1039 -0.0258 0.0032
1.0000 -0.0000 0.0000 0.1039 0.0258 -0.0032
-0.0000 0.0000 1.0000 0.0101 -0.0294 0.0453
0.0000 -0.0000 -1.0000 -0.0101 0.0294 -0.0453
-0.0000 -1.0000 -0.0000 0.0133 -0.0587 -0.0411
0.0000 1.0000 -1.0000 -0.0233 0.0881 -0.0042
-0.0000 -1.0000 1.0000 0.0233 -0.0881 0.0042
-0.0000 1.0000 1.0000 -0.0032 0.0293 0.0863
0.0000 -1.0000 -2.0000 -0.0069 0.0001 -0.1316

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            107006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.357
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00 109.00   0.50    0.50    --   59.82  30.00-120.00   90
  2  ω     78.00 105.00   0.50    0.50    --   59.82  30.00 -90.00   54
  3  ω     75.00 102.00   0.50    0.50    --   59.82  30.00 -30.00   54
  4  ω     78.00 106.00   0.50    0.50    --   59.82  30.00 150.00   56
  5  ω     61.00 109.00   0.50    0.50    --   59.82  30.00 120.00   96
  6  ω     11.00  37.00   0.50    0.50    --   59.82 -30.00 120.00   52
  7  ω   -109.00 -83.00   0.50    0.50    --  -62.25 -30.00  30.00   52
  8  ω   -106.00 -40.00   0.50    0.50    --  -71.33 -15.00 150.00  132
  9  ω   -114.00 -79.00   0.50    0.50    --  -71.33 -30.00 120.00   70
 10  ω     33.00  72.00   0.50    2.00    --   71.95 -95.00  60.00   78
 11  ω     32.00  72.00   0.50    2.00    --   71.95 -95.00 150.00   80
 12  ω     41.00  84.00   0.50    2.00    --   73.61 -95.00  90.00   86
 13  ω     35.00  61.00   0.50    2.00    --   73.61 -95.00 -30.00   52
 14  ω     78.00 122.00   0.50    2.00    --   73.61  30.00-180.00   88
 15  ω   -106.00 -37.00   0.50    2.00    --  -76.05 125.00 150.00  138
 16  ω   -108.00 -78.00   0.50    2.00    --  -76.05 -30.00   0.00   60
 17  ω   -124.00 -78.00   0.50    2.00    --  -76.05 -30.00 -30.00   92
 18  ω   -107.00 -37.00   0.50    2.00    --  -76.05 125.00-150.00  140
 19  ω   -107.00 -44.00   0.50    2.00    --  -76.05 125.00 -60.00  126
 20  ω   -123.00 -43.00   0.50    2.00    --  -76.05 -15.00-120.00  160
 21  ω   -120.00 -78.00   0.50    2.00    --  -76.05-125.00 -90.00   84
 22  ω     41.00  70.00   0.50    2.00    --   81.25 -95.00 120.00   58
 23  ω     86.00 111.00   0.50    2.00    --   81.25-125.00-150.00   50
 24  ω     44.00  75.00   0.50    2.00    --   81.25-125.00-150.00   62
 25  ω     41.00  69.00   0.50    2.00    --   81.25 -95.00-120.00   56
 26  ω     79.00 123.00   0.50    2.00    --   81.25 125.00  30.00   88
 27  ω     91.00 123.00   0.50    2.00    --   81.25 125.00 120.00   64
 28  ω     84.00 110.00   0.50    2.00    --   81.25-125.00 120.00   52
 29  ω     35.00 111.00   0.50    2.00    --   81.25-125.00  60.00  152
 30  ω     39.00  65.00   0.50    2.00    --   81.25-125.00 120.00   52
 31  ω    101.00 127.00   0.50    2.00    --   81.25 125.00-120.00   52
 32  ω     39.00 111.00   0.50    2.00    --   81.25-125.00 -30.00  144
 33  ω     81.00 111.00   0.50    2.00    --   81.25-125.00-180.00   60
 34  ω     84.00 109.00   0.50    2.00    --   81.25-125.00   0.00   50
 35  ω     43.00  75.00   0.50    2.00    --   81.25-125.00   0.00   64
 36  ω     91.00 116.00   0.50    2.00    --   81.25 125.00  90.00   50
 37  ω     99.00 126.00   0.50    2.00    --   81.25 125.00-180.00   54
 38  ω     41.00  66.00   0.50    2.00    --   81.25 -95.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1039181000
_diffrn_orient_matrix_UB_12      -0.0132737000
_diffrn_orient_matrix_UB_13      0.0100640000
_diffrn_orient_matrix_UB_21      0.0257945000
_diffrn_orient_matrix_UB_22      0.0587053000
_diffrn_orient_matrix_UB_23      -0.0294269000
_diffrn_orient_matrix_UB_31      -0.0032392000
_diffrn_orient_matrix_UB_32      0.0410717000
_diffrn_orient_matrix_UB_33      0.0452578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14419
_reflns_number_total             17163
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         17163
_refine_ls_number_restraints     1757
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+7.4935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si4-C79A \\sim Si4-C79B
 with sigma of 0.02
 P1-C1A \\sim P1-C1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C6A \\sim C5A \\sim C4A \\sim C3A \\sim C2A \\sim C1B \\sim C2B \\sim
C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79A \\sim C84A \\sim C83A \\sim C82A
\\sim C81A \\sim C80A \\sim C79B \\sim C84B \\sim C83B \\sim C82B \\sim C81B
\\sim C80B \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim
C91 \\sim C92: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=1-FVAR(1)
 Sof(C1A)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=
 Sof(H3A)=Sof(C2A)=Sof(H2A)=FVAR(1)
 Sof(C79B)=Sof(C84B)=Sof(H84B)=Sof(C83B)=Sof(H83B)=Sof(C82B)=Sof(H82B)=
 Sof(C81B)=Sof(H81B)=Sof(C80B)=Sof(H80B)=1-FVAR(2)
 Sof(C79A)=Sof(C84A)=Sof(H84A)=Sof(C83A)=Sof(H83A)=Sof(C82A)=Sof(H82A)=
 Sof(C81A)=Sof(H81A)=Sof(C80A)=Sof(H80A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C5A(H5A), C4A(H4A), C3A(H3A), C2A(H2A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
  C77(H77), C78(H78), C84A(H84A), C83A(H83A), C82A(H82A), C81A(H81A),
 C80A(H80A), C84B(H84B), C83B(H83B), C82B(H82B), C81B(H81B), C80B(H80B),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
6.b Fitted hexagon refined as free rotating group:
 C1A(C6A,C5A,C4A,C3A,C2A), C1B(C2B,C3B,C4B,C5B,C6B), C79A(C84A,C83A,C82A,C81A,
 C80A), C79B(C84B,C83B,C82B,C81B,C80B)
6.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C)
;
_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
Pr1 Pr 0.24821(2) 0.75584(2) 0.61452(2) 0.03133(5) Uani 1 1 d . . . . .
P1 P 0.32883(7) 0.74440(4) 0.74386(3) 0.0490(2) Uani 1 1 d D . . . .
Si1 Si 0.21015(7) 0.93055(4) 0.63126(4) 0.0508(2) Uani 1 1 d . . . . .
Si2 Si 0.14876(6) 0.76811(4) 0.49001(3) 0.04063(19) Uani 1 1 d . . . . .
Si3 Si 0.16761(6) 0.58809(4) 0.61491(3) 0.04101(18) Uani 1 1 d . . . . .
Si4 Si 0.49109(5) 0.74110(4) 0.57466(3) 0.03318(16) Uani 1 1 d D . . . .
O1 O 0.3107(2) 0.74706(11) 0.68962(9) 0.0628(7) Uani 1 1 d . . . . .
O2 O 0.23237(15) 0.85656(10) 0.62849(8) 0.0490(5) Uani 1 1 d . . . . .
O3 O 0.18014(15) 0.76296(10) 0.54451(7) 0.0452(5) Uani 1 1 d . . . . .
O4 O 0.21535(14) 0.65705(10) 0.61726(8) 0.0447(5) Uani 1 1 d . . . . .
O5 O 0.38506(14) 0.75405(9) 0.58892(8) 0.0445(5) Uani 1 1 d . . . . .
N1 N 0.0810(2) 0.77029(16) 0.64931(12) 0.0629(8) Uani 1 1 d . . . . .
C1A C 0.3845(3) 0.81636(18) 0.76645(16) 0.0480(11) Uani 0.526(3) 1 d DG U P A 1
C6A C 0.3991(3) 0.8641(2) 0.73342(13) 0.0549(11) Uani 0.526(3) 1 d G U P A 1
H6A H 0.372566 0.860952 0.702202 0.066 Uiso 0.526(3) 1 calc R U P A 1
C5A C 0.4527(4) 0.91652(19) 0.74606(16) 0.0637(12) Uani 0.526(3) 1 d G U P A 1
H5A H 0.462672 0.949159 0.723482 0.076 Uiso 0.526(3) 1 calc R U P A 1
C4A C 0.4915(3) 0.92115(19) 0.79174(18) 0.0634(11) Uani 0.526(3) 1 d G U P A 1
H4A H 0.528128 0.956961 0.800375 0.076 Uiso 0.526(3) 1 calc R U P A 1
C3A C 0.4769(3) 0.8734(2) 0.82477(13) 0.0635(11) Uani 0.526(3) 1 d G U P A 1
H3A H 0.503479 0.876556 0.855989 0.076 Uiso 0.526(3) 1 calc R U P A 1
C2A C 0.4234(4) 0.82099(19) 0.81213(14) 0.0578(11) Uani 0.526(3) 1 d G U P A 1
H2A H 0.413372 0.788348 0.834710 0.069 Uiso 0.526(3) 1 calc R U P A 1
C1B C 0.4035(3) 0.81111(19) 0.76341(19) 0.0480(11) Uani 0.474(3) 1 d DG U P A 2
C2B C 0.4902(3) 0.80378(17) 0.78567(19) 0.0535(11) Uani 0.474(3) 1 d G U P A 2
H2B H 0.516080 0.762712 0.789641 0.064 Uiso 0.474(3) 1 calc R U P A 2
C3B C 0.5389(3) 0.8565(2) 0.80212(19) 0.0592(12) Uani 0.474(3) 1 d G U P A 2
H3B H 0.598131 0.851511 0.817331 0.071 Uiso 0.474(3) 1 calc R U P A 2
C4B C 0.5010(4) 0.91661(19) 0.7963(2) 0.0620(12) Uani 0.474(3) 1 d G U P A 2
H4B H 0.534311 0.952662 0.807552 0.074 Uiso 0.474(3) 1 calc R U P A 2
C5B C 0.4143(4) 0.92395(17) 0.7741(2) 0.0619(11) Uani 0.474(3) 1 d G U P A 2
H5B H 0.388440 0.965015 0.770084 0.074 Uiso 0.474(3) 1 calc R U P A 2
C6B C 0.3656(3) 0.8712(2) 0.7576(2) 0.0571(12) Uani 0.474(3) 1 d G U P A 2
H6B H 0.306388 0.876216 0.742395 0.068 Uiso 0.474(3) 1 calc R U P A 2
C7 C 0.4004(2) 0.67666(15) 0.76002(10) 0.0424(6) Uani 1 1 d . U . . .
C8 C 0.4565(3) 0.64783(19) 0.72669(13) 0.0596(8) Uani 1 1 d . U . . .
H8 H 0.454270 0.661551 0.694450 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5154(3) 0.5992(2) 0.74052(15) 0.0723(10) Uani 1 1 d . U . . .
H9 H 0.553799 0.579687 0.717663 0.087 Uiso 1 1 calc R U . . .
C10 C 0.5191(3) 0.5788(2) 0.78691(15) 0.0686(9) Uani 1 1 d . U . . .
H10 H 0.560145 0.545471 0.796058 0.082 Uiso 1 1 calc R U . . .
C11 C 0.4641(2) 0.60616(17) 0.81986(13) 0.0538(8) Uani 1 1 d . U . . .
H11 H 0.466214 0.591620 0.851896 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4052(2) 0.65493(15) 0.80682(11) 0.0441(7) Uani 1 1 d . U . . .
H12 H 0.367437 0.674008 0.830112 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2189(3) 0.73808(17) 0.77422(13) 0.0561(8) Uani 1 1 d . U . . .
C14 C 0.1598(3) 0.6887(2) 0.76190(16) 0.0742(10) Uani 1 1 d . U . . .
H14 H 0.179929 0.657613 0.739970 0.089 Uiso 1 1 calc R U . . .
C15 C 0.0725(3) 0.6836(2) 0.78072(18) 0.0888(12) Uani 1 1 d . U . . .
H15 H 0.033111 0.649263 0.771857 0.107 Uiso 1 1 calc R U . . .
C16 C 0.0428(4) 0.7286(2) 0.81252(18) 0.0842(11) Uani 1 1 d . U . . .
H16 H -0.017574 0.725784 0.825353 0.101 Uiso 1 1 calc R U . . .
C17 C 0.1004(3) 0.7774(2) 0.82547(16) 0.0792(11) Uani 1 1 d . U . . .
H17 H 0.080065 0.808198 0.847551 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1876(3) 0.7822(2) 0.80683(13) 0.0662(9) Uani 1 1 d . U . . .
H18 H 0.227071 0.816187 0.816391 0.079 Uiso 1 1 calc R U . . .
C19 C 0.2028(3) 0.95985(17) 0.69444(15) 0.0642(9) Uani 1 1 d . U . . .
C20 C 0.1594(3) 0.92389(19) 0.72886(15) 0.0734(10) Uani 1 1 d . U . . .
H20 H 0.139746 0.882113 0.721230 0.088 Uiso 1 1 calc R U . . .
C21 C 0.1441(3) 0.9476(2) 0.77432(16) 0.0801(11) Uani 1 1 d . U . . .
H21 H 0.114964 0.922050 0.797440 0.096 Uiso 1 1 calc R U . . .
C22 C 0.1714(3) 1.0082(2) 0.78551(17) 0.0788(11) Uani 1 1 d . U . . .
H22 H 0.160467 1.024745 0.816337 0.095 Uiso 1 1 calc R U . . .
C23 C 0.2141(3) 1.0445(2) 0.75252(18) 0.0830(11) Uani 1 1 d . U . . .
H23 H 0.232682 1.086467 0.760352 0.100 Uiso 1 1 calc R U . . .
C24 C 0.2305(3) 1.0205(2) 0.70753(17) 0.0750(10) Uani 1 1 d . U . . .
H24 H 0.261380 1.046230 0.685095 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3033(3) 0.97522(15) 0.60064(14) 0.0559(8) Uani 1 1 d . U . . .
C26 C 0.3909(2) 0.94778(16) 0.59595(13) 0.0555(8) Uani 1 1 d . U . . .
H26 H 0.401855 0.906698 0.608628 0.067 Uiso 1 1 calc R U . . .
C27 C 0.4619(3) 0.97877(18) 0.57337(15) 0.0641(9) Uani 1 1 d . U . . .
H27 H 0.520856 0.958940 0.570767 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4478(3) 1.03813(18) 0.55466(16) 0.0710(10) Uani 1 1 d . U . . .
H28 H 0.496860 1.059552 0.539350 0.085 Uiso 1 1 calc R U . . .
C29 C 0.3620(3) 1.06645(19) 0.55824(18) 0.0798(11) Uani 1 1 d . U . . .
H29 H 0.351897 1.107574 0.545447 0.096 Uiso 1 1 calc R U . . .
C30 C 0.2902(3) 1.03511(17) 0.58047(17) 0.0745(10) Uani 1 1 d . U . . .
H30 H 0.230951 1.054754 0.581999 0.089 Uiso 1 1 calc R U . . .
C31 C 0.0950(3) 0.95089(18) 0.60404(16) 0.0655(9) Uani 1 1 d . U . . .
C32 C 0.0568(3) 0.9159(2) 0.56572(17) 0.0859(12) Uani 1 1 d . U . . .
H32 H 0.089816 0.880311 0.554280 0.103 Uiso 1 1 calc R U . . .
C33 C -0.0279(3) 0.9321(3) 0.5441(2) 0.1028(14) Uani 1 1 d . U . . .
H33 H -0.052901 0.907874 0.518261 0.123 Uiso 1 1 calc R U . . .
C34 C -0.0752(3) 0.9847(3) 0.5613(2) 0.1042(14) Uani 1 1 d . U . . .
H34 H -0.130510 0.998653 0.545407 0.125 Uiso 1 1 calc R U . . .
C35 C -0.0425(3) 1.0163(2) 0.6008(3) 0.1040(14) Uani 1 1 d . U . . .
H35 H -0.078536 1.049329 0.614064 0.125 Uiso 1 1 calc R U . . .
C36 C 0.0420(3) 1.0007(2) 0.6214(2) 0.0880(12) Uani 1 1 d . U . . .
H36 H 0.064797 1.024324 0.648041 0.106 Uiso 1 1 calc R U . . .
C37 C 0.2101(2) 0.83497(16) 0.46098(12) 0.0465(7) Uani 1 1 d . U . . .
C38 C 0.2100(2) 0.84257(17) 0.41145(12) 0.0524(8) Uani 1 1 d . U . . .
H38 H 0.180939 0.811534 0.391667 0.063 Uiso 1 1 calc R U . . .
C39 C 0.2516(3) 0.89441(19) 0.39083(14) 0.0613(9) Uani 1 1 d . U . . .
H39 H 0.249494 0.899248 0.357170 0.074 Uiso 1 1 calc R U . . .
C40 C 0.2959(3) 0.93904(19) 0.41888(15) 0.0648(9) Uani 1 1 d . U . . .
H40 H 0.325027 0.974341 0.404552 0.078 Uiso 1 1 calc R U . . .
C41 C 0.2980(3) 0.93259(18) 0.46771(15) 0.0620(9) Uani 1 1 d . U . . .
H41 H 0.328824 0.963260 0.487148 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2549(2) 0.88106(16) 0.48834(13) 0.0521(8) Uani 1 1 d . U . . .
H42 H 0.256108 0.877148 0.522067 0.063 Uiso 1 1 calc R U . . .
C43 C 0.0211(2) 0.7826(2) 0.48506(13) 0.0597(9) Uani 1 1 d . U . . .
C44 C -0.0392(3) 0.7561(2) 0.51753(14) 0.0669(10) Uani 1 1 d . U . . .
H44 H -0.014722 0.731684 0.543336 0.080 Uiso 1 1 calc R U . . .
C45 C -0.1350(3) 0.7647(3) 0.51277(17) 0.0875(12) Uani 1 1 d . U . . .
H45 H -0.175335 0.746069 0.535120 0.105 Uiso 1 1 calc R U . . .
C46 C -0.1709(3) 0.8000(3) 0.47602(18) 0.1047(14) Uani 1 1 d . U . . .
H46 H -0.236095 0.806247 0.473022 0.126 Uiso 1 1 calc R U . . .
C47 C -0.1126(3) 0.8265(3) 0.44313(18) 0.1033(14) Uani 1 1 d . U . . .
H47 H -0.137861 0.850632 0.417358 0.124 Uiso 1 1 calc R U . . .
C48 C -0.0174(3) 0.8181(3) 0.44764(15) 0.0841(12) Uani 1 1 d . U . . .
H48 H 0.022204 0.836745 0.424958 0.101 Uiso 1 1 calc R U . . .
C49 C 0.1717(2) 0.69493(16) 0.45568(12) 0.0500(7) Uani 1 1 d . U . . .
C50 C 0.1028(3) 0.64905(18) 0.44816(13) 0.0615(9) Uani 1 1 d . U . . .
H50 H 0.042792 0.655479 0.460681 0.074 Uiso 1 1 calc R U . . .
C51 C 0.1209(3) 0.5938(2) 0.42249(15) 0.0743(10) Uani 1 1 d . U . . .
H51 H 0.073595 0.562981 0.417748 0.089 Uiso 1 1 calc R U . . .
C52 C 0.2070(4) 0.5845(2) 0.40429(16) 0.0778(11) Uani 1 1 d . U . . .
H52 H 0.219302 0.547087 0.386795 0.093 Uiso 1 1 calc R U . . .
C53 C 0.2755(3) 0.6285(2) 0.41100(15) 0.0727(10) Uani 1 1 d . U . . .
H53 H 0.335116 0.621586 0.398100 0.087 Uiso 1 1 calc R U . . .
C54 C 0.2587(3) 0.68318(18) 0.43649(13) 0.0584(8) Uani 1 1 d . U . . .
H54 H 0.307131 0.713270 0.441032 0.070 Uiso 1 1 calc R U . . .
C55 C 0.2324(2) 0.53450(16) 0.57446(12) 0.0489(7) Uani 1 1 d . U . . .
C56 C 0.2706(2) 0.55659(18) 0.53262(12) 0.0538(8) Uani 1 1 d . U . . .
H56 H 0.261252 0.599574 0.523813 0.065 Uiso 1 1 calc R U . . .
C57 C 0.3219(3) 0.5178(2) 0.50332(14) 0.0650(9) Uani 1 1 d . U . . .
H57 H 0.347899 0.534631 0.475218 0.078 Uiso 1 1 calc R U . . .
C58 C 0.3351(3) 0.4563(2) 0.51452(16) 0.0768(10) Uani 1 1 d . U . . .
H58 H 0.370578 0.429794 0.494504 0.092 Uiso 1 1 calc R U . . .
C59 C 0.2967(3) 0.4321(2) 0.55513(18) 0.0845(11) Uani 1 1 d . U . . .
H59 H 0.304692 0.388683 0.562861 0.101 Uiso 1 1 calc R U . . .
C60 C 0.2465(3) 0.47117(18) 0.58486(16) 0.0708(10) Uani 1 1 d . U . . .
H60 H 0.221152 0.453969 0.613003 0.085 Uiso 1 1 calc R U . . .
C61 C 0.0432(2) 0.59513(15) 0.59393(12) 0.0462(7) Uani 1 1 d . U . . .
C62 C 0.0107(2) 0.56846(18) 0.55166(13) 0.0557(8) Uani 1 1 d . U . . .
H62 H 0.052210 0.545164 0.532558 0.067 Uiso 1 1 calc R U . . .
C63 C -0.0818(3) 0.57506(19) 0.53654(14) 0.0619(9) Uani 1 1 d . U . . .
H63 H -0.102556 0.556466 0.507364 0.074 Uiso 1 1 calc R U . . .
C64 C -0.1424(2) 0.60806(19) 0.56346(14) 0.0622(9) Uani 1 1 d . U . . .
H64 H -0.205353 0.612431 0.553028 0.075 Uiso 1 1 calc R U . . .
C65 C -0.1128(2) 0.63526(19) 0.60591(14) 0.0609(9) Uani 1 1 d . U . . .
H65 H -0.155150 0.658255 0.624738 0.073 Uiso 1 1 calc R U . . .
C66 C -0.0205(2) 0.62871(17) 0.62087(13) 0.0547(8) Uani 1 1 d . U . . .
H66 H -0.000335 0.647511 0.650070 0.066 Uiso 1 1 calc R U . . .
C67 C 0.1705(2) 0.55209(16) 0.67609(12) 0.0505(7) Uani 1 1 d . U . . .
C68 C 0.0914(3) 0.53226(19) 0.69959(14) 0.0662(9) Uani 1 1 d . U . . .
H68 H 0.032592 0.534617 0.683628 0.079 Uiso 1 1 calc R U . . .
C69 C 0.0969(3) 0.5090(2) 0.74601(16) 0.0821(11) Uani 1 1 d . U . . .
H69 H 0.042138 0.495774 0.761383 0.099 Uiso 1 1 calc R U . . .
C70 C 0.1810(3) 0.5054(2) 0.76944(17) 0.0817(11) Uani 1 1 d . U . . .
H70 H 0.184409 0.490543 0.801390 0.098 Uiso 1 1 calc R U . . .
C71 C 0.2613(3) 0.52310(19) 0.74680(15) 0.0705(10) Uani 1 1 d . U . . .
H71 H 0.319992 0.519161 0.762757 0.085 Uiso 1 1 calc R U . . .
C72 C 0.2557(3) 0.54667(16) 0.70074(13) 0.0552(8) Uani 1 1 d . U . . .
H72 H 0.310993 0.559423 0.685576 0.066 Uiso 1 1 calc R U . . .
C73 C 0.5701(2) 0.80293(16) 0.60084(12) 0.0478(7) Uani 1 1 d . U . . .
C74 C 0.5547(4) 0.8278(2) 0.64523(15) 0.0780(11) Uani 1 1 d . U . . .
H74 H 0.503653 0.813266 0.663047 0.094 Uiso 1 1 calc R U . . .
C75 C 0.6137(4) 0.8743(3) 0.6643(2) 0.1069(14) Uani 1 1 d . U . . .
H75 H 0.602655 0.890637 0.695161 0.128 Uiso 1 1 calc R U . . .
C76 C 0.6849(4) 0.8959(3) 0.6398(2) 0.1103(15) Uani 1 1 d . U . . .
H76 H 0.725074 0.926881 0.653732 0.132 Uiso 1 1 calc R U . . .
C77 C 0.7005(3) 0.8750(2) 0.5967(2) 0.0994(13) Uani 1 1 d . U . . .
H77 H 0.750430 0.891992 0.579156 0.119 Uiso 1 1 calc R U . . .
C78 C 0.6438(3) 0.8279(2) 0.57638(18) 0.0733(10) Uani 1 1 d . U . . .
H78 H 0.656283 0.812797 0.545293 0.088 Uiso 1 1 calc R U . . .
C79A C 0.5113(3) 0.7499(2) 0.50746(12) 0.0431(10) Uani 0.515(4) 1 d DG U P B 1
C84A C 0.5872(3) 0.7228(2) 0.48545(13) 0.0524(11) Uani 0.515(4) 1 d G U P B 1
H84A H 0.629242 0.696893 0.503310 0.063 Uiso 0.515(4) 1 calc R U P B 1
C83A C 0.6014(3) 0.7335(2) 0.43731(13) 0.0573(11) Uani 0.515(4) 1 d G U P B 1
H83A H 0.653175 0.714951 0.422268 0.069 Uiso 0.515(4) 1 calc R U P B 1
C82A C 0.5398(3) 0.7713(2) 0.41118(12) 0.0535(11) Uani 0.515(4) 1 d G U P B 1
H82A H 0.549501 0.778669 0.378278 0.064 Uiso 0.515(4) 1 calc R U P B 1
C81A C 0.4640(3) 0.7985(2) 0.43319(19) 0.0533(11) Uani 0.515(4) 1 d G U P B 1
H81A H 0.421892 0.824328 0.415331 0.064 Uiso 0.515(4) 1 calc R U P B 1
C80A C 0.4498(3) 0.7877(3) 0.48133(19) 0.0462(11) Uani 0.515(4) 1 d G U P B 1
H80A H 0.397957 0.806270 0.496374 0.055 Uiso 0.515(4) 1 calc R U P B 1
C79B C 0.4944(4) 0.7404(3) 0.50818(13) 0.0433(11) Uani 0.485(4) 1 d DG U P B 2
C84B C 0.5200(4) 0.6875(2) 0.48215(15) 0.0541(11) Uani 0.485(4) 1 d G U P B 2
H84B H 0.534719 0.648965 0.498101 0.065 Uiso 0.485(4) 1 calc R U P B 2
C83B C 0.5240(4) 0.6909(2) 0.43279(14) 0.0603(12) Uani 0.485(4) 1 d G U P B 2
H83B H 0.541497 0.654712 0.414999 0.072 Uiso 0.485(4) 1 calc R U P B 2
C82B C 0.5024(4) 0.7472(3) 0.40945(13) 0.0588(12) Uani 0.485(4) 1 d G U P B 2
H82B H 0.505156 0.749519 0.375712 0.071 Uiso 0.485(4) 1 calc R U P B 2
C81B C 0.4768(4) 0.8001(2) 0.4355(2) 0.0527(11) Uani 0.485(4) 1 d G U P B 2
H81B H 0.462035 0.838579 0.419528 0.063 Uiso 0.485(4) 1 calc R U P B 2
C80B C 0.4728(4) 0.7967(2) 0.4848(2) 0.0438(11) Uani 0.485(4) 1 d G U P B 2
H80B H 0.455256 0.832833 0.502631 0.053 Uiso 0.485(4) 1 calc R U P B 2
C85 C 0.52941(19) 0.66101(14) 0.59553(10) 0.0365(6) Uani 1 1 d . U . . .
C86 C 0.6194(2) 0.64696(16) 0.61060(12) 0.0473(7) Uani 1 1 d . U . . .
H86 H 0.664210 0.679941 0.612511 0.057 Uiso 1 1 calc R U . . .
C87 C 0.6457(2) 0.58573(18) 0.62300(13) 0.0572(8) Uani 1 1 d . U . . .
H87 H 0.707744 0.577486 0.633555 0.069 Uiso 1 1 calc R U . . .
C88 C 0.5833(2) 0.53761(17) 0.62011(12) 0.0548(8) Uani 1 1 d . U . . .
H88 H 0.601806 0.495689 0.628023 0.066 Uiso 1 1 calc R U . . .
C89 C 0.4934(3) 0.54984(17) 0.60571(14) 0.0585(8) Uani 1 1 d . U . . .
H89 H 0.449148 0.516504 0.603905 0.070 Uiso 1 1 calc R U . . .
C90 C 0.4673(2) 0.61105(16) 0.59381(13) 0.0520(8) Uani 1 1 d . U . . .
H90 H 0.404679 0.618984 0.584137 0.062 Uiso 1 1 calc R U . . .
C91 C 0.0134(3) 0.7971(3) 0.6538(2) 0.1098(19) Uani 1 1 d . U . . .
C92 C -0.0750(4) 0.8340(4) 0.6571(3) 0.162(3) Uani 1 1 d . U . . .
H92A H -0.076836 0.866862 0.632490 0.243 Uiso 1 1 calc R U . . .
H92B H -0.077890 0.853758 0.688632 0.243 Uiso 1 1 calc R U . . .
H92C H -0.128143 0.805474 0.652438 0.243 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.280(2) . ?
Pr1 O2 2.177(2) . ?
Pr1 O3 2.180(2) . ?
Pr1 O4 2.142(2) . ?
Pr1 O5 2.113(2) . ?
Pr1 N1 2.636(3) . ?
P1 O1 1.539(3) . ?
P1 C1A 1.825(3) . ?
P1 C1B 1.848(4) . ?
P1 C7 1.814(3) . ?
P1 C13 1.820(4) . ?
Si1 O2 1.598(2) . ?
Si1 C19 1.883(4) . ?
Si1 C25 1.866(4) . ?
Si1 C31 1.859(4) . ?
Si2 O3 1.588(2) . ?
Si2 C37 1.863(3) . ?
Si2 C43 1.865(3) . ?
Si2 C49 1.856(4) . ?
Si3 O4 1.612(2) . ?
Si3 C55 1.868(3) . ?
Si3 C61 1.877(3) . ?
Si3 C67 1.878(3) . ?
Si4 O5 1.610(2) . ?
Si4 C73 1.871(3) . ?
Si4 C79A 1.924(3) . ?
Si4 C79B 1.868(4) . ?
Si4 C85 1.870(3) . ?
N1 C91 1.135(5) . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C12 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C18 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 C24 1.390(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(5) . ?
C25 C30 1.398(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(6) . ?
C31 C36 1.395(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(5) . ?
C37 C42 1.390(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(5) . ?
C43 C48 1.394(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.363(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(5) . ?
C49 C54 1.397(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.366(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(5) . ?
C55 C60 1.384(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.351(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(5) . ?
C61 C66 1.396(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.360(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.393(5) . ?
C67 C72 1.399(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.393(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.366(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(5) . ?
C73 C78 1.382(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.395(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.329(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.314(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.400(6) . ?
C78 H78 0.9500 . ?
C79A C84A 1.3900 . ?
C79A C80A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C82A 1.3900 . ?
C82A H82A 0.9500 . ?
C82A C81A 1.3900 . ?
C81A H81A 0.9500 . ?
C81A C80A 1.3900 . ?
C80A H80A 0.9500 . ?
C79B C84B 1.3900 . ?
C79B C80B 1.3900 . ?
C84B H84B 0.9500 . ?
C84B C83B 1.3900 . ?
C83B H83B 0.9500 . ?
C83B C82B 1.3900 . ?
C82B H82B 0.9500 . ?
C82B C81B 1.3900 . ?
C81B H81B 0.9500 . ?
C81B C80B 1.3900 . ?
C80B H80B 0.9500 . ?
C85 C86 1.385(4) . ?
C85 C90 1.383(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.358(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.371(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.385(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.497(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

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 Pr1 N1 90.60(11) . . ?
O2 Pr1 O1 87.35(9) . . ?
O2 Pr1 O3 92.76(9) . . ?
O2 Pr1 N1 73.72(9) . . ?
O3 Pr1 O1 176.49(9) . . ?
O3 Pr1 N1 86.06(10) . . ?
O4 Pr1 O1 88.29(8) . . ?
O4 Pr1 O2 157.23(8) . . ?
O4 Pr1 O3 90.27(8) . . ?
O4 Pr1 N1 83.99(9) . . ?
O5 Pr1 O1 87.85(10) . . ?
O5 Pr1 O2 100.44(8) . . ?
O5 Pr1 O3 95.58(9) . . ?
O5 Pr1 O4 101.72(8) . . ?
O5 Pr1 N1 174.03(9) . . ?
O1 P1 C1A 112.06(17) . . ?
O1 P1 C1B 110.4(2) . . ?
O1 P1 C7 110.96(15) . . ?
O1 P1 C13 109.69(17) . . ?
C7 P1 C1A 109.19(19) . . ?
C7 P1 C1B 101.84(19) . . ?
C7 P1 C13 108.64(16) . . ?
C13 P1 C1A 106.1(2) . . ?
C13 P1 C1B 115.0(2) . . ?
O2 Si1 C19 112.53(15) . . ?
O2 Si1 C25 109.01(13) . . ?
O2 Si1 C31 112.56(17) . . ?
C25 Si1 C19 108.94(18) . . ?
C31 Si1 C19 103.96(19) . . ?
C31 Si1 C25 109.70(17) . . ?
O3 Si2 C37 110.26(15) . . ?
O3 Si2 C43 109.88(14) . . ?
O3 Si2 C49 113.14(13) . . ?
C37 Si2 C43 108.57(15) . . ?
C49 Si2 C37 108.25(15) . . ?
C49 Si2 C43 106.59(18) . . ?
O4 Si3 C55 110.76(13) . . ?
O4 Si3 C61 110.09(13) . . ?
O4 Si3 C67 109.20(14) . . ?
C55 Si3 C61 110.07(16) . . ?
C55 Si3 C67 108.04(16) . . ?
C61 Si3 C67 108.61(15) . . ?
O5 Si4 C73 110.75(14) . . ?
O5 Si4 C79A 113.20(17) . . ?
O5 Si4 C79B 107.24(19) . . ?
O5 Si4 C85 110.49(12) . . ?
C73 Si4 C79A 102.29(19) . . ?
C79B Si4 C73 111.6(2) . . ?
C79B Si4 C85 106.93(18) . . ?
C85 Si4 C73 109.70(14) . . ?
C85 Si4 C79A 110.12(17) . . ?
P1 O1 Pr1 166.22(19) . . ?
Si1 O2 Pr1 170.80(16) . . ?
Si2 O3 Pr1 169.82(14) . . ?
Si3 O4 Pr1 166.87(13) . . ?
Si4 O5 Pr1 169.80(13) . . ?
C91 N1 Pr1 152.9(4) . . ?
C6A C1A P1 116.5(2) . . ?
C6A C1A C2A 120.0 . . ?
C2A C1A P1 122.9(2) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2B C1B P1 123.9(3) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B P1 116.0(3) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C8 C7 P1 120.8(3) . . ?
C8 C7 C12 118.3(3) . . ?
C12 C7 P1 120.8(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P1 118.3(3) . . ?
C14 C13 C18 117.7(4) . . ?
C18 C13 P1 123.9(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 Si1 120.8(3) . . ?
C20 C19 C24 116.8(4) . . ?
C24 C19 Si1 122.0(3) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(4) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.6(4) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 Si1 119.6(3) . . ?
C26 C25 C30 116.8(3) . . ?
C30 C25 Si1 123.6(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 Si1 121.4(3) . . ?
C36 C31 Si1 121.3(4) . . ?
C36 C31 C32 117.2(4) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.2(6) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.3(5) . . ?
C35 C36 H36 119.4 . . ?
C38 C37 Si2 122.2(3) . . ?
C42 C37 Si2 120.6(2) . . ?
C42 C37 C38 117.2(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.8(3) . . ?
C41 C42 H42 119.1 . . ?
C44 C43 Si2 120.9(3) . . ?
C44 C43 C48 117.9(3) . . ?
C48 C43 Si2 121.2(3) . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.8(4) . . ?
C47 C48 H48 119.6 . . ?
C50 C49 Si2 121.5(3) . . ?
C54 C49 Si2 121.4(3) . . ?
C54 C49 C50 117.2(4) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(4) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(4) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.4 . . ?
C53 C54 C49 121.2(4) . . ?
C53 C54 H54 119.4 . . ?
C56 C55 Si3 121.5(3) . . ?
C60 C55 Si3 122.1(3) . . ?
C60 C55 C56 116.4(3) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.0(4) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(4) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.5(4) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 121.6(4) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C62 C61 Si3 122.5(3) . . ?
C62 C61 C66 117.2(3) . . ?
C66 C61 Si3 120.3(3) . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.4(3) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(4) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.3(4) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.5(4) . . ?
C66 C65 H65 120.3 . . ?
C61 C66 H66 119.3 . . ?
C65 C66 C61 121.5(4) . . ?
C65 C66 H66 119.3 . . ?
C68 C67 Si3 123.7(3) . . ?
C68 C67 C72 117.2(3) . . ?
C72 C67 Si3 119.0(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.4(4) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(4) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.2(4) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.7(4) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 H72 119.3 . . ?
C71 C72 C67 121.4(4) . . ?
C71 C72 H72 119.3 . . ?
C74 C73 Si4 120.9(3) . . ?
C74 C73 C78 116.5(4) . . ?
C78 C73 Si4 122.5(3) . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.5(5) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 120.9(6) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.7(5) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(5) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 C77 121.1(5) . . ?
C73 C78 H78 119.5 . . ?
C77 C78 H78 119.5 . . ?
C84A C79A Si4 122.3(3) . . ?
C84A C79A C80A 120.0 . . ?
C80A C79A Si4 117.6(3) . . ?
C79A C84A H84A 120.0 . . ?
C79A C84A C83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C82A C81A H81A 120.0 . . ?
C80A C81A C82A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C84B C79B Si4 123.0(3) . . ?
C84B C79B C80B 120.0 . . ?
C80B C79B Si4 116.9(3) . . ?
C79B C84B H84B 120.0 . . ?
C83B C84B C79B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C84B C83B C82B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C83B C82B C81B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C82B C81B H81B 120.0 . . ?
C82B C81B C80B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C81B C80B C79B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C86 C85 Si4 123.8(2) . . ?
C90 C85 Si4 119.6(2) . . ?
C90 C85 C86 116.5(3) . . ?
C85 C86 H86 119.2 . . ?
C85 C86 C87 121.5(3) . . ?
C87 C86 H86 119.2 . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.4(3) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C89 119.7(3) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 120.2 . . ?
C88 C89 C90 119.7(4) . . ?
C90 C89 H89 120.2 . . ?
C85 C90 C89 122.2(3) . . ?
C85 C90 H90 118.9 . . ?
C89 C90 H90 118.9 . . ?
N1 C91 C92 177.0(7) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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
P1 C1A C6A C5A -170.8(4) . . . . ?
P1 C1A C2A C3A 170.2(4) . . . . ?
P1 C1B C2B C3B -175.6(4) . . . . ?
P1 C1B C6B C5B 175.9(4) . . . . ?
P1 C7 C8 C9 175.4(3) . . . . ?
P1 C7 C12 C11 -175.7(3) . . . . ?
P1 C13 C14 C15 -175.1(4) . . . . ?
P1 C13 C18 C17 174.5(3) . . . . ?
Si1 C19 C20 C21 -172.8(4) . . . . ?
Si1 C19 C24 C23 171.7(4) . . . . ?
Si1 C25 C26 C27 179.7(3) . . . . ?
Si1 C25 C30 C29 179.7(4) . . . . ?
Si1 C31 C32 C33 -177.8(4) . . . . ?
Si1 C31 C36 C35 179.0(4) . . . . ?
Si2 C37 C38 C39 176.4(2) . . . . ?
Si2 C37 C42 C41 -177.5(3) . . . . ?
Si2 C43 C44 C45 -177.3(4) . . . . ?
Si2 C43 C48 C47 177.3(5) . . . . ?
Si2 C49 C50 C51 -179.6(3) . . . . ?
Si2 C49 C54 C53 179.9(3) . . . . ?
Si3 C55 C56 C57 177.4(3) . . . . ?
Si3 C55 C60 C59 -178.3(4) . . . . ?
Si3 C61 C62 C63 -179.1(3) . . . . ?
Si3 C61 C66 C65 179.3(3) . . . . ?
Si3 C67 C68 C69 -176.4(3) . . . . ?
Si3 C67 C72 C71 177.1(3) . . . . ?
Si4 C73 C74 C75 -179.5(4) . . . . ?
Si4 C73 C78 C77 178.7(3) . . . . ?
Si4 C79A C84A C83A -176.4(4) . . . . ?
Si4 C79A C80A C81A 176.6(4) . . . . ?
Si4 C79B C84B C83B -177.8(4) . . . . ?
Si4 C79B C80B C81B 177.9(4) . . . . ?
Si4 C85 C86 C87 -176.0(3) . . . . ?
Si4 C85 C90 C89 175.5(3) . . . . ?
O1 P1 C1A C6A 2.8(3) . . . . ?
O1 P1 C1A C2A -167.7(3) . . . . ?
O1 P1 C1B C2B -119.5(3) . . . . ?
O1 P1 C1B C6B 64.8(3) . . . . ?
O1 P1 C7 C8 21.7(3) . . . . ?
O1 P1 C7 C12 -162.7(3) . . . . ?
O1 P1 C13 C14 55.7(4) . . . . ?
O1 P1 C13 C18 -119.9(3) . . . . ?
O2 Si1 C19 C20 -40.5(4) . . . . ?
O2 Si1 C19 C24 146.9(3) . . . . ?
O2 Si1 C25 C26 -23.6(4) . . . . ?
O2 Si1 C25 C30 154.6(4) . . . . ?
O2 Si1 C31 C32 -30.9(4) . . . . ?
O2 Si1 C31 C36 147.8(3) . . . . ?
O3 Si2 C37 C38 166.9(2) . . . . ?
O3 Si2 C37 C42 -15.7(3) . . . . ?
O3 Si2 C43 C44 -34.4(4) . . . . ?
O3 Si2 C43 C48 148.4(4) . . . . ?
O3 Si2 C49 C50 95.6(3) . . . . ?
O3 Si2 C49 C54 -84.0(3) . . . . ?
O4 Si3 C55 C56 -37.6(3) . . . . ?
O4 Si3 C55 C60 141.2(3) . . . . ?
O4 Si3 C61 C62 116.5(3) . . . . ?
O4 Si3 C61 C66 -62.9(3) . . . . ?
O4 Si3 C67 C68 122.5(3) . . . . ?
O4 Si3 C67 C72 -55.0(3) . . . . ?
O5 Si4 C73 C74 36.4(3) . . . . ?
O5 Si4 C73 C78 -140.9(3) . . . . ?
O5 Si4 C79B C84B -117.6(3) . . . . ?
O5 Si4 C79B C80B 64.6(3) . . . . ?
O5 Si4 C85 C86 -146.7(3) . . . . ?
O5 Si4 C85 C90 37.0(3) . . . . ?
C1A P1 O1 Pr1 -102.8(6) . . . . ?
C1A P1 C7 C8 -102.3(3) . . . . ?
C1A P1 C7 C12 73.3(3) . . . . ?
C1A P1 C13 C14 176.9(3) . . . . ?
C1A P1 C13 C18 1.4(4) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C1B P1 O1 Pr1 -113.0(6) . . . . ?
C1B P1 C7 C8 -95.9(3) . . . . ?
C1B P1 C7 C12 79.8(3) . . . . ?
C1B P1 C13 C14 -179.1(3) . . . . ?
C1B P1 C13 C18 5.3(4) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7 P1 O1 Pr1 134.9(6) . . . . ?
C7 P1 C1A C6A 126.2(2) . . . . ?
C7 P1 C1A C2A -44.4(3) . . . . ?
C7 P1 C1B C2B -1.6(4) . . . . ?
C7 P1 C1B C6B -177.3(3) . . . . ?
C7 P1 C13 C14 -65.8(4) . . . . ?
C7 P1 C13 C18 118.7(3) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C7 0.5(5) . . . . ?
C12 C7 C8 C9 -0.4(5) . . . . ?
C13 P1 O1 Pr1 14.8(7) . . . . ?
C13 P1 C1A C6A -116.9(3) . . . . ?
C13 P1 C1A C2A 72.6(3) . . . . ?
C13 P1 C1B C2B 115.7(3) . . . . ?
C13 P1 C1B C6B -60.1(3) . . . . ?
C13 P1 C7 C8 142.3(3) . . . . ?
C13 P1 C7 C12 -42.0(3) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C14 C13 C18 C17 -1.1(6) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C16 C17 C18 C13 0.5(7) . . . . ?
C18 C13 C14 C15 0.8(7) . . . . ?
C19 Si1 C25 C26 99.5(3) . . . . ?
C19 Si1 C25 C30 -82.3(4) . . . . ?
C19 Si1 C31 C32 -152.9(4) . . . . ?
C19 Si1 C31 C36 25.8(4) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C20 C19 C24 C23 -1.2(7) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C19 1.2(7) . . . . ?
C24 C19 C20 C21 0.2(7) . . . . ?
C25 Si1 C19 C20 -161.5(3) . . . . ?
C25 Si1 C19 C24 25.9(4) . . . . ?
C25 Si1 C31 C32 90.7(4) . . . . ?
C25 Si1 C31 C36 -90.6(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C26 C25 C30 C29 -2.0(7) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C25 1.5(8) . . . . ?
C30 C25 C26 C27 1.4(6) . . . . ?
C31 Si1 C19 C20 81.6(4) . . . . ?
C31 Si1 C19 C24 -91.0(4) . . . . ?
C31 Si1 C25 C26 -147.3(3) . . . . ?
C31 Si1 C25 C30 30.9(4) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C31 C36 C35 -2.3(7) . . . . ?
C32 C33 C34 C35 -5.2(8) . . . . ?
C33 C34 C35 C36 6.4(9) . . . . ?
C34 C35 C36 C31 -2.6(8) . . . . ?
C36 C31 C32 C33 3.4(7) . . . . ?
C37 Si2 O3 Pr1 -52.2(8) . . . . ?
C37 Si2 C43 C44 -155.1(4) . . . . ?
C37 Si2 C43 C48 27.7(5) . . . . ?
C37 Si2 C49 C50 -141.9(3) . . . . ?
C37 Si2 C49 C54 38.5(3) . . . . ?
C37 C38 C39 C40 1.5(5) . . . . ?
C38 C37 C42 C41 0.0(5) . . . . ?
C38 C39 C40 C41 -0.8(5) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C40 C41 C42 C37 0.7(5) . . . . ?
C42 C37 C38 C39 -1.1(5) . . . . ?
C43 Si2 O3 Pr1 -171.8(8) . . . . ?
C43 Si2 C37 C38 -72.6(3) . . . . ?
C43 Si2 C37 C42 104.8(3) . . . . ?
C43 Si2 C49 C50 -25.2(3) . . . . ?
C43 Si2 C49 C54 155.1(3) . . . . ?
C43 C44 C45 C46 -0.4(8) . . . . ?
C44 C43 C48 C47 0.0(8) . . . . ?
C44 C45 C46 C47 0.8(10) . . . . ?
C45 C46 C47 C48 -0.7(10) . . . . ?
C46 C47 C48 C43 0.3(9) . . . . ?
C48 C43 C44 C45 0.0(7) . . . . ?
C49 Si2 O3 Pr1 69.2(8) . . . . ?
C49 Si2 C37 C38 42.7(3) . . . . ?
C49 Si2 C37 C42 -139.9(3) . . . . ?
C49 Si2 C43 C44 88.5(4) . . . . ?
C49 Si2 C43 C48 -88.7(4) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C49 C54 C53 0.3(5) . . . . ?
C50 C51 C52 C53 0.1(6) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C52 C53 C54 C49 -0.4(6) . . . . ?
C54 C49 C50 C51 0.0(5) . . . . ?
C55 Si3 O4 Pr1 121.2(6) . . . . ?
C55 Si3 C61 C62 -5.9(3) . . . . ?
C55 Si3 C61 C66 174.8(3) . . . . ?
C55 Si3 C67 C68 -116.9(3) . . . . ?
C55 Si3 C67 C72 65.6(3) . . . . ?
C55 C56 C57 C58 1.0(6) . . . . ?
C56 C55 C60 C59 0.5(6) . . . . ?
C56 C57 C58 C59 0.4(7) . . . . ?
C57 C58 C59 C60 -1.3(8) . . . . ?
C58 C59 C60 C55 0.9(8) . . . . ?
C60 C55 C56 C57 -1.4(5) . . . . ?
C61 Si3 O4 Pr1 -0.8(7) . . . . ?
C61 Si3 C55 C56 84.4(3) . . . . ?
C61 Si3 C55 C60 -96.8(3) . . . . ?
C61 Si3 C67 C68 2.4(4) . . . . ?
C61 Si3 C67 C72 -175.0(3) . . . . ?
C61 C62 C63 C64 -0.2(6) . . . . ?
C62 C61 C66 C65 -0.1(5) . . . . ?
C62 C63 C64 C65 0.0(6) . . . . ?
C63 C64 C65 C66 0.1(6) . . . . ?
C64 C65 C66 C61 -0.1(6) . . . . ?
C66 C61 C62 C63 0.2(5) . . . . ?
C67 Si3 O4 Pr1 -120.0(6) . . . . ?
C67 Si3 C55 C56 -157.1(3) . . . . ?
C67 Si3 C55 C60 21.6(4) . . . . ?
C67 Si3 C61 C62 -124.0(3) . . . . ?
C67 Si3 C61 C66 56.7(3) . . . . ?
C67 C68 C69 C70 0.0(7) . . . . ?
C68 C67 C72 C71 -0.6(6) . . . . ?
C68 C69 C70 C71 -1.6(8) . . . . ?
C69 C70 C71 C72 2.1(7) . . . . ?
C70 C71 C72 C67 -1.0(6) . . . . ?
C72 C67 C68 C69 1.1(6) . . . . ?
C73 Si4 O5 Pr1 -114.2(8) . . . . ?
C73 Si4 C79B C84B 121.0(3) . . . . ?
C73 Si4 C79B C80B -56.9(3) . . . . ?
C73 Si4 C85 C86 -24.3(3) . . . . ?
C73 Si4 C85 C90 159.4(3) . . . . ?
C73 C74 C75 C76 0.8(8) . . . . ?
C74 C73 C78 C77 1.4(6) . . . . ?
C74 C75 C76 C77 1.4(9) . . . . ?
C75 C76 C77 C78 -2.2(9) . . . . ?
C76 C77 C78 C73 0.8(8) . . . . ?
C78 C73 C74 C75 -2.1(6) . . . . ?
C79A Si4 O5 Pr1 131.6(8) . . . . ?
C79A Si4 C73 C74 157.3(3) . . . . ?
C79A Si4 C73 C78 -20.0(4) . . . . ?
C79A Si4 C85 C86 87.5(3) . . . . ?
C79A Si4 C85 C90 -88.7(3) . . . . ?
C79A C84A C83A C82A 0.0 . . . . ?
C84A C79A C80A C81A 0.0 . . . . ?
C84A C83A C82A C81A 0.0 . . . . ?
C83A C82A C81A C80A 0.0 . . . . ?
C82A C81A C80A C79A 0.0 . . . . ?
C80A C79A C84A C83A 0.0 . . . . ?
C79B Si4 O5 Pr1 123.8(8) . . . . ?
C79B Si4 C73 C74 155.8(3) . . . . ?
C79B Si4 C73 C78 -21.4(4) . . . . ?
C79B Si4 C85 C86 96.9(3) . . . . ?
C79B Si4 C85 C90 -79.3(3) . . . . ?
C79B C84B C83B C82B 0.0 . . . . ?
C84B C79B C80B C81B 0.0 . . . . ?
C84B C83B C82B C81B 0.0 . . . . ?
C83B C82B C81B C80B 0.0 . . . . ?
C82B C81B C80B C79B 0.0 . . . . ?
C80B C79B C84B C83B 0.0 . . . . ?
C85 Si4 O5 Pr1 7.6(9) . . . . ?
C85 Si4 C73 C74 -85.9(3) . . . . ?
C85 Si4 C73 C78 96.9(3) . . . . ?
C85 Si4 C79B C84B 1.0(4) . . . . ?
C85 Si4 C79B C80B -176.9(3) . . . . ?
C85 C86 C87 C88 0.7(5) . . . . ?
C86 C85 C90 C89 -1.0(5) . . . . ?
C86 C87 C88 C89 -1.2(6) . . . . ?
C87 C88 C89 C90 0.6(6) . . . . ?
C88 C89 C90 C85 0.5(6) . . . . ?
C90 C85 C86 C87 0.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.195 0.228 0.199 253.9 51.7 '1 toluene'
2 0.195 0.272 0.699 253.9 51.6 '1 toluene'
3 -0.195 0.728 0.301 253.9 56.0 '1 toluene'
4 -0.195 0.772 0.801 253.9 55.9 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.826
_oxdiff_exptl_absorpt_empirical_full_min 0.656
####################################################################### 
# 
# 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_aw541
_database_code_depnum_ccdc_archive 'CCDC 2104733'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-12-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT973_aw541               
;
PROBLEM: Check Calcd Positive Resid. Density on       Ce1       2.11 eA-3  
RESPONSE: This sort of residual density is quite common in structures
          containing Cerium atom. Absorption correction was applied
		  and this residual density is not certainly due to wrongly
		  assigned atom types or caused by unaccounted for twinning.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H76 Ce O6 Si4, C4 H8 O, 2[C4 H8 O]'
_chemical_formula_sum            'C84 H84 Ce O7 Si4'
_chemical_formula_weight         1457.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H100 Ce O9 Si4'
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'
Ce Ce -1.8482 9.6596 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.5246(6)
_cell_length_b                   23.1693(9)
_cell_length_c                   21.7608(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.951(4)
_cell_angle_gamma                90
_cell_volume                     8286.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      70.8280
_cell_measurement_theta_min      3.6620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.180
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0374
0 -1 2 0.0426
2 1 0 0.0329
2 1 -1 0.0381
-1 0 -2 0.0569
-2 -1 0 0.0543
-1 -1 2 0.0498
1 0 2 0.0348
1 -2 -1 0.1638
1 -2 -2 0.1487
-1 1 2 0.1136
0 0 1 0.0457
0 0 -1 0.0815
2 2 -1 0.0366
1 1 -2 0.0462

_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.0001 -2.0000 0.0008 0.0406 0.1518
0.0000 -1.0001 2.0000 -0.0008 -0.0406 -0.1518
2.0000 1.0000 -0.0000 -0.1949 -0.0335 0.0207
2.0000 1.0001 -1.0000 -0.1791 -0.0418 0.0897
-1.0000 0.0001 -2.0000 0.1137 0.0287 0.1344
-2.0000 -1.0000 0.0000 0.1949 0.0335 -0.0207
-1.0000 -1.0001 2.0000 0.0812 0.0047 -0.1552
1.0000 -0.0001 2.0000 -0.1137 -0.0287 -0.1344
1.0000 -2.0000 -1.0001 -0.0043 -0.1679 0.0444
1.0000 -1.9999 -2.0000 0.0115 -0.1762 0.1133
-1.0000 0.9999 2.0000 0.0194 0.1191 -0.1273
0.0000 -0.0001 1.0000 -0.0159 0.0083 -0.0689
-0.0000 0.0001 -1.0000 0.0159 -0.0083 0.0689
2.0000 2.0001 -1.0000 -0.2100 0.0154 0.1036
1.0000 1.0001 -2.0000 -0.0812 -0.0047 0.1552

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30120
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.554
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -10.00   1.00   10.00    --  -43.01 -77.00-120.00   86
  2  ω   -117.00 -87.00   1.00   10.00    --  -43.01 -99.00 -30.00   30
  3  ω   -111.00 -79.00   1.00   10.00    --  -43.01 -99.00   0.00   32
  4  ω   -123.00 -98.00   1.00   10.00    --  -43.01 -99.00 -60.00   25
  5  ω    -70.00  27.00   1.00   10.00    --  -43.01  57.00  30.00   97
  6  ω     23.00  85.00   1.00   10.00    --   43.01-125.00-180.00   62
  7  ω     82.00 169.00   1.00   40.00    --  103.80  45.00   0.00   87
  8  ω     42.00 110.00   1.00   40.00    --  103.80-111.00 -90.00   68
  9  ω     23.00 145.00   1.00   40.00    --  103.80 -15.00-180.00  122
 10  ω     34.00 126.00   1.00   40.00    --  103.80 -30.00  60.00   92
 11  ω     34.00 124.00   1.00   40.00    --  103.80 -30.00 -30.00   90
 12  ω     32.00  73.00   1.00   40.00    --  103.80 -94.00 -60.00   41
 13  ω     83.00 112.00   1.00   40.00    --  103.80-111.00-180.00   29
 14  ω     42.00 103.00   1.00   40.00    --  103.80-111.00 120.00   61
 15  ω     86.00 112.00   1.00   40.00    --  103.80-111.00  30.00   26
 16  ω     36.00  63.00   1.00   40.00    --  103.80-111.00  30.00   27
 17  ω     42.00 131.00   1.00   40.00    --  103.80 -77.00 -60.00   89
 18  ω     51.00 131.00   1.00   40.00    --  103.80 -61.00  90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0820052000
_diffrn_orient_matrix_UB_12      -0.0309137000
_diffrn_orient_matrix_UB_13      -0.0158626000
_diffrn_orient_matrix_UB_21      -0.0453069000
_diffrn_orient_matrix_UB_22      0.0571539000
_diffrn_orient_matrix_UB_23      0.0083015000
_diffrn_orient_matrix_UB_31      0.0033987000
_diffrn_orient_matrix_UB_32      0.0139456000
_diffrn_orient_matrix_UB_33      -0.0689126000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6071
_reflns_number_total             8133
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8133
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      0.991
_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)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim C42 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C42(H42A,
 H42B), C41(H41A,H41B)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C30(H30), C17(H17), C12(H12), C16(H16), C6(H6), C36(H36), C26(H26),
 C5(H5), C8(H8), C29(H29), C27(H27), C28(H28), C2(H2), C4(H4), C24(H24),
 C15(H15), C14(H14), C11(H11), C9(H9), C35(H35), C20(H20), C3(H3), C10(H10),
 C34(H34), C32(H32), C22(H22), C23(H23), C21(H21), C33(H33)
;
_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
Ce1 Ce 0.500000 0.22890(2) 0.250000 0.02382(13) Uani 1 2 d S T P . .
Si1 Si 0.33468(8) 0.11814(6) 0.23883(7) 0.0256(3) Uani 1 1 d . . . . .
Si2 Si 0.49233(8) 0.26667(6) 0.41758(6) 0.0274(3) Uani 1 1 d . . . . .
O2 O 0.4992(2) 0.24810(17) 0.34679(17) 0.0329(8) Uani 1 1 d . . . . .
O1 O 0.4053(2) 0.16747(15) 0.24230(17) 0.0281(8) Uani 1 1 d . . . . .
O3 O 0.6049(3) 0.30710(18) 0.2572(2) 0.0427(10) Uani 1 1 d . . . . .
C25 C 0.5198(3) 0.2041(2) 0.4704(3) 0.0292(11) Uani 1 1 d . . . . .
C13 C 0.3321(3) 0.0845(2) 0.3171(3) 0.0277(11) Uani 1 1 d . . . . .
C7 C 0.2336(3) 0.1533(2) 0.2152(3) 0.0308(11) Uani 1 1 d . . . . .
C18 C 0.3704(3) 0.1095(2) 0.3699(3) 0.0314(12) Uani 1 1 d . . . . .
H18 H 0.399921 0.144315 0.366374 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5030(3) 0.2044(2) 0.5321(3) 0.0341(12) Uani 1 1 d . . . . .
H30 H 0.474343 0.236150 0.546937 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3553(3) 0.0609(2) 0.1821(3) 0.0297(11) Uani 1 1 d . . . . .
C17 C 0.3673(3) 0.0853(3) 0.4280(3) 0.0347(12) Uani 1 1 d . . . . .
H17 H 0.394259 0.103601 0.463512 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1835(3) 0.1708(3) 0.2586(3) 0.0360(12) Uani 1 1 d . . . . .
H12 H 0.196912 0.160596 0.300763 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3248(3) 0.0347(2) 0.4341(3) 0.0353(12) Uani 1 1 d . . . . .
H16 H 0.320910 0.018533 0.473738 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2944(4) 0.0231(3) 0.1563(3) 0.0382(13) Uani 1 1 d . . . . .
H6 H 0.240137 0.028439 0.165979 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3856(3) 0.2903(2) 0.4282(3) 0.0319(12) Uani 1 1 d . . . . .
C31 C 0.5679(4) 0.3245(3) 0.4428(3) 0.0373(13) Uani 1 1 d . . . . .
C36 C 0.6467(4) 0.3088(3) 0.4651(3) 0.0427(14) Uani 1 1 d . . . . .
H36 H 0.660532 0.269005 0.467063 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5618(3) 0.1559(2) 0.4509(3) 0.0321(12) Uani 1 1 d . . . . .
H26 H 0.574305 0.154030 0.409293 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3110(4) -0.0215(3) 0.1174(3) 0.0431(14) Uani 1 1 d . . . . .
H5 H 0.268610 -0.046481 0.100837 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2117(4) 0.1676(3) 0.1541(3) 0.0413(14) Uani 1 1 d . . . . .
H8 H 0.244790 0.155177 0.123363 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5270(4) 0.1597(3) 0.5722(3) 0.0410(14) Uani 1 1 d . . . . .
H29 H 0.515180 0.160904 0.613937 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5855(4) 0.1112(3) 0.4906(3) 0.0411(14) Uani 1 1 d . . . . .
H27 H 0.613715 0.079071 0.476004 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5687(4) 0.1128(3) 0.5503(3) 0.0409(14) Uani 1 1 d . . . . .
H28 H 0.585458 0.081949 0.577426 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4340(3) 0.0509(2) 0.1662(3) 0.0340(12) Uani 1 1 d . . . . .
H2 H 0.477127 0.074957 0.183449 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3898(4) -0.0296(3) 0.1026(3) 0.0455(15) Uani 1 1 d . . . . .
H4 H 0.401857 -0.060428 0.076226 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3203(4) 0.2708(3) 0.3879(3) 0.0427(14) Uani 1 1 d . . . . .
H24 H 0.330335 0.247865 0.353304 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2881(4) 0.0080(3) 0.3819(3) 0.0452(15) Uani 1 1 d . . . . .
H15 H 0.260241 -0.027515 0.385539 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2915(4) 0.0324(3) 0.3242(3) 0.0419(14) Uani 1 1 d . . . . .
H14 H 0.265844 0.013404 0.288690 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1140(4) 0.2030(3) 0.2419(3) 0.0490(16) Uani 1 1 d . . . . .
H11 H 0.080333 0.214993 0.272361 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1423(4) 0.1998(3) 0.1368(3) 0.0524(17) Uani 1 1 d . . . . .
H9 H 0.128068 0.209522 0.094669 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7056(5) 0.3491(3) 0.4846(3) 0.0558(19) Uani 1 1 d . . . . .
H35 H 0.758940 0.336813 0.499297 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3690(4) 0.3246(3) 0.4779(3) 0.0467(15) Uani 1 1 d . . . . .
H20 H 0.412759 0.338669 0.505624 0.056 Uiso 1 1 calc R U . . .
C3 C 0.4510(4) 0.0076(3) 0.1267(3) 0.0412(14) Uani 1 1 d . . . . .
H3 H 0.504773 0.003001 0.115634 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0940(4) 0.2174(3) 0.1812(3) 0.0486(16) Uani 1 1 d . . . . .
H10 H 0.046622 0.239769 0.169676 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6870(5) 0.4060(3) 0.4826(4) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.727127 0.433619 0.496895 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5516(5) 0.3829(3) 0.4400(4) 0.0529(17) Uani 1 1 d . . . . .
H32 H 0.499078 0.395803 0.423873 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6048(5) 0.3625(3) 0.2254(4) 0.0555(18) Uani 1 1 d . . . . .
H40A H 0.558854 0.386817 0.235775 0.067 Uiso 1 1 calc R U . . .
H40B H 0.600577 0.356982 0.180075 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6795(4) 0.3014(3) 0.2985(3) 0.0475(16) Uani 1 1 d . . . . .
H37A H 0.719928 0.277923 0.278979 0.057 Uiso 1 1 calc R U . . .
H37B H 0.668520 0.282741 0.337683 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2262(4) 0.3186(3) 0.4467(4) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.171863 0.328601 0.452793 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2406(4) 0.2845(3) 0.3974(4) 0.0547(18) Uani 1 1 d . . . . .
H23 H 0.196510 0.270306 0.370092 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2895(4) 0.3386(3) 0.4877(4) 0.0569(19) Uani 1 1 d . . . . .
H21 H 0.278875 0.361652 0.522109 0.068 Uiso 1 1 calc R U . . .
C38 C 0.7101(5) 0.3619(4) 0.3099(4) 0.065(2) Uani 1 1 d . . . . .
H38A H 0.683418 0.380750 0.343324 0.079 Uiso 1 1 calc R U . . .
H38B H 0.769806 0.362681 0.320496 0.079 Uiso 1 1 calc R U . . .
C33 C 0.6113(6) 0.4237(3) 0.4604(4) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.598636 0.463658 0.458624 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6862(6) 0.3899(4) 0.2490(5) 0.090(3) Uani 1 1 d . . . . .
H39A H 0.727425 0.382427 0.219997 0.109 Uiso 1 1 calc R U . . .
H39B H 0.680327 0.432124 0.253835 0.109 Uiso 1 1 calc R U . . .
C42 C 0.0439(4) 0.4153(3) 0.2419(3) 0.0445(14) Uani 1 1 d . U . . .
H42A H 0.046546 0.422543 0.197319 0.053 Uiso 1 1 calc R U . . .
H42B H 0.077214 0.444482 0.266234 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0710(5) 0.3551(3) 0.2594(5) 0.0647(19) Uani 1 1 d . U . . .
H41A H 0.112652 0.341599 0.233140 0.078 Uiso 1 1 calc R U . . .
H41B H 0.094248 0.353574 0.303207 0.078 Uiso 1 1 calc R U . . .
O4 O 0.000000 0.3204(3) 0.250000 0.084(2) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O2 2.154(4) 2_655 ?
Ce1 O2 2.154(4) . ?
Ce1 O1 2.109(3) . ?
Ce1 O1 2.109(3) 2_655 ?
Ce1 O3 2.501(4) . ?
Ce1 O3 2.501(4) 2_655 ?
Si1 O1 1.630(3) . ?
Si1 C13 1.878(6) . ?
Si1 C7 1.881(5) . ?
Si1 C1 1.868(6) . ?
Si2 O2 1.615(4) . ?
Si2 C25 1.876(6) . ?
Si2 C19 1.884(5) . ?
Si2 C31 1.875(6) . ?
O3 C40 1.458(8) . ?
O3 C37 1.453(8) . ?
C25 C30 1.399(8) . ?
C25 C26 1.404(7) . ?
C13 C18 1.380(8) . ?
C13 C14 1.397(8) . ?
C7 C12 1.380(8) . ?
C7 C8 1.383(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(9) . ?
C1 C6 1.406(8) . ?
C1 C2 1.399(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.382(8) . ?
C19 C24 1.393(9) . ?
C19 C20 1.393(8) . ?
C31 C36 1.391(9) . ?
C31 C32 1.379(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.395(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.359(10) . ?
C28 H28 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.370(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(9) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.368(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.353(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(9) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.358(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.528(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.503(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(12) . ?
C22 C21 1.383(12) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.492(14) . ?
C33 H33 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 C42 1.529(12) 2 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.502(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O4 1.419(9) . ?

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
O2 Ce1 O2 156.2(2) . 2_655 ?
O2 Ce1 O3 82.15(14) . . ?
O2 Ce1 O3 80.63(14) 2_655 . ?
O2 Ce1 O3 82.15(14) 2_655 2_655 ?
O2 Ce1 O3 80.64(14) . 2_655 ?
O1 Ce1 O2 97.88(14) 2_655 2_655 ?
O1 Ce1 O2 97.88(14) . . ?
O1 Ce1 O2 98.14(14) . 2_655 ?
O1 Ce1 O2 98.14(14) 2_655 . ?
O1 Ce1 O1 95.11(19) 2_655 . ?
O1 Ce1 O3 88.86(14) . 2_655 ?
O1 Ce1 O3 88.86(14) 2_655 . ?
O1 Ce1 O3 175.97(14) 2_655 2_655 ?
O1 Ce1 O3 175.97(14) . . ?
O3 Ce1 O3 87.2(2) 2_655 . ?
O1 Si1 C13 109.4(2) . . ?
O1 Si1 C7 108.7(2) . . ?
O1 Si1 C1 110.5(2) . . ?
C13 Si1 C7 108.9(2) . . ?
C1 Si1 C13 109.2(2) . . ?
C1 Si1 C7 110.2(2) . . ?
O2 Si2 C25 110.0(2) . . ?
O2 Si2 C19 110.7(2) . . ?
O2 Si2 C31 111.1(2) . . ?
C25 Si2 C19 108.6(2) . . ?
C31 Si2 C25 105.2(3) . . ?
C31 Si2 C19 111.1(3) . . ?
Si2 O2 Ce1 174.9(2) . . ?
Si1 O1 Ce1 177.3(2) . . ?
C40 O3 Ce1 129.8(4) . . ?
C37 O3 Ce1 120.7(4) . . ?
C37 O3 C40 109.4(5) . . ?
C30 C25 Si2 121.6(4) . . ?
C30 C25 C26 116.5(5) . . ?
C26 C25 Si2 121.7(4) . . ?
C18 C13 Si1 122.0(4) . . ?
C18 C13 C14 117.1(5) . . ?
C14 C13 Si1 120.9(4) . . ?
C12 C7 Si1 121.3(4) . . ?
C12 C7 C8 118.3(5) . . ?
C8 C7 Si1 120.2(4) . . ?
C13 C18 H18 118.9 . . ?
C13 C18 C17 122.1(5) . . ?
C17 C18 H18 118.9 . . ?
C25 C30 H30 119.0 . . ?
C29 C30 C25 121.9(5) . . ?
C29 C30 H30 119.0 . . ?
C6 C1 Si1 122.2(4) . . ?
C2 C1 Si1 121.2(4) . . ?
C2 C1 C6 116.4(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C7 C12 H12 119.4 . . ?
C7 C12 C11 121.2(6) . . ?
C11 C12 H12 119.4 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 H16 120.4 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.1(6) . . ?
C5 C6 H6 119.0 . . ?
C24 C19 Si2 120.2(4) . . ?
C20 C19 Si2 121.5(5) . . ?
C20 C19 C24 118.2(5) . . ?
C36 C31 Si2 119.1(5) . . ?
C32 C31 Si2 124.6(5) . . ?
C32 C31 C36 116.3(6) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.3(7) . . ?
C35 C36 H36 118.9 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.1 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.1(5) . . ?
C28 C29 H29 120.4 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(6) . . ?
C27 C28 H28 119.8 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.1(6) . . ?
C3 C2 H2 118.9 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C3 C4 H4 120.2 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(6) . . ?
C23 C24 H24 119.5 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35 120.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(7) . . ?
C21 C20 H20 119.4 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.1(6) . . ?
C33 C34 H34 119.9 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
O3 C40 H40A 110.9 . . ?
O3 C40 H40B 110.9 . . ?
O3 C40 C39 104.4(6) . . ?
H40A C40 H40B 108.9 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
O3 C37 H37A 110.7 . . ?
O3 C37 H37B 110.7 . . ?
O3 C37 C38 105.4(6) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.1(6) . . ?
C21 C22 H22 119.4 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.4(7) . . ?
C22 C23 H23 120.3 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(7) . . ?
C22 C21 H21 120.5 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.3 . . ?
C39 C38 C37 101.8(7) . . ?
C39 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C38 C39 C40 105.1(7) . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C42 C42 H42A 111.4 2 . ?
C42 C42 H42B 111.4 2 . ?
H42A C42 H42B 109.3 . . ?
C41 C42 C42 101.9(4) . 2 ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.8 . . ?
O4 C41 C42 105.6(6) . . ?
O4 C41 H41A 110.6 . . ?
O4 C41 H41B 110.6 . . ?
C41 O4 C41 111.1(8) 2 . ?

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
Ce1 O3 C40 C39 -179.2(5) . . . . ?
Ce1 O3 C37 C38 -158.2(4) . . . . ?
Si1 C13 C18 C17 178.7(4) . . . . ?
Si1 C13 C14 C15 -178.8(5) . . . . ?
Si1 C7 C12 C11 171.9(5) . . . . ?
Si1 C7 C8 C9 -172.0(5) . . . . ?
Si1 C1 C6 C5 -175.8(5) . . . . ?
Si1 C1 C2 C3 177.3(5) . . . . ?
Si2 C25 C30 C29 -176.5(4) . . . . ?
Si2 C25 C26 C27 176.8(4) . . . . ?
Si2 C19 C24 C23 175.5(5) . . . . ?
Si2 C19 C20 C21 -175.6(6) . . . . ?
Si2 C31 C36 C35 -179.9(5) . . . . ?
Si2 C31 C32 C33 179.3(6) . . . . ?
O2 Si2 C25 C30 -166.6(4) . . . . ?
O2 Si2 C25 C26 16.7(5) . . . . ?
O2 Si2 C19 C24 24.1(6) . . . . ?
O2 Si2 C19 C20 -159.6(5) . . . . ?
O2 Si2 C31 C36 -85.3(5) . . . . ?
O2 Si2 C31 C32 93.5(6) . . . . ?
O1 Si1 C13 C18 14.8(5) . . . . ?
O1 Si1 C13 C14 -164.5(4) . . . . ?
O1 Si1 C7 C12 -95.2(5) . . . . ?
O1 Si1 C7 C8 78.0(5) . . . . ?
O1 Si1 C1 C6 -160.8(5) . . . . ?
O1 Si1 C1 C2 23.7(5) . . . . ?
O3 C40 C39 C38 -23.7(10) . . . . ?
O3 C37 C38 C39 -35.1(8) . . . . ?
C25 Si2 C19 C24 -96.8(5) . . . . ?
C25 Si2 C19 C20 79.5(6) . . . . ?
C25 Si2 C31 C36 33.7(5) . . . . ?
C25 Si2 C31 C32 -147.5(6) . . . . ?
C25 C30 C29 C28 -0.3(9) . . . . ?
C25 C26 C27 C28 -0.2(9) . . . . ?
C13 Si1 C7 C12 23.9(5) . . . . ?
C13 Si1 C7 C8 -162.9(5) . . . . ?
C13 Si1 C1 C6 78.9(5) . . . . ?
C13 Si1 C1 C2 -96.7(5) . . . . ?
C13 C18 C17 C16 0.1(8) . . . . ?
C7 Si1 C13 C18 -103.9(5) . . . . ?
C7 Si1 C13 C14 76.8(5) . . . . ?
C7 Si1 C1 C6 -40.7(5) . . . . ?
C7 Si1 C1 C2 143.8(4) . . . . ?
C7 C12 C11 C10 0.5(11) . . . . ?
C7 C8 C9 C10 -0.4(11) . . . . ?
C18 C13 C14 C15 1.9(9) . . . . ?
C18 C17 C16 C15 1.9(9) . . . . ?
C30 C25 C26 C27 -0.1(8) . . . . ?
C30 C29 C28 C27 0.0(9) . . . . ?
C1 Si1 C13 C18 135.8(4) . . . . ?
C1 Si1 C13 C14 -43.5(5) . . . . ?
C1 Si1 C7 C12 143.6(5) . . . . ?
C1 Si1 C7 C8 -43.2(5) . . . . ?
C1 C6 C5 C4 -0.3(10) . . . . ?
C1 C2 C3 C4 -2.5(9) . . . . ?
C17 C16 C15 C14 -2.0(10) . . . . ?
C12 C7 C8 C9 1.4(10) . . . . ?
C12 C11 C10 C9 0.5(12) . . . . ?
C16 C15 C14 C13 0.1(11) . . . . ?
C6 C1 C2 C3 1.4(8) . . . . ?
C6 C5 C4 C3 -0.6(10) . . . . ?
C19 Si2 C25 C30 -45.3(5) . . . . ?
C19 Si2 C25 C26 138.0(4) . . . . ?
C19 Si2 C31 C36 151.0(5) . . . . ?
C19 Si2 C31 C32 -30.2(7) . . . . ?
C19 C24 C23 C22 1.3(11) . . . . ?
C19 C20 C21 C22 -0.8(11) . . . . ?
C31 Si2 C25 C30 73.8(5) . . . . ?
C31 Si2 C25 C26 -103.0(5) . . . . ?
C31 Si2 C19 C24 147.9(5) . . . . ?
C31 Si2 C19 C20 -35.8(6) . . . . ?
C31 C36 C35 C34 0.5(11) . . . . ?
C31 C32 C33 C34 1.0(13) . . . . ?
C36 C31 C32 C33 -1.9(11) . . . . ?
C36 C35 C34 C33 -1.4(12) . . . . ?
C26 C25 C30 C29 0.4(8) . . . . ?
C26 C27 C28 C29 0.3(9) . . . . ?
C5 C4 C3 C2 2.0(9) . . . . ?
C8 C7 C12 C11 -1.4(9) . . . . ?
C8 C9 C10 C11 -0.5(12) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
C24 C19 C20 C21 0.8(10) . . . . ?
C14 C13 C18 C17 -2.0(8) . . . . ?
C35 C34 C33 C32 0.7(13) . . . . ?
C20 C19 C24 C23 -1.0(10) . . . . ?
C32 C31 C36 C35 1.2(10) . . . . ?
C40 O3 C37 C38 21.2(7) . . . . ?
C37 O3 C40 C39 1.4(8) . . . . ?
C37 C38 C39 C40 35.8(9) . . . . ?
C23 C22 C21 C20 1.1(12) . . . . ?
C21 C22 C23 C24 -1.3(12) . . . . ?
C42 C42 C41 O4 30.4(9) 2 . . . ?
C42 C41 O4 C41 -12.1(4) . . . 2 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.587 704.3 147.2 '4 THF'
2 0.000 0.500 0.000 7.2 0.0 ?
3 0.000 0.500 0.500 7.2 0.0 ?
4 0.500 0.500 -0.729 704.3 147.2 '4 THF'
5 0.500 0.000 0.000 7.2 0.0 ?
6 0.500 0.000 0.500 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.323
_oxdiff_exptl_absorpt_empirical_full_min 0.306
####################################################################### 
# 
# 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_aw826-2
_database_code_depnum_ccdc_archive 'CCDC 2104729'
loop_
_audit_author_name
_audit_author_address
'Marinella Mazzanti' EPFL
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H76 Ce K O6 Si4, 2(C7 H8)'
_chemical_formula_sum            'C94 H92 Ce K O6 Si4'
_chemical_formula_weight         1609.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C94 H92 O6 Si4 K1 Ce1'
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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   15.5527(9)
_cell_length_b                   26.7995(12)
_cell_length_c                   38.849(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16192.4(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.7300
_cell_measurement_theta_min      3.2380
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.376
_exptl_absorpt_coefficient_mu    5.796
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0313
0 -1 2 0.0568
7 -10 -10 0.0569
-7 9 12 0.0858
0 15 -14 0.0446
6 12 -8 0.0679
-6 13 -5 0.0679
-6 -12 8 0.0627
0 -16 8 0.0573
0 14 14 0.0686
0 -14 -14 0.0414
0 0 25 0.0692
0 0 -25 0.0370
-3 9 20 0.0777
-5 -1 22 0.0771
6 13 8 0.0772
1 17 2 0.0580
-6 -13 -8 0.0620
-3 -2 -24 0.0451

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0008 -1.9973 0.0706 0.0174 -0.0657
-0.0000 -1.0008 1.9973 -0.0706 -0.0174 0.0657
7.3029 -9.9346 -9.8275 0.6289 0.1862 0.7548
-7.3089 8.9823 11.5678 -0.6902 -0.2044 -0.6941
0.2260 14.5881 -13.7042 0.4522 0.3872 -0.8035
6.3619 12.4345 -7.5882 0.4059 0.8525 -0.3294
-6.3757 13.0597 -4.9489 -0.0590 -0.1224 -0.9907
-6.3472 -12.4550 7.5948 -0.4056 -0.8519 0.3312
0.0089 -16.4701 8.0994 -0.2241 -0.4717 0.8528
0.0781 14.3377 14.2996 -0.6104 0.5782 -0.5414
-0.0363 -14.3888 -14.1924 0.6077 -0.5757 0.5470
0.3989 0.1375 25.1914 -0.9426 0.2260 0.2460
-0.3149 -0.3704 -25.1942 0.9462 -0.2268 -0.2307
-3.0174 9.3410 19.9076 -0.8856 0.2120 -0.4132
-5.1471 -1.1458 21.6200 -0.9586 -0.2844 -0.0119
6.1026 12.8235 7.6001 -0.1781 0.9588 -0.2213
1.1074 17.2474 1.7973 -0.1225 0.6603 -0.7409
-6.1102 -12.8103 -7.6088 0.1782 -0.9591 0.2202
-3.3516 -1.5246 -23.6820 0.8085 -0.4948 -0.3187

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1776
_diffrn_reflns_av_unetI/netI     0.1639
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            54117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.602
_diffrn_reflns_theta_min         3.298
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   9.00   1.00   15.00    --   43.13 -79.00-171.00   30
  2  ω     38.00 130.00   1.00   60.00    --  103.80 -46.00  24.00   92
  3  ω    126.00 170.00   1.00   60.00    --  103.80  79.00 -47.00   44
  4  ω     51.00 114.00   1.00   60.00    --  103.80 -79.00-171.00   63
  5  ω     50.00  76.00   1.00   60.00    --  103.80-108.00 -59.00   26
  6  ω   -106.00 -20.00   1.00   15.00    --  -43.13 -57.00 -60.00   86
  7  ω      8.00  62.00   1.00   15.00    --   43.13 -99.00  30.00   54
  8  ω    153.00 178.00   1.00   60.00    --  103.80 111.00-180.00   25
  9  ω    142.00 167.00   1.00   60.00    --  103.80 111.00   0.00   25
 10  ω    105.00 133.00   1.00   60.00    --  103.80 111.00-180.00   28
 11  ω     27.00 102.00   1.00   60.00    --  103.80-111.00  30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284168000
_diffrn_orient_matrix_UB_12      -0.0049868000
_diffrn_orient_matrix_UB_13      -0.0378386000
_diffrn_orient_matrix_UB_21      0.0796865000
_diffrn_orient_matrix_UB_22      0.0323841000
_diffrn_orient_matrix_UB_23      0.0075313000
_diffrn_orient_matrix_UB_31      0.0515096000
_diffrn_orient_matrix_UB_32      -0.0472248000
_diffrn_orient_matrix_UB_33      0.0092080000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8219
_reflns_number_total             15729
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         15729
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      0.974
_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)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C95-C101 = C94-C88
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C88 \\sim C93 \\sim C92 \\sim C91 \\sim C90 \\sim C89 \\sim C94 \\sim C95 \\sim
C100 \\sim C99 \\sim C98 \\sim C97 \\sim C96 \\sim C101: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C95)=Sof(C100)=Sof(H100)=Sof(C99)=Sof(H99)=Sof(C98)=Sof(H98)=Sof(C97)=
 Sof(H97)=Sof(C96)=Sof(H96)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(1)
 Sof(C88)=Sof(C93)=Sof(H93)=Sof(C92)=Sof(H92)=Sof(C91)=Sof(H91)=Sof(C90)=
 Sof(H90)=Sof(C89)=Sof(H89)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C82(H82), C83(H83),
  C84(H84), C85(H85), C86(H86), C93(H93), C92(H92), C91(H91), C90(H90),
 C89(H89), C100(H100), C99(H99), C98(H98), C97(H97), C96(H96)
5.c Fitted hexagon refined as free rotating group:
 C88(C93,C92,C91,C90,C89), C95(C100,C99,C98,C97,C96)
5.d Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C94(H94A,H94B,H94C), C101(H10A,H10B,H10C)
;
_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
Ce1 Ce 0.52597(2) 0.68663(2) 0.62846(2) 0.02318(10) Uani 1 1 d . . . . .
K1 K 0.54004(11) 0.55144(6) 0.62634(5) 0.0363(4) Uani 1 1 d . . . . .
Si1 Si 0.65137(13) 0.80945(8) 0.62410(5) 0.0282(4) Uani 1 1 d . . . . .
Si2 Si 0.67365(14) 0.61438(8) 0.68893(5) 0.0274(4) Uani 1 1 d . . . . .
Si3 Si 0.63545(14) 0.63100(8) 0.54878(5) 0.0266(4) Uani 1 1 d . . . . .
Si4 Si 0.32696(13) 0.60029(7) 0.62540(5) 0.0263(4) Uani 1 1 d . . . . .
O1 O 0.5934(4) 0.76232(19) 0.63368(13) 0.0319(12) Uani 1 1 d . . . . .
O2 O 0.6125(4) 0.6322(2) 0.65756(13) 0.0304(12) Uani 1 1 d . . . . .
O3 O 0.5780(4) 0.6548(2) 0.57853(14) 0.0349(13) Uani 1 1 d . . . . .
O4 O 0.4203(3) 0.62402(18) 0.63109(14) 0.0284(11) Uani 1 1 d . . . . .
O5 O 0.4182(4) 0.7380(2) 0.59166(14) 0.0344(13) Uani 1 1 d . . . . .
O6 O 0.4429(4) 0.7168(2) 0.68284(15) 0.0408(14) Uani 1 1 d . . . . .
C1 C 0.6545(5) 0.8188(3) 0.5755(2) 0.0324(17) Uani 1 1 d . . . . .
C2 C 0.6041(7) 0.7892(3) 0.5542(2) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.564694 0.766438 0.564366 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6094(7) 0.7916(4) 0.5192(2) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.574305 0.770461 0.505493 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6648(6) 0.8243(4) 0.5036(2) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.667860 0.826157 0.479248 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7162(6) 0.8546(4) 0.5238(2) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.754831 0.877330 0.513205 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7119(6) 0.8520(4) 0.5598(3) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.747664 0.872731 0.573560 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7661(5) 0.8003(3) 0.63940(19) 0.0287(17) Uani 1 1 d . . . . .
C8 C 0.7968(6) 0.7542(3) 0.6500(2) 0.0355(19) Uani 1 1 d . . . . .
H8 H 0.759084 0.726356 0.649435 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8804(6) 0.7473(3) 0.6615(2) 0.042(2) Uani 1 1 d . . . . .
H9 H 0.899580 0.715398 0.668830 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9353(6) 0.7880(4) 0.6621(2) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.992704 0.783844 0.669867 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9078(6) 0.8343(4) 0.6515(3) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.946119 0.861921 0.651558 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8236(6) 0.8401(3) 0.6408(2) 0.0347(18) Uani 1 1 d . . . . .
H12 H 0.804353 0.872359 0.634090 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6166(5) 0.8691(3) 0.6452(2) 0.0279(16) Uani 1 1 d . . . . .
C14 C 0.6017(6) 0.9137(3) 0.6286(3) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.603599 0.914308 0.604179 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5839(7) 0.9583(4) 0.6462(3) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.574926 0.988311 0.633630 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5795(7) 0.9586(4) 0.6816(3) 0.054(3) Uani 1 1 d . . . . .
H16 H 0.567039 0.988558 0.693636 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5934(8) 0.9150(4) 0.6991(3) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.589578 0.914449 0.723458 0.076 Uiso 1 1 calc R U . . .
C18 C 0.6131(8) 0.8715(4) 0.6812(3) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.624756 0.842055 0.694013 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6618(6) 0.6555(3) 0.7276(2) 0.0320(18) Uani 1 1 d . . . . .
C20 C 0.6631(5) 0.6391(3) 0.76108(19) 0.0311(17) Uani 1 1 d . . . . .
H20 H 0.668205 0.604291 0.765310 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6574(6) 0.6712(3) 0.7889(2) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.656998 0.658450 0.811749 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6523(7) 0.7223(3) 0.7831(2) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.649566 0.744953 0.801843 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6513(7) 0.7396(3) 0.7499(3) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.647236 0.774513 0.745899 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6560(7) 0.7075(3) 0.7223(2) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.655289 0.720413 0.699477 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7904(5) 0.6137(3) 0.67628(19) 0.0287(17) Uani 1 1 d . . . . .
C26 C 0.8137(6) 0.6209(3) 0.6414(2) 0.0358(19) Uani 1 1 d . . . . .
H26 H 0.770571 0.626398 0.624460 0.043 Uiso 1 1 calc R U . . .
C27 C 0.8997(6) 0.6199(4) 0.6320(2) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.914443 0.625083 0.608546 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9638(6) 0.6119(3) 0.6553(2) 0.0394(19) Uani 1 1 d . . . . .
H28 H 1.022252 0.611146 0.648124 0.047 Uiso 1 1 calc R U . . .
C29 C 0.9419(6) 0.6046(3) 0.6900(2) 0.042(2) Uani 1 1 d . . . . .
H29 H 0.985341 0.598646 0.706713 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8558(6) 0.6062(3) 0.6998(2) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.841574 0.602089 0.723371 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6461(5) 0.5477(3) 0.6997(2) 0.0318(18) Uani 1 1 d . . . . .
C32 C 0.6951(6) 0.5076(3) 0.6870(2) 0.039(2) Uani 1 1 d . . . . .
H32 H 0.746135 0.514851 0.674480 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6726(7) 0.4588(3) 0.6917(3) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.706974 0.432837 0.682300 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5983(7) 0.4473(4) 0.7105(3) 0.054(3) Uani 1 1 d . . . . .
H34 H 0.582326 0.413501 0.714040 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5491(7) 0.4846(4) 0.7237(3) 0.054(3) Uani 1 1 d . . . . .
H35 H 0.498760 0.476742 0.736452 0.064 Uiso 1 1 calc R U . . .
C36 C 0.5725(6) 0.5347(3) 0.7186(2) 0.040(2) Uani 1 1 d . . . . .
H36 H 0.537757 0.560334 0.728147 0.048 Uiso 1 1 calc R U . . .
C37 C 0.7488(5) 0.6566(3) 0.5481(2) 0.0331(18) Uani 1 1 d . . . . .
C38 C 0.8170(6) 0.6349(3) 0.5300(2) 0.0348(19) Uani 1 1 d . . . . .
H38 H 0.808308 0.603348 0.519371 0.042 Uiso 1 1 calc R U . . .
C39 C 0.8966(6) 0.6575(3) 0.5271(2) 0.040(2) Uani 1 1 d . . . . .
H39 H 0.941496 0.642172 0.514292 0.048 Uiso 1 1 calc R U . . .
C40 C 0.9095(6) 0.7033(4) 0.5434(2) 0.041(2) Uani 1 1 d . . . . .
H40 H 0.963489 0.719630 0.541305 0.049 Uiso 1 1 calc R U . . .
C41 C 0.8452(6) 0.7251(4) 0.5623(2) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.854931 0.756068 0.573524 0.052 Uiso 1 1 calc R U . . .
C42 C 0.7650(5) 0.7014(3) 0.5650(2) 0.0322(18) Uani 1 1 d . . . . .
H42 H 0.721011 0.716188 0.578514 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6400(5) 0.5609(3) 0.5562(2) 0.0316(17) Uani 1 1 d . . . . .
C44 C 0.5712(5) 0.5300(3) 0.5460(2) 0.0341(18) Uani 1 1 d . . . . .
H44 H 0.527676 0.543402 0.531594 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5651(6) 0.4801(3) 0.5565(2) 0.0374(19) Uani 1 1 d . . . . .
H45 H 0.517370 0.460342 0.549673 0.045 Uiso 1 1 calc R U . . .
C46 C 0.6290(7) 0.4601(3) 0.5768(3) 0.046(2) Uani 1 1 d . . . . .
H46 H 0.625535 0.426317 0.583945 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6988(6) 0.4894(3) 0.5868(2) 0.040(2) Uani 1 1 d . . . . .
H47 H 0.742573 0.475315 0.600836 0.048 Uiso 1 1 calc R U . . .
C48 C 0.7049(6) 0.5395(3) 0.5764(2) 0.0369(19) Uani 1 1 d . . . . .
H48 H 0.753256 0.558894 0.583038 0.044 Uiso 1 1 calc R U . . .
C49 C 0.5872(5) 0.6434(3) 0.50509(19) 0.0264(16) Uani 1 1 d . . . . .
C50 C 0.6387(6) 0.6583(3) 0.4768(2) 0.0357(19) Uani 1 1 d . . . . .
H50 H 0.699255 0.660841 0.479648 0.043 Uiso 1 1 calc R U . . .
C51 C 0.6020(6) 0.6694(3) 0.4448(2) 0.040(2) Uani 1 1 d . . . . .
H51 H 0.637485 0.679067 0.426076 0.048 Uiso 1 1 calc R U . . .
C52 C 0.5132(6) 0.6661(3) 0.4405(2) 0.040(2) Uani 1 1 d . . . . .
H52 H 0.487857 0.673238 0.418759 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4620(6) 0.6522(3) 0.4682(2) 0.039(2) Uani 1 1 d . . . . .
H53 H 0.401298 0.650633 0.465685 0.047 Uiso 1 1 calc R U . . .
C54 C 0.4991(5) 0.6408(3) 0.4994(2) 0.0341(19) Uani 1 1 d . . . . .
H54 H 0.462960 0.630683 0.517887 0.041 Uiso 1 1 calc R U . . .
C55 C 0.3282(5) 0.5520(3) 0.5900(2) 0.0342(18) Uani 1 1 d . . . . .
C56 C 0.3290(6) 0.5650(3) 0.5554(2) 0.0351(19) Uani 1 1 d . . . . .
H56 H 0.327346 0.599385 0.549435 0.042 Uiso 1 1 calc R U . . .
C57 C 0.3320(6) 0.5300(4) 0.5290(2) 0.044(2) Uani 1 1 d . . . . .
H57 H 0.332763 0.540483 0.505647 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3339(7) 0.4799(3) 0.5371(2) 0.043(2) Uani 1 1 d . . . . .
H58 H 0.333955 0.455425 0.519373 0.052 Uiso 1 1 calc R U . . .
C59 C 0.3359(7) 0.4657(4) 0.5718(3) 0.050(3) Uani 1 1 d . . . . .
H59 H 0.340437 0.431417 0.577728 0.060 Uiso 1 1 calc R U . . .
C60 C 0.3312(6) 0.5011(3) 0.5975(2) 0.040(2) Uani 1 1 d . . . . .
H60 H 0.330068 0.490561 0.620814 0.047 Uiso 1 1 calc R U . . .
C61 C 0.2423(5) 0.6473(3) 0.61432(19) 0.0293(17) Uani 1 1 d . . . . .
C62 C 0.2427(5) 0.6951(3) 0.6290(2) 0.0363(18) Uani 1 1 d . . . . .
H62 H 0.290567 0.705079 0.642550 0.044 Uiso 1 1 calc R U . . .
C63 C 0.1745(7) 0.7283(3) 0.6242(2) 0.044(2) Uani 1 1 d . . . . .
H63 H 0.176495 0.760590 0.634271 0.052 Uiso 1 1 calc R U . . .
C64 C 0.1047(7) 0.7140(4) 0.6050(2) 0.050(3) Uani 1 1 d . . . . .
H64 H 0.057934 0.736349 0.601859 0.059 Uiso 1 1 calc R U . . .
C65 C 0.1024(6) 0.6674(4) 0.5903(3) 0.046(2) Uani 1 1 d . . . . .
H65 H 0.053624 0.657541 0.577186 0.055 Uiso 1 1 calc R U . . .
C66 C 0.1701(6) 0.6349(3) 0.5943(2) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.168048 0.603223 0.583323 0.047 Uiso 1 1 calc R U . . .
C67 C 0.2890(5) 0.5653(3) 0.6641(2) 0.0299(17) Uani 1 1 d . . . . .
C68 C 0.2035(6) 0.5466(3) 0.6658(2) 0.0343(19) Uani 1 1 d . . . . .
H68 H 0.163933 0.554662 0.648028 0.041 Uiso 1 1 calc R U . . .
C69 C 0.1771(7) 0.5166(3) 0.6933(2) 0.046(2) Uani 1 1 d . . . . .
H69 H 0.120278 0.503539 0.693891 0.055 Uiso 1 1 calc R U . . .
C70 C 0.2341(7) 0.5060(3) 0.7197(2) 0.044(2) Uani 1 1 d . . . . .
H70 H 0.215906 0.485867 0.738514 0.053 Uiso 1 1 calc R U . . .
C71 C 0.3163(7) 0.5241(3) 0.7191(2) 0.045(2) Uani 1 1 d . . . . .
H71 H 0.355232 0.516515 0.737179 0.053 Uiso 1 1 calc R U . . .
C72 C 0.3423(6) 0.5535(3) 0.6917(2) 0.0344(18) Uani 1 1 d . . . . .
H72 H 0.399251 0.566291 0.691777 0.041 Uiso 1 1 calc R U . . .
C73 C 0.3861(6) 0.7211(3) 0.5585(2) 0.0362(19) Uani 1 1 d . . . . .
H73A H 0.359650 0.687670 0.560665 0.043 Uiso 1 1 calc R U . . .
H73B H 0.433342 0.719367 0.541503 0.043 Uiso 1 1 calc R U . . .
C74 C 0.3200(6) 0.7591(3) 0.5476(2) 0.043(2) Uani 1 1 d . . . . .
H74A H 0.262623 0.751158 0.557252 0.052 Uiso 1 1 calc R U . . .
H74B H 0.315857 0.761299 0.522264 0.052 Uiso 1 1 calc R U . . .
C75 C 0.3565(7) 0.8072(3) 0.5632(2) 0.042(2) Uani 1 1 d . . . . .
H75A H 0.310867 0.832467 0.566612 0.051 Uiso 1 1 calc R U . . .
H75B H 0.402308 0.821422 0.548485 0.051 Uiso 1 1 calc R U . . .
C76 C 0.3925(6) 0.7888(3) 0.5976(2) 0.0356(19) Uani 1 1 d . . . . .
H76A H 0.442277 0.809274 0.604801 0.043 Uiso 1 1 calc R U . . .
H76B H 0.347939 0.790409 0.615806 0.043 Uiso 1 1 calc R U . . .
C77 C 0.4120(7) 0.6824(3) 0.7089(2) 0.045(2) Uani 1 1 d . . . . .
H77A H 0.452095 0.653901 0.711447 0.054 Uiso 1 1 calc R U . . .
H77B H 0.354568 0.669356 0.702677 0.054 Uiso 1 1 calc R U . . .
C78 C 0.4074(9) 0.7118(4) 0.7419(3) 0.064(3) Uani 1 1 d . . . . .
H78A H 0.353403 0.704512 0.754423 0.077 Uiso 1 1 calc R U . . .
H78B H 0.456752 0.703863 0.757032 0.077 Uiso 1 1 calc R U . . .
C79 C 0.4101(11) 0.7647(4) 0.7309(3) 0.077(4) Uani 1 1 d . . . . .
H79A H 0.353715 0.780617 0.735169 0.092 Uiso 1 1 calc R U . . .
H79B H 0.454278 0.782860 0.744273 0.092 Uiso 1 1 calc R U . . .
C80 C 0.4303(11) 0.7669(4) 0.6950(3) 0.080(5) Uani 1 1 d . . . . .
H80A H 0.483110 0.786818 0.691315 0.095 Uiso 1 1 calc R U . . .
H80B H 0.382621 0.782931 0.682169 0.095 Uiso 1 1 calc R U . . .
C81 C 0.5570(8) 0.9804(4) 0.5379(3) 0.058(3) Uani 1 1 d . . . . .
C82 C 0.4998(9) 0.9411(5) 0.5399(3) 0.069(3) Uani 1 1 d . . . . .
H82 H 0.509977 0.911550 0.526999 0.083 Uiso 1 1 calc R U . . .
C83 C 0.4283(10) 0.9445(6) 0.5604(4) 0.095(5) Uani 1 1 d . . . . .
H83 H 0.390585 0.916700 0.561835 0.115 Uiso 1 1 calc R U . . .
C84 C 0.4093(9) 0.9865(5) 0.5789(4) 0.079(4) Uani 1 1 d . . . . .
H84 H 0.357936 0.988408 0.592082 0.095 Uiso 1 1 calc R U . . .
C85 C 0.4666(8) 1.0266(4) 0.5780(3) 0.068(3) Uani 1 1 d . . . . .
H85 H 0.456469 1.055931 0.591147 0.082 Uiso 1 1 calc R U . . .
C86 C 0.5387(7) 1.0222(4) 0.5574(3) 0.062(3) Uani 1 1 d . . . . .
H86 H 0.577756 1.049370 0.556602 0.075 Uiso 1 1 calc R U . . .
C87 C 0.6346(8) 0.9783(5) 0.5148(4) 0.077(4) Uani 1 1 d . . . . .
H87A H 0.616054 0.973536 0.490898 0.115 Uiso 1 1 calc R U . . .
H87B H 0.671531 0.950460 0.521724 0.115 Uiso 1 1 calc R U . . .
H87C H 0.666802 1.009657 0.516653 0.115 Uiso 1 1 calc R U . . .
C88 C 0.2977(9) 0.8861(6) 0.6664(4) 0.065(4) Uani 0.541(13) 1 d DG U P A 1
C93 C 0.2242(12) 0.8786(6) 0.6467(4) 0.079(5) Uani 0.541(13) 1 d G U P A 1
H93 H 0.226585 0.881945 0.622408 0.095 Uiso 0.541(13) 1 calc R U P A 1
C92 C 0.1471(9) 0.8661(6) 0.6627(5) 0.084(5) Uani 0.541(13) 1 d G U P A 1
H92 H 0.096811 0.861007 0.649245 0.101 Uiso 0.541(13) 1 calc R U P A 1
C91 C 0.1436(10) 0.8612(6) 0.6983(5) 0.090(6) Uani 0.541(13) 1 d G U P A 1
H91 H 0.090873 0.852716 0.709159 0.108 Uiso 0.541(13) 1 calc R U P A 1
C90 C 0.2171(13) 0.8687(6) 0.7179(4) 0.076(5) Uani 0.541(13) 1 d G U P A 1
H90 H 0.214709 0.865362 0.742236 0.092 Uiso 0.541(13) 1 calc R U P A 1
C89 C 0.2942(10) 0.8812(6) 0.7020(4) 0.066(4) Uani 0.541(13) 1 d G U P A 1
H89 H 0.344484 0.886300 0.715400 0.079 Uiso 0.541(13) 1 calc R U P A 1
C94 C 0.3754(15) 0.9010(9) 0.6468(7) 0.078(7) Uani 0.541(13) 1 d D U P A 1
H94A H 0.387016 0.876288 0.628787 0.118 Uiso 0.541(13) 1 calc R U P A 1
H94B H 0.424749 0.902948 0.662410 0.118 Uiso 0.541(13) 1 calc R U P A 1
H94C H 0.365816 0.933737 0.636159 0.118 Uiso 0.541(13) 1 calc R U P A 1
C95 C 0.1970(10) 0.8745(7) 0.6909(6) 0.075(4) Uani 0.459(13) 1 d DG U P A 2
C100 C 0.2690(14) 0.8750(7) 0.7121(4) 0.068(5) Uani 0.459(13) 1 d G U P A 2
H100 H 0.262758 0.869712 0.736132 0.081 Uiso 0.459(13) 1 calc R U P A 2
C99 C 0.3500(11) 0.8832(7) 0.6981(5) 0.069(5) Uani 0.459(13) 1 d G U P A 2
H99 H 0.399189 0.883577 0.712608 0.083 Uiso 0.459(13) 1 calc R U P A 2
C98 C 0.3591(10) 0.8910(7) 0.6629(5) 0.068(5) Uani 0.459(13) 1 d G U P A 2
H98 H 0.414484 0.896605 0.653365 0.081 Uiso 0.459(13) 1 calc R U P A 2
C97 C 0.2871(14) 0.8905(7) 0.6417(4) 0.072(5) Uani 0.459(13) 1 d G U P A 2
H97 H 0.293349 0.895768 0.617645 0.087 Uiso 0.459(13) 1 calc R U P A 2
C96 C 0.2061(11) 0.8822(7) 0.6557(5) 0.074(5) Uani 0.459(13) 1 d G U P A 2
H96 H 0.156917 0.881903 0.641168 0.088 Uiso 0.459(13) 1 calc R U P A 2
C101 C 0.1117(17) 0.8692(13) 0.7082(10) 0.098(9) Uani 0.459(13) 1 d D U P A 2
H10A H 0.100561 0.833903 0.712939 0.147 Uiso 0.459(13) 1 calc R U P A 2
H10B H 0.066560 0.882442 0.693178 0.147 Uiso 0.459(13) 1 calc R U P A 2
H10C H 0.112196 0.887897 0.729906 0.147 Uiso 0.459(13) 1 calc R U P A 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
Ce1 K1 3.6305(16) . ?
Ce1 O1 2.292(5) . ?
Ce1 O2 2.284(5) . ?
Ce1 O3 2.268(5) . ?
Ce1 O4 2.351(5) . ?
Ce1 O5 2.598(6) . ?
Ce1 O6 2.605(6) . ?
K1 Si2 3.616(3) . ?
K1 Si4 3.563(3) . ?
K1 O2 2.724(6) . ?
K1 O3 3.386(6) . ?
K1 O4 2.699(5) . ?
K1 C31 3.296(8) . ?
K1 C43 3.147(8) . ?
K1 C44 3.210(8) . ?
K1 C45 3.342(9) . ?
K1 C46 3.407(9) . ?
K1 C47 3.350(9) . ?
K1 C48 3.232(9) . ?
Si1 O1 1.596(6) . ?
Si1 C1 1.907(9) . ?
Si1 C7 1.896(9) . ?
Si1 C13 1.876(8) . ?
Si2 O2 1.618(5) . ?
Si2 C19 1.874(8) . ?
Si2 C25 1.882(8) . ?
Si2 C31 1.885(9) . ?
Si3 O3 1.594(6) . ?
Si3 C37 1.893(8) . ?
Si3 C43 1.902(8) . ?
Si3 C49 1.886(8) . ?
Si4 O4 1.600(5) . ?
Si4 C55 1.890(9) . ?
Si4 C61 1.873(8) . ?
Si4 C67 1.870(8) . ?
O5 C73 1.453(10) . ?
O5 C76 1.436(9) . ?
O6 C77 1.453(10) . ?
O6 C80 1.436(11) . ?
C1 C2 1.387(12) . ?
C1 C6 1.400(12) . ?
C2 C3 1.364(13) . ?
C3 C4 1.369(14) . ?
C4 C5 1.384(14) . ?
C5 C6 1.402(13) . ?
C7 C8 1.387(11) . ?
C7 C12 1.394(12) . ?
C8 C9 1.387(12) . ?
C9 C10 1.384(14) . ?
C10 C11 1.376(14) . ?
C11 C12 1.383(13) . ?
C13 C14 1.379(12) . ?
C13 C18 1.400(13) . ?
C14 C15 1.404(14) . ?
C15 C16 1.376(16) . ?
C16 C17 1.369(16) . ?
C17 C18 1.391(14) . ?
C19 C20 1.372(11) . ?
C19 C24 1.412(12) . ?
C20 C21 1.385(12) . ?
C21 C22 1.391(13) . ?
C22 C23 1.368(13) . ?
C23 C24 1.379(13) . ?
C25 C26 1.417(11) . ?
C25 C30 1.381(12) . ?
C26 C27 1.386(13) . ?
C27 C28 1.363(13) . ?
C28 C29 1.407(13) . ?
C29 C30 1.391(13) . ?
C31 C32 1.407(12) . ?
C31 C36 1.403(13) . ?
C32 C33 1.368(13) . ?
C33 C34 1.401(15) . ?
C34 C35 1.358(15) . ?
C35 C36 1.406(13) . ?
C37 C38 1.399(12) . ?
C37 C42 1.390(12) . ?
C38 C39 1.383(13) . ?
C39 C40 1.396(13) . ?
C40 C41 1.371(13) . ?
C41 C42 1.404(12) . ?
C43 C44 1.410(12) . ?
C43 C48 1.401(12) . ?
C44 C45 1.399(12) . ?
C45 C46 1.377(14) . ?
C46 C47 1.394(14) . ?
C47 C48 1.406(13) . ?
C49 C50 1.417(11) . ?
C49 C54 1.389(12) . ?
C50 C51 1.401(12) . ?
C51 C52 1.394(13) . ?
C52 C53 1.392(13) . ?
C53 C54 1.377(12) . ?
C55 C56 1.389(11) . ?
C55 C60 1.396(12) . ?
C56 C57 1.389(12) . ?
C57 C58 1.378(14) . ?
C58 C59 1.404(14) . ?
C59 C60 1.376(12) . ?
C61 C62 1.400(11) . ?
C61 C66 1.406(12) . ?
C62 C63 1.397(12) . ?
C63 C64 1.373(15) . ?
C64 C65 1.374(15) . ?
C65 C66 1.376(12) . ?
C67 C68 1.422(12) . ?
C67 C72 1.390(12) . ?
C68 C69 1.401(12) . ?
C69 C70 1.386(15) . ?
C70 C71 1.368(15) . ?
C71 C72 1.383(12) . ?
C73 C74 1.506(12) . ?
C74 C75 1.532(12) . ?
C75 C76 1.533(12) . ?
C77 C78 1.505(13) . ?
C78 C79 1.480(16) . ?
C79 C80 1.432(15) . ?
C81 C82 1.382(17) . ?
C81 C86 1.381(16) . ?
C81 C87 1.506(17) . ?
C82 C83 1.371(19) . ?
C83 C84 1.368(19) . ?
C84 C85 1.397(18) . ?
C85 C86 1.382(17) . ?
C88 C93 1.3900 . ?
C88 C89 1.3900 . ?
C88 C94 1.483(17) . ?
C93 C92 1.3900 . ?
C92 C91 1.3900 . ?
C91 C90 1.3900 . ?
C90 C89 1.3900 . ?
C95 C100 1.3900 . ?
C95 C96 1.3900 . ?
C95 C101 1.494(19) . ?
C100 C99 1.3900 . ?
C99 C98 1.3900 . ?
C98 C97 1.3900 . ?
C97 C96 1.3900 . ?

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 Ce1 K1 149.04(15) . . ?
O1 Ce1 O4 161.33(19) . . ?
O1 Ce1 O5 82.77(18) . . ?
O1 Ce1 O6 83.12(19) . . ?
O2 Ce1 K1 48.56(14) . . ?
O2 Ce1 O1 104.62(19) . . ?
O2 Ce1 O4 86.24(19) . . ?
O2 Ce1 O5 172.31(18) . . ?
O2 Ce1 O6 95.13(19) . . ?
O3 Ce1 K1 65.39(15) . . ?
O3 Ce1 O1 104.2(2) . . ?
O3 Ce1 O2 88.4(2) . . ?
O3 Ce1 O4 91.02(19) . . ?
O3 Ce1 O5 87.7(2) . . ?
O3 Ce1 O6 170.8(2) . . ?
O4 Ce1 K1 48.00(12) . . ?
O4 Ce1 O5 87.22(18) . . ?
O4 Ce1 O6 80.78(19) . . ?
O5 Ce1 K1 123.75(13) . . ?
O5 Ce1 O6 87.80(19) . . ?
O6 Ce1 K1 111.00(13) . . ?
Si4 K1 Si2 111.72(6) . . ?
O2 K1 Si2 24.84(11) . . ?
O2 K1 Si4 95.59(13) . . ?
O2 K1 O3 61.48(14) . . ?
O2 K1 C31 55.39(19) . . ?
O2 K1 C43 96.73(19) . . ?
O2 K1 C44 120.8(2) . . ?
O2 K1 C45 140.1(2) . . ?
O2 K1 C46 130.8(2) . . ?
O2 K1 C47 107.1(2) . . ?
O2 K1 C48 91.0(2) . . ?
O3 K1 Si2 83.52(11) . . ?
O3 K1 Si4 81.72(11) . . ?
O3 K1 C46 101.92(19) . . ?
O4 K1 Si2 90.83(13) . . ?
O4 K1 Si4 25.08(11) . . ?
O4 K1 O2 71.50(17) . . ?
O4 K1 O3 64.43(15) . . ?
O4 K1 C31 107.95(19) . . ?
O4 K1 C43 110.0(2) . . ?
O4 K1 C44 107.4(2) . . ?
O4 K1 C45 123.2(2) . . ?
O4 K1 C46 146.7(2) . . ?
O4 K1 C47 153.9(2) . . ?
O4 K1 C48 131.3(2) . . ?
C31 K1 Si2 31.21(15) . . ?
C31 K1 Si4 119.06(16) . . ?
C31 K1 O3 114.34(18) . . ?
C31 K1 C45 128.8(2) . . ?
C31 K1 C46 105.3(2) . . ?
C31 K1 C47 90.7(2) . . ?
C43 K1 Si2 105.11(17) . . ?
C43 K1 Si4 114.89(17) . . ?
C43 K1 O3 51.19(18) . . ?
C43 K1 C31 120.3(2) . . ?
C43 K1 C44 25.6(2) . . ?
C43 K1 C45 44.4(2) . . ?
C43 K1 C46 50.8(2) . . ?
C43 K1 C47 43.9(2) . . ?
C43 K1 C48 25.3(2) . . ?
C44 K1 Si2 130.57(17) . . ?
C44 K1 Si4 101.33(16) . . ?
C44 K1 O3 65.61(18) . . ?
C44 K1 C31 139.5(2) . . ?
C44 K1 C45 24.6(2) . . ?
C44 K1 C46 42.3(2) . . ?
C44 K1 C47 49.8(2) . . ?
C44 K1 C48 43.8(2) . . ?
C45 K1 Si2 138.23(18) . . ?
C45 K1 Si4 108.06(17) . . ?
C45 K1 O3 90.11(18) . . ?
C45 K1 C46 23.5(2) . . ?
C45 K1 C47 42.1(2) . . ?
C46 K1 Si2 118.8(2) . . ?
C46 K1 Si4 129.5(2) . . ?
C47 K1 Si2 96.68(17) . . ?
C47 K1 Si4 149.68(17) . . ?
C47 K1 O3 91.50(19) . . ?
C47 K1 C46 23.8(2) . . ?
C48 K1 Si2 89.66(17) . . ?
C48 K1 Si4 140.19(17) . . ?
C48 K1 O3 67.26(19) . . ?
C48 K1 C31 96.9(2) . . ?
C48 K1 C45 50.4(2) . . ?
C48 K1 C46 42.9(2) . . ?
C48 K1 C47 24.6(2) . . ?
O1 Si1 C1 110.4(3) . . ?
O1 Si1 C7 110.9(3) . . ?
O1 Si1 C13 114.1(3) . . ?
C7 Si1 C1 107.7(3) . . ?
C13 Si1 C1 109.2(3) . . ?
C13 Si1 C7 104.1(3) . . ?
O2 Si2 K1 45.0(2) . . ?
O2 Si2 C19 111.9(3) . . ?
O2 Si2 C25 112.0(3) . . ?
O2 Si2 C31 108.3(3) . . ?
C19 Si2 K1 139.3(3) . . ?
C19 Si2 C25 108.1(4) . . ?
C19 Si2 C31 110.9(4) . . ?
C25 Si2 K1 112.0(2) . . ?
C25 Si2 C31 105.5(4) . . ?
C31 Si2 K1 65.0(2) . . ?
O3 Si3 C37 112.8(4) . . ?
O3 Si3 C43 107.8(3) . . ?
O3 Si3 C49 111.1(3) . . ?
C37 Si3 C43 109.0(4) . . ?
C49 Si3 C37 107.1(4) . . ?
C49 Si3 C43 109.0(4) . . ?
O4 Si4 K1 45.64(18) . . ?
O4 Si4 C55 111.3(3) . . ?
O4 Si4 C61 113.7(3) . . ?
O4 Si4 C67 112.0(3) . . ?
C55 Si4 K1 75.3(3) . . ?
C61 Si4 K1 154.6(3) . . ?
C61 Si4 C55 107.5(4) . . ?
C67 Si4 K1 95.8(3) . . ?
C67 Si4 C55 104.2(4) . . ?
C67 Si4 C61 107.5(4) . . ?
Si1 O1 Ce1 159.7(3) . . ?
Ce1 O2 K1 92.50(18) . . ?
Si2 O2 Ce1 155.1(3) . . ?
Si2 O2 K1 110.1(3) . . ?
Ce1 O3 K1 77.09(15) . . ?
Si3 O3 Ce1 166.0(4) . . ?
Si3 O3 K1 99.7(3) . . ?
Ce1 O4 K1 91.65(16) . . ?
Si4 O4 Ce1 155.8(3) . . ?
Si4 O4 K1 109.3(2) . . ?
C73 O5 Ce1 122.9(5) . . ?
C76 O5 Ce1 126.4(5) . . ?
C76 O5 C73 110.0(6) . . ?
C77 O6 Ce1 122.2(5) . . ?
C80 O6 Ce1 128.6(6) . . ?
C80 O6 C77 108.7(7) . . ?
C2 C1 Si1 120.0(6) . . ?
C2 C1 C6 117.8(8) . . ?
C6 C1 Si1 122.0(7) . . ?
C3 C2 C1 122.1(9) . . ?
C2 C3 C4 120.6(9) . . ?
C3 C4 C5 119.3(8) . . ?
C4 C5 C6 120.6(9) . . ?
C1 C6 C5 119.6(9) . . ?
C8 C7 Si1 122.1(6) . . ?
C8 C7 C12 116.7(8) . . ?
C12 C7 Si1 121.1(6) . . ?
C7 C8 C9 122.5(9) . . ?
C10 C9 C8 118.6(8) . . ?
C11 C10 C9 121.0(9) . . ?
C10 C11 C12 119.1(9) . . ?
C11 C12 C7 122.2(8) . . ?
C14 C13 Si1 125.6(7) . . ?
C14 C13 C18 114.9(8) . . ?
C18 C13 Si1 119.2(6) . . ?
C13 C14 C15 123.0(9) . . ?
C16 C15 C14 120.0(9) . . ?
C17 C16 C15 118.9(10) . . ?
C16 C17 C18 120.2(11) . . ?
C17 C18 C13 123.0(10) . . ?
C20 C19 Si2 124.8(6) . . ?
C20 C19 C24 117.3(8) . . ?
C24 C19 Si2 117.9(6) . . ?
C19 C20 C21 122.6(8) . . ?
C20 C21 C22 119.2(8) . . ?
C23 C22 C21 119.3(9) . . ?
C22 C23 C24 121.4(9) . . ?
C23 C24 C19 120.2(8) . . ?
C26 C25 Si2 119.7(6) . . ?
C30 C25 Si2 122.7(6) . . ?
C30 C25 C26 117.7(8) . . ?
C27 C26 C25 119.6(8) . . ?
C28 C27 C26 122.4(8) . . ?
C27 C28 C29 118.7(9) . . ?
C30 C29 C28 119.4(9) . . ?
C25 C30 C29 122.2(8) . . ?
Si2 C31 K1 83.8(3) . . ?
C32 C31 K1 89.4(5) . . ?
C32 C31 Si2 121.5(7) . . ?
C36 C31 K1 92.9(5) . . ?
C36 C31 Si2 122.5(6) . . ?
C36 C31 C32 115.9(8) . . ?
C33 C32 C31 123.0(9) . . ?
C32 C33 C34 119.4(10) . . ?
C35 C34 C33 120.0(9) . . ?
C34 C35 C36 120.2(10) . . ?
C31 C36 C35 121.5(9) . . ?
C38 C37 Si3 124.2(7) . . ?
C42 C37 Si3 118.4(6) . . ?
C42 C37 C38 117.4(8) . . ?
C39 C38 C37 122.5(8) . . ?
C38 C39 C40 118.5(8) . . ?
C41 C40 C39 120.8(9) . . ?
C40 C41 C42 119.7(9) . . ?
C37 C42 C41 121.1(8) . . ?
Si3 C43 K1 101.1(3) . . ?
C44 C43 K1 79.7(5) . . ?
C44 C43 Si3 120.7(6) . . ?
C48 C43 K1 80.7(5) . . ?
C48 C43 Si3 121.1(7) . . ?
C48 C43 C44 117.6(8) . . ?
C43 C44 K1 74.7(5) . . ?
C45 C44 K1 83.0(5) . . ?
C45 C44 C43 122.1(8) . . ?
C44 C45 K1 72.4(5) . . ?
C46 C45 K1 80.9(5) . . ?
C46 C45 C44 119.2(9) . . ?
C45 C46 K1 75.6(5) . . ?
C45 C46 C47 120.2(8) . . ?
C47 C46 K1 75.8(5) . . ?
C46 C47 K1 80.4(5) . . ?
C46 C47 C48 120.6(8) . . ?
C48 C47 K1 73.0(5) . . ?
C43 C48 K1 73.9(5) . . ?
C43 C48 C47 120.2(9) . . ?
C47 C48 K1 82.4(5) . . ?
C50 C49 Si3 121.5(6) . . ?
C54 C49 Si3 121.7(6) . . ?
C54 C49 C50 116.7(8) . . ?
C51 C50 C49 121.1(9) . . ?
C52 C51 C50 119.9(8) . . ?
C53 C52 C51 119.3(8) . . ?
C54 C53 C52 120.2(9) . . ?
C53 C54 C49 122.8(8) . . ?
C56 C55 Si4 122.2(7) . . ?
C56 C55 C60 116.6(8) . . ?
C60 C55 Si4 121.2(6) . . ?
C55 C56 C57 122.9(8) . . ?
C58 C57 C56 119.4(8) . . ?
C57 C58 C59 118.9(9) . . ?
C60 C59 C58 120.6(9) . . ?
C59 C60 C55 121.6(8) . . ?
C62 C61 Si4 121.2(6) . . ?
C62 C61 C66 116.5(8) . . ?
C66 C61 Si4 121.9(6) . . ?
C63 C62 C61 121.6(8) . . ?
C64 C63 C62 119.7(9) . . ?
C63 C64 C65 120.1(9) . . ?
C64 C65 C66 120.5(9) . . ?
C65 C66 C61 121.6(9) . . ?
C68 C67 Si4 120.5(6) . . ?
C72 C67 Si4 123.1(7) . . ?
C72 C67 C68 116.3(8) . . ?
C69 C68 C67 120.8(9) . . ?
C70 C69 C68 119.7(9) . . ?
C71 C70 C69 120.8(8) . . ?
C70 C71 C72 119.3(9) . . ?
C71 C72 C67 123.2(9) . . ?
O5 C73 C74 105.8(7) . . ?
C73 C74 C75 101.8(7) . . ?
C74 C75 C76 102.0(7) . . ?
O5 C76 C75 105.4(7) . . ?
O6 C77 C78 106.1(7) . . ?
C79 C78 C77 104.7(8) . . ?
C80 C79 C78 109.2(9) . . ?
C79 C80 O6 108.1(9) . . ?
C82 C81 C87 121.4(11) . . ?
C86 C81 C82 117.0(11) . . ?
C86 C81 C87 121.5(11) . . ?
C83 C82 C81 120.2(12) . . ?
C84 C83 C82 122.4(13) . . ?
C83 C84 C85 118.8(13) . . ?
C86 C85 C84 117.7(11) . . ?
C81 C86 C85 123.7(11) . . ?
C93 C88 C89 120.0 . . ?
C93 C88 C94 115.3(17) . . ?
C89 C88 C94 124.7(17) . . ?
C92 C93 C88 120.0 . . ?
C93 C92 C91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C91 C90 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C100 C95 C96 120.0 . . ?
C100 C95 C101 117(2) . . ?
C96 C95 C101 123(2) . . ?
C95 C100 C99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C97 C98 C99 120.0 . . ?
C98 C97 C96 120.0 . . ?
C97 C96 C95 120.0 . . ?

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
Ce1 O5 C73 C74 174.9(5) . . . . ?
Ce1 O5 C76 C75 160.0(5) . . . . ?
Ce1 O6 C77 C78 153.6(7) . . . . ?
Ce1 O6 C80 C79 -158.8(9) . . . . ?
K1 Si2 O2 Ce1 154.5(9) . . . . ?
K1 Si2 C19 C20 96.9(8) . . . . ?
K1 Si2 C19 C24 -87.0(9) . . . . ?
K1 Si2 C25 C26 39.9(7) . . . . ?
K1 Si2 C25 C30 -140.0(7) . . . . ?
K1 Si2 C31 C32 85.5(7) . . . . ?
K1 Si2 C31 C36 -89.5(7) . . . . ?
K1 Si4 O4 Ce1 148.4(9) . . . . ?
K1 Si4 C55 C56 -106.2(8) . . . . ?
K1 Si4 C55 C60 71.6(7) . . . . ?
K1 Si4 C61 C62 -67.4(9) . . . . ?
K1 Si4 C61 C66 120.3(7) . . . . ?
K1 Si4 C67 C68 -143.5(6) . . . . ?
K1 Si4 C67 C72 32.8(7) . . . . ?
K1 C31 C32 C33 -91.6(9) . . . . ?
K1 C31 C36 C35 89.6(10) . . . . ?
K1 C43 C44 C45 -71.3(8) . . . . ?
K1 C43 C48 C47 70.9(7) . . . . ?
K1 C44 C45 C46 -68.5(8) . . . . ?
K1 C45 C46 C47 -63.7(8) . . . . ?
K1 C46 C47 C48 -63.6(8) . . . . ?
K1 C47 C48 C43 -66.4(7) . . . . ?
Si1 C1 C2 C3 -174.5(8) . . . . ?
Si1 C1 C6 C5 175.0(8) . . . . ?
Si1 C7 C8 C9 -179.5(7) . . . . ?
Si1 C7 C12 C11 -179.4(7) . . . . ?
Si1 C13 C14 C15 -173.6(8) . . . . ?
Si1 C13 C18 C17 175.8(10) . . . . ?
Si2 C19 C20 C21 177.5(7) . . . . ?
Si2 C19 C24 C23 -176.9(8) . . . . ?
Si2 C25 C26 C27 -179.4(7) . . . . ?
Si2 C25 C30 C29 178.5(7) . . . . ?
Si2 C31 C32 C33 -173.9(7) . . . . ?
Si2 C31 C36 C35 174.2(8) . . . . ?
Si3 C37 C38 C39 172.9(7) . . . . ?
Si3 C37 C42 C41 -173.0(7) . . . . ?
Si3 C43 C44 K1 -96.9(5) . . . . ?
Si3 C43 C44 C45 -168.2(7) . . . . ?
Si3 C43 C48 K1 97.4(5) . . . . ?
Si3 C43 C48 C47 168.3(6) . . . . ?
Si3 C49 C50 C51 -177.4(7) . . . . ?
Si3 C49 C54 C53 176.5(6) . . . . ?
Si4 C55 C56 C57 178.3(7) . . . . ?
Si4 C55 C60 C59 -177.1(8) . . . . ?
Si4 C61 C62 C63 -172.1(7) . . . . ?
Si4 C61 C66 C65 170.8(7) . . . . ?
Si4 C67 C68 C69 174.2(6) . . . . ?
Si4 C67 C72 C71 -174.4(7) . . . . ?
O1 Si1 C7 C8 13.5(8) . . . . ?
O1 Si1 C7 C12 -165.9(6) . . . . ?
O1 Si1 C13 C14 -128.6(8) . . . . ?
O1 Si1 C13 C18 58.4(9) . . . . ?
O2 Si2 C19 C20 142.4(7) . . . . ?
O2 Si2 C19 C24 -41.4(9) . . . . ?
O2 Si2 C25 C26 -8.9(8) . . . . ?
O2 Si2 C25 C30 171.2(7) . . . . ?
O2 Si2 C31 K1 12.6(3) . . . . ?
O2 Si2 C31 C32 98.1(7) . . . . ?
O2 Si2 C31 C36 -76.9(8) . . . . ?
O3 Si3 C37 C38 165.3(7) . . . . ?
O3 Si3 C37 C42 -18.4(8) . . . . ?
O3 Si3 C49 C50 136.6(6) . . . . ?
O3 Si3 C49 C54 -40.1(8) . . . . ?
O4 Si4 C55 C56 -77.7(8) . . . . ?
O4 Si4 C55 C60 100.1(8) . . . . ?
O4 Si4 C61 C62 -36.3(7) . . . . ?
O4 Si4 C61 C66 151.5(6) . . . . ?
O4 Si4 C67 C68 172.3(6) . . . . ?
O4 Si4 C67 C72 -11.4(8) . . . . ?
O5 C73 C74 C75 32.5(9) . . . . ?
O6 C77 C78 C79 16.9(13) . . . . ?
C1 Si1 O1 Ce1 27.7(11) . . . . ?
C1 Si1 C7 C8 -107.4(7) . . . . ?
C1 Si1 C7 C12 73.2(7) . . . . ?
C1 Si1 C13 C14 -4.4(9) . . . . ?
C1 Si1 C13 C18 -177.4(8) . . . . ?
C1 C2 C3 C4 -0.7(16) . . . . ?
C2 C1 C6 C5 0.4(13) . . . . ?
C2 C3 C4 C5 0.6(15) . . . . ?
C3 C4 C5 C6 -0.1(15) . . . . ?
C4 C5 C6 C1 -0.5(15) . . . . ?
C6 C1 C2 C3 0.2(14) . . . . ?
C7 Si1 O1 Ce1 -91.6(10) . . . . ?
C7 Si1 C13 C14 110.3(8) . . . . ?
C7 Si1 C13 C18 -62.6(9) . . . . ?
C7 C8 C9 C10 -0.5(14) . . . . ?
C8 C7 C12 C11 1.2(12) . . . . ?
C8 C9 C10 C11 0.0(15) . . . . ?
C9 C10 C11 C12 1.1(15) . . . . ?
C10 C11 C12 C7 -1.8(14) . . . . ?
C12 C7 C8 C9 -0.1(13) . . . . ?
C13 Si1 O1 Ce1 151.2(9) . . . . ?
C13 Si1 C7 C8 136.7(7) . . . . ?
C13 Si1 C7 C12 -42.7(7) . . . . ?
C13 C14 C15 C16 -0.9(16) . . . . ?
C14 C13 C18 C17 2.1(17) . . . . ?
C14 C15 C16 C17 0.5(17) . . . . ?
C15 C16 C17 C18 1.1(19) . . . . ?
C16 C17 C18 C13 -3(2) . . . . ?
C18 C13 C14 C15 -0.3(14) . . . . ?
C19 Si2 O2 Ce1 15.7(9) . . . . ?
C19 Si2 O2 K1 -138.8(3) . . . . ?
C19 Si2 C25 C26 -132.6(7) . . . . ?
C19 Si2 C25 C30 47.5(8) . . . . ?
C19 Si2 C31 K1 135.8(3) . . . . ?
C19 Si2 C31 C32 -138.8(7) . . . . ?
C19 Si2 C31 C36 46.2(8) . . . . ?
C19 C20 C21 C22 -1.7(14) . . . . ?
C20 C19 C24 C23 -0.5(16) . . . . ?
C20 C21 C22 C23 1.3(16) . . . . ?
C21 C22 C23 C24 -0.6(17) . . . . ?
C22 C23 C24 C19 0.2(18) . . . . ?
C24 C19 C20 C21 1.2(14) . . . . ?
C25 Si2 O2 Ce1 -105.9(8) . . . . ?
C25 Si2 O2 K1 99.7(3) . . . . ?
C25 Si2 C19 C20 -93.9(8) . . . . ?
C25 Si2 C19 C24 82.3(8) . . . . ?
C25 Si2 C31 K1 -107.4(3) . . . . ?
C25 Si2 C31 C32 -21.9(8) . . . . ?
C25 Si2 C31 C36 163.1(7) . . . . ?
C25 C26 C27 C28 0.5(15) . . . . ?
C26 C25 C30 C29 -1.4(14) . . . . ?
C26 C27 C28 C29 -0.4(15) . . . . ?
C27 C28 C29 C30 -0.5(14) . . . . ?
C28 C29 C30 C25 1.5(14) . . . . ?
C30 C25 C26 C27 0.5(13) . . . . ?
C31 Si2 O2 Ce1 138.2(8) . . . . ?
C31 Si2 O2 K1 -16.3(4) . . . . ?
C31 Si2 C19 C20 21.4(9) . . . . ?
C31 Si2 C19 C24 -162.4(8) . . . . ?
C31 Si2 C25 C26 108.7(7) . . . . ?
C31 Si2 C25 C30 -71.2(8) . . . . ?
C31 C32 C33 C34 -1.1(15) . . . . ?
C32 C31 C36 C35 -1.1(13) . . . . ?
C32 C33 C34 C35 0.4(16) . . . . ?
C33 C34 C35 C36 -0.1(17) . . . . ?
C34 C35 C36 C31 0.5(16) . . . . ?
C36 C31 C32 C33 1.4(13) . . . . ?
C37 Si3 O3 Ce1 -40.8(15) . . . . ?
C37 Si3 O3 K1 -116.2(3) . . . . ?
C37 Si3 C49 C50 13.1(8) . . . . ?
C37 Si3 C49 C54 -163.7(7) . . . . ?
C37 C38 C39 C40 1.2(13) . . . . ?
C38 C37 C42 C41 3.5(12) . . . . ?
C38 C39 C40 C41 1.0(13) . . . . ?
C39 C40 C41 C42 -0.9(14) . . . . ?
C40 C41 C42 C37 -1.4(14) . . . . ?
C42 C37 C38 C39 -3.4(12) . . . . ?
C43 Si3 O3 Ce1 79.6(15) . . . . ?
C43 Si3 O3 K1 4.2(4) . . . . ?
C43 Si3 C37 C38 45.6(8) . . . . ?
C43 Si3 C37 C42 -138.1(7) . . . . ?
C43 Si3 C49 C50 -104.8(7) . . . . ?
C43 Si3 C49 C54 78.5(7) . . . . ?
C43 C44 C45 K1 67.0(7) . . . . ?
C43 C44 C45 C46 -1.4(13) . . . . ?
C44 C43 C48 K1 -73.1(7) . . . . ?
C44 C43 C48 C47 -2.2(12) . . . . ?
C44 C45 C46 K1 63.9(7) . . . . ?
C44 C45 C46 C47 0.2(14) . . . . ?
C45 C46 C47 K1 63.6(8) . . . . ?
C45 C46 C47 C48 -0.1(14) . . . . ?
C46 C47 C48 K1 67.5(8) . . . . ?
C46 C47 C48 C43 1.1(13) . . . . ?
C48 C43 C44 K1 73.7(7) . . . . ?
C48 C43 C44 C45 2.4(12) . . . . ?
C49 Si3 O3 Ce1 -161.1(14) . . . . ?
C49 Si3 O3 K1 123.5(3) . . . . ?
C49 Si3 C37 C38 -72.2(8) . . . . ?
C49 Si3 C37 C42 104.1(7) . . . . ?
C49 C50 C51 C52 0.5(14) . . . . ?
C50 C49 C54 C53 -0.4(12) . . . . ?
C50 C51 C52 C53 0.6(14) . . . . ?
C51 C52 C53 C54 -1.5(14) . . . . ?
C52 C53 C54 C49 1.4(14) . . . . ?
C54 C49 C50 C51 -0.5(12) . . . . ?
C55 Si4 O4 Ce1 108.1(8) . . . . ?
C55 Si4 O4 K1 -40.3(4) . . . . ?
C55 Si4 C61 C62 -160.0(6) . . . . ?
C55 Si4 C61 C66 27.7(8) . . . . ?
C55 Si4 C67 C68 -67.2(7) . . . . ?
C55 Si4 C67 C72 109.1(7) . . . . ?
C55 C56 C57 C58 0.3(15) . . . . ?
C56 C55 C60 C59 0.8(14) . . . . ?
C56 C57 C58 C59 -2.3(16) . . . . ?
C57 C58 C59 C60 3.5(17) . . . . ?
C58 C59 C60 C55 -2.8(16) . . . . ?
C60 C55 C56 C57 0.4(14) . . . . ?
C61 Si4 O4 Ce1 -13.5(9) . . . . ?
C61 Si4 O4 K1 -161.9(3) . . . . ?
C61 Si4 C55 C56 47.5(8) . . . . ?
C61 Si4 C55 C60 -134.7(7) . . . . ?
C61 Si4 C67 C68 46.7(8) . . . . ?
C61 Si4 C67 C72 -137.0(7) . . . . ?
C61 C62 C63 C64 0.6(13) . . . . ?
C62 C61 C66 C65 -1.9(12) . . . . ?
C62 C63 C64 C65 -0.6(13) . . . . ?
C63 C64 C65 C66 -0.7(14) . . . . ?
C64 C65 C66 C61 2.0(14) . . . . ?
C66 C61 C62 C63 0.6(12) . . . . ?
C67 Si4 O4 Ce1 -135.7(8) . . . . ?
C67 Si4 O4 K1 75.9(4) . . . . ?
C67 Si4 C55 C56 161.4(7) . . . . ?
C67 Si4 C55 C60 -20.8(9) . . . . ?
C67 Si4 C61 C62 88.3(7) . . . . ?
C67 Si4 C61 C66 -84.0(7) . . . . ?
C67 C68 C69 C70 1.7(13) . . . . ?
C68 C67 C72 C71 2.0(12) . . . . ?
C68 C69 C70 C71 -0.7(14) . . . . ?
C69 C70 C71 C72 0.3(14) . . . . ?
C70 C71 C72 C67 -1.1(13) . . . . ?
C72 C67 C68 C69 -2.3(12) . . . . ?
C73 O5 C76 C75 -10.8(10) . . . . ?
C73 C74 C75 C76 -38.0(9) . . . . ?
C74 C75 C76 O5 30.5(10) . . . . ?
C76 O5 C73 C74 -13.9(9) . . . . ?
C77 O6 C80 C79 12.7(16) . . . . ?
C77 C78 C79 C80 -9.5(18) . . . . ?
C78 C79 C80 O6 -1.6(19) . . . . ?
C80 O6 C77 C78 -18.5(13) . . . . ?
C81 C82 C83 C84 2(3) . . . . ?
C82 C81 C86 C85 -0.9(19) . . . . ?
C82 C83 C84 C85 -3(3) . . . . ?
C83 C84 C85 C86 2(2) . . . . ?
C84 C85 C86 C81 0(2) . . . . ?
C86 C81 C82 C83 0(2) . . . . ?
C87 C81 C82 C83 -178.1(13) . . . . ?
C87 C81 C86 C85 177.5(12) . . . . ?
C88 C93 C92 C91 0.0 . . . . ?
C93 C88 C89 C90 0.0 . . . . ?
C93 C92 C91 C90 0.0 . . . . ?
C92 C91 C90 C89 0.0 . . . . ?
C91 C90 C89 C88 0.0 . . . . ?
C89 C88 C93 C92 0.0 . . . . ?
C94 C88 C93 C92 -177.8(16) . . . . ?
C94 C88 C89 C90 177.6(18) . . . . ?
C95 C100 C99 C98 0.0 . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
C100 C99 C98 C97 0.0 . . . . ?
C99 C98 C97 C96 0.0 . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C96 C95 C100 C99 0.0 . . . . ?
C101 C95 C100 C99 -176(2) . . . . ?
C101 C95 C96 C97 175(2) . . . . ?

_olex2_date_sample_data_collection 2021-07-01
_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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_aw828-1
_database_code_depnum_ccdc_archive 'CCDC 2104731'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H84 Gd K O7 Si4'
_chemical_formula_sum            'C84 H84 Gd K O7 Si4'
_chemical_formula_weight         1514.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H100 O9 Si4 K1 Gd1'
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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   13.4724(4)
_cell_length_b                   28.4527(9)
_cell_length_c                   22.4563(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.959(3)
_cell_angle_gamma                90
_cell_volume                     8451.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10797
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      70.0690
_cell_measurement_theta_min      3.5060
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    6.438
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3132
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.0726
2 -2 -1 0.2373
0 1 -2 0.0199
0 1 2 0.0183
0 -1 -2 0.0199
0 -2 -1 0.0125
0 2 1 0.0213
0 2 -1 0.0198
0 -2 1 0.0110
0 0 1 0.0131

_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0001 2.0001 1.0000 -0.0283 -0.0035 0.2529
2.0001 -2.0001 -1.0000 0.0283 0.0035 -0.2529
-0.0000 0.9999 -1.9999 0.1465 0.0176 0.0257
0.0000 1.0000 1.9998 -0.1048 -0.1042 0.0241
-0.0000 -1.0000 -1.9998 0.1048 0.1042 -0.0241
0.0000 -1.9999 -0.9999 0.0211 0.1171 -0.0495
-0.0000 1.9999 0.9999 -0.0211 -0.1171 0.0495
-0.0000 1.9998 -1.0000 0.1046 -0.0562 0.0503
0.0000 -1.9998 1.0000 -0.1046 0.0562 -0.0503
0.0000 0.0000 0.9999 -0.0628 -0.0304 -0.0004

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.769
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  32.00   1.00   10.00    --  -42.88  85.00 174.00  110
  2  ω      9.00  34.00   1.00   10.00    --   42.88 -85.00  56.00   25
  3  ω     54.00 120.00   1.00   40.00    --  103.80 -85.00  56.00   66
  4  ω    103.00 142.00   1.00   40.00    --  103.80  85.00 174.00   39
  5  ω   -117.00 -23.00   1.00   10.00    --  -42.88 -37.00  30.00   94
  6  ω    -74.00  -9.00   1.00   10.00    --  -42.88 125.00 -60.00   65
  7  ω     37.00  64.00   1.00   10.00    --   42.88 -99.00 -90.00   27
  8  ω     16.00 116.00   1.00   10.00    --   42.88  57.00 -60.00  100
  9  ω    109.00 174.00   1.00   40.00    --  103.80  77.00 -30.00   65
 10  ω     26.00 106.00   1.00   40.00    --  103.80 -94.00 -30.00   80
 11  ω     24.00  72.00   1.00   40.00    --  103.80 -94.00-120.00   48
 12  ω     26.00 107.00   1.00   40.00    --  103.80 -94.00-180.00   81
 13  ω    110.00 165.00   1.00   40.00    --  103.80  77.00  30.00   55
 14  ω     31.00 108.00   1.00   40.00    --  103.80-111.00  60.00   77
 15  ω    107.00 134.00   1.00   40.00    --  103.80  77.00 -90.00   27
 16  ω    150.00 176.00   1.00   40.00    --  103.80  77.00 -90.00   26
 17  ω     58.00 108.00   1.00   40.00    --  103.80-111.00 150.00   50
 18  ω     46.00 108.00   1.00   40.00    --  103.80-111.00 -60.00   62
 19  ω     30.00 131.00   1.00   40.00    --  103.80 -30.00   0.00  101
 20  ω    105.00 176.00   1.00   40.00    --  103.80  77.00 120.00   71
 21  ω    136.00 161.00   1.00   40.00    --  103.80 111.00 120.00   25
 22  ω     83.00 108.00   1.00   40.00    --  103.80-111.00 -30.00   25
 23  ω    115.00 172.00   1.00   40.00    --  103.80  77.00  60.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035898000
_diffrn_orient_matrix_UB_12      0.0208622000
_diffrn_orient_matrix_UB_13      -0.0628339000
_diffrn_orient_matrix_UB_21      -0.0567734000
_diffrn_orient_matrix_UB_22      -0.0433127000
_diffrn_orient_matrix_UB_23      -0.0304401000
_diffrn_orient_matrix_UB_31      -0.1017078000
_diffrn_orient_matrix_UB_32      0.0249443000
_diffrn_orient_matrix_UB_33      -0.0004031000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10539
_reflns_number_total             16567
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         16567
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      0.948
_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)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C83-C84 \\sim C86-C84 \\sim C82-C83 \\sim C86-C85 \\sim C85-C81 \\sim C82-C81
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(H81C)=Sof(H81D)=Sof(H84C)=Sof(H84D)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=1-FVAR(1)
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H84A)=Sof(H84B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C81(H81C,H81D), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C84(H84C,H84D),
  C85(H85A,H85B), C86(H86A,H86B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_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
Gd1 Gd 0.56750(2) 0.67043(2) 0.38873(2) 0.03182(8) Uani 1 1 d . . . . .
K1 K 0.62079(9) 0.62175(4) 0.25444(5) 0.0457(3) Uani 1 1 d . . . . .
Si1 Si 0.39946(10) 0.74494(5) 0.46817(6) 0.0380(3) Uani 1 1 d . . . . .
Si2 Si 0.81663(10) 0.60954(5) 0.38720(6) 0.0355(3) Uani 1 1 d . . . . .
Si3 Si 0.54725(11) 0.75203(5) 0.25480(6) 0.0373(3) Uani 1 1 d . . . . .
Si4 Si 0.38427(10) 0.58329(5) 0.30124(6) 0.0349(3) Uani 1 1 d . . . . .
O1 O 0.4604(3) 0.70871(12) 0.43495(16) 0.0407(8) Uani 1 1 d . . . . .
O2 O 0.7035(2) 0.62894(12) 0.37441(16) 0.0371(8) Uani 1 1 d . . . . .
O3 O 0.5750(3) 0.71624(12) 0.31011(16) 0.0381(8) Uani 1 1 d . . . . .
O4 O 0.4714(2) 0.61918(12) 0.32940(15) 0.0372(8) Uani 1 1 d . . . . .
O5 O 0.5763(3) 0.61690(12) 0.47719(16) 0.0401(8) Uani 1 1 d . . . . .
O6 O 0.6971(3) 0.72059(13) 0.45284(16) 0.0421(8) Uani 1 1 d . . . . .
O7 O 0.7172(4) 0.56634(17) 0.1869(2) 0.0737(14) Uani 1 1 d . . . . .
C1 C 0.4556(4) 0.80603(19) 0.4700(3) 0.0432(12) Uani 1 1 d . . . . .
C2 C 0.5196(4) 0.8174(2) 0.4303(3) 0.0533(15) Uani 1 1 d . . . . .
H2 H 0.536429 0.793829 0.403962 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5599(5) 0.8624(3) 0.4282(4) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.603132 0.869335 0.400454 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5366(6) 0.8964(3) 0.4663(4) 0.078(2) Uani 1 1 d . . . . .
H4 H 0.563785 0.927064 0.464901 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4750(6) 0.8868(2) 0.5061(4) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.460197 0.910766 0.532507 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4327(5) 0.8415(2) 0.5088(3) 0.0546(16) Uani 1 1 d . . . . .
H6 H 0.389158 0.835187 0.536470 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3999(4) 0.72646(19) 0.5491(2) 0.0395(12) Uani 1 1 d . . . . .
C8 C 0.4729(4) 0.7422(2) 0.5975(2) 0.0442(13) Uani 1 1 d . . . . .
H8 H 0.520146 0.765233 0.590191 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4787(5) 0.7254(2) 0.6560(3) 0.0551(15) Uani 1 1 d . . . . .
H9 H 0.528641 0.737380 0.688037 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4128(5) 0.6917(2) 0.6675(3) 0.0596(17) Uani 1 1 d . . . . .
H10 H 0.417933 0.679428 0.707344 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3385(5) 0.6754(2) 0.6208(3) 0.0629(18) Uani 1 1 d . . . . .
H11 H 0.291366 0.652472 0.628796 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3328(4) 0.6926(2) 0.5623(3) 0.0514(14) Uani 1 1 d . . . . .
H12 H 0.281949 0.680872 0.530599 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2630(4) 0.7483(2) 0.4284(2) 0.0423(12) Uani 1 1 d . . . . .
C14 C 0.1994(4) 0.7855(3) 0.4371(3) 0.0569(16) Uani 1 1 d . . . . .
H14 H 0.224702 0.809728 0.465070 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0999(5) 0.7878(3) 0.4058(3) 0.0626(18) Uani 1 1 d . . . . .
H15 H 0.058236 0.813393 0.412715 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0618(5) 0.7537(3) 0.3651(3) 0.070(2) Uani 1 1 d . . . . .
H16 H -0.006076 0.755385 0.343791 0.083 Uiso 1 1 calc R U . . .
C17 C 0.1227(6) 0.7168(3) 0.3554(3) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.097001 0.692937 0.326996 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2219(5) 0.7143(2) 0.3871(3) 0.0521(15) Uani 1 1 d . . . . .
H18 H 0.262674 0.688321 0.380219 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8963(4) 0.63048(18) 0.4603(2) 0.0388(12) Uani 1 1 d . . . . .
C20 C 0.8709(4) 0.61993(19) 0.5158(3) 0.0440(12) Uani 1 1 d . . . . .
H20 H 0.811470 0.602098 0.516461 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9290(5) 0.6345(2) 0.5702(3) 0.0527(15) Uani 1 1 d . . . . .
H21 H 0.910224 0.626028 0.607398 0.063 Uiso 1 1 calc R U . . .
C22 C 1.0140(5) 0.6612(2) 0.5703(3) 0.0562(16) Uani 1 1 d . . . . .
H22 H 1.053344 0.671739 0.607588 0.067 Uiso 1 1 calc R U . . .
C23 C 1.0414(5) 0.6725(3) 0.5167(3) 0.0642(17) Uani 1 1 d . . . . .
H23 H 1.100114 0.691010 0.516629 0.077 Uiso 1 1 calc R U . . .
C24 C 0.9835(4) 0.6569(2) 0.4618(3) 0.0571(16) Uani 1 1 d . . . . .
H24 H 1.004153 0.664620 0.424807 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8800(4) 0.62746(18) 0.3224(2) 0.0402(12) Uani 1 1 d . . . . .
C26 C 0.8423(4) 0.6664(2) 0.2872(2) 0.0436(12) Uani 1 1 d . . . . .
H26 H 0.787610 0.683672 0.297571 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8829(4) 0.6807(2) 0.2373(3) 0.0515(15) Uani 1 1 d . . . . .
H27 H 0.856650 0.707469 0.214375 0.062 Uiso 1 1 calc R U . . .
C28 C 0.9614(5) 0.6554(2) 0.2218(3) 0.0552(16) Uani 1 1 d . . . . .
H28 H 0.988187 0.664178 0.187193 0.066 Uiso 1 1 calc R U . . .
C29 C 1.0011(5) 0.6174(2) 0.2562(3) 0.0571(16) Uani 1 1 d . . . . .
H29 H 1.056177 0.600521 0.245789 0.069 Uiso 1 1 calc R U . . .
C30 C 0.9611(4) 0.6035(2) 0.3063(3) 0.0466(13) Uani 1 1 d . . . . .
H30 H 0.989528 0.577378 0.329807 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8197(4) 0.54350(19) 0.3912(2) 0.0369(11) Uani 1 1 d . . . . .
C32 C 0.9092(4) 0.51979(19) 0.4154(2) 0.0427(12) Uani 1 1 d . . . . .
H32 H 0.967600 0.537646 0.431804 0.051 Uiso 1 1 calc R U . . .
C33 C 0.9157(5) 0.4711(2) 0.4164(3) 0.0492(14) Uani 1 1 d . . . . .
H33 H 0.977408 0.455905 0.433508 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8312(5) 0.4451(2) 0.3923(3) 0.0565(16) Uani 1 1 d . . . . .
H34 H 0.835012 0.411718 0.392008 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7410(5) 0.4671(2) 0.3684(3) 0.0554(15) Uani 1 1 d . . . . .
H35 H 0.682715 0.448993 0.352532 0.066 Uiso 1 1 calc R U . . .
C36 C 0.7356(4) 0.51623(19) 0.3676(3) 0.0438(12) Uani 1 1 d . . . . .
H36 H 0.673609 0.531206 0.350753 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6307(5) 0.80578(19) 0.2644(3) 0.0452(13) Uani 1 1 d . . . . .
C38 C 0.7347(5) 0.8029(2) 0.2865(3) 0.0501(14) Uani 1 1 d . . . . .
H38 H 0.764346 0.773003 0.297170 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7958(5) 0.8426(3) 0.2931(3) 0.0631(18) Uani 1 1 d . . . . .
H39 H 0.866107 0.839963 0.308974 0.076 Uiso 1 1 calc R U . . .
C40 C 0.7533(6) 0.8863(3) 0.2765(4) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.794607 0.913636 0.280889 0.090 Uiso 1 1 calc R U . . .
C41 C 0.6510(6) 0.8900(3) 0.2535(4) 0.076(2) Uani 1 1 d . . . . .
H41 H 0.622167 0.919789 0.241297 0.091 Uiso 1 1 calc R U . . .
C42 C 0.5910(5) 0.8508(2) 0.2484(3) 0.0611(17) Uani 1 1 d . . . . .
H42 H 0.520462 0.854105 0.233502 0.073 Uiso 1 1 calc R U . . .
C43 C 0.4136(4) 0.77406(18) 0.2424(2) 0.0399(12) Uani 1 1 d . . . . .
C44 C 0.3606(4) 0.77778(19) 0.2898(3) 0.0460(13) Uani 1 1 d . . . . .
H44 H 0.389573 0.765087 0.328275 0.055 Uiso 1 1 calc R U . . .
C45 C 0.2663(5) 0.7995(2) 0.2824(3) 0.0508(14) Uani 1 1 d . . . . .
H45 H 0.231465 0.801257 0.315338 0.061 Uiso 1 1 calc R U . . .
C46 C 0.2242(5) 0.8185(2) 0.2269(3) 0.0508(14) Uani 1 1 d . . . . .
H46 H 0.161208 0.834491 0.221960 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2732(5) 0.8144(2) 0.1785(3) 0.0501(14) Uani 1 1 d . . . . .
H47 H 0.242829 0.826557 0.139905 0.060 Uiso 1 1 calc R U . . .
C48 C 0.3662(4) 0.79269(19) 0.1862(3) 0.0455(13) Uani 1 1 d . . . . .
H48 H 0.399190 0.790219 0.152515 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5646(4) 0.72337(18) 0.1813(2) 0.0402(12) Uani 1 1 d . . . . .
C50 C 0.6434(4) 0.7343(2) 0.1518(3) 0.0456(13) Uani 1 1 d . . . . .
H50 H 0.690648 0.757751 0.168691 0.055 Uiso 1 1 calc R U . . .
C51 C 0.6555(5) 0.7124(2) 0.0989(3) 0.0530(15) Uani 1 1 d . . . . .
H51 H 0.710027 0.720884 0.079714 0.064 Uiso 1 1 calc R U . . .
C52 C 0.5871(5) 0.6777(2) 0.0737(3) 0.0569(16) Uani 1 1 d . . . . .
H52 H 0.594723 0.662231 0.037342 0.068 Uiso 1 1 calc R U . . .
C53 C 0.5078(5) 0.6660(2) 0.1023(3) 0.0552(15) Uani 1 1 d . . . . .
H53 H 0.460824 0.642426 0.085485 0.066 Uiso 1 1 calc R U . . .
C54 C 0.4969(4) 0.6884(2) 0.1551(3) 0.0463(13) Uani 1 1 d . . . . .
H54 H 0.442198 0.680041 0.174124 0.056 Uiso 1 1 calc R U . . .
C55 C 0.3100(4) 0.5618(2) 0.3595(3) 0.0418(12) Uani 1 1 d . . . . .
C56 C 0.3211(4) 0.5829(2) 0.4158(3) 0.0477(14) Uani 1 1 d . . . . .
H56 H 0.367210 0.608293 0.425340 0.057 Uiso 1 1 calc R U . . .
C57 C 0.2665(5) 0.5678(3) 0.4590(3) 0.0592(17) Uani 1 1 d . . . . .
H57 H 0.275317 0.582610 0.497560 0.071 Uiso 1 1 calc R U . . .
C58 C 0.1993(5) 0.5310(3) 0.4451(3) 0.0660(19) Uani 1 1 d . . . . .
H58 H 0.162027 0.520223 0.474291 0.079 Uiso 1 1 calc R U . . .
C59 C 0.1864(5) 0.5102(3) 0.3900(3) 0.069(2) Uani 1 1 d . . . . .
H59 H 0.139854 0.484975 0.380837 0.083 Uiso 1 1 calc R U . . .
C60 C 0.2405(5) 0.5253(2) 0.3467(3) 0.0590(16) Uani 1 1 d . . . . .
H60 H 0.229924 0.510603 0.308016 0.071 Uiso 1 1 calc R U . . .
C61 C 0.2956(4) 0.61057(18) 0.2365(2) 0.0364(11) Uani 1 1 d . . . . .
C62 C 0.2806(4) 0.65942(19) 0.2325(3) 0.0446(13) Uani 1 1 d . . . . .
H62 H 0.314037 0.678869 0.264526 0.053 Uiso 1 1 calc R U . . .
C63 C 0.2184(4) 0.6800(2) 0.1831(3) 0.0531(15) Uani 1 1 d . . . . .
H63 H 0.210954 0.713210 0.181297 0.064 Uiso 1 1 calc R U . . .
C64 C 0.1681(4) 0.6531(2) 0.1372(3) 0.0530(15) Uani 1 1 d . . . . .
H64 H 0.126303 0.667430 0.103191 0.064 Uiso 1 1 calc R U . . .
C65 C 0.1778(5) 0.6043(2) 0.1399(3) 0.0546(15) Uani 1 1 d . . . . .
H65 H 0.141632 0.585153 0.108409 0.066 Uiso 1 1 calc R U . . .
C66 C 0.2399(4) 0.5843(2) 0.1885(3) 0.0493(14) Uani 1 1 d . . . . .
H66 H 0.245791 0.551001 0.189962 0.059 Uiso 1 1 calc R U . . .
C67 C 0.4359(4) 0.53001(19) 0.2668(3) 0.0402(12) Uani 1 1 d . . . . .
C68 C 0.4496(5) 0.4866(2) 0.2958(3) 0.0526(15) Uani 1 1 d . . . . .
H68 H 0.435958 0.483583 0.335608 0.063 Uiso 1 1 calc R U . . .
C69 C 0.4829(5) 0.4474(2) 0.2680(4) 0.0647(18) Uani 1 1 d . . . . .
H69 H 0.492916 0.418404 0.289224 0.078 Uiso 1 1 calc R U . . .
C70 C 0.5010(5) 0.4504(2) 0.2109(4) 0.0640(18) Uani 1 1 d . . . . .
H70 H 0.519992 0.423118 0.191400 0.077 Uiso 1 1 calc R U . . .
C71 C 0.4920(5) 0.4929(3) 0.1810(3) 0.0631(18) Uani 1 1 d . . . . .
H71 H 0.508715 0.495507 0.141898 0.076 Uiso 1 1 calc R U . . .
C72 C 0.4581(4) 0.5320(2) 0.2089(3) 0.0514(14) Uani 1 1 d . . . . .
H72 H 0.449884 0.561041 0.187547 0.062 Uiso 1 1 calc R U . . .
C73 C 0.5533(6) 0.6296(2) 0.5349(3) 0.0606(18) Uani 1 1 d . . . . .
H73A H 0.479560 0.633874 0.531659 0.073 Uiso 1 1 calc R U . . .
H73B H 0.587759 0.659317 0.549652 0.073 Uiso 1 1 calc R U . . .
C74 C 0.5907(7) 0.5900(2) 0.5771(3) 0.075(2) Uani 1 1 d . . . . .
H74A H 0.553726 0.588336 0.611113 0.090 Uiso 1 1 calc R U . . .
H74B H 0.664092 0.592832 0.593468 0.090 Uiso 1 1 calc R U . . .
C75 C 0.5679(5) 0.5481(2) 0.5356(3) 0.0546(15) Uani 1 1 d . . . . .
H75A H 0.496445 0.538308 0.531479 0.065 Uiso 1 1 calc R U . . .
H75B H 0.612243 0.521206 0.550695 0.065 Uiso 1 1 calc R U . . .
C76 C 0.5896(4) 0.56619(18) 0.4758(3) 0.0437(12) Uani 1 1 d . . . . .
H76A H 0.659554 0.558260 0.471654 0.052 Uiso 1 1 calc R U . . .
H76B H 0.542082 0.552196 0.441252 0.052 Uiso 1 1 calc R U . . .
C77 C 0.7083(5) 0.7326(2) 0.5158(3) 0.0518(14) Uani 1 1 d . . . . .
H77A H 0.741102 0.706568 0.541559 0.062 Uiso 1 1 calc R U . . .
H77B H 0.641460 0.738814 0.526400 0.062 Uiso 1 1 calc R U . . .
C78 C 0.7729(5) 0.7758(3) 0.5254(3) 0.069(2) Uani 1 1 d . . . . .
H78A H 0.812025 0.777555 0.567343 0.083 Uiso 1 1 calc R U . . .
H78B H 0.731791 0.804734 0.516319 0.083 Uiso 1 1 calc R U . . .
C79 C 0.8407(6) 0.7684(3) 0.4803(3) 0.072(2) Uani 1 1 d . . . . .
H79A H 0.897951 0.747509 0.497021 0.087 Uiso 1 1 calc R U . . .
H79B H 0.867663 0.798699 0.468526 0.087 Uiso 1 1 calc R U . . .
C80 C 0.7728(5) 0.7459(2) 0.4271(3) 0.0542(15) Uani 1 1 d . . . . .
H80A H 0.740537 0.770015 0.397931 0.065 Uiso 1 1 calc R U . . .
H80B H 0.811462 0.724027 0.405850 0.065 Uiso 1 1 calc R U . . .
C81 C 0.7453(8) 0.5795(3) 0.1319(4) 0.093(3) Uani 1 1 d D U . . .
H81A H 0.784510 0.609118 0.137303 0.112 Uiso 0.44(2) 1 calc R U P A 1
H81B H 0.684293 0.584468 0.100184 0.112 Uiso 0.44(2) 1 calc R U P A 1
H81C H 0.761843 0.613389 0.131706 0.112 Uiso 0.56(2) 1 calc R U P A 2
H81D H 0.690739 0.572443 0.096857 0.112 Uiso 0.56(2) 1 calc R U P A 2
C82 C 0.809(2) 0.5399(9) 0.1135(9) 0.098(5) Uani 0.44(2) 1 d D U P A 1
H82A H 0.864430 0.552287 0.094405 0.117 Uiso 0.44(2) 1 calc R U P A 1
H82B H 0.767744 0.517653 0.085375 0.117 Uiso 0.44(2) 1 calc R U P A 1
C83 C 0.8511(16) 0.5168(9) 0.1755(9) 0.095(5) Uani 0.44(2) 1 d D U P A 1
H83A H 0.865570 0.482968 0.171036 0.115 Uiso 0.44(2) 1 calc R U P A 1
H83B H 0.913099 0.532755 0.196768 0.115 Uiso 0.44(2) 1 calc R U P A 1
C84 C 0.7640(7) 0.5240(3) 0.2080(4) 0.084(2) Uani 1 1 d D U . . .
H84A H 0.715390 0.497626 0.199204 0.100 Uiso 0.44(2) 1 calc R U P A 1
H84B H 0.788843 0.525486 0.252361 0.100 Uiso 0.44(2) 1 calc R U P A 1
H84C H 0.715905 0.503025 0.223425 0.100 Uiso 0.56(2) 1 calc R U P A 2
H84D H 0.822839 0.529750 0.240931 0.100 Uiso 0.56(2) 1 calc R U P A 2
C85 C 0.8390(13) 0.5491(6) 0.1309(11) 0.098(5) Uani 0.56(2) 1 d D U P A 2
H85A H 0.899456 0.560818 0.159078 0.117 Uiso 0.56(2) 1 calc R U P A 2
H85B H 0.853946 0.545999 0.089547 0.117 Uiso 0.56(2) 1 calc R U P A 2
C86 C 0.797(2) 0.5025(6) 0.1536(8) 0.102(5) Uani 0.56(2) 1 d D U P A 2
H86A H 0.739949 0.489355 0.124007 0.122 Uiso 0.56(2) 1 calc R U P A 2
H86B H 0.850313 0.478364 0.164928 0.122 Uiso 0.56(2) 1 calc R U P A 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
Gd1 K1 3.5143(12) . ?
Gd1 O1 2.217(3) . ?
Gd1 O2 2.253(3) . ?
Gd1 O3 2.212(3) . ?
Gd1 O4 2.218(3) . ?
Gd1 O5 2.488(3) . ?
Gd1 O6 2.491(4) . ?
K1 Si2 3.6026(18) . ?
K1 Si4 3.7053(18) . ?
K1 O2 2.720(4) . ?
K1 O3 3.076(4) . ?
K1 O4 2.859(4) . ?
K1 O7 2.687(5) . ?
K1 C25 3.539(5) . ?
K1 C26 3.198(5) . ?
K1 C49 3.341(5) . ?
K1 C54 3.154(6) . ?
K1 C72 3.393(6) . ?
Si1 O1 1.589(4) . ?
Si1 C1 1.893(6) . ?
Si1 C7 1.890(6) . ?
Si1 C13 1.887(6) . ?
Si2 O2 1.595(4) . ?
Si2 C19 1.880(5) . ?
Si2 C25 1.892(5) . ?
Si2 C31 1.881(6) . ?
Si3 O3 1.595(4) . ?
Si3 C37 1.886(6) . ?
Si3 C43 1.876(6) . ?
Si3 C49 1.896(5) . ?
Si4 O4 1.593(4) . ?
Si4 C55 1.893(5) . ?
Si4 C61 1.866(5) . ?
Si4 C67 1.894(6) . ?
O5 C73 1.434(6) . ?
O5 C76 1.455(6) . ?
O6 C77 1.435(6) . ?
O6 C80 1.455(7) . ?
O7 C81 1.409(10) . ?
O7 C84 1.400(9) . ?
C1 C2 1.391(9) . ?
C1 C6 1.405(8) . ?
C2 C3 1.395(9) . ?
C3 C4 1.367(12) . ?
C4 C5 1.358(12) . ?
C5 C6 1.414(9) . ?
C7 C8 1.394(8) . ?
C7 C12 1.392(8) . ?
C8 C9 1.384(8) . ?
C9 C10 1.366(10) . ?
C10 C11 1.384(10) . ?
C11 C12 1.391(9) . ?
C13 C14 1.400(9) . ?
C13 C18 1.380(8) . ?
C14 C15 1.392(9) . ?
C15 C16 1.365(10) . ?
C16 C17 1.375(11) . ?
C17 C18 1.392(9) . ?
C19 C20 1.386(8) . ?
C19 C24 1.390(8) . ?
C20 C21 1.383(8) . ?
C21 C22 1.373(9) . ?
C22 C23 1.364(10) . ?
C23 C24 1.400(9) . ?
C25 C26 1.399(8) . ?
C25 C30 1.392(8) . ?
C26 C27 1.397(8) . ?
C27 C28 1.378(9) . ?
C28 C29 1.377(9) . ?
C29 C30 1.393(8) . ?
C31 C32 1.398(7) . ?
C31 C36 1.392(7) . ?
C32 C33 1.389(8) . ?
C33 C34 1.380(9) . ?
C34 C35 1.383(9) . ?
C35 C36 1.399(8) . ?
C37 C38 1.397(9) . ?
C37 C42 1.409(9) . ?
C38 C39 1.391(9) . ?
C39 C40 1.390(10) . ?
C40 C41 1.381(11) . ?
C41 C42 1.369(9) . ?
C43 C44 1.393(8) . ?
C43 C48 1.407(7) . ?
C44 C45 1.394(8) . ?
C45 C46 1.378(8) . ?
C46 C47 1.380(9) . ?
C47 C48 1.378(8) . ?
C49 C50 1.389(8) . ?
C49 C54 1.401(8) . ?
C50 C51 1.379(8) . ?
C51 C52 1.395(9) . ?
C52 C53 1.388(9) . ?
C53 C54 1.378(8) . ?
C55 C56 1.383(8) . ?
C55 C60 1.390(8) . ?
C56 C57 1.392(8) . ?
C57 C58 1.380(10) . ?
C58 C59 1.351(10) . ?
C59 C60 1.390(9) . ?
C61 C62 1.405(7) . ?
C61 C66 1.405(8) . ?
C62 C63 1.388(8) . ?
C63 C64 1.358(9) . ?
C64 C65 1.395(9) . ?
C65 C66 1.367(8) . ?
C67 C68 1.393(8) . ?
C67 C72 1.389(8) . ?
C68 C69 1.392(9) . ?
C69 C70 1.352(10) . ?
C70 C71 1.376(10) . ?
C71 C72 1.397(9) . ?
C73 C74 1.498(9) . ?
C74 C75 1.508(9) . ?
C75 C76 1.518(8) . ?
C77 C78 1.498(9) . ?
C78 C79 1.503(10) . ?
C79 C80 1.503(9) . ?
C81 C82 1.522(14) . ?
C81 C85 1.534(14) . ?
C82 C83 1.547(15) . ?
C83 C84 1.509(14) . ?
C84 C86 1.508(13) . ?
C85 C86 1.564(15) . ?

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 Gd1 K1 148.50(10) . . ?
O1 Gd1 O2 160.63(13) . . ?
O1 Gd1 O4 104.27(13) . . ?
O1 Gd1 O5 82.14(12) . . ?
O1 Gd1 O6 83.99(13) . . ?
O2 Gd1 K1 50.71(9) . . ?
O2 Gd1 O5 82.92(12) . . ?
O2 Gd1 O6 83.28(12) . . ?
O3 Gd1 K1 59.97(9) . . ?
O3 Gd1 O1 102.53(13) . . ?
O3 Gd1 O2 91.88(12) . . ?
O3 Gd1 O4 91.04(13) . . ?
O3 Gd1 O5 174.49(12) . . ?
O3 Gd1 O6 89.44(12) . . ?
O4 Gd1 K1 54.32(9) . . ?
O4 Gd1 O2 88.13(12) . . ?
O4 Gd1 O5 90.61(12) . . ?
O4 Gd1 O6 171.40(12) . . ?
O5 Gd1 K1 117.22(8) . . ?
O5 Gd1 O6 88.15(12) . . ?
O6 Gd1 K1 119.12(8) . . ?
Gd1 K1 Si2 64.21(3) . . ?
Gd1 K1 Si4 63.00(3) . . ?
Gd1 K1 C25 87.58(9) . . ?
Si2 K1 Si4 105.71(4) . . ?
O2 K1 Gd1 39.88(7) . . ?
O2 K1 Si2 24.51(7) . . ?
O2 K1 Si4 87.34(8) . . ?
O2 K1 O3 66.91(10) . . ?
O2 K1 O4 67.70(10) . . ?
O2 K1 C25 52.03(11) . . ?
O2 K1 C26 63.49(12) . . ?
O2 K1 C49 115.72(12) . . ?
O2 K1 C54 135.84(13) . . ?
O2 K1 C72 118.33(13) . . ?
O3 K1 Gd1 38.51(6) . . ?
O3 K1 Si2 85.40(7) . . ?
O3 K1 Si4 83.88(7) . . ?
O3 K1 C25 92.42(11) . . ?
O3 K1 C26 79.01(13) . . ?
O3 K1 C49 53.09(11) . . ?
O3 K1 C54 69.01(12) . . ?
O3 K1 C72 127.74(12) . . ?
O4 K1 Gd1 39.06(7) . . ?
O4 K1 Si2 89.83(8) . . ?
O4 K1 Si4 23.94(7) . . ?
O4 K1 O3 64.24(10) . . ?
O4 K1 C25 119.64(12) . . ?
O4 K1 C26 127.23(13) . . ?
O4 K1 C49 101.12(12) . . ?
O4 K1 C54 95.44(13) . . ?
O4 K1 C72 70.83(12) . . ?
O7 K1 Gd1 156.19(13) . . ?
O7 K1 Si2 93.08(13) . . ?
O7 K1 Si4 121.39(12) . . ?
O7 K1 O2 116.87(15) . . ?
O7 K1 O3 153.86(13) . . ?
O7 K1 O4 141.90(14) . . ?
O7 K1 C25 74.15(15) . . ?
O7 K1 C26 80.39(16) . . ?
O7 K1 C49 108.60(15) . . ?
O7 K1 C54 101.63(16) . . ?
O7 K1 C72 75.08(15) . . ?
C25 K1 Si2 30.71(9) . . ?
C25 K1 Si4 136.27(9) . . ?
C26 K1 Gd1 88.84(11) . . ?
C26 K1 Si2 48.95(10) . . ?
C26 K1 Si4 150.14(11) . . ?
C26 K1 C25 23.28(13) . . ?
C26 K1 C49 83.30(14) . . ?
C26 K1 C72 152.80(15) . . ?
C49 K1 Gd1 90.97(9) . . ?
C49 K1 Si2 123.53(10) . . ?
C49 K1 Si4 105.58(10) . . ?
C49 K1 C25 106.56(13) . . ?
C49 K1 C72 115.46(15) . . ?
C54 K1 Gd1 101.71(11) . . ?
C54 K1 Si2 148.13(11) . . ?
C54 K1 Si4 90.59(11) . . ?
C54 K1 C25 128.58(14) . . ?
C54 K1 C26 105.60(15) . . ?
C54 K1 C49 24.70(14) . . ?
C54 K1 C72 90.83(15) . . ?
C72 K1 Gd1 109.24(10) . . ?
C72 K1 Si2 120.43(12) . . ?
C72 K1 Si4 47.33(10) . . ?
C72 K1 C25 133.83(14) . . ?
O1 Si1 C1 111.5(2) . . ?
O1 Si1 C7 111.3(2) . . ?
O1 Si1 C13 110.7(2) . . ?
C7 Si1 C1 107.8(3) . . ?
C13 Si1 C1 108.3(2) . . ?
C13 Si1 C7 107.1(2) . . ?
O2 Si2 K1 45.03(13) . . ?
O2 Si2 C19 114.5(2) . . ?
O2 Si2 C25 108.9(2) . . ?
O2 Si2 C31 111.5(2) . . ?
C19 Si2 K1 154.04(17) . . ?
C19 Si2 C25 108.7(2) . . ?
C19 Si2 C31 105.7(2) . . ?
C25 Si2 K1 72.78(17) . . ?
C31 Si2 K1 98.16(16) . . ?
C31 Si2 C25 107.3(2) . . ?
O3 Si3 K1 50.38(13) . . ?
O3 Si3 C37 112.5(2) . . ?
O3 Si3 C43 113.9(2) . . ?
O3 Si3 C49 110.7(2) . . ?
C37 Si3 K1 129.4(2) . . ?
C37 Si3 C49 106.2(2) . . ?
C43 Si3 K1 124.28(17) . . ?
C43 Si3 C37 106.3(3) . . ?
C43 Si3 C49 106.8(2) . . ?
C49 Si3 K1 60.52(16) . . ?
O4 Si4 K1 46.74(13) . . ?
O4 Si4 C55 112.3(2) . . ?
O4 Si4 C61 110.9(2) . . ?
O4 Si4 C67 112.0(2) . . ?
C55 Si4 K1 152.57(18) . . ?
C55 Si4 C67 107.9(2) . . ?
C61 Si4 K1 96.54(15) . . ?
C61 Si4 C55 109.1(2) . . ?
C61 Si4 C67 104.2(2) . . ?
C67 Si4 K1 73.61(16) . . ?
Si1 O1 Gd1 168.1(2) . . ?
Gd1 O2 K1 89.41(11) . . ?
Si2 O2 Gd1 158.5(2) . . ?
Si2 O2 K1 110.47(17) . . ?
Gd1 O3 K1 81.52(10) . . ?
Si3 O3 Gd1 163.4(2) . . ?
Si3 O3 K1 106.09(16) . . ?
Gd1 O4 K1 86.62(11) . . ?
Si4 O4 Gd1 164.0(2) . . ?
Si4 O4 K1 109.32(17) . . ?
C73 O5 Gd1 125.5(3) . . ?
C73 O5 C76 108.6(4) . . ?
C76 O5 Gd1 125.2(3) . . ?
C77 O6 Gd1 129.6(3) . . ?
C77 O6 C80 108.9(4) . . ?
C80 O6 Gd1 121.4(3) . . ?
C81 O7 K1 125.3(4) . . ?
C84 O7 K1 123.3(4) . . ?
C84 O7 C81 110.3(6) . . ?
C2 C1 Si1 119.6(4) . . ?
C2 C1 C6 117.7(6) . . ?
C6 C1 Si1 122.7(5) . . ?
C1 C2 C3 121.9(7) . . ?
C4 C3 C2 119.3(8) . . ?
C5 C4 C3 120.8(7) . . ?
C4 C5 C6 120.8(7) . . ?
C1 C6 C5 119.4(7) . . ?
C8 C7 Si1 122.3(4) . . ?
C12 C7 Si1 121.0(4) . . ?
C12 C7 C8 116.5(5) . . ?
C9 C8 C7 122.3(6) . . ?
C10 C9 C8 120.0(6) . . ?
C9 C10 C11 119.6(6) . . ?
C10 C11 C12 120.0(6) . . ?
C11 C12 C7 121.6(6) . . ?
C14 C13 Si1 122.6(4) . . ?
C18 C13 Si1 120.8(5) . . ?
C18 C13 C14 116.6(6) . . ?
C15 C14 C13 121.4(6) . . ?
C16 C15 C14 120.6(7) . . ?
C15 C16 C17 119.3(6) . . ?
C16 C17 C18 120.1(7) . . ?
C13 C18 C17 122.1(7) . . ?
C20 C19 Si2 121.2(4) . . ?
C20 C19 C24 116.6(5) . . ?
C24 C19 Si2 122.2(4) . . ?
C21 C20 C19 122.2(6) . . ?
C22 C21 C20 120.0(6) . . ?
C23 C22 C21 119.6(6) . . ?
C22 C23 C24 120.2(6) . . ?
C19 C24 C23 121.3(6) . . ?
Si2 C25 K1 76.51(17) . . ?
C26 C25 K1 64.6(3) . . ?
C26 C25 Si2 118.6(4) . . ?
C30 C25 K1 128.7(4) . . ?
C30 C25 Si2 124.0(4) . . ?
C30 C25 C26 117.4(5) . . ?
C25 C26 K1 92.2(3) . . ?
C27 C26 K1 114.9(4) . . ?
C27 C26 C25 121.8(5) . . ?
C28 C27 C26 119.2(6) . . ?
C29 C28 C27 120.2(6) . . ?
C28 C29 C30 120.5(6) . . ?
C25 C30 C29 120.9(6) . . ?
C32 C31 Si2 120.7(4) . . ?
C36 C31 Si2 122.0(4) . . ?
C36 C31 C32 117.3(5) . . ?
C33 C32 C31 122.4(5) . . ?
C34 C33 C32 118.9(5) . . ?
C33 C34 C35 120.5(6) . . ?
C34 C35 C36 119.9(6) . . ?
C31 C36 C35 121.0(5) . . ?
C38 C37 Si3 121.9(5) . . ?
C38 C37 C42 116.8(5) . . ?
C42 C37 Si3 121.3(5) . . ?
C39 C38 C37 121.5(6) . . ?
C40 C39 C38 119.6(7) . . ?
C41 C40 C39 120.0(7) . . ?
C42 C41 C40 120.0(7) . . ?
C41 C42 C37 122.0(7) . . ?
C44 C43 Si3 122.0(4) . . ?
C44 C43 C48 116.4(5) . . ?
C48 C43 Si3 121.2(4) . . ?
C43 C44 C45 122.1(5) . . ?
C46 C45 C44 119.4(6) . . ?
C45 C46 C47 120.2(6) . . ?
C48 C47 C46 119.9(6) . . ?
C47 C48 C43 121.9(5) . . ?
Si3 C49 K1 89.87(18) . . ?
C50 C49 K1 107.8(4) . . ?
C50 C49 Si3 123.4(4) . . ?
C50 C49 C54 117.1(5) . . ?
C54 C49 K1 70.2(3) . . ?
C54 C49 Si3 119.5(4) . . ?
C51 C50 C49 122.4(6) . . ?
C50 C51 C52 119.5(5) . . ?
C53 C52 C51 119.3(6) . . ?
C54 C53 C52 120.3(6) . . ?
C49 C54 K1 85.1(3) . . ?
C53 C54 K1 101.6(4) . . ?
C53 C54 C49 121.5(5) . . ?
C56 C55 Si4 120.8(4) . . ?
C56 C55 C60 117.7(5) . . ?
C60 C55 Si4 121.5(5) . . ?
C55 C56 C57 121.6(6) . . ?
C58 C57 C56 119.1(6) . . ?
C59 C58 C57 120.3(6) . . ?
C58 C59 C60 120.8(7) . . ?
C59 C60 C55 120.5(7) . . ?
C62 C61 Si4 121.6(4) . . ?
C62 C61 C66 115.4(5) . . ?
C66 C61 Si4 123.0(4) . . ?
C63 C62 C61 121.8(6) . . ?
C64 C63 C62 120.5(6) . . ?
C63 C64 C65 119.9(6) . . ?
C66 C65 C64 119.2(6) . . ?
C65 C66 C61 123.2(6) . . ?
C68 C67 Si4 123.0(4) . . ?
C72 C67 Si4 120.7(4) . . ?
C72 C67 C68 116.2(5) . . ?
C69 C68 C67 121.7(6) . . ?
C70 C69 C68 120.4(7) . . ?
C69 C70 C71 120.2(6) . . ?
C70 C71 C72 119.2(6) . . ?
C67 C72 K1 89.5(4) . . ?
C67 C72 C71 122.2(6) . . ?
C71 C72 K1 119.2(4) . . ?
O5 C73 C74 106.1(5) . . ?
C73 C74 C75 101.5(5) . . ?
C74 C75 C76 103.2(5) . . ?
O5 C76 C75 105.7(4) . . ?
O6 C77 C78 106.6(5) . . ?
C77 C78 C79 101.5(5) . . ?
C78 C79 C80 103.8(6) . . ?
O6 C80 C79 105.2(5) . . ?
O7 C81 C82 107.6(10) . . ?
O7 C81 C85 102.9(10) . . ?
C81 C82 C83 101.5(13) . . ?
C84 C83 C82 101.1(15) . . ?
O7 C84 C83 107.2(10) . . ?
O7 C84 C86 105.0(9) . . ?
C81 C85 C86 97.1(12) . . ?
C84 C86 C85 95.8(13) . . ?

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
Gd1 O5 C73 C74 -167.8(4) . . . . ?
Gd1 O5 C76 C75 -168.2(4) . . . . ?
Gd1 O6 C77 C78 -160.2(4) . . . . ?
Gd1 O6 C80 C79 -175.6(4) . . . . ?
K1 Si2 O2 Gd1 -156.9(7) . . . . ?
K1 Si2 C19 C20 94.7(6) . . . . ?
K1 Si2 C19 C24 -85.6(6) . . . . ?
K1 Si2 C25 C26 50.6(4) . . . . ?
K1 Si2 C25 C30 -127.8(5) . . . . ?
K1 Si2 C31 C32 150.1(4) . . . . ?
K1 Si2 C31 C36 -26.6(4) . . . . ?
K1 Si3 O3 Gd1 -115.4(8) . . . . ?
K1 Si3 C37 C38 -14.8(6) . . . . ?
K1 Si3 C37 C42 163.8(4) . . . . ?
K1 Si3 C43 C44 85.7(5) . . . . ?
K1 Si3 C43 C48 -101.7(4) . . . . ?
K1 Si3 C49 C50 -111.5(5) . . . . ?
K1 Si3 C49 C54 67.0(4) . . . . ?
K1 Si4 O4 Gd1 -176.4(9) . . . . ?
K1 Si4 C55 C56 46.3(7) . . . . ?
K1 Si4 C55 C60 -135.4(4) . . . . ?
K1 Si4 C61 C62 -72.9(4) . . . . ?
K1 Si4 C61 C66 106.7(4) . . . . ?
K1 Si4 C67 C68 128.8(5) . . . . ?
K1 Si4 C67 C72 -54.1(4) . . . . ?
K1 O7 C81 C82 173.0(14) . . . . ?
K1 O7 C81 C85 151.4(9) . . . . ?
K1 O7 C84 C83 -150.4(11) . . . . ?
K1 O7 C84 C86 173.7(11) . . . . ?
K1 C25 C26 C27 -121.3(6) . . . . ?
K1 C25 C30 C29 76.7(7) . . . . ?
K1 C26 C27 C28 -108.9(6) . . . . ?
K1 C49 C50 C51 76.7(6) . . . . ?
K1 C49 C54 C53 -100.6(6) . . . . ?
Si1 C1 C2 C3 177.5(5) . . . . ?
Si1 C1 C6 C5 -177.9(5) . . . . ?
Si1 C7 C8 C9 -174.0(4) . . . . ?
Si1 C7 C12 C11 173.8(5) . . . . ?
Si1 C13 C14 C15 178.0(5) . . . . ?
Si1 C13 C18 C17 -177.5(5) . . . . ?
Si2 C19 C20 C21 179.2(4) . . . . ?
Si2 C19 C24 C23 179.5(5) . . . . ?
Si2 C25 C26 K1 -56.4(4) . . . . ?
Si2 C25 C26 C27 -177.6(4) . . . . ?
Si2 C25 C30 C29 177.0(5) . . . . ?
Si2 C31 C32 C33 -176.8(4) . . . . ?
Si2 C31 C36 C35 176.8(5) . . . . ?
Si3 C37 C38 C39 179.7(5) . . . . ?
Si3 C37 C42 C41 -178.2(6) . . . . ?
Si3 C43 C44 C45 171.8(4) . . . . ?
Si3 C43 C48 C47 -171.6(4) . . . . ?
Si3 C49 C50 C51 178.8(5) . . . . ?
Si3 C49 C54 K1 -78.1(3) . . . . ?
Si3 C49 C54 C53 -178.7(5) . . . . ?
Si4 C55 C56 C57 179.5(5) . . . . ?
Si4 C55 C60 C59 -179.7(5) . . . . ?
Si4 C61 C62 C63 176.9(4) . . . . ?
Si4 C61 C66 C65 -177.5(5) . . . . ?
Si4 C67 C68 C69 176.7(5) . . . . ?
Si4 C67 C72 K1 58.1(4) . . . . ?
Si4 C67 C72 C71 -177.1(5) . . . . ?
O1 Si1 C1 C2 18.2(5) . . . . ?
O1 Si1 C1 C6 -164.0(4) . . . . ?
O1 Si1 C7 C8 92.2(5) . . . . ?
O1 Si1 C7 C12 -81.2(5) . . . . ?
O1 Si1 C13 C14 -162.3(5) . . . . ?
O1 Si1 C13 C18 15.5(5) . . . . ?
O2 Si2 C19 C20 61.6(5) . . . . ?
O2 Si2 C19 C24 -118.7(5) . . . . ?
O2 Si2 C25 K1 -27.36(18) . . . . ?
O2 Si2 C25 C26 23.3(5) . . . . ?
O2 Si2 C25 C30 -155.2(5) . . . . ?
O2 Si2 C31 C32 -165.2(4) . . . . ?
O2 Si2 C31 C36 18.1(5) . . . . ?
O3 Si3 C37 C38 41.5(5) . . . . ?
O3 Si3 C37 C42 -139.8(5) . . . . ?
O3 Si3 C43 C44 28.5(5) . . . . ?
O3 Si3 C43 C48 -158.9(4) . . . . ?
O3 Si3 C49 K1 4.2(2) . . . . ?
O3 Si3 C49 C50 -107.3(5) . . . . ?
O3 Si3 C49 C54 71.2(5) . . . . ?
O4 Si4 C55 C56 11.2(5) . . . . ?
O4 Si4 C55 C60 -170.6(5) . . . . ?
O4 Si4 C61 C62 -26.8(5) . . . . ?
O4 Si4 C61 C66 152.7(4) . . . . ?
O4 Si4 C67 C68 101.6(5) . . . . ?
O4 Si4 C67 C72 -81.3(5) . . . . ?
O5 C73 C74 C75 -36.2(8) . . . . ?
O6 C77 C78 C79 -32.6(7) . . . . ?
O7 C81 C82 C83 -25(3) . . . . ?
O7 C81 C85 C86 42.6(18) . . . . ?
O7 C84 C86 C85 43.3(18) . . . . ?
C1 Si1 O1 Gd1 7.6(12) . . . . ?
C1 Si1 C7 C8 -30.3(5) . . . . ?
C1 Si1 C7 C12 156.2(4) . . . . ?
C1 Si1 C13 C14 -39.9(5) . . . . ?
C1 Si1 C13 C18 138.0(5) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
C4 C5 C6 C1 0.6(10) . . . . ?
C6 C1 C2 C3 -0.4(9) . . . . ?
C7 Si1 O1 Gd1 -112.8(11) . . . . ?
C7 Si1 C1 C2 140.6(5) . . . . ?
C7 Si1 C1 C6 -41.6(5) . . . . ?
C7 Si1 C13 C14 76.2(5) . . . . ?
C7 Si1 C13 C18 -106.0(5) . . . . ?
C7 C8 C9 C10 1.2(9) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C8 C9 C10 C11 -1.8(9) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
C10 C11 C12 C7 -0.7(9) . . . . ?
C12 C7 C8 C9 -0.3(8) . . . . ?
C13 Si1 O1 Gd1 128.2(11) . . . . ?
C13 Si1 C1 C2 -103.8(5) . . . . ?
C13 Si1 C1 C6 74.0(5) . . . . ?
C13 Si1 C7 C8 -146.6(4) . . . . ?
C13 Si1 C7 C12 39.9(5) . . . . ?
C13 C14 C15 C16 -0.3(10) . . . . ?
C14 C13 C18 C17 0.5(9) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C15 C16 C17 C18 0.5(11) . . . . ?
C16 C17 C18 C13 -0.7(10) . . . . ?
C18 C13 C14 C15 0.1(9) . . . . ?
C19 Si2 O2 Gd1 3.4(7) . . . . ?
C19 Si2 O2 K1 160.2(2) . . . . ?
C19 Si2 C25 K1 -152.73(18) . . . . ?
C19 Si2 C25 C26 -102.1(4) . . . . ?
C19 Si2 C25 C30 79.5(5) . . . . ?
C19 Si2 C31 C32 -40.2(5) . . . . ?
C19 Si2 C31 C36 143.2(4) . . . . ?
C19 C20 C21 C22 1.5(9) . . . . ?
C20 C19 C24 C23 -0.8(9) . . . . ?
C20 C21 C22 C23 -1.2(9) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C22 C23 C24 C19 1.1(11) . . . . ?
C24 C19 C20 C21 -0.5(8) . . . . ?
C25 Si2 O2 Gd1 -118.5(6) . . . . ?
C25 Si2 O2 K1 38.4(2) . . . . ?
C25 Si2 C19 C20 -176.4(4) . . . . ?
C25 Si2 C19 C24 3.3(6) . . . . ?
C25 Si2 C31 C32 75.7(5) . . . . ?
C25 Si2 C31 C36 -101.0(5) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C26 C25 C30 C29 -1.5(9) . . . . ?
C26 C27 C28 C29 -1.9(9) . . . . ?
C27 C28 C29 C30 1.4(10) . . . . ?
C28 C29 C30 C25 0.4(10) . . . . ?
C30 C25 C26 K1 122.2(5) . . . . ?
C30 C25 C26 C27 0.9(8) . . . . ?
C31 Si2 O2 Gd1 123.3(6) . . . . ?
C31 Si2 O2 K1 -79.8(2) . . . . ?
C31 Si2 C19 C20 -61.5(5) . . . . ?
C31 Si2 C19 C24 118.2(5) . . . . ?
C31 Si2 C25 K1 93.40(18) . . . . ?
C31 Si2 C25 C26 144.0(4) . . . . ?
C31 Si2 C25 C30 -34.4(5) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C31 C36 C35 0.1(8) . . . . ?
C32 C33 C34 C35 -1.1(10) . . . . ?
C33 C34 C35 C36 1.2(10) . . . . ?
C34 C35 C36 C31 -0.7(9) . . . . ?
C36 C31 C32 C33 0.0(8) . . . . ?
C37 Si3 O3 Gd1 121.2(8) . . . . ?
C37 Si3 O3 K1 -123.3(2) . . . . ?
C37 Si3 C43 C44 -95.9(5) . . . . ?
C37 Si3 C43 C48 76.7(5) . . . . ?
C37 Si3 C49 K1 126.5(2) . . . . ?
C37 Si3 C49 C50 15.1(5) . . . . ?
C37 Si3 C49 C54 -166.5(4) . . . . ?
C37 C38 C39 C40 -1.2(10) . . . . ?
C38 C37 C42 C41 0.5(10) . . . . ?
C38 C39 C40 C41 0.0(11) . . . . ?
C39 C40 C41 C42 1.4(12) . . . . ?
C40 C41 C42 C37 -1.7(12) . . . . ?
C42 C37 C38 C39 1.0(9) . . . . ?
C43 Si3 O3 Gd1 0.2(8) . . . . ?
C43 Si3 O3 K1 115.6(2) . . . . ?
C43 Si3 C37 C38 166.8(4) . . . . ?
C43 Si3 C37 C42 -14.5(6) . . . . ?
C43 Si3 C49 K1 -120.35(19) . . . . ?
C43 Si3 C49 C50 128.2(5) . . . . ?
C43 Si3 C49 C54 -53.3(5) . . . . ?
C43 C44 C45 C46 -0.7(9) . . . . ?
C44 C43 C48 C47 1.4(8) . . . . ?
C44 C45 C46 C47 2.5(9) . . . . ?
C45 C46 C47 C48 -2.2(9) . . . . ?
C46 C47 C48 C43 0.3(9) . . . . ?
C48 C43 C44 C45 -1.2(8) . . . . ?
C49 Si3 O3 Gd1 -120.1(8) . . . . ?
C49 Si3 O3 K1 -4.7(2) . . . . ?
C49 Si3 C37 C38 -79.7(5) . . . . ?
C49 Si3 C37 C42 98.9(5) . . . . ?
C49 Si3 C43 C44 151.1(4) . . . . ?
C49 Si3 C43 C48 -36.3(5) . . . . ?
C49 C50 C51 C52 -0.4(9) . . . . ?
C50 C49 C54 K1 100.5(5) . . . . ?
C50 C49 C54 C53 -0.1(9) . . . . ?
C50 C51 C52 C53 0.3(10) . . . . ?
C51 C52 C53 C54 0.0(10) . . . . ?
C52 C53 C54 K1 -91.4(6) . . . . ?
C52 C53 C54 C49 0.0(10) . . . . ?
C54 C49 C50 C51 0.3(9) . . . . ?
C55 Si4 O4 Gd1 -17.7(9) . . . . ?
C55 Si4 O4 K1 158.6(2) . . . . ?
C55 Si4 C61 C62 97.4(5) . . . . ?
C55 Si4 C61 C66 -83.0(5) . . . . ?
C55 Si4 C67 C68 -22.5(5) . . . . ?
C55 Si4 C67 C72 154.5(4) . . . . ?
C55 C56 C57 C58 -0.2(10) . . . . ?
C56 C55 C60 C59 -1.5(9) . . . . ?
C56 C57 C58 C59 -0.5(11) . . . . ?
C57 C58 C59 C60 0.2(11) . . . . ?
C58 C59 C60 C55 0.8(11) . . . . ?
C60 C55 C56 C57 1.2(9) . . . . ?
C61 Si4 O4 Gd1 104.7(8) . . . . ?
C61 Si4 O4 K1 -78.9(2) . . . . ?
C61 Si4 C55 C56 -112.2(5) . . . . ?
C61 Si4 C55 C60 66.0(5) . . . . ?
C61 Si4 C67 C68 -138.5(5) . . . . ?
C61 Si4 C67 C72 38.6(5) . . . . ?
C61 C62 C63 C64 1.3(9) . . . . ?
C62 C61 C66 C65 2.1(8) . . . . ?
C62 C63 C64 C65 0.8(9) . . . . ?
C63 C64 C65 C66 -1.4(9) . . . . ?
C64 C65 C66 C61 -0.2(9) . . . . ?
C66 C61 C62 C63 -2.7(8) . . . . ?
C67 Si4 O4 Gd1 -139.3(7) . . . . ?
C67 Si4 O4 K1 37.0(3) . . . . ?
C67 Si4 C55 C56 135.2(5) . . . . ?
C67 Si4 C55 C60 -46.6(5) . . . . ?
C67 Si4 C61 C62 -147.5(4) . . . . ?
C67 Si4 C61 C66 32.0(5) . . . . ?
C67 C68 C69 C70 -1.3(10) . . . . ?
C68 C67 C72 K1 -124.6(4) . . . . ?
C68 C67 C72 C71 0.1(9) . . . . ?
C68 C69 C70 C71 3.6(11) . . . . ?
C69 C70 C71 C72 -3.9(10) . . . . ?
C70 C71 C72 K1 111.9(6) . . . . ?
C70 C71 C72 C67 2.0(10) . . . . ?
C72 C67 C68 C69 -0.5(9) . . . . ?
C73 O5 C76 C75 2.8(6) . . . . ?
C73 C74 C75 C76 36.9(7) . . . . ?
C74 C75 C76 O5 -25.2(7) . . . . ?
C76 O5 C73 C74 21.1(7) . . . . ?
C77 O6 C80 C79 8.2(7) . . . . ?
C77 C78 C79 C80 37.0(8) . . . . ?
C78 C79 C80 O6 -28.6(8) . . . . ?
C80 O6 C77 C78 15.5(7) . . . . ?
C81 O7 C84 C83 18.0(14) . . . . ?
C81 O7 C84 C86 -17.9(14) . . . . ?
C81 C82 C83 C84 33(3) . . . . ?
C81 C85 C86 C84 -51(2) . . . . ?
C82 C83 C84 O7 -32(2) . . . . ?
C84 O7 C81 C82 4.8(17) . . . . ?
C84 O7 C81 C85 -16.8(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 304 electrons were 
found in a volume of 1492Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.771 0.000 0.500 746.4 151.8 '4 THF'
2 -0.555 0.500 0.000 746.4 151.8 '4 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-05-21
_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 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# 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_aw611
_database_code_depnum_ccdc_archive 'CCDC 2104732'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-03-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT094_aw611               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       7.13 Report
RESPONSE: This sort of residual density is almost ignorable and quite common 
          in structures containing Neodymium atoms.
		  This residual density is not certainly due to 
		  wrongly assigned atom types or caused by unaccounted for twinning.

;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H75 K2 Nd O5 Si5, 3(C7 H8), 1[C7H8]'
_chemical_formula_sum            'C111 H99 K2 Nd O5 Si5'
_chemical_formula_weight         1875.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C118 H107 K2 Nd O5 Si5'
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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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'

_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                   19.0352(2)
_cell_length_b                   23.9418(2)
_cell_length_c                   22.3713(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.2121(10)
_cell_angle_gamma                90
_cell_volume                     10187.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25521
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.5550
_cell_measurement_theta_min      3.4800
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    5.576
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3892
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0952
-1 0 2 0.0439
0 -1 0 0.1305
0 1 0 0.0936
-1 0 -1 0.0332
1 0 1 0.0116
-1 -1 -1 0.0820

_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 0.0002 -1.9999 0.0669 0.1418 -0.0116
-1.0000 -0.0002 1.9999 -0.0669 -0.1418 0.0116
-0.0000 -1.0000 -0.0000 0.0571 -0.0258 0.0146
0.0000 1.0000 0.0000 -0.0571 0.0258 -0.0146
-1.0000 0.0001 -1.0000 0.0273 0.0008 -0.1049
1.0000 -0.0001 1.0000 -0.0273 -0.0008 0.1049
-1.0000 -0.9999 -1.0000 0.0843 -0.0250 -0.0902

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83289
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.881
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -39.00   1.00    9.00    --  -40.66 108.00-155.00   43
  2  ω     24.00  78.00   1.00    9.00    --   40.66-108.00 107.00   54
  3  ω    117.00 142.00   1.00   36.00    --  109.35 108.00-155.00   25
  4  ω     40.00  88.00   1.00   36.00    --  109.35-108.00 107.00   48
  5  ω    -70.00  -6.00   1.00    9.00    --  -40.66 125.00 -90.00   64
  6  ω    -53.00 -10.00   1.00    9.00    --  -40.66 125.00-150.00   43
  7  ω   -115.00 -24.00   1.00    9.00    --  -40.66 -38.00  60.00   91
  8  ω   -112.00 -18.00   1.00    9.00    --  -40.66 -38.00 150.00   94
  9  ω     37.00 110.00   1.00    9.00    --   40.66  57.00   0.00   73
 10  ω    105.00 132.00   1.00   36.00    --  109.35 -77.00-120.00   27
 11  ω     53.00  79.00   1.00   36.00    --  109.35 -77.00-120.00   26
 12  ω    103.00 175.00   1.00   36.00    --  109.35  77.00 -90.00   72
 13  ω     38.00 109.00   1.00   36.00    --  109.35-111.00 150.00   71
 14  ω     95.00 177.00   1.00   36.00    --  109.35  45.00-120.00   82
 15  ω     33.00 108.00   1.00   36.00    --  109.35-111.00 -30.00   75
 16  ω     37.00 108.00   1.00   36.00    --  109.35-111.00  60.00   71
 17  ω    122.00 152.00   1.00   36.00    --  109.35 111.00-180.00   30
 18  ω    111.00 159.00   1.00   36.00    --  109.35 111.00  90.00   48
 19  ω     36.00 109.00   1.00   36.00    --  109.35-111.00-150.00   73
 20  ω     87.00 177.00   1.00   36.00    --  109.35  45.00-180.00   90
 21  ω     82.00 109.00   1.00   36.00    --  109.35-111.00-120.00   27
 22  ω    145.00 170.00   1.00   36.00    --  109.35 111.00 -90.00   25
 23  ω     42.00 135.00   1.00   36.00    --  109.35 -45.00 150.00   93
 24  ω    104.00 178.00   1.00   36.00    --  109.35  77.00 120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0041215000
_diffrn_orient_matrix_UB_12      -0.0570905000
_diffrn_orient_matrix_UB_13      -0.0313791000
_diffrn_orient_matrix_UB_21      0.0467412000
_diffrn_orient_matrix_UB_22      0.0257811000
_diffrn_orient_matrix_UB_23      -0.0475225000
_diffrn_orient_matrix_UB_31      0.0660410000
_diffrn_orient_matrix_UB_32      -0.0146134000
_diffrn_orient_matrix_UB_33      0.0388192000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17408
_reflns_number_total             20610
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         3.837
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         20610
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.051
_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)+(0.0782P)²+7.1585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2-C25B \\sim Si2-C25A
 with sigma of 0.01
 Si1-C1A \\sim Si1-C1B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C2A \\sim C2B \\sim C3A \\sim C3B \\sim C4A \\sim C4B \\sim
C5A \\sim C5B \\sim C6A \\sim C6B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C25A \\sim C25B \\sim C26A \\sim C26B \\sim C27A \\sim C27B \\sim C28A \\sim
C28B \\sim C29A \\sim C29B \\sim C30A \\sim C30B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=FVAR(1)
 Sof(C25B)=Sof(C30B)=Sof(H30B)=Sof(C29B)=Sof(H29B)=Sof(C28B)=Sof(H28B)=
 Sof(C27B)=Sof(H27B)=Sof(C26B)=Sof(H26B)=1-FVAR(2)
 Sof(C25A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=
 Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(H26A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C30A(H30A), C29A(H29A), C28A(H28A), C27A(H27A),
 C26A(H26A), C30B(H30B), C29B(H29B), C28B(H28B), C27B(H27B), C26B(H26B),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
  C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94),
  C95(H95), C96(H96), C99(H99), C100(H100), C101(H101), C102(H102), C103(H103),
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110)
5.b Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B), C25A(C30A,C29A,C28A,C27A,
 C26A), C25B(C30B,C29B,C28B,C27B,C26B)
5.c Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C104(H10A,H10B,H10C), C111(H11A,H11B,H11C)
;
_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
Nd1 Nd 0.30836(2) 0.39404(2) 0.21971(2) 0.02048(6) Uani 1 1 d . . . . .
K1 K 0.48482(4) 0.41027(3) 0.16025(4) 0.03277(16) Uani 1 1 d . . . . .
K2 K 0.14456(4) 0.48155(3) 0.23290(4) 0.03343(16) Uani 1 1 d . . . . .
Si1 Si 0.34248(5) 0.50872(4) 0.11764(4) 0.02534(18) Uani 1 1 d D . . . .
Si2 Si 0.38104(5) 0.25863(4) 0.16696(5) 0.02807(19) Uani 1 1 d D . . . .
Si3 Si 0.47851(5) 0.41390(4) 0.31840(4) 0.02685(19) Uani 1 1 d . . . . .
Si4 Si 0.20838(5) 0.40155(4) 0.36215(4) 0.0288(2) Uani 1 1 d . . . . .
Si5 Si 0.13307(5) 0.37627(4) 0.12865(5) 0.0316(2) Uani 1 1 d . . . . .
O1 O 0.35413(13) 0.44846(11) 0.14666(12) 0.0322(5) Uani 1 1 d . . . . .
O2 O 0.33761(15) 0.30794(10) 0.19597(13) 0.0351(6) Uani 1 1 d . . . . .
O3 O 0.41681(13) 0.40524(11) 0.26833(12) 0.0315(5) Uani 1 1 d . . . . .
O4 O 0.24687(14) 0.41588(11) 0.30141(12) 0.0326(5) Uani 1 1 d . . . . .
O5 O 0.19958(13) 0.39820(10) 0.16784(13) 0.0321(6) Uani 1 1 d . . . . .
C1A C 0.2760(3) 0.5536(3) 0.1607(3) 0.0295(15) Uani 0.605(10) 1 d DG U P A 1
C2A C 0.2145(3) 0.5723(3) 0.1317(2) 0.0360(15) Uani 0.605(10) 1 d G U P A 1
H2A H 0.206845 0.565632 0.090062 0.043 Uiso 0.605(10) 1 calc R U P A 1
C3A C 0.1643(3) 0.6006(2) 0.1635(3) 0.0388(16) Uani 0.605(10) 1 d G U P A 1
H3A H 0.122313 0.613304 0.143608 0.047 Uiso 0.605(10) 1 calc R U P A 1
C4A C 0.1756(3) 0.6103(2) 0.2244(3) 0.0424(17) Uani 0.605(10) 1 d G U P A 1
H4A H 0.141254 0.629615 0.246095 0.051 Uiso 0.605(10) 1 calc R U P A 1
C5A C 0.2370(3) 0.5916(3) 0.2534(2) 0.0438(17) Uani 0.605(10) 1 d G U P A 1
H5A H 0.244727 0.598254 0.295038 0.053 Uiso 0.605(10) 1 calc R U P A 1
C6A C 0.2873(3) 0.5633(3) 0.2216(3) 0.0388(16) Uani 0.605(10) 1 d G U P A 1
H6A H 0.329260 0.550581 0.241493 0.047 Uiso 0.605(10) 1 calc R U P A 1
C1B C 0.2813(5) 0.5455(4) 0.1694(4) 0.033(2) Uani 0.395(10) 1 d DG U P A 2
C2B C 0.2234(6) 0.5764(4) 0.1488(4) 0.0336(19) Uani 0.395(10) 1 d G U P A 2
H2B H 0.211531 0.577929 0.107247 0.040 Uiso 0.395(10) 1 calc R U P A 2
C3B C 0.1830(5) 0.6050(3) 0.1892(5) 0.0373(19) Uani 0.395(10) 1 d G U P A 2
H3B H 0.143427 0.626168 0.175171 0.045 Uiso 0.395(10) 1 calc R U P A 2
C4B C 0.2004(5) 0.6028(3) 0.2501(4) 0.042(2) Uani 0.395(10) 1 d G U P A 2
H4B H 0.172713 0.622373 0.277642 0.051 Uiso 0.395(10) 1 calc R U P A 2
C5B C 0.2582(5) 0.5719(4) 0.2706(3) 0.044(2) Uani 0.395(10) 1 d G U P A 2
H5B H 0.270103 0.570337 0.312190 0.053 Uiso 0.395(10) 1 calc R U P A 2
C6B C 0.2987(4) 0.5432(4) 0.2302(4) 0.036(2) Uani 0.395(10) 1 d G U P A 2
H6B H 0.338208 0.522097 0.244268 0.044 Uiso 0.395(10) 1 calc R U P A 2
C7 C 0.30645(18) 0.50528(15) 0.03862(16) 0.0278(7) Uani 1 1 d . . . . .
C8 C 0.2823(2) 0.45472(18) 0.0146(2) 0.0401(9) Uani 1 1 d . . . . .
H8 H 0.284952 0.422004 0.038663 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2546(3) 0.4511(2) -0.0436(2) 0.0536(12) Uani 1 1 d . . . . .
H9 H 0.238521 0.416280 -0.059098 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2505(2) 0.4985(3) -0.0788(2) 0.0546(13) Uani 1 1 d . . . . .
H10 H 0.231294 0.496259 -0.118544 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2744(3) 0.5492(2) -0.0562(2) 0.0524(12) Uani 1 1 d . . . . .
H11 H 0.271667 0.581740 -0.080510 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3023(2) 0.55260(18) 0.00172(19) 0.0397(9) Uani 1 1 d . . . . .
H12 H 0.318811 0.587516 0.016723 0.048 Uiso 1 1 calc R U . . .
C13 C 0.43146(19) 0.54402(14) 0.11632(16) 0.0285(7) Uani 1 1 d . . . . .
C14 C 0.4532(2) 0.58789(17) 0.15410(19) 0.0359(8) Uani 1 1 d . . . . .
H14 H 0.419913 0.605974 0.178063 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5228(2) 0.60525(19) 0.1569(2) 0.0458(10) Uani 1 1 d . . . . .
H15 H 0.536296 0.635759 0.181997 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5732(2) 0.5786(2) 0.1236(2) 0.0447(10) Uani 1 1 d . . . . .
H16 H 0.621132 0.589473 0.127127 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5522(2) 0.53592(18) 0.0851(2) 0.0387(9) Uani 1 1 d . . . . .
H17 H 0.585723 0.517948 0.061257 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4827(2) 0.51948(16) 0.08141(18) 0.0340(8) Uani 1 1 d . . . . .
H18 H 0.469095 0.490550 0.054287 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3178(2) 0.20894(14) 0.12872(17) 0.0293(7) Uani 1 1 d . . . . .
C20 C 0.2471(2) 0.21296(17) 0.1424(2) 0.0373(8) Uani 1 1 d . . . . .
H20 H 0.233523 0.240327 0.170407 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1963(2) 0.1788(2) 0.1167(2) 0.0490(11) Uani 1 1 d . . . . .
H21 H 0.148366 0.183142 0.126159 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2159(3) 0.13793(19) 0.0769(2) 0.0506(12) Uani 1 1 d . . . . .
H22 H 0.181257 0.113878 0.059151 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2852(3) 0.13198(18) 0.0629(2) 0.0457(10) Uani 1 1 d . . . . .
H23 H 0.298388 0.103549 0.035884 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3361(2) 0.16755(16) 0.08811(18) 0.0362(8) Uani 1 1 d . . . . .
H24 H 0.383688 0.163631 0.077597 0.043 Uiso 1 1 calc R U . . .
C25A C 0.4400(6) 0.2213(4) 0.2236(4) 0.0364(14) Uani 0.529(12) 1 d DG U P B 1
C30A C 0.4422(6) 0.2369(4) 0.2835(5) 0.0387(13) Uani 0.529(12) 1 d G U P B 1
H30A H 0.413521 0.266714 0.296381 0.046 Uiso 0.529(12) 1 calc R U P B 1
C29A C 0.4862(5) 0.2089(4) 0.3244(3) 0.0443(15) Uani 0.529(12) 1 d G U P B 1
H29A H 0.487649 0.219604 0.365348 0.053 Uiso 0.529(12) 1 calc R U P B 1
C28A C 0.5281(5) 0.1653(3) 0.3055(3) 0.0475(15) Uani 0.529(12) 1 d G U P B 1
H28A H 0.558203 0.146174 0.333510 0.057 Uiso 0.529(12) 1 calc R U P B 1
C27A C 0.5260(4) 0.1497(3) 0.2456(3) 0.0438(14) Uani 0.529(12) 1 d G U P B 1
H27A H 0.554630 0.119853 0.232705 0.053 Uiso 0.529(12) 1 calc R U P B 1
C26A C 0.4820(5) 0.1776(4) 0.2047(3) 0.0392(14) Uani 0.529(12) 1 d G U P B 1
H26A H 0.480501 0.166962 0.163737 0.047 Uiso 0.529(12) 1 calc R U P B 1
C25B C 0.4329(7) 0.2187(4) 0.2270(5) 0.0361(14) Uani 0.471(12) 1 d DG U P B 2
C30B C 0.4334(7) 0.2397(4) 0.2849(5) 0.0398(13) Uani 0.471(12) 1 d G U P B 2
H30B H 0.410688 0.274060 0.292855 0.048 Uiso 0.471(12) 1 calc R U P B 2
C29B C 0.4672(5) 0.2103(4) 0.3313(4) 0.0443(15) Uani 0.471(12) 1 d G U P B 2
H29B H 0.467580 0.224676 0.370931 0.053 Uiso 0.471(12) 1 calc R U P B 2
C28B C 0.5005(5) 0.1600(3) 0.3198(3) 0.0447(15) Uani 0.471(12) 1 d G U P B 2
H28B H 0.523566 0.139956 0.351459 0.054 Uiso 0.471(12) 1 calc R U P B 2
C27B C 0.4999(5) 0.1390(3) 0.2618(4) 0.0451(15) Uani 0.471(12) 1 d G U P B 2
H27B H 0.522660 0.104619 0.253910 0.054 Uiso 0.471(12) 1 calc R U P B 2
C26B C 0.4661(5) 0.1683(4) 0.2154(3) 0.0413(15) Uani 0.471(12) 1 d G U P B 2
H26B H 0.465768 0.154002 0.175833 0.050 Uiso 0.471(12) 1 calc R U P B 2
C31 C 0.4436(2) 0.28848(15) 0.11136(19) 0.0365(8) Uani 1 1 d . . . . .
C32 C 0.5162(2) 0.28765(18) 0.1200(2) 0.0460(10) Uani 1 1 d . . . . .
H32 H 0.536489 0.267640 0.153078 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5608(3) 0.3160(2) 0.0808(3) 0.0656(17) Uani 1 1 d . . . . .
H33 H 0.610349 0.315055 0.087479 0.079 Uiso 1 1 calc R U . . .
C34 C 0.5315(3) 0.3448(2) 0.0328(3) 0.0681(17) Uani 1 1 d . . . . .
H34 H 0.560961 0.363882 0.006272 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4604(3) 0.3459(2) 0.0233(2) 0.0637(15) Uani 1 1 d . . . . .
H35 H 0.440572 0.365806 -0.009965 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4165(3) 0.3182(2) 0.0620(2) 0.0474(10) Uani 1 1 d . . . . .
H36 H 0.367077 0.319606 0.054650 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4750(2) 0.36499(15) 0.38383(17) 0.0309(7) Uani 1 1 d . . . . .
C38 C 0.5349(2) 0.34876(18) 0.41762(19) 0.0399(9) Uani 1 1 d . . . . .
H38 H 0.579728 0.361720 0.406434 0.048 Uiso 1 1 calc R U . . .
C39 C 0.5304(3) 0.3141(2) 0.4672(2) 0.0507(12) Uani 1 1 d . . . . .
H39 H 0.571814 0.303277 0.489352 0.061 Uiso 1 1 calc R U . . .
C40 C 0.4651(3) 0.29539(19) 0.4842(2) 0.0528(12) Uani 1 1 d . . . . .
H40 H 0.461548 0.271678 0.517959 0.063 Uiso 1 1 calc R U . . .
C41 C 0.4058(3) 0.3113(2) 0.4519(2) 0.0526(12) Uani 1 1 d . . . . .
H41 H 0.360992 0.298738 0.463561 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4106(2) 0.34573(17) 0.4021(2) 0.0383(9) Uani 1 1 d . . . . .
H42 H 0.368950 0.356268 0.380265 0.046 Uiso 1 1 calc R U . . .
C43 C 0.47849(19) 0.48756(15) 0.34815(17) 0.0305(7) Uani 1 1 d . . . . .
C44 C 0.4550(3) 0.5301(2) 0.3110(2) 0.0552(13) Uani 1 1 d . . . . .
H44 H 0.440303 0.521550 0.270964 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4523(4) 0.5855(2) 0.3305(3) 0.0668(17) Uani 1 1 d . . . . .
H45 H 0.435885 0.614032 0.303998 0.080 Uiso 1 1 calc R U . . .
C46 C 0.4735(3) 0.59859(18) 0.3883(2) 0.0471(10) Uani 1 1 d . . . . .
H46 H 0.471379 0.636077 0.402073 0.056 Uiso 1 1 calc R U . . .
C47 C 0.4976(2) 0.55696(18) 0.4259(2) 0.0414(9) Uani 1 1 d . . . . .
H47 H 0.512983 0.565668 0.465758 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4996(2) 0.50200(17) 0.40584(19) 0.0378(9) Uani 1 1 d . . . . .
H48 H 0.515999 0.473605 0.432573 0.045 Uiso 1 1 calc R U . . .
C49 C 0.56529(18) 0.40269(17) 0.28108(17) 0.0315(7) Uani 1 1 d . . . . .
C50 C 0.5891(2) 0.34867(18) 0.26902(19) 0.0393(9) Uani 1 1 d . . . . .
H50 H 0.565646 0.317581 0.285504 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6463(2) 0.3395(2) 0.2335(2) 0.0503(11) Uani 1 1 d . . . . .
H51 H 0.662029 0.302432 0.226784 0.060 Uiso 1 1 calc R U . . .
C52 C 0.6803(3) 0.3838(3) 0.2080(2) 0.0551(12) Uani 1 1 d . . . . .
H52 H 0.718669 0.377525 0.182905 0.066 Uiso 1 1 calc R U . . .
C53 C 0.6580(2) 0.4378(2) 0.2195(2) 0.0545(12) Uani 1 1 d . . . . .
H53 H 0.680991 0.468714 0.202164 0.065 Uiso 1 1 calc R U . . .
C54 C 0.6020(2) 0.4467(2) 0.2562(2) 0.0415(9) Uani 1 1 d . . . . .
H54 H 0.588235 0.483951 0.264674 0.050 Uiso 1 1 calc R U . . .
C55 C 0.1915(2) 0.32477(16) 0.37195(17) 0.0333(8) Uani 1 1 d . . . . .
C56 C 0.2344(2) 0.28479(18) 0.34547(19) 0.0403(9) Uani 1 1 d . . . . .
H56 H 0.270877 0.297064 0.320825 0.048 Uiso 1 1 calc R U . . .
C57 C 0.2252(3) 0.22819(19) 0.3541(2) 0.0538(12) Uani 1 1 d . . . . .
H57 H 0.255309 0.202207 0.335751 0.065 Uiso 1 1 calc R U . . .
C58 C 0.1718(3) 0.20925(18) 0.3897(2) 0.0525(12) Uani 1 1 d . . . . .
H58 H 0.164982 0.170363 0.395650 0.063 Uiso 1 1 calc R U . . .
C59 C 0.1287(3) 0.24761(19) 0.4164(2) 0.0482(11) Uani 1 1 d . . . . .
H59 H 0.092175 0.235136 0.440869 0.058 Uiso 1 1 calc R U . . .
C60 C 0.1389(2) 0.30470(17) 0.4074(2) 0.0410(9) Uani 1 1 d . . . . .
H60 H 0.108838 0.330553 0.426013 0.049 Uiso 1 1 calc R U . . .
C61 C 0.2587(2) 0.42611(16) 0.43111(18) 0.0332(8) Uani 1 1 d . . . . .
C62 C 0.2533(2) 0.39806(19) 0.4854(2) 0.0427(9) Uani 1 1 d . . . . .
H62 H 0.224657 0.365637 0.486751 0.051 Uiso 1 1 calc R U . . .
C63 C 0.2885(3) 0.4159(2) 0.5376(2) 0.0518(11) Uani 1 1 d . . . . .
H63 H 0.285191 0.395237 0.573621 0.062 Uiso 1 1 calc R U . . .
C64 C 0.3284(2) 0.4641(2) 0.5363(2) 0.0500(11) Uani 1 1 d . . . . .
H64 H 0.350987 0.477743 0.572039 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3355(2) 0.4926(2) 0.4828(2) 0.0499(11) Uani 1 1 d . . . . .
H65 H 0.364073 0.525098 0.481546 0.060 Uiso 1 1 calc R U . . .
C66 C 0.3009(2) 0.47354(18) 0.4312(2) 0.0402(9) Uani 1 1 d . . . . .
H66 H 0.306170 0.493373 0.394901 0.048 Uiso 1 1 calc R U . . .
C67 C 0.1211(2) 0.43957(15) 0.35877(18) 0.0327(8) Uani 1 1 d . . . . .
C68 C 0.0604(2) 0.41613(17) 0.33426(19) 0.0366(8) Uani 1 1 d . . . . .
H68 H 0.059730 0.377553 0.324315 0.044 Uiso 1 1 calc R U . . .
C69 C -0.0001(2) 0.4483(2) 0.3238(2) 0.0469(10) Uani 1 1 d . . . . .
H69 H -0.041660 0.431528 0.307331 0.056 Uiso 1 1 calc R U . . .
C70 C 0.0006(3) 0.5051(2) 0.3376(2) 0.0498(11) Uani 1 1 d . . . . .
H70 H -0.040188 0.527205 0.329880 0.060 Uiso 1 1 calc R U . . .
C71 C 0.0606(3) 0.52889(18) 0.3624(2) 0.0456(10) Uani 1 1 d . . . . .
H71 H 0.061129 0.567490 0.372203 0.055 Uiso 1 1 calc R U . . .
C72 C 0.1198(2) 0.49699(17) 0.37296(19) 0.0383(9) Uani 1 1 d . . . . .
H72 H 0.160905 0.513995 0.390223 0.046 Uiso 1 1 calc R U . . .
C73 C 0.08776(19) 0.31662(16) 0.16554(18) 0.0321(7) Uani 1 1 d . . . . .
C74 C 0.1087(2) 0.2980(2) 0.2223(2) 0.0427(9) Uani 1 1 d . . . . .
H74 H 0.146193 0.316538 0.243326 0.051 Uiso 1 1 calc R U . . .
C75 C 0.0763(3) 0.2533(2) 0.2490(2) 0.0541(12) Uani 1 1 d . . . . .
H75 H 0.092011 0.240926 0.287613 0.065 Uiso 1 1 calc R U . . .
C76 C 0.0209(3) 0.2266(2) 0.2192(2) 0.0541(12) Uani 1 1 d . . . . .
H76 H -0.001741 0.196156 0.237778 0.065 Uiso 1 1 calc R U . . .
C77 C -0.0018(2) 0.24358(19) 0.1632(2) 0.0470(10) Uani 1 1 d . . . . .
H77 H -0.040032 0.225264 0.142986 0.056 Uiso 1 1 calc R U . . .
C78 C 0.0319(2) 0.28780(17) 0.1365(2) 0.0404(9) Uani 1 1 d . . . . .
H78 H 0.016823 0.298987 0.097347 0.049 Uiso 1 1 calc R U . . .
C79 C 0.1549(2) 0.34882(17) 0.05277(19) 0.0396(8) Uani 1 1 d . U . . .
C80 C 0.1071(3) 0.3483(2) 0.0038(2) 0.0586(11) Uani 1 1 d . U . . .
H80 H 0.063765 0.367822 0.005048 0.070 Uiso 1 1 calc R U . . .
C81 C 0.1254(4) 0.3172(3) -0.0490(3) 0.0705(13) Uani 1 1 d . U . . .
H81 H 0.093181 0.316477 -0.082494 0.085 Uiso 1 1 calc R U . . .
C82 C 0.1865(4) 0.2892(3) -0.0521(3) 0.0706(13) Uani 1 1 d . U . . .
H82 H 0.196892 0.268842 -0.087063 0.085 Uiso 1 1 calc R U . . .
C83 C 0.2330(3) 0.2905(2) -0.0045(3) 0.0621(12) Uani 1 1 d . U . . .
H83 H 0.276778 0.271752 -0.006666 0.075 Uiso 1 1 calc R U . . .
C84 C 0.2170(3) 0.31914(18) 0.0471(2) 0.0450(9) Uani 1 1 d . U . . .
H84 H 0.250017 0.318426 0.080082 0.054 Uiso 1 1 calc R U . . .
C85 C 0.0643(2) 0.43346(17) 0.1178(2) 0.0415(10) Uani 1 1 d . . . . .
C86 C 0.0028(2) 0.4335(2) 0.1488(3) 0.0538(12) Uani 1 1 d . . . . .
H86 H -0.005802 0.403953 0.175903 0.065 Uiso 1 1 calc R U . . .
C87 C -0.0464(3) 0.4758(3) 0.1413(4) 0.0751(19) Uani 1 1 d . . . . .
H87 H -0.088439 0.474890 0.162827 0.090 Uiso 1 1 calc R U . . .
C88 C -0.0341(3) 0.5195(2) 0.1022(3) 0.075(2) Uani 1 1 d . . . . .
H88 H -0.067894 0.548374 0.096614 0.090 Uiso 1 1 calc R U . . .
C89 C 0.0261(3) 0.5207(2) 0.0722(3) 0.0748(19) Uani 1 1 d . . . . .
H89 H 0.035024 0.550976 0.046110 0.090 Uiso 1 1 calc R U . . .
C90 C 0.0753(3) 0.4779(2) 0.0793(3) 0.0602(14) Uani 1 1 d . . . . .
H90 H 0.117103 0.479092 0.057435 0.072 Uiso 1 1 calc R U . . .
C91 C 0.0946(2) 0.4429(2) 0.5416(2) 0.0492(11) Uani 1 1 d . . . . .
C92 C 0.1135(3) 0.4008(2) 0.5820(3) 0.0570(13) Uani 1 1 d . . . . .
H92 H 0.149426 0.407379 0.611854 0.068 Uiso 1 1 calc R U . . .
C93 C 0.0802(3) 0.3493(2) 0.5789(3) 0.0628(15) Uani 1 1 d . . . . .
H93 H 0.093710 0.320623 0.606376 0.075 Uiso 1 1 calc R U . . .
C94 C 0.0281(3) 0.3395(2) 0.5363(2) 0.0522(12) Uani 1 1 d . . . . .
H94 H 0.005325 0.304150 0.534498 0.063 Uiso 1 1 calc R U . . .
C95 C 0.0085(3) 0.3808(2) 0.4962(2) 0.0489(11) Uani 1 1 d . . . . .
H95 H -0.028021 0.374054 0.466937 0.059 Uiso 1 1 calc R U . . .
C96 C 0.0421(2) 0.43244(19) 0.4985(2) 0.0462(10) Uani 1 1 d . . . . .
H96 H 0.028952 0.460625 0.470329 0.055 Uiso 1 1 calc R U . . .
C97 C 0.1313(3) 0.4991(2) 0.5440(3) 0.0635(14) Uani 1 1 d . . . . .
H97A H 0.179940 0.494598 0.531898 0.095 Uiso 1 1 calc R U . . .
H97B H 0.131188 0.513753 0.584876 0.095 Uiso 1 1 calc R U . . .
H97C H 0.106611 0.525130 0.516746 0.095 Uiso 1 1 calc R U . . .
C98 C 0.1895(3) 0.6530(3) 0.6322(3) 0.0661(15) Uani 1 1 d . . . . .
C99 C 0.1606(4) 0.6852(3) 0.5876(3) 0.0691(16) Uani 1 1 d . . . . .
H99 H 0.180803 0.684721 0.549456 0.083 Uiso 1 1 calc R U . . .
C100 C 0.1014(5) 0.7194(3) 0.5964(3) 0.085(2) Uani 1 1 d . . . . .
H100 H 0.083689 0.742667 0.564897 0.102 Uiso 1 1 calc R U . . .
C101 C 0.0698(4) 0.7192(3) 0.6497(3) 0.0722(16) Uani 1 1 d . . . . .
H101 H 0.029039 0.741066 0.655720 0.087 Uiso 1 1 calc R U . . .
C102 C 0.0987(3) 0.6859(3) 0.6953(3) 0.0688(15) Uani 1 1 d . . . . .
H102 H 0.077215 0.685598 0.732929 0.083 Uiso 1 1 calc R U . . .
C103 C 0.1570(3) 0.6538(3) 0.6879(3) 0.0727(17) Uani 1 1 d . . . . .
H103 H 0.175773 0.632022 0.720273 0.087 Uiso 1 1 calc R U . . .
C104 C 0.2516(4) 0.6171(4) 0.6232(4) 0.096(3) Uani 1 1 d . . . . .
H10A H 0.288951 0.626697 0.652796 0.144 Uiso 1 1 calc R U . . .
H10B H 0.268560 0.623108 0.582831 0.144 Uiso 1 1 calc R U . . .
H10C H 0.238505 0.577830 0.627846 0.144 Uiso 1 1 calc R U . . .
C105 C 0.3328(3) 0.1794(3) 0.5558(3) 0.0666(16) Uani 1 1 d . . . . .
C106 C 0.3426(3) 0.1836(3) 0.6168(3) 0.0669(16) Uani 1 1 d . . . . .
H106 H 0.376837 0.160760 0.636818 0.080 Uiso 1 1 calc R U . . .
C107 C 0.3040(3) 0.2204(3) 0.6493(3) 0.0671(15) Uani 1 1 d . . . . .
H107 H 0.312053 0.222610 0.691377 0.081 Uiso 1 1 calc R U . . .
C108 C 0.2543(3) 0.2538(3) 0.6223(3) 0.0700(16) Uani 1 1 d . . . . .
H108 H 0.228512 0.279511 0.645173 0.084 Uiso 1 1 calc R U . . .
C109 C 0.2420(3) 0.2498(3) 0.5615(3) 0.0733(18) Uani 1 1 d . . . . .
H109 H 0.206686 0.272142 0.542179 0.088 Uiso 1 1 calc R U . . .
C110 C 0.2814(3) 0.2129(3) 0.5284(3) 0.077(2) Uani 1 1 d . . . . .
H110 H 0.273051 0.210656 0.486344 0.092 Uiso 1 1 calc R U . . .
C111 C 0.3756(4) 0.1394(4) 0.5201(4) 0.099(3) Uani 1 1 d . . . . .
H11A H 0.352504 0.102783 0.518672 0.148 Uiso 1 1 calc R U . . .
H11B H 0.422675 0.135583 0.539018 0.148 Uiso 1 1 calc R U . . .
H11C H 0.379551 0.153696 0.479317 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 K1 3.6808(8) . ?
Nd1 K2 3.7774(8) . ?
Nd1 O1 2.289(2) . ?
Nd1 O2 2.206(2) . ?
Nd1 O3 2.311(2) . ?
Nd1 O4 2.269(3) . ?
Nd1 O5 2.336(2) . ?
K1 O1 2.657(3) . ?
K1 O3 2.789(3) . ?
K1 C18 3.153(4) . ?
K1 C31 3.201(4) . ?
K1 C32 3.135(4) . ?
K1 C33 3.248(5) . ?
K1 C34 3.402(5) . ?
K1 C35 3.444(6) . ?
K1 C36 3.340(5) . ?
K1 C49 3.060(4) . ?
K1 C50 3.415(4) . ?
K1 C54 3.158(4) . ?
K2 O4 2.895(3) . ?
K2 O5 2.705(3) . ?
K2 C3A 3.274(6) . ?
K2 C4A 3.145(5) . ?
K2 C5A 3.193(6) . ?
K2 C3B 3.207(8) . ?
K2 C4B 3.110(8) . ?
K2 C5B 3.151(8) . ?
K2 C67 3.039(4) . ?
K2 C68 3.231(4) . ?
K2 C72 3.208(4) . ?
K2 C85 3.161(4) . ?
Si1 O1 1.594(3) . ?
Si1 C1A 1.945(4) . ?
Si1 C1B 1.891(5) . ?
Si1 C7 1.873(4) . ?
Si1 C13 1.894(4) . ?
Si2 O2 1.594(3) . ?
Si2 C19 1.875(4) . ?
Si2 C25A 1.886(4) . ?
Si2 C25B 1.895(5) . ?
Si2 C31 1.895(4) . ?
Si3 O3 1.605(3) . ?
Si3 C37 1.878(4) . ?
Si3 C43 1.885(4) . ?
Si3 C49 1.898(4) . ?
Si4 O4 1.606(3) . ?
Si4 C55 1.880(4) . ?
Si4 C61 1.878(4) . ?
Si4 C67 1.894(4) . ?
Si5 O5 1.601(3) . ?
Si5 C73 1.876(4) . ?
Si5 C79 1.881(5) . ?
Si5 C85 1.904(4) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C7 C8 1.395(5) . ?
C7 C12 1.402(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(5) . ?
C13 C18 1.402(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C19 C24 1.397(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(6) . ?
C24 H24 0.9500 . ?
C25A C30A 1.3900 . ?
C25A C26A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C25B C30B 1.3900 . ?
C25B C26B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C28B 1.3900 . ?
C28B H28B 0.9500 . ?
C28B C27B 1.3900 . ?
C27B H27B 0.9500 . ?
C27B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C31 C32 1.388(6) . ?
C31 C36 1.395(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.418(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(5) . ?
C37 C42 1.386(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(6) . ?
C43 C48 1.381(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(6) . ?
C49 C54 1.392(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.403(6) . ?
C55 C60 1.387(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(6) . ?
C61 C66 1.392(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.383(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(6) . ?
C67 C72 1.411(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.393(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.373(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.375(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.389(6) . ?
C73 C78 1.405(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.384(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.371(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.396(6) . ?
C79 C84 1.390(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.450(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.345(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.358(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.387(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.384(7) . ?
C85 C90 1.389(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.384(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.389(10) . ?
C88 H88 0.9500 . ?
C88 C89 1.351(10) . ?
C89 H89 0.9500 . ?
C89 C90 1.393(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.392(7) . ?
C91 C96 1.385(8) . ?
C91 C97 1.516(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.388(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.369(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.378(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.392(7) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.361(9) . ?
C98 C103 1.413(9) . ?
C98 C104 1.481(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.413(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.356(10) . ?
C101 H101 0.9500 . ?
C101 C102 1.391(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.366(9) . ?
C103 H103 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 C106 1.372(9) . ?
C105 C110 1.390(9) . ?
C105 C111 1.508(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.374(9) . ?
C107 H107 0.9500 . ?
C107 C108 1.361(9) . ?
C108 H108 0.9500 . ?
C108 C109 1.374(10) . ?
C109 H109 0.9500 . ?
C109 C110 1.390(11) . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?

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
K1 Nd1 K2 137.492(18) . . ?
O1 Nd1 K1 45.89(6) . . ?
O1 Nd1 K2 94.49(7) . . ?
O1 Nd1 O3 84.97(9) . . ?
O1 Nd1 O5 88.60(9) . . ?
O2 Nd1 K1 76.66(8) . . ?
O2 Nd1 K2 138.94(7) . . ?
O2 Nd1 O1 104.68(10) . . ?
O2 Nd1 O3 89.57(10) . . ?
O2 Nd1 O4 123.52(10) . . ?
O2 Nd1 O5 98.47(9) . . ?
O3 Nd1 K1 49.23(7) . . ?
O3 Nd1 K2 128.59(7) . . ?
O3 Nd1 O5 170.77(9) . . ?
O4 Nd1 K1 140.63(7) . . ?
O4 Nd1 K2 49.93(7) . . ?
O4 Nd1 O1 131.80(10) . . ?
O4 Nd1 O3 94.21(9) . . ?
O4 Nd1 O5 85.15(10) . . ?
O5 Nd1 K1 128.29(7) . . ?
O5 Nd1 K2 45.32(7) . . ?
O1 K1 O3 69.52(8) . . ?
O1 K1 C18 70.06(9) . . ?
O1 K1 C31 93.35(10) . . ?
O1 K1 C32 118.52(11) . . ?
O1 K1 C33 127.67(13) . . ?
O1 K1 C34 109.67(14) . . ?
O1 K1 C35 87.63(13) . . ?
O1 K1 C36 79.21(11) . . ?
O1 K1 C49 123.78(10) . . ?
O1 K1 C50 138.26(10) . . ?
O1 K1 C54 128.04(11) . . ?
O3 K1 C18 121.63(9) . . ?
O3 K1 C31 98.11(10) . . ?
O3 K1 C32 107.95(11) . . ?
O3 K1 C33 132.53(13) . . ?
O3 K1 C34 148.38(11) . . ?
O3 K1 C35 134.47(11) . . ?
O3 K1 C36 111.09(10) . . ?
O3 K1 C49 57.65(9) . . ?
O3 K1 C50 68.91(9) . . ?
O3 K1 C54 76.22(10) . . ?
C18 K1 C31 124.50(11) . . ?
C18 K1 C33 105.45(15) . . ?
C18 K1 C34 84.94(13) . . ?
C18 K1 C35 82.82(12) . . ?
C18 K1 C36 100.54(11) . . ?
C18 K1 C50 138.69(11) . . ?
C18 K1 C54 98.32(11) . . ?
C31 K1 C33 44.60(12) . . ?
C31 K1 C34 50.36(12) . . ?
C31 K1 C35 42.76(12) . . ?
C31 K1 C36 24.52(11) . . ?
C31 K1 C50 88.74(11) . . ?
C32 K1 C18 127.92(12) . . ?
C32 K1 C31 25.27(11) . . ?
C32 K1 C33 25.59(13) . . ?
C32 K1 C34 43.01(14) . . ?
C32 K1 C35 49.20(15) . . ?
C32 K1 C36 42.85(13) . . ?
C32 K1 C50 71.82(12) . . ?
C32 K1 C54 108.45(13) . . ?
C33 K1 C34 23.70(16) . . ?
C33 K1 C35 41.38(17) . . ?
C33 K1 C36 49.55(14) . . ?
C33 K1 C50 80.28(16) . . ?
C34 K1 C35 22.94(16) . . ?
C34 K1 C50 103.55(15) . . ?
C36 K1 C34 41.59(13) . . ?
C36 K1 C35 23.65(12) . . ?
C36 K1 C50 112.62(11) . . ?
C49 K1 C18 122.58(11) . . ?
C49 K1 C31 110.82(11) . . ?
C49 K1 C32 95.94(13) . . ?
C49 K1 C33 102.96(15) . . ?
C49 K1 C34 125.08(15) . . ?
C49 K1 C35 143.58(14) . . ?
C49 K1 C36 135.30(12) . . ?
C49 K1 C50 24.18(10) . . ?
C49 K1 C54 25.81(11) . . ?
C50 K1 C35 119.68(14) . . ?
C54 K1 C31 129.87(12) . . ?
C54 K1 C33 104.29(15) . . ?
C54 K1 C34 119.77(15) . . ?
C54 K1 C35 142.72(14) . . ?
C54 K1 C36 151.19(13) . . ?
C54 K1 C50 42.20(11) . . ?
O4 K2 C3A 129.53(12) . . ?
O4 K2 C4A 116.12(15) . . ?
O4 K2 C5A 90.93(15) . . ?
O4 K2 C3B 120.4(2) . . ?
O4 K2 C4B 102.8(2) . . ?
O4 K2 C5B 77.9(2) . . ?
O4 K2 C67 56.63(9) . . ?
O4 K2 C68 72.95(9) . . ?
O4 K2 C72 70.52(9) . . ?
O4 K2 C85 121.85(9) . . ?
O5 K2 O4 67.52(8) . . ?
O5 K2 C3A 109.45(12) . . ?
O5 K2 C4A 127.79(10) . . ?
O5 K2 C5A 117.63(11) . . ?
O5 K2 C3B 114.74(16) . . ?
O5 K2 C4B 128.15(13) . . ?
O5 K2 C5B 111.98(18) . . ?
O5 K2 C67 109.18(9) . . ?
O5 K2 C68 103.46(10) . . ?
O5 K2 C72 133.24(10) . . ?
O5 K2 C85 58.52(10) . . ?
C4A K2 C3A 24.9 . . ?
C4A K2 C5A 25.3 . . ?
C4A K2 C68 128.09(11) . . ?
C4A K2 C72 88.94(13) . . ?
C4A K2 C85 113.16(17) . . ?
C5A K2 C3A 43.69(5) . . ?
C5A K2 C68 125.78(12) . . ?
C5A K2 C72 82.25(12) . . ?
C3B K2 C68 141.79(17) . . ?
C3B K2 C72 103.6(2) . . ?
C4B K2 C3B 25.36(6) . . ?
C4B K2 C5B 25.65(6) . . ?
C4B K2 C68 122.82(15) . . ?
C4B K2 C72 80.45(17) . . ?
C4B K2 C85 126.3(2) . . ?
C5B K2 C3B 44.49(8) . . ?
C5B K2 C68 119.92(16) . . ?
C5B K2 C72 77.56(15) . . ?
C5B K2 C85 140.66(17) . . ?
C67 K2 C3A 138.68(14) . . ?
C67 K2 C4A 114.52(14) . . ?
C67 K2 C5A 103.87(13) . . ?
C67 K2 C3B 129.1(2) . . ?
C67 K2 C4B 104.83(19) . . ?
C67 K2 C5B 95.92(17) . . ?
C67 K2 C68 25.16(11) . . ?
C67 K2 C72 25.93(10) . . ?
C67 K2 C85 123.42(12) . . ?
C68 K2 C3A 145.48(12) . . ?
C72 K2 C3A 112.77(14) . . ?
C72 K2 C68 43.53(11) . . ?
C85 K2 C3A 89.50(15) . . ?
C85 K2 C5A 131.64(14) . . ?
C85 K2 C3B 101.3(2) . . ?
C85 K2 C68 99.10(12) . . ?
C85 K2 C72 138.89(12) . . ?
O1 Si1 K1 39.39(9) . . ?
O1 Si1 C1A 112.4(2) . . ?
O1 Si1 C1B 104.6(4) . . ?
O1 Si1 C7 112.63(16) . . ?
O1 Si1 C13 107.45(15) . . ?
C1A Si1 K1 135.3(2) . . ?
C1B Si1 K1 127.1(3) . . ?
C1B Si1 C13 112.0(4) . . ?
C7 Si1 K1 117.03(12) . . ?
C7 Si1 C1A 105.7(2) . . ?
C7 Si1 C1B 112.7(3) . . ?
C7 Si1 C13 107.45(16) . . ?
C13 Si1 K1 68.95(11) . . ?
C13 Si1 C1A 111.1(2) . . ?
O2 Si2 C19 108.78(16) . . ?
O2 Si2 C25A 112.5(3) . . ?
O2 Si2 C25B 110.5(4) . . ?
O2 Si2 C31 109.70(16) . . ?
C19 Si2 C25A 111.1(4) . . ?
C19 Si2 C25B 108.1(4) . . ?
C19 Si2 C31 110.39(17) . . ?
C25A Si2 C31 104.3(4) . . ?
C25B Si2 C31 109.4(5) . . ?
O3 Si3 K1 49.65(10) . . ?
O3 Si3 C37 114.60(16) . . ?
O3 Si3 C43 110.93(15) . . ?
O3 Si3 C49 107.50(15) . . ?
C37 Si3 K1 140.01(12) . . ?
C37 Si3 C43 107.92(17) . . ?
C37 Si3 C49 108.21(17) . . ?
C43 Si3 K1 112.07(12) . . ?
C43 Si3 C49 107.43(17) . . ?
C49 Si3 K1 59.62(11) . . ?
O4 Si4 K2 50.51(10) . . ?
O4 Si4 C55 113.15(16) . . ?
O4 Si4 C61 113.17(16) . . ?
O4 Si4 C67 106.96(16) . . ?
C55 Si4 K2 123.65(13) . . ?
C55 Si4 C67 108.74(17) . . ?
C61 Si4 K2 129.19(13) . . ?
C61 Si4 C55 107.11(17) . . ?
C61 Si4 C67 107.51(17) . . ?
C67 Si4 K2 56.60(12) . . ?
O5 Si5 K2 50.14(10) . . ?
O5 Si5 C73 112.08(16) . . ?
O5 Si5 C79 114.30(18) . . ?
O5 Si5 C85 111.10(16) . . ?
C73 Si5 K2 106.15(13) . . ?
C73 Si5 C79 104.60(17) . . ?
C73 Si5 C85 106.15(19) . . ?
C79 Si5 K2 149.14(13) . . ?
C79 Si5 C85 108.1(2) . . ?
C85 Si5 K2 65.46(13) . . ?
Nd1 O1 K1 95.91(9) . . ?
Si1 O1 Nd1 139.05(16) . . ?
Si1 O1 K1 118.23(13) . . ?
Si2 O2 Nd1 158.46(18) . . ?
Nd1 O3 K1 91.90(9) . . ?
Si3 O3 Nd1 163.67(17) . . ?
Si3 O3 K1 104.34(13) . . ?
Nd1 O4 K2 93.21(9) . . ?
Si4 O4 Nd1 154.01(16) . . ?
Si4 O4 K2 104.16(12) . . ?
Nd1 O5 K2 96.79(9) . . ?
Si5 O5 Nd1 157.72(15) . . ?
Si5 O5 K2 102.84(13) . . ?
Si1 C1A K2 116.6(3) . . ?
C2A C1A K2 76.66(18) . . ?
C2A C1A Si1 119.8(3) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A K2 73.4(2) . . ?
C6A C1A Si1 120.0(3) . . ?
K2 C2A H2A 119.4 . . ?
C1A C2A K2 80.20(18) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A K2 71.32(18) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
K2 C3A H3A 113.0 . . ?
C2A C3A K2 85.0(2) . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A K2 72.3(2) . . ?
C4A C3A H3A 120.0 . . ?
K2 C4A H4A 108.2 . . ?
C3A C4A K2 82.8(2) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A K2 79.26(19) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
K2 C5A H5A 110.0 . . ?
C4A C5A K2 75.41(19) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A K2 84.8(2) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
K2 C6A H6A 116.5 . . ?
C1A C6A K2 83.2(2) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A K2 70.88(19) . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
Si1 C1B K2 123.3(5) . . ?
C2B C1B K2 76.5(3) . . ?
C2B C1B Si1 123.0(5) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B K2 74.3(3) . . ?
C6B C1B Si1 116.9(5) . . ?
K2 C2B H2B 118.9 . . ?
C1B C2B K2 79.6(3) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B K2 72.4(3) . . ?
C3B C2B H2B 120.0 . . ?
K2 C3B H3B 113.9 . . ?
C2B C3B K2 83.2(3) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B K2 73.4(3) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
K2 C4B H4B 110.2 . . ?
C3B C4B K2 81.3(3) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B K2 78.8(3) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
K2 C5B H5B 111.8 . . ?
C4B C5B K2 75.5(3) . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B K2 83.1(3) . . ?
C6B C5B H5B 120.0 . . ?
K2 C6B H6B 116.8 . . ?
C1B C6B K2 81.7(3) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B K2 72.1(3) . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C8 C7 Si1 120.3(3) . . ?
C8 C7 C12 117.7(4) . . ?
C12 C7 Si1 122.0(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
Si1 C13 K1 80.61(11) . . ?
C14 C13 K1 116.2(3) . . ?
C14 C13 Si1 124.7(3) . . ?
C14 C13 C18 117.1(3) . . ?
C18 C13 K1 64.6(2) . . ?
C18 C13 Si1 117.6(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
K1 C18 H18 75.5 . . ?
C13 C18 K1 91.7(2) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 K1 102.2(3) . . ?
C17 C18 C13 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C20 C19 Si2 117.7(3) . . ?
C20 C19 C24 117.2(4) . . ?
C24 C19 Si2 125.1(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.4(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(4) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C30A C25A Si2 120.9(5) . . ?
C30A C25A C26A 120.0 . . ?
C26A C25A Si2 119.1(5) . . ?
C25A C30A H30A 120.0 . . ?
C25A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C30B C25B Si2 117.6(6) . . ?
C30B C25B C26B 120.0 . . ?
C26B C25B Si2 122.3(6) . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
Si2 C31 K1 105.73(16) . . ?
C32 C31 K1 74.7(2) . . ?
C32 C31 Si2 123.4(4) . . ?
C32 C31 C36 117.0(4) . . ?
C36 C31 K1 83.3(2) . . ?
C36 C31 Si2 119.3(3) . . ?
K1 C32 H32 109.0 . . ?
C31 C32 K1 80.0(2) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.5(5) . . ?
C33 C32 K1 81.7(3) . . ?
C33 C32 H32 119.2 . . ?
K1 C33 H33 112.9 . . ?
C32 C33 K1 72.7(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 K1 84.4(3) . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.3 . . ?
K1 C34 H34 118.8 . . ?
C33 C34 K1 71.9(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 K1 80.3(3) . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
K1 C35 H35 120.6 . . ?
C34 C35 K1 76.8(3) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(6) . . ?
C36 C35 K1 74.0(3) . . ?
C36 C35 H35 119.7 . . ?
K1 C36 H36 116.7 . . ?
C31 C36 K1 72.2(2) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 K1 82.4(3) . . ?
C35 C36 C31 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C38 C37 Si3 122.8(3) . . ?
C42 C37 Si3 119.8(3) . . ?
C42 C37 C38 117.4(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(5) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 121.4(4) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 Si3 118.9(3) . . ?
C44 C43 C48 117.0(4) . . ?
C48 C43 Si3 124.1(3) . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(4) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 121.9(4) . . ?
C43 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
Si3 C49 K1 88.03(13) . . ?
C50 C49 K1 92.3(2) . . ?
C50 C49 Si3 120.6(3) . . ?
C54 C49 K1 81.0(2) . . ?
C54 C49 Si3 121.8(3) . . ?
C54 C49 C50 116.8(4) . . ?
K1 C50 H50 110.2 . . ?
C49 C50 K1 63.6(2) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 K1 96.2(3) . . ?
C51 C50 C49 121.6(4) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(5) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 H53 120.0 . . ?
K1 C54 H54 101.7 . . ?
C49 C54 K1 73.2(2) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 K1 95.4(3) . . ?
C53 C54 C49 121.9(5) . . ?
C53 C54 H54 119.0 . . ?
C56 C55 Si4 120.9(3) . . ?
C60 C55 Si4 122.4(3) . . ?
C60 C55 C56 116.7(4) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.1(5) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.9(5) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.3(4) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 121.9(4) . . ?
C55 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C62 C61 Si4 120.8(3) . . ?
C66 C61 Si4 122.2(3) . . ?
C66 C61 C62 116.9(4) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 C61 122.3(4) . . ?
C63 C62 H62 118.9 . . ?
C62 C63 H63 120.4 . . ?
C64 C63 C62 119.1(5) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 119.9(4) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(4) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 H66 119.1 . . ?
C65 C66 C61 121.9(4) . . ?
C65 C66 H66 119.1 . . ?
Si4 C67 K2 92.05(14) . . ?
C68 C67 K2 85.2(2) . . ?
C68 C67 Si4 122.7(3) . . ?
C68 C67 C72 117.7(4) . . ?
C72 C67 K2 83.7(2) . . ?
C72 C67 Si4 118.8(3) . . ?
K2 C68 H68 108.1 . . ?
C67 C68 K2 69.6(2) . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 120.9(4) . . ?
C69 C68 K2 92.4(3) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(4) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(4) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(4) . . ?
C72 C71 H71 119.9 . . ?
K2 C72 H72 107.3 . . ?
C67 C72 K2 70.4(2) . . ?
C67 C72 H72 119.2 . . ?
C71 C72 K2 92.6(3) . . ?
C71 C72 C67 121.5(4) . . ?
C71 C72 H72 119.2 . . ?
C74 C73 Si5 121.7(3) . . ?
C74 C73 C78 116.7(4) . . ?
C78 C73 Si5 121.5(3) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 C73 121.8(4) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(4) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.7(4) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.1(4) . . ?
C78 C77 H77 120.4 . . ?
C73 C78 H78 119.0 . . ?
C77 C78 C73 122.0(4) . . ?
C77 C78 H78 119.0 . . ?
C80 C79 Si5 123.5(4) . . ?
C84 C79 Si5 118.6(3) . . ?
C84 C79 C80 117.0(5) . . ?
C79 C80 H80 120.8 . . ?
C79 C80 C81 118.3(6) . . ?
C81 C80 H80 120.8 . . ?
C80 C81 H81 118.9 . . ?
C82 C81 C80 122.1(5) . . ?
C82 C81 H81 118.9 . . ?
C81 C82 H82 120.4 . . ?
C81 C82 C83 119.2(6) . . ?
C83 C82 H82 120.4 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.4(6) . . ?
C84 C83 H83 119.8 . . ?
C79 C84 H84 118.6 . . ?
C83 C84 C79 122.9(5) . . ?
C83 C84 H84 118.6 . . ?
Si5 C85 K2 81.33(13) . . ?
C86 C85 K2 89.0(3) . . ?
C86 C85 Si5 121.8(4) . . ?
C86 C85 C90 117.5(4) . . ?
C90 C85 K2 98.4(3) . . ?
C90 C85 Si5 120.7(4) . . ?
K2 C86 H86 93.0 . . ?
C85 C86 K2 67.2(3) . . ?
C85 C86 H86 119.3 . . ?
C85 C86 C87 121.4(6) . . ?
C87 C86 K2 109.6(4) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.8(6) . . ?
C88 C87 H87 120.1 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.7(5) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 H89 119.8 . . ?
C88 C89 C90 120.5(6) . . ?
C90 C89 H89 119.8 . . ?
C85 C90 C89 121.1(6) . . ?
C85 C90 H90 119.4 . . ?
C89 C90 H90 119.4 . . ?
C92 C91 C97 120.8(5) . . ?
C96 C91 C92 118.9(5) . . ?
C96 C91 C97 120.3(5) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.3(6) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.3(5) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0(5) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 119.9 . . ?
C94 C95 C96 120.1(5) . . ?
C96 C95 H95 119.9 . . ?
C91 C96 C95 120.3(5) . . ?
C91 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C103 117.4(6) . . ?
C99 C98 C104 122.1(7) . . ?
C103 C98 C104 120.5(7) . . ?
C98 C99 H99 119.0 . . ?
C98 C99 C100 121.9(6) . . ?
C100 C99 H99 119.0 . . ?
C99 C100 H100 119.9 . . ?
C101 C100 C99 120.2(7) . . ?
C101 C100 H100 119.9 . . ?
C100 C101 H101 121.0 . . ?
C100 C101 C102 118.1(7) . . ?
C102 C101 H101 121.0 . . ?
C101 C102 H102 118.8 . . ?
C103 C102 C101 122.3(7) . . ?
C103 C102 H102 118.8 . . ?
C98 C103 H103 120.0 . . ?
C102 C103 C98 120.0(7) . . ?
C102 C103 H103 120.0 . . ?
C98 C104 H10A 109.5 . . ?
C98 C104 H10B 109.5 . . ?
C98 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C106 C105 C110 117.5(7) . . ?
C106 C105 C111 121.2(7) . . ?
C110 C105 C111 121.3(7) . . ?
C105 C106 H106 119.4 . . ?
C105 C106 C107 121.2(6) . . ?
C107 C106 H106 119.4 . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.2(6) . . ?
C108 C107 H107 119.4 . . ?
C107 C108 H108 120.4 . . ?
C107 C108 C109 119.2(7) . . ?
C109 C108 H108 120.4 . . ?
C108 C109 H109 120.1 . . ?
C108 C109 C110 119.7(6) . . ?
C110 C109 H109 120.1 . . ?
C105 C110 H110 119.4 . . ?
C109 C110 C105 121.1(6) . . ?
C109 C110 H110 119.4 . . ?
C105 C111 H11A 109.5 . . ?
C105 C111 H11B 109.5 . . ?
C105 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 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
K1 Si1 O1 Nd1 142.8(3) . . . . ?
K1 Si1 C1B K2 -76.2(6) . . . . ?
K1 Si1 C1B C2B -171.6(4) . . . . ?
K1 Si1 C1B C6B 12.1(8) . . . . ?
K1 Si1 C7 C8 53.6(3) . . . . ?
K1 Si1 C7 C12 -126.8(3) . . . . ?
K1 Si1 C13 C14 -115.5(3) . . . . ?
K1 Si1 C13 C18 54.7(3) . . . . ?
K1 Si3 O3 Nd1 -173.8(7) . . . . ?
K1 Si3 C37 C38 96.3(4) . . . . ?
K1 Si3 C37 C42 -87.0(4) . . . . ?
K1 Si3 C43 C44 23.8(4) . . . . ?
K1 Si3 C43 C48 -157.3(3) . . . . ?
K1 Si3 C49 C50 -91.5(3) . . . . ?
K1 Si3 C49 C54 78.2(3) . . . . ?
K1 C13 C14 C15 72.5(5) . . . . ?
K1 C13 C18 C17 -105.6(4) . . . . ?
K1 C31 C32 C33 -73.7(4) . . . . ?
K1 C31 C36 C35 68.9(5) . . . . ?
K1 C32 C33 C34 -73.1(4) . . . . ?
K1 C33 C34 C35 -66.7(5) . . . . ?
K1 C34 C35 C36 -62.1(5) . . . . ?
K1 C35 C36 C31 -63.6(4) . . . . ?
K1 C49 C50 C51 80.6(4) . . . . ?
K1 C49 C54 C53 -85.8(4) . . . . ?
K1 C50 C51 C52 61.3(5) . . . . ?
K2 Si4 O4 Nd1 -130.5(4) . . . . ?
K2 Si4 C55 C56 83.7(3) . . . . ?
K2 Si4 C55 C60 -99.2(4) . . . . ?
K2 Si4 C61 C62 152.1(3) . . . . ?
K2 Si4 C61 C66 -25.9(4) . . . . ?
K2 Si4 C67 C68 85.6(3) . . . . ?
K2 Si4 C67 C72 -84.0(3) . . . . ?
K2 Si5 O5 Nd1 151.2(5) . . . . ?
K2 Si5 C73 C74 -48.6(4) . . . . ?
K2 Si5 C73 C78 132.8(3) . . . . ?
K2 Si5 C79 C80 -101.9(4) . . . . ?
K2 Si5 C79 C84 89.2(4) . . . . ?
K2 C1A C2A C3A 61.64(19) . . . . ?
K2 C1A C6A C5A -63.29(17) . . . . ?
K2 C2A C3A C4A 66.26(19) . . . . ?
K2 C3A C4A C5A 73.13(19) . . . . ?
K2 C4A C5A C6A 75.1(2) . . . . ?
K2 C5A C6A C1A 69.9(2) . . . . ?
K2 C1B C2B C3B 62.6(3) . . . . ?
K2 C1B C6B C5B -63.7(3) . . . . ?
K2 C2B C3B C4B 66.3(3) . . . . ?
K2 C3B C4B C5B 71.6(3) . . . . ?
K2 C4B C5B C6B 73.0(4) . . . . ?
K2 C5B C6B C1B 68.8(3) . . . . ?
K2 C67 C68 C69 -80.3(4) . . . . ?
K2 C67 C72 C71 80.7(4) . . . . ?
K2 C68 C69 C70 -66.9(5) . . . . ?
K2 C85 C86 C87 99.8(5) . . . . ?
K2 C85 C90 C89 -93.4(6) . . . . ?
K2 C86 C87 C88 74.2(7) . . . . ?
Si1 C1A C2A K2 113.3(3) . . . . ?
Si1 C1A C2A C3A 174.9(5) . . . . ?
Si1 C1A C6A K2 -111.6(4) . . . . ?
Si1 C1A C6A C5A -174.9(5) . . . . ?
Si1 C1B C2B K2 121.2(6) . . . . ?
Si1 C1B C2B C3B -176.2(8) . . . . ?
Si1 C1B C6B K2 -119.8(6) . . . . ?
Si1 C1B C6B C5B 176.5(8) . . . . ?
Si1 C7 C8 C9 179.2(4) . . . . ?
Si1 C7 C12 C11 -179.0(3) . . . . ?
Si1 C13 C14 C15 169.4(3) . . . . ?
Si1 C13 C18 K1 -63.1(2) . . . . ?
Si1 C13 C18 C17 -168.7(3) . . . . ?
Si2 C19 C20 C21 179.7(3) . . . . ?
Si2 C19 C24 C23 178.8(3) . . . . ?
Si2 C25A C30A C29A -179.8(8) . . . . ?
Si2 C25A C26A C27A 179.8(8) . . . . ?
Si2 C25B C30B C29B 176.3(9) . . . . ?
Si2 C25B C26B C27B -176.1(10) . . . . ?
Si2 C31 C32 K1 -99.0(3) . . . . ?
Si2 C31 C32 C33 -172.7(3) . . . . ?
Si2 C31 C36 K1 104.3(3) . . . . ?
Si2 C31 C36 C35 173.2(4) . . . . ?
Si3 C37 C38 C39 177.6(3) . . . . ?
Si3 C37 C42 C41 -177.3(4) . . . . ?
Si3 C43 C44 C45 178.7(5) . . . . ?
Si3 C43 C48 C47 -179.0(3) . . . . ?
Si3 C49 C50 K1 89.1(2) . . . . ?
Si3 C49 C50 C51 169.6(3) . . . . ?
Si3 C49 C54 K1 -82.0(3) . . . . ?
Si3 C49 C54 C53 -167.8(4) . . . . ?
Si4 C55 C56 C57 177.0(3) . . . . ?
Si4 C55 C60 C59 -177.2(3) . . . . ?
Si4 C61 C62 C63 -178.4(4) . . . . ?
Si4 C61 C66 C65 177.3(3) . . . . ?
Si4 C67 C68 K2 -89.4(3) . . . . ?
Si4 C67 C68 C69 -169.6(3) . . . . ?
Si4 C67 C72 K2 88.9(2) . . . . ?
Si4 C67 C72 C71 169.6(3) . . . . ?
Si5 C73 C74 C75 -178.6(4) . . . . ?
Si5 C73 C78 C77 179.8(4) . . . . ?
Si5 C79 C80 C81 -169.0(4) . . . . ?
Si5 C79 C84 C83 170.5(4) . . . . ?
Si5 C85 C86 K2 79.1(3) . . . . ?
Si5 C85 C86 C87 179.0(5) . . . . ?
Si5 C85 C90 C89 -178.3(5) . . . . ?
O1 Si1 C1B K2 -39.7(5) . . . . ?
O1 Si1 C1B C2B -135.1(5) . . . . ?
O1 Si1 C1B C6B 48.5(6) . . . . ?
O1 Si1 C7 C8 10.2(4) . . . . ?
O1 Si1 C7 C12 -170.1(3) . . . . ?
O1 Si1 C13 K1 8.52(14) . . . . ?
O1 Si1 C13 C14 -107.0(3) . . . . ?
O1 Si1 C13 C18 63.3(3) . . . . ?
O2 Si2 C19 C20 -15.1(3) . . . . ?
O2 Si2 C19 C24 165.8(3) . . . . ?
O2 Si2 C25A C30A 0.6(5) . . . . ?
O2 Si2 C25A C26A -179.2(5) . . . . ?
O2 Si2 C25B C30B -6.9(5) . . . . ?
O2 Si2 C25B C26B 169.3(6) . . . . ?
O2 Si2 C31 K1 30.4(2) . . . . ?
O2 Si2 C31 C32 112.2(3) . . . . ?
O2 Si2 C31 C36 -60.7(4) . . . . ?
O3 Si3 C37 C38 152.1(3) . . . . ?
O3 Si3 C37 C42 -31.2(4) . . . . ?
O3 Si3 C43 C44 -29.9(4) . . . . ?
O3 Si3 C43 C48 149.0(3) . . . . ?
O3 Si3 C49 K1 13.64(16) . . . . ?
O3 Si3 C49 C50 -77.8(3) . . . . ?
O3 Si3 C49 C54 91.8(3) . . . . ?
O4 Si4 C55 C56 26.8(4) . . . . ?
O4 Si4 C55 C60 -156.1(3) . . . . ?
O4 Si4 C61 C62 -150.8(3) . . . . ?
O4 Si4 C61 C66 31.2(4) . . . . ?
O4 Si4 C67 K2 4.00(16) . . . . ?
O4 Si4 C67 C68 89.6(4) . . . . ?
O4 Si4 C67 C72 -79.9(3) . . . . ?
O5 Si5 C73 C74 4.3(4) . . . . ?
O5 Si5 C73 C78 -174.3(3) . . . . ?
O5 Si5 C79 C80 -154.0(4) . . . . ?
O5 Si5 C79 C84 37.2(4) . . . . ?
C1A Si1 O1 Nd1 7.7(3) . . . . ?
C1A Si1 O1 K1 -135.2(2) . . . . ?
C1A Si1 C7 C8 -112.9(4) . . . . ?
C1A Si1 C7 C12 66.8(4) . . . . ?
C1A Si1 C13 K1 131.9(2) . . . . ?
C1A Si1 C13 C14 16.4(4) . . . . ?
C1A Si1 C13 C18 -173.4(3) . . . . ?
C1A C2A C3A K2 -66.26(19) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A K2 63.29(17) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A K2 -73.13(19) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A K2 -75.1(2) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A K2 -69.9(2) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A K2 -61.64(19) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C1B Si1 O1 Nd1 11.1(4) . . . . ?
C1B Si1 O1 K1 -131.7(4) . . . . ?
C1B Si1 C7 C8 -107.8(5) . . . . ?
C1B Si1 C7 C12 71.9(5) . . . . ?
C1B Si1 C13 K1 122.8(4) . . . . ?
C1B Si1 C13 C14 7.3(5) . . . . ?
C1B Si1 C13 C18 177.5(4) . . . . ?
C1B C2B C3B K2 -66.3(3) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B K2 63.7(3) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B K2 -71.6(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B K2 -73.0(4) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B K2 -68.8(3) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C6B C1B C2B K2 -62.6(3) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7 Si1 O1 Nd1 -111.6(2) . . . . ?
C7 Si1 O1 K1 105.55(17) . . . . ?
C7 Si1 C1B K2 82.9(5) . . . . ?
C7 Si1 C1B C2B -12.5(6) . . . . ?
C7 Si1 C1B C6B 171.2(4) . . . . ?
C7 Si1 C13 K1 -112.92(13) . . . . ?
C7 Si1 C13 C14 131.6(3) . . . . ?
C7 Si1 C13 C18 -58.2(3) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C7 C12 C11 0.7(6) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C10 C11 C12 C7 -0.4(7) . . . . ?
C12 C7 C8 C9 -0.5(6) . . . . ?
C13 Si1 O1 Nd1 130.3(2) . . . . ?
C13 Si1 O1 K1 -12.6(2) . . . . ?
C13 Si1 C1B K2 -155.8(3) . . . . ?
C13 Si1 C1B C2B 108.8(5) . . . . ?
C13 Si1 C1B C6B -67.5(6) . . . . ?
C13 Si1 C7 C8 128.4(3) . . . . ?
C13 Si1 C7 C12 -52.0(4) . . . . ?
C13 C14 C15 C16 -1.7(7) . . . . ?
C14 C13 C18 K1 107.9(3) . . . . ?
C14 C13 C18 C17 2.3(6) . . . . ?
C14 C15 C16 C17 3.0(7) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C16 C17 C18 K1 -101.0(4) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
C18 C13 C14 C15 -0.9(6) . . . . ?
C19 Si2 O2 Nd1 -133.7(4) . . . . ?
C19 Si2 C25A C30A -121.6(4) . . . . ?
C19 Si2 C25A C26A 58.6(7) . . . . ?
C19 Si2 C25B C30B -125.8(4) . . . . ?
C19 Si2 C25B C26B 50.4(9) . . . . ?
C19 Si2 C31 K1 150.31(14) . . . . ?
C19 Si2 C31 C32 -127.9(3) . . . . ?
C19 Si2 C31 C36 59.2(4) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C20 C19 C24 C23 -0.2(6) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C19 1.2(7) . . . . ?
C24 C19 C20 C21 -1.1(6) . . . . ?
C25A Si2 O2 Nd1 102.8(6) . . . . ?
C25A Si2 C19 C20 109.3(5) . . . . ?
C25A Si2 C19 C24 -69.8(5) . . . . ?
C25A Si2 C31 K1 -90.3(4) . . . . ?
C25A Si2 C31 C32 -8.5(5) . . . . ?
C25A Si2 C31 C36 178.6(4) . . . . ?
C25A C30A C29A C28A 0.0 . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C25B Si2 O2 Nd1 107.9(7) . . . . ?
C25B Si2 C19 C20 104.9(5) . . . . ?
C25B Si2 C19 C24 -74.2(6) . . . . ?
C25B Si2 C31 K1 -90.9(4) . . . . ?
C25B Si2 C31 C32 -9.1(5) . . . . ?
C25B Si2 C31 C36 178.0(5) . . . . ?
C25B C30B C29B C28B 0.0 . . . . ?
C30B C25B C26B C27B 0.0 . . . . ?
C30B C29B C28B C27B 0.0 . . . . ?
C29B C28B C27B C26B 0.0 . . . . ?
C28B C27B C26B C25B 0.0 . . . . ?
C26B C25B C30B C29B 0.0 . . . . ?
C31 Si2 O2 Nd1 -12.8(5) . . . . ?
C31 Si2 C19 C20 -135.5(3) . . . . ?
C31 Si2 C19 C24 45.4(4) . . . . ?
C31 Si2 C25A C30A 119.4(4) . . . . ?
C31 Si2 C25A C26A -60.4(6) . . . . ?
C31 Si2 C25B C30B 114.0(4) . . . . ?
C31 Si2 C25B C26B -69.8(8) . . . . ?
C31 C32 C33 K1 72.9(4) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C32 C31 C36 K1 -69.0(3) . . . . ?
C32 C31 C36 C35 -0.1(7) . . . . ?
C32 C33 C34 K1 66.6(4) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 K1 62.3(5) . . . . ?
C33 C34 C35 C36 0.2(8) . . . . ?
C34 C35 C36 K1 63.5(5) . . . . ?
C34 C35 C36 C31 -0.1(8) . . . . ?
C36 C31 C32 K1 74.1(3) . . . . ?
C36 C31 C32 C33 0.3(6) . . . . ?
C37 Si3 O3 Nd1 50.4(6) . . . . ?
C37 Si3 O3 K1 -135.79(14) . . . . ?
C37 Si3 C43 C44 -156.2(4) . . . . ?
C37 Si3 C43 C48 22.7(4) . . . . ?
C37 Si3 C49 K1 137.91(14) . . . . ?
C37 Si3 C49 C50 46.4(4) . . . . ?
C37 Si3 C49 C54 -143.9(3) . . . . ?
C37 C38 C39 C40 -0.6(7) . . . . ?
C38 C37 C42 C41 -0.5(6) . . . . ?
C38 C39 C40 C41 0.0(7) . . . . ?
C39 C40 C41 C42 0.4(8) . . . . ?
C40 C41 C42 C37 -0.1(7) . . . . ?
C42 C37 C38 C39 0.8(6) . . . . ?
C43 Si3 O3 Nd1 -72.1(6) . . . . ?
C43 Si3 O3 K1 101.71(15) . . . . ?
C43 Si3 C37 C38 -83.8(4) . . . . ?
C43 Si3 C37 C42 92.9(3) . . . . ?
C43 Si3 C49 K1 -105.81(14) . . . . ?
C43 Si3 C49 C50 162.7(3) . . . . ?
C43 Si3 C49 C54 -27.6(4) . . . . ?
C43 C44 C45 C46 0.0(10) . . . . ?
C44 C43 C48 C47 -0.1(7) . . . . ?
C44 C45 C46 C47 0.6(10) . . . . ?
C45 C46 C47 C48 -0.9(8) . . . . ?
C46 C47 C48 C43 0.7(7) . . . . ?
C48 C43 C44 C45 -0.3(8) . . . . ?
C49 Si3 O3 Nd1 170.7(5) . . . . ?
C49 Si3 O3 K1 -15.48(18) . . . . ?
C49 Si3 C37 C38 32.2(4) . . . . ?
C49 Si3 C37 C42 -151.1(3) . . . . ?
C49 Si3 C43 C44 87.4(4) . . . . ?
C49 Si3 C43 C48 -93.7(4) . . . . ?
C49 C50 C51 C52 -1.4(7) . . . . ?
C50 C49 C54 K1 88.0(3) . . . . ?
C50 C49 C54 C53 2.2(6) . . . . ?
C50 C51 C52 C53 1.6(8) . . . . ?
C51 C52 C53 C54 0.0(8) . . . . ?
C52 C53 C54 K1 -75.5(5) . . . . ?
C52 C53 C54 C49 -2.0(7) . . . . ?
C54 C49 C50 K1 -81.1(3) . . . . ?
C54 C49 C50 C51 -0.5(6) . . . . ?
C55 Si4 O4 Nd1 -15.1(4) . . . . ?
C55 Si4 O4 K2 115.38(15) . . . . ?
C55 Si4 C61 C62 -25.4(4) . . . . ?
C55 Si4 C61 C66 156.6(3) . . . . ?
C55 Si4 C67 K2 -118.51(15) . . . . ?
C55 Si4 C67 C68 -32.9(4) . . . . ?
C55 Si4 C67 C72 157.5(3) . . . . ?
C55 C56 C57 C58 0.4(7) . . . . ?
C56 C55 C60 C59 0.0(6) . . . . ?
C56 C57 C58 C59 -0.4(7) . . . . ?
C57 C58 C59 C60 0.2(7) . . . . ?
C58 C59 C60 C55 0.0(7) . . . . ?
C60 C55 C56 C57 -0.2(6) . . . . ?
C61 Si4 O4 Nd1 107.0(4) . . . . ?
C61 Si4 O4 K2 -122.55(15) . . . . ?
C61 Si4 C55 C56 -98.6(3) . . . . ?
C61 Si4 C55 C60 78.5(4) . . . . ?
C61 Si4 C67 K2 125.85(15) . . . . ?
C61 Si4 C67 C68 -148.5(3) . . . . ?
C61 Si4 C67 C72 41.9(4) . . . . ?
C61 C62 C63 C64 2.2(8) . . . . ?
C62 C61 C66 C65 -0.8(6) . . . . ?
C62 C63 C64 C65 -2.9(8) . . . . ?
C63 C64 C65 C66 1.9(8) . . . . ?
C64 C65 C66 C61 0.0(7) . . . . ?
C66 C61 C62 C63 -0.3(7) . . . . ?
C67 Si4 O4 Nd1 -134.8(4) . . . . ?
C67 Si4 O4 K2 -4.33(18) . . . . ?
C67 Si4 C55 C56 145.5(3) . . . . ?
C67 Si4 C55 C60 -37.4(4) . . . . ?
C67 Si4 C61 C62 91.3(4) . . . . ?
C67 Si4 C61 C66 -86.7(4) . . . . ?
C67 C68 C69 C70 0.7(7) . . . . ?
C68 C67 C72 K2 -81.2(3) . . . . ?
C68 C67 C72 C71 -0.5(6) . . . . ?
C68 C69 C70 C71 -1.1(8) . . . . ?
C69 C70 C71 C72 0.7(8) . . . . ?
C70 C71 C72 K2 68.7(5) . . . . ?
C70 C71 C72 C67 0.2(7) . . . . ?
C72 C67 C68 K2 80.3(3) . . . . ?
C72 C67 C68 C69 0.1(6) . . . . ?
C73 Si5 O5 Nd1 58.2(5) . . . . ?
C73 Si5 O5 K2 -93.00(16) . . . . ?
C73 Si5 C79 C80 83.1(4) . . . . ?
C73 Si5 C79 C84 -85.8(3) . . . . ?
C73 C74 C75 C76 -1.0(8) . . . . ?
C74 C73 C78 C77 1.1(7) . . . . ?
C74 C75 C76 C77 0.8(9) . . . . ?
C75 C76 C77 C78 0.4(8) . . . . ?
C76 C77 C78 C73 -1.3(8) . . . . ?
C78 C73 C74 C75 0.1(7) . . . . ?
C79 Si5 O5 Nd1 -60.6(5) . . . . ?
C79 Si5 O5 K2 148.21(15) . . . . ?
C79 Si5 C73 C74 128.7(4) . . . . ?
C79 Si5 C73 C78 -49.9(4) . . . . ?
C79 C80 C81 C82 -0.2(8) . . . . ?
C80 C79 C84 C83 0.9(7) . . . . ?
C80 C81 C82 C83 -0.7(9) . . . . ?
C81 C82 C83 C84 1.6(9) . . . . ?
C82 C83 C84 C79 -1.8(8) . . . . ?
C84 C79 C80 C81 0.0(7) . . . . ?
C85 Si5 O5 Nd1 176.8(4) . . . . ?
C85 Si5 O5 K2 25.6(2) . . . . ?
C85 Si5 C73 C74 -117.1(4) . . . . ?
C85 Si5 C73 C78 64.3(4) . . . . ?
C85 Si5 C79 C80 -29.7(4) . . . . ?
C85 Si5 C79 C84 161.4(3) . . . . ?
C85 C86 C87 C88 -0.5(9) . . . . ?
C86 C85 C90 C89 -0.2(8) . . . . ?
C86 C87 C88 C89 -0.6(10) . . . . ?
C87 C88 C89 C90 1.3(10) . . . . ?
C88 C89 C90 C85 -0.9(10) . . . . ?
C90 C85 C86 K2 -98.9(4) . . . . ?
C90 C85 C86 C87 0.9(8) . . . . ?
C91 C92 C93 C94 -0.5(8) . . . . ?
C92 C91 C96 C95 0.7(7) . . . . ?
C92 C93 C94 C95 0.2(8) . . . . ?
C93 C94 C95 C96 0.5(7) . . . . ?
C94 C95 C96 C91 -1.0(7) . . . . ?
C96 C91 C92 C93 0.0(8) . . . . ?
C97 C91 C92 C93 -179.0(5) . . . . ?
C97 C91 C96 C95 179.8(4) . . . . ?
C98 C99 C100 C101 -2.7(11) . . . . ?
C99 C98 C103 C102 0.3(9) . . . . ?
C99 C100 C101 C102 2.1(10) . . . . ?
C100 C101 C102 C103 -0.4(10) . . . . ?
C101 C102 C103 C98 -0.9(10) . . . . ?
C103 C98 C99 C100 1.4(9) . . . . ?
C104 C98 C99 C100 -179.9(7) . . . . ?
C104 C98 C103 C102 -178.3(6) . . . . ?
C105 C106 C107 C108 0.2(9) . . . . ?
C106 C105 C110 C109 0.6(8) . . . . ?
C106 C107 C108 C109 1.1(9) . . . . ?
C107 C108 C109 C110 -1.6(9) . . . . ?
C108 C109 C110 C105 0.7(9) . . . . ?
C110 C105 C106 C107 -1.1(9) . . . . ?
C111 C105 C106 C107 179.5(6) . . . . ?
C111 C105 C110 C109 -180.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.242 0.891 0.750 236.1 42.2 '1 toluene'
2 0.258 0.391 0.750 236.1 42.3 '1 toluene'
3 0.742 0.609 0.250 236.1 42.3 '1 toluene'
4 0.758 0.109 0.250 236.1 42.4 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
