# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_rem218a
_audit_block_doi                 10.5517/ccdc.csd.cc1z6vpq
_database_code_depnum_ccdc_archive 'CCDC 1823844'
_audit_update_record             
;
2018-02-13 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-02-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5467)
;
_shelxl_version_number           2014/6
loop_
_audit_author_email
?
maleczka@chemistry.msu.edu
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H25 B O7 Si4)'
_chemical_formula_sum            'C60 H50 B2 O14 Si8'
_chemical_formula_weight         1241.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0387(9)
_cell_length_b                   13.2083(9)
_cell_length_c                   19.4033(14)
_cell_angle_alpha                76.7490(10)
_cell_angle_beta                 78.4840(10)
_cell_angle_gamma                68.2650(10)
_cell_volume                     2997.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7265
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0653 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.9097. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal_plate
_exptl_crystal_F_000             1288
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.137
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_min         1.684
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6867
_reflns_number_total             10990
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.055
_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)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1728
_refine_special_details          
'The structure was refined by Least Squares using version 2014/6 of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). All non-hydrogen atoms were refined anisotropically. Hydrogen atom positions were calculated geometrically and refined using the riding model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C52A) = Uanis(C50A)
Uanis(C50) = Uanis(C53A)
Uanis(C51) = Uanis(C51A)
3. Others
 Fixed Sof: C50(0.5) H50(0.5) C50A(0.5) H50A(0.5) C51(0.5) H51(0.5) C51A(0.5)
 H51A(0.5) C52(0.5) H52(0.5) C52A(0.5) H52A(0.5) C53(0.5) H53(0.5) C53A(0.5)
 H53A(0.5) C54(0.5) H54(0.5) C54A(0.5) H54A(0.5)
4.a 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), C50A(H50A), C51(H51), C51A(H51A), C52(H52), C52A(H52A),
 C53(H53), C53A(H53A), C54(H54), C54A(H54A), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60)
;
_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
Si1 Si 0.57663(8) 0.50854(8) 0.84768(5) 0.0275(2) Uani 1 1 d . . . . .
Si2 Si 0.43956(8) 0.37543(8) 0.95477(5) 0.0272(2) Uani 1 1 d . . . . .
Si3 Si 0.65029(8) 0.25837(8) 1.03838(5) 0.0270(2) Uani 1 1 d . . . . .
Si4 Si 0.73555(8) 0.45103(8) 0.96417(5) 0.0278(2) Uani 1 1 d . . . . .
O1 O 0.5267(2) 0.64049(19) 0.82905(12) 0.0349(6) Uani 1 1 d . . . . .
O2 O 0.36799(19) 0.77899(19) 0.87574(11) 0.0317(6) Uani 1 1 d . . . . .
O3 O 0.47922(19) 0.4649(2) 0.89495(12) 0.0336(6) Uani 1 1 d . . . . .
O4 O 0.67961(19) 0.4708(2) 0.89257(12) 0.0339(6) Uani 1 1 d . . . . .
O5 O 0.53035(19) 0.31679(19) 1.01032(12) 0.0319(6) Uani 1 1 d . . . . .
O6 O 0.32295(19) 0.44003(19) 0.99845(12) 0.0289(6) Uani 1 1 d . . . . .
O7 O 0.7157(2) 0.34641(19) 1.02021(12) 0.0337(6) Uani 1 1 d . . . . .
B1 B 0.4471(4) 0.7428(4) 0.8198(2) 0.0309(10) Uani 1 1 d . . . . .
C1 C 0.4481(3) 0.8215(3) 0.74681(18) 0.0355(9) Uani 1 1 d . . . . .
C2 C 0.3656(4) 0.9237(3) 0.7342(2) 0.0465(11) Uani 1 1 d . . . . .
H2 H 0.3063 0.9469 0.7708 0.056 Uiso 1 1 calc R . . . .
C3 C 0.3685(5) 0.9926(4) 0.6686(2) 0.0723(16) Uani 1 1 d . . . . .
H3 H 0.3104 1.0617 0.6604 0.087 Uiso 1 1 calc R . . . .
C4 C 0.4544(6) 0.9617(5) 0.6158(3) 0.098(2) Uani 1 1 d . . . . .
H4 H 0.4565 1.0098 0.5713 0.118 Uiso 1 1 calc R . . . .
C5 C 0.5365(6) 0.8623(5) 0.6267(3) 0.095(2) Uani 1 1 d . . . . .
H5 H 0.5961 0.8412 0.5899 0.114 Uiso 1 1 calc R . . . .
C6 C 0.5342(4) 0.7909(4) 0.6918(2) 0.0608(14) Uani 1 1 d . . . . .
H6 H 0.5915 0.7210 0.6987 0.073 Uiso 1 1 calc R . . . .
C7 C 0.6237(3) 0.4473(3) 0.76597(18) 0.0327(9) Uani 1 1 d . . . . .
C8 C 0.5628(4) 0.4899(3) 0.7085(2) 0.0496(11) Uani 1 1 d . . . . .
H8 H 0.5019 0.5574 0.7090 0.059 Uiso 1 1 calc R . . . .
C9 C 0.5884(5) 0.4369(4) 0.6509(2) 0.0713(15) Uani 1 1 d . . . . .
H9 H 0.5445 0.4668 0.6127 0.086 Uiso 1 1 calc R . . . .
C10 C 0.6784(5) 0.3400(5) 0.6488(3) 0.0687(15) Uani 1 1 d . . . . .
H10 H 0.6988 0.3044 0.6083 0.082 Uiso 1 1 calc R . . . .
C11 C 0.7372(4) 0.2965(4) 0.7054(3) 0.0655(14) Uani 1 1 d . . . . .
H11 H 0.7972 0.2284 0.7048 0.079 Uiso 1 1 calc R . . . .
C12 C 0.7120(4) 0.3487(4) 0.7638(2) 0.0480(11) Uani 1 1 d . . . . .
H12 H 0.7552 0.3170 0.8023 0.058 Uiso 1 1 calc R . . . .
C13 C 0.4215(3) 0.2698(3) 0.91586(18) 0.0299(8) Uani 1 1 d . . . . .
C14 C 0.4349(3) 0.2707(3) 0.8425(2) 0.0425(10) Uani 1 1 d . . . . .
H14 H 0.4544 0.3283 0.8100 0.051 Uiso 1 1 calc R . . . .
C15 C 0.4201(4) 0.1892(4) 0.8170(2) 0.0607(13) Uani 1 1 d . . . . .
H15 H 0.4291 0.1915 0.7669 0.073 Uiso 1 1 calc R . . . .
C16 C 0.3928(4) 0.1046(4) 0.8622(3) 0.0632(14) Uani 1 1 d . . . . .
H16 H 0.3818 0.0494 0.8436 0.076 Uiso 1 1 calc R . . . .
C17 C 0.3814(4) 0.0998(4) 0.9343(2) 0.0556(12) Uani 1 1 d . . . . .
H17 H 0.3638 0.0404 0.9661 0.067 Uiso 1 1 calc R . . . .
C18 C 0.3954(3) 0.1810(3) 0.9603(2) 0.0426(10) Uani 1 1 d . . . . .
H18 H 0.3870 0.1770 1.0106 0.051 Uiso 1 1 calc R . . . .
C19 C 0.7324(3) 0.1345(3) 0.99806(18) 0.0291(8) Uani 1 1 d . . . . .
C20 C 0.7120(3) 0.1222(3) 0.93288(18) 0.0339(9) Uani 1 1 d . . . . .
H20 H 0.6545 0.1791 0.9090 0.041 Uiso 1 1 calc R . . . .
C21 C 0.7738(3) 0.0290(3) 0.9021(2) 0.0401(10) Uani 1 1 d . . . . .
H21 H 0.7580 0.0220 0.8580 0.048 Uiso 1 1 calc R . . . .
C22 C 0.8580(3) -0.0531(3) 0.9359(2) 0.0413(10) Uani 1 1 d . . . . .
H22 H 0.8997 -0.1176 0.9156 0.050 Uiso 1 1 calc R . . . .
C23 C 0.8819(3) -0.0418(3) 0.9993(2) 0.0439(10) Uani 1 1 d . . . . .
H23 H 0.9418 -0.0973 1.0217 0.053 Uiso 1 1 calc R . . . .
C24 C 0.8189(3) 0.0498(3) 1.0302(2) 0.0378(9) Uani 1 1 d . . . . .
H24 H 0.8349 0.0554 1.0746 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8847(3) 0.4267(3) 0.94086(19) 0.0300(8) Uani 1 1 d . . . . .
C26 C 0.9275(3) 0.4724(3) 0.8742(2) 0.0390(10) Uani 1 1 d . . . . .
H26 H 0.8784 0.5142 0.8397 0.047 Uiso 1 1 calc R . . . .
C27 C 1.0395(3) 0.4584(4) 0.8571(2) 0.0472(11) Uani 1 1 d . . . . .
H27 H 1.0665 0.4909 0.8116 0.057 Uiso 1 1 calc R . . . .
C28 C 1.1116(3) 0.3972(3) 0.9064(2) 0.0466(11) Uani 1 1 d . . . . .
H28 H 1.1888 0.3867 0.8946 0.056 Uiso 1 1 calc R . . . .
C29 C 1.0725(3) 0.3513(4) 0.9724(2) 0.0481(11) Uani 1 1 d . . . . .
H29 H 1.1223 0.3098 1.0065 0.058 Uiso 1 1 calc R . . . .
C30 C 0.9604(3) 0.3655(3) 0.9892(2) 0.0407(10) Uani 1 1 d . . . . .
H30 H 0.9343 0.3327 1.0349 0.049 Uiso 1 1 calc R . . . .
Si5 Si 0.17354(9) 0.83890(9) 0.58456(5) 0.0322(3) Uani 1 1 d . . . . .
Si6 Si 0.02147(9) 1.07625(8) 0.61837(5) 0.0318(3) Uani 1 1 d . . . . .
Si7 Si 0.03096(9) 1.18566(8) 0.46341(5) 0.0321(3) Uani 1 1 d . . . . .
Si8 Si 0.18273(8) 0.99821(8) 0.37601(5) 0.0299(3) Uani 1 1 d . . . . .
O8 O 0.2967(2) 0.9095(2) 0.40230(12) 0.0374(6) Uani 1 1 d . . . . .
O9 O 0.2802(2) 0.8383(2) 0.52676(13) 0.0482(7) Uani 1 1 d . . . . .
O10 O 0.1146(2) 0.9577(2) 0.60794(13) 0.0411(7) Uani 1 1 d . . . . .
O11 O 0.0902(2) 0.8089(2) 0.54826(13) 0.0419(7) Uani 1 1 d . . . . .
O12 O 0.0348(2) 1.1660(2) 0.54843(12) 0.0334(6) Uani 1 1 d . . . . .
O13 O -0.1001(2) 1.0650(2) 0.62851(13) 0.0395(7) Uani 1 1 d . . . . .
O14 O 0.1241(2) 1.0805(2) 0.43297(12) 0.0411(7) Uani 1 1 d . . . . .
B2 B 0.3422(3) 0.8424(4) 0.4618(2) 0.0315(10) Uani 1 1 d . . . . .
C31 C 0.4667(3) 0.7699(3) 0.45438(19) 0.0352(9) Uani 1 1 d . . . . .
C32 C 0.5330(4) 0.7690(4) 0.3904(2) 0.0664(15) Uani 1 1 d . . . . .
H32 H 0.5004 0.8128 0.3489 0.080 Uiso 1 1 calc R . . . .
C33 C 0.6451(4) 0.7076(5) 0.3828(3) 0.0790(17) Uani 1 1 d . . . . .
H33 H 0.6880 0.7114 0.3371 0.095 Uiso 1 1 calc R . . . .
C34 C 0.6935(4) 0.6426(4) 0.4396(3) 0.0768(17) Uani 1 1 d . . . . .
H34 H 0.7703 0.5991 0.4348 0.092 Uiso 1 1 calc R . . . .
C35 C 0.6309(5) 0.6404(6) 0.5037(3) 0.136(3) Uani 1 1 d . . . . .
H35 H 0.6646 0.5952 0.5444 0.163 Uiso 1 1 calc R . . . .
C36 C 0.5187(4) 0.7025(5) 0.5117(3) 0.096(2) Uani 1 1 d . . . . .
H36 H 0.4769 0.6985 0.5577 0.115 Uiso 1 1 calc R . . . .
C37 C 0.2136(3) 0.7348(3) 0.66490(19) 0.0389(10) Uani 1 1 d . . . . .
C38 C 0.2551(5) 0.6228(4) 0.6635(3) 0.0778(17) Uani 1 1 d . . . . .
H38 H 0.2696 0.5979 0.6192 0.093 Uiso 1 1 calc R . . . .
C39 C 0.2761(5) 0.5462(4) 0.7251(3) 0.091(2) Uani 1 1 d . . . . .
H39 H 0.3033 0.4695 0.7227 0.109 Uiso 1 1 calc R . . . .
C40 C 0.2586(4) 0.5784(5) 0.7887(3) 0.0761(18) Uani 1 1 d . . . . .
H40 H 0.2749 0.5246 0.8305 0.091 Uiso 1 1 calc R . . . .
C41 C 0.2177(4) 0.6882(5) 0.7930(2) 0.0638(15) Uani 1 1 d . . . . .
H41 H 0.2053 0.7111 0.8378 0.077 Uiso 1 1 calc R . . . .
C42 C 0.1943(4) 0.7661(4) 0.7318(2) 0.0493(11) Uani 1 1 d . . . . .
H42 H 0.1645 0.8424 0.7352 0.059 Uiso 1 1 calc R . . . .
C43 C 0.0380(3) 1.1234(3) 0.69661(18) 0.0326(9) Uani 1 1 d . . . . .
C44 C 0.0895(4) 1.1992(4) 0.6890(2) 0.0515(12) Uani 1 1 d . . . . .
H44 H 0.1174 1.2282 0.6426 0.062 Uiso 1 1 calc R . . . .
C45 C 0.1017(5) 1.2345(4) 0.7486(2) 0.0724(16) Uani 1 1 d . . . . .
H45 H 0.1387 1.2864 0.7424 0.087 Uiso 1 1 calc R . . . .
C46 C 0.0610(4) 1.1953(4) 0.8152(2) 0.0535(12) Uani 1 1 d . . . . .
H46 H 0.0691 1.2201 0.8554 0.064 Uiso 1 1 calc R . . . .
C47 C 0.0083(4) 1.1200(4) 0.8244(2) 0.0485(11) Uani 1 1 d . . . . .
H47 H -0.0207 1.0925 0.8709 0.058 Uiso 1 1 calc R . . . .
C48 C -0.0023(4) 1.0843(4) 0.76534(19) 0.0467(11) Uani 1 1 d . . . . .
H48 H -0.0383 1.0314 0.7720 0.056 Uiso 1 1 calc R . . . .
C49 C 0.0573(4) 1.3137(3) 0.4216(2) 0.0502(12) Uani 1 1 d . . . . .
C50 C 0.0140(8) 1.4044(8) 0.4675(5) 0.065(2) Uani 0.5 1 d . . P A -1
H50 H -0.0261 1.3928 0.5135 0.078 Uiso 0.5 1 calc R . P A -1
C50A C -0.0309(9) 1.4006(8) 0.3851(5) 0.067(2) Uani 0.5 1 d . . P A 2
H50A H -0.1003 1.3916 0.3865 0.081 Uiso 0.5 1 calc R . P A 2
C51 C 0.0334(9) 1.5042(7) 0.4419(6) 0.071(2) Uani 0.5 1 d . . P A -1
H51 H -0.0008 1.5636 0.4679 0.085 Uiso 0.5 1 calc R . P A -1
C51A C -0.0125(10) 1.4977(7) 0.3477(5) 0.071(2) Uani 0.5 1 d . . P A 2
H51A H -0.0732 1.5589 0.3303 0.085 Uiso 0.5 1 calc R . P A 2
C52 C 0.1016(10) 1.5170(9) 0.3792(6) 0.068(4) Uani 0.5 1 d . . P A -1
H52 H 0.1182 1.5835 0.3638 0.081 Uiso 0.5 1 calc R . P A -1
C52A C 0.0868(11) 1.5056(11) 0.3362(7) 0.067(2) Uani 0.5 1 d . . P A 2
H52A H 0.1001 1.5697 0.3082 0.081 Uiso 0.5 1 calc R . P A 2
C53 C 0.1470(12) 1.4331(12) 0.3378(6) 0.056(4) Uani 0.5 1 d . . P A -1
H53 H 0.1881 1.4440 0.2921 0.068 Uiso 0.5 1 calc R . P A -1
C53A C 0.1695(13) 1.4197(12) 0.3655(7) 0.065(2) Uani 0.5 1 d . . P A 2
H53A H 0.2410 1.4261 0.3599 0.078 Uiso 0.5 1 calc R . P A 2
C54 C 0.1299(12) 1.3342(11) 0.3656(6) 0.051(3) Uani 0.5 1 d . . P A -1
H54 H 0.1749 1.2734 0.3424 0.061 Uiso 0.5 1 calc R . P A -1
C54A C 0.1549(12) 1.3224(12) 0.4035(8) 0.084(5) Uani 0.5 1 d . . P A 2
H54A H 0.2183 1.2606 0.4165 0.101 Uiso 0.5 1 calc R . P A 2
C55 C 0.2105(3) 1.0781(3) 0.28769(18) 0.0339(9) Uani 1 1 d . . . . .
C56 C 0.1204(3) 1.1587(3) 0.2558(2) 0.0415(10) Uani 1 1 d . . . . .
H56 H 0.0469 1.1663 0.2785 0.050 Uiso 1 1 calc R . . . .
C57 C 0.1354(4) 1.2275(3) 0.1924(2) 0.0499(11) Uani 1 1 d . . . . .
H57 H 0.0728 1.2815 0.1718 0.060 Uiso 1 1 calc R . . . .
C58 C 0.2412(4) 1.2173(4) 0.1592(2) 0.0536(12) Uani 1 1 d . . . . .
H58 H 0.2521 1.2663 0.1164 0.064 Uiso 1 1 calc R . . . .
C59 C 0.3310(4) 1.1370(4) 0.1876(2) 0.0537(12) Uani 1 1 d . . . . .
H59 H 0.4038 1.1281 0.1632 0.064 Uiso 1 1 calc R . . . .
C60 C 0.3163(3) 1.0683(4) 0.2519(2) 0.0452(11) Uani 1 1 d . . . . .
H60 H 0.3794 1.0138 0.2716 0.054 Uiso 1 1 calc R . . . .


_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
Si1 O1 1.599(3) . ?
Si1 O3 1.619(2) . ?
Si1 O4 1.607(2) . ?
Si1 C7 1.838(4) . ?
Si2 O3 1.611(2) . ?
Si2 O5 1.616(2) . ?
Si2 O6 1.617(2) . ?
Si2 C13 1.836(4) . ?
Si3 O2 1.621(2) 2_667 ?
Si3 O5 1.610(2) . ?
Si3 O7 1.622(3) . ?
Si3 C19 1.842(4) . ?
Si4 O4 1.621(2) . ?
Si4 O6 1.620(2) 2_667 ?
Si4 O7 1.619(2) . ?
Si4 C25 1.828(4) . ?
O1 B1 1.364(5) . ?
O2 Si3 1.621(2) 2_667 ?
O2 B1 1.377(5) . ?
O6 Si4 1.620(2) 2_667 ?
B1 C1 1.554(5) . ?
C1 C2 1.385(5) . ?
C1 C6 1.395(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(5) . ?
C7 C12 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C13 C18 1.396(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(5) . ?
C19 C24 1.392(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(5) . ?
C25 C30 1.392(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
Si5 O9 1.602(3) . ?
Si5 O10 1.597(3) . ?
Si5 O11 1.608(3) . ?
Si5 C37 1.845(4) . ?
Si6 O10 1.615(3) . ?
Si6 O12 1.612(2) . ?
Si6 O13 1.615(3) . ?
Si6 C43 1.845(4) . ?
Si7 O11 1.614(3) 2_576 ?
Si7 O12 1.618(2) . ?
Si7 O14 1.610(3) . ?
Si7 C49 1.823(4) . ?
Si8 O8 1.607(3) . ?
Si8 O13 1.614(3) 2_576 ?
Si8 O14 1.608(3) . ?
Si8 C55 1.841(4) . ?
O8 B2 1.373(5) . ?
O9 B2 1.356(5) . ?
O11 Si7 1.614(3) 2_576 ?
O13 Si8 1.614(3) 2_576 ?
B2 C31 1.547(6) . ?
C31 C32 1.364(5) . ?
C31 C36 1.375(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.339(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.344(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(6) . ?
C37 C42 1.398(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.345(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(5) . ?
C43 C48 1.388(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.357(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.367(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.528(10) . ?
C49 C50A 1.455(10) . ?
C49 C54 1.340(14) . ?
C49 C54A 1.292(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.395(12) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.400(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.372(14) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.308(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.399(19) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.348(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(18) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.385(19) . ?
C54 H54 0.9500 . ?
C54A H54A 0.9500 . ?
C55 C56 1.399(5) . ?
C55 C60 1.389(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.372(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.367(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(5) . ?
C60 H60 0.9500 . ?

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 Si1 O3 108.08(14) . . ?
O1 Si1 O4 110.32(14) . . ?
O1 Si1 C7 110.94(15) . . ?
O3 Si1 C7 108.91(15) . . ?
O4 Si1 O3 109.44(13) . . ?
O4 Si1 C7 109.13(15) . . ?
O3 Si2 O5 109.05(13) . . ?
O3 Si2 O6 108.37(13) . . ?
O3 Si2 C13 112.28(14) . . ?
O5 Si2 O6 107.92(13) . . ?
O5 Si2 C13 109.61(15) . . ?
O6 Si2 C13 109.51(15) . . ?
O2 Si3 O7 108.60(13) 2_667 . ?
O2 Si3 C19 108.46(14) 2_667 . ?
O5 Si3 O2 108.67(13) . 2_667 ?
O5 Si3 O7 109.33(13) . . ?
O5 Si3 C19 111.04(15) . . ?
O7 Si3 C19 110.68(14) . . ?
O4 Si4 C25 109.67(15) . . ?
O6 Si4 O4 108.82(13) 2_667 . ?
O6 Si4 C25 109.72(15) 2_667 . ?
O7 Si4 O4 110.40(13) . . ?
O7 Si4 O6 108.31(12) . 2_667 ?
O7 Si4 C25 109.89(15) . . ?
B1 O1 Si1 157.5(3) . . ?
B1 O2 Si3 136.9(2) . 2_667 ?
Si2 O3 Si1 150.84(17) . . ?
Si1 O4 Si4 154.12(17) . . ?
Si3 O5 Si2 158.92(17) . . ?
Si2 O6 Si4 140.59(16) . 2_667 ?
Si4 O7 Si3 145.11(16) . . ?
O1 B1 O2 120.4(3) . . ?
O1 B1 C1 120.1(3) . . ?
O2 B1 C1 119.4(3) . . ?
C2 C1 B1 121.8(4) . . ?
C2 C1 C6 117.8(4) . . ?
C6 C1 B1 120.3(4) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 Si1 120.9(3) . . ?
C12 C7 Si1 120.7(3) . . ?
C12 C7 C8 117.9(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 Si2 123.6(3) . . ?
C18 C13 Si2 120.0(3) . . ?
C18 C13 C14 116.4(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 118.7 . . ?
C17 C18 C13 122.5(4) . . ?
C17 C18 H18 118.7 . . ?
C20 C19 Si3 121.4(3) . . ?
C24 C19 Si3 121.7(3) . . ?
C24 C19 C20 116.9(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.7(4) . . ?
C23 C24 H24 119.1 . . ?
C26 C25 Si4 121.3(3) . . ?
C30 C25 Si4 121.9(3) . . ?
C30 C25 C26 116.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.7(4) . . ?
C29 C30 H30 119.2 . . ?
O9 Si5 O11 107.35(15) . . ?
O9 Si5 C37 110.88(16) . . ?
O10 Si5 O9 110.27(16) . . ?
O10 Si5 O11 110.76(14) . . ?
O10 Si5 C37 108.41(16) . . ?
O11 Si5 C37 109.19(16) . . ?
O10 Si6 O13 108.61(15) . . ?
O10 Si6 C43 111.27(15) . . ?
O12 Si6 O10 108.88(13) . . ?
O12 Si6 O13 109.95(14) . . ?
O12 Si6 C43 108.34(15) . . ?
O13 Si6 C43 109.78(15) . . ?
O11 Si7 O12 107.87(14) 2_576 . ?
O11 Si7 C49 111.48(18) 2_576 . ?
O12 Si7 C49 109.14(18) . . ?
O14 Si7 O11 109.01(15) . 2_576 ?
O14 Si7 O12 107.68(13) . . ?
O14 Si7 C49 111.52(17) . . ?
O8 Si8 O13 109.58(14) . 2_576 ?
O8 Si8 O14 108.88(14) . . ?
O8 Si8 C55 110.53(16) . . ?
O13 Si8 C55 109.37(15) 2_576 . ?
O14 Si8 O13 108.80(15) . 2_576 ?
O14 Si8 C55 109.65(15) . . ?
B2 O8 Si8 142.6(3) . . ?
B2 O9 Si5 158.4(3) . . ?
Si5 O10 Si6 160.10(19) . . ?
Si5 O11 Si7 153.91(19) . 2_576 ?
Si6 O12 Si7 138.67(16) . . ?
Si8 O13 Si6 152.60(19) 2_576 . ?
Si8 O14 Si7 155.16(18) . . ?
O8 B2 C31 119.1(3) . . ?
O9 B2 O8 121.4(3) . . ?
O9 B2 C31 119.4(3) . . ?
C32 C31 B2 122.2(4) . . ?
C32 C31 C36 115.2(4) . . ?
C36 C31 B2 122.5(4) . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123.3(4) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.5(5) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(5) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 121.2(5) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 Si5 122.3(3) . . ?
C38 C37 C42 116.6(4) . . ?
C42 C37 Si5 121.0(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(5) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C44 C43 Si6 121.1(3) . . ?
C44 C43 C48 117.4(4) . . ?
C48 C43 Si6 121.4(3) . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C43 C48 H48 119.0 . . ?
C47 C48 C43 122.0(4) . . ?
C47 C48 H48 119.0 . . ?
C50 C49 Si7 115.2(4) . . ?
C50A C49 Si7 116.8(5) . . ?
C54 C49 Si7 130.7(6) . . ?
C54 C49 C50 112.0(7) . . ?
C54A C49 Si7 124.7(7) . . ?
C54A C49 C50A 115.2(8) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(8) . . ?
C51 C50 H50 120.0 . . ?
C49 C50A H50A 120.3 . . ?
C51A C50A C49 119.4(9) . . ?
C51A C50A H50A 120.3 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(10) . . ?
C52 C51 H51 119.8 . . ?
C50A C51A H51A 119.4 . . ?
C52A C51A C50A 121.3(10) . . ?
C52A C51A H51A 119.4 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(9) . . ?
C53 C52 H52 119.7 . . ?
C51A C52A H52A 121.2 . . ?
C51A C52A C53A 117.6(12) . . ?
C53A C52A H52A 121.2 . . ?
C52 C53 H53 121.2 . . ?
C54 C53 C52 117.6(11) . . ?
C54 C53 H53 121.2 . . ?
C52A C53A H53A 118.5 . . ?
C52A C53A C54A 123.0(15) . . ?
C54A C53A H53A 118.5 . . ?
C49 C54 C53 127.5(12) . . ?
C49 C54 H54 116.2 . . ?
C53 C54 H54 116.2 . . ?
C49 C54A C53A 121.6(13) . . ?
C49 C54A H54A 119.2 . . ?
C53A C54A H54A 119.2 . . ?
C56 C55 Si8 118.6(3) . . ?
C60 C55 Si8 124.1(3) . . ?
C60 C55 C56 117.2(3) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.8(4) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.5(4) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(4) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.8(4) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id 'RM PhBT8PhB'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rem618a
_database_code_depnum_ccdc_archive 'CCDC 1850462'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
staples@chemistry.msu.edu
maleczka@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H27 B O7 Si4)'
_chemical_formula_sum            'C62 H54 B2 O14 Si8'
_chemical_formula_weight         1269.39
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2208(2)
_cell_length_b                   13.2988(2)
_cell_length_c                   19.7225(3)
_cell_angle_alpha                76.1452(8)
_cell_angle_beta                 76.4917(10)
_cell_angle_gamma                69.0621(9)
_cell_volume                     3102.26(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.82
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0484 before and 0.0418 after correction. The Ratio of minimum to maximum transmission is 0.8924. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1320
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.094
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 1.0° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29282
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.996
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9463
_reflns_number_total             11139
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.029
_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)+(0.0504P)²+0.8634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          
'The structure was refined by Least Squares using version 2014/6 of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009).All non-hydrogen atoms were refined anisotropically. Hydrogen atom positions were calculated geometrically and refined using the riding model. which was found by difference Fourier methods and refined isotropically.'
_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. Others
 Fixed Sof: C46(0.5) H46(0.5) C46A(0.5) H46A(0.5) C47(0.5) H47(0.5) C47A(0.5)
 H47A(0.5) C48(0.5) H48(0.5) C48A(0.5) H48A(0.5) C49(0.5) H49(0.5) C49A(0.5)
 H49A(0.5) C50(0.5) H50(0.5) C50A(0.5) H50A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C46A(H46A), C47(H47), C47A(H47A), C48(H48),
 C48A(H48A), C49(H49), C49A(H49A), C50(H50), C50A(H50A), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Si1 Si 0.35555(4) 0.23647(4) 0.96686(2) 0.01769(11) Uani 1 1 d . . . . .
Si2 Si 0.26637(4) 0.04250(4) 1.04260(2) 0.01847(11) Uani 1 1 d . . . . .
Si3 Si 0.43845(4) -0.11998(4) 0.95481(2) 0.01657(10) Uani 1 1 d . . . . .
Si4 Si 0.57715(4) 0.01469(4) 0.84617(2) 0.01758(11) Uani 1 1 d . . . . .
O1 O 0.52777(12) 0.14452(10) 0.82065(7) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.37319(11) 0.26703(10) 0.88144(6) 0.0256(3) Uani 1 1 d . . . . .
O3 O 0.28826(11) 0.15001(10) 0.99153(7) 0.0264(3) Uani 1 1 d . . . . .
O4 O 0.32276(11) -0.05996(10) 1.00014(6) 0.0211(3) Uani 1 1 d . . . . .
O5 O 0.52597(11) -0.18281(10) 1.00842(6) 0.0243(3) Uani 1 1 d . . . . .
O6 O 0.48036(11) -0.02711(10) 0.89864(6) 0.0228(3) Uani 1 1 d . . . . .
O7 O 0.67886(11) -0.01363(11) 0.88709(7) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.42641(17) 0.32447(15) 0.75086(9) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.4884(2) 0.29941(17) 0.68568(10) 0.0349(5) Uani 1 1 d . . . . .
H2 H 0.547233 0.232614 0.684124 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4649(2) 0.3716(2) 0.62273(11) 0.0453(6) Uani 1 1 d . . . . .
H3 H 0.506934 0.352287 0.578871 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3818(2) 0.47032(18) 0.62325(12) 0.0402(6) Uani 1 1 d . . . . .
C5 C 0.3232(2) 0.49766(18) 0.68820(12) 0.0395(5) Uani 1 1 d . . . . .
H5 H 0.267834 0.566691 0.689841 0.047 Uiso 1 1 calc R . . . .
C6 C 0.34459(18) 0.42542(16) 0.75059(11) 0.0312(5) Uani 1 1 d . . . . .
H6 H 0.302342 0.445326 0.794255 0.037 Uiso 1 1 calc R . . . .
C7 C 0.3532(3) 0.5463(2) 0.55492(13) 0.0577(8) Uani 1 1 d . . . . .
H7A H 0.373098 0.612110 0.550775 0.087 Uiso 1 1 calc GR . . . .
H7B H 0.274243 0.566969 0.555022 0.087 Uiso 1 1 calc GR . . . .
H7C H 0.393897 0.509166 0.514728 0.087 Uiso 1 1 calc GR . . . .
C8 C 0.27500(16) 0.36301(14) 1.00335(9) 0.0215(4) Uani 1 1 d . . . . .
C9 C 0.18869(18) 0.44190(16) 0.97133(11) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.172392 0.430569 0.929860 0.037 Uiso 1 1 calc R . . . .
C10 C 0.1266(2) 0.53613(17) 0.99891(12) 0.0365(5) Uani 1 1 d . . . . .
H10 H 0.068544 0.588549 0.976315 0.044 Uiso 1 1 calc R . . . .
C11 C 0.1491(2) 0.55389(16) 1.05922(11) 0.0359(5) Uani 1 1 d . . . . .
H11 H 0.106510 0.618468 1.078078 0.043 Uiso 1 1 calc R . . . .
C12 C 0.23352(19) 0.47767(17) 1.09206(11) 0.0350(5) Uani 1 1 d . . . . .
H12 H 0.249068 0.489775 1.133536 0.042 Uiso 1 1 calc R . . . .
C13 C 0.29572(18) 0.38324(16) 1.06437(10) 0.0274(4) Uani 1 1 d . . . . .
H13 H 0.353570 0.331304 1.087376 0.033 Uiso 1 1 calc R . . . .
C14 C 0.11759(16) 0.06596(14) 1.06715(10) 0.0239(4) Uani 1 1 d . . . . .
C15 C 0.04573(19) 0.12877(19) 1.01954(13) 0.0392(5) Uani 1 1 d . . . . .
H15 H 0.073861 0.161716 0.974236 0.047 Uiso 1 1 calc R . . . .
C16 C -0.0653(2) 0.1437(2) 1.03730(16) 0.0529(7) Uani 1 1 d . . . . .
H16 H -0.112797 0.187161 1.004343 0.063 Uiso 1 1 calc R . . . .
C17 C -0.1079(2) 0.0959(2) 1.10247(15) 0.0486(6) Uani 1 1 d . . . . .
H17 H -0.184375 0.106259 1.114389 0.058 Uiso 1 1 calc R . . . .
C18 C -0.0389(2) 0.0331(2) 1.15022(14) 0.0452(6) Uani 1 1 d . . . . .
H18 H -0.067829 -0.000364 1.195114 0.054 Uiso 1 1 calc R . . . .
C19 C 0.07262(18) 0.01854(17) 1.13289(11) 0.0329(5) Uani 1 1 d . . . . .
H19 H 0.119349 -0.024498 1.166381 0.039 Uiso 1 1 calc R . . . .
C20 C 0.42061(16) -0.22063(14) 0.91244(9) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.3933(2) -0.31055(18) 0.95466(12) 0.0383(5) Uani 1 1 d . . . . .
H21 H 0.381279 -0.317107 1.004708 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3832(3) -0.3906(2) 0.92517(15) 0.0565(8) Uani 1 1 d . . . . .
H22 H 0.364003 -0.450988 0.954749 0.068 Uiso 1 1 calc R . . . .
C23 C 0.4013(3) -0.3818(2) 0.85266(15) 0.0595(8) Uani 1 1 d . . . . .
H23 H 0.394331 -0.436231 0.832111 0.071 Uiso 1 1 calc R . . . .
C24 C 0.4293(2) -0.2949(2) 0.81012(13) 0.0534(7) Uani 1 1 d . . . . .
H24 H 0.442549 -0.289752 0.760142 0.064 Uiso 1 1 calc R . . . .
C25 C 0.43834(19) -0.21425(18) 0.83969(11) 0.0345(5) Uani 1 1 d . . . . .
H25 H 0.456972 -0.153865 0.809603 0.041 Uiso 1 1 calc R . . . .
C26 C 0.62393(16) -0.05772(14) 0.77010(9) 0.0217(4) Uani 1 1 d . . . . .
C27 C 0.56789(18) -0.02118(16) 0.71236(10) 0.0284(4) Uani 1 1 d . . . . .
H27 H 0.512504 0.048173 0.708398 0.034 Uiso 1 1 calc R . . . .
C28 C 0.5921(2) -0.0848(2) 0.66092(11) 0.0406(6) Uani 1 1 d . . . . .
H28 H 0.552954 -0.059471 0.622169 0.049 Uiso 1 1 calc R . . . .
C29 C 0.6733(2) -0.1852(2) 0.66600(12) 0.0479(6) Uani 1 1 d . . . . .
H29 H 0.689794 -0.228837 0.630644 0.057 Uiso 1 1 calc R . . . .
C30 C 0.7304(2) -0.22248(19) 0.72202(13) 0.0426(6) Uani 1 1 d . . . . .
H30 H 0.786318 -0.291520 0.725162 0.051 Uiso 1 1 calc R . . . .
C31 C 0.70621(18) -0.15916(16) 0.77386(11) 0.0298(4) Uani 1 1 d . . . . .
H31 H 0.746023 -0.185069 0.812303 0.036 Uiso 1 1 calc R . . . .
B1 B 0.44377(19) 0.24069(16) 0.82089(10) 0.0217(4) Uani 1 1 d . . . . .
Si5 Si 0.18633(4) 0.50262(4) 0.37650(3) 0.02302(12) Uani 1 1 d . . . . .
Si6 Si 0.03291(5) 0.68814(4) 0.46165(2) 0.02315(12) Uani 1 1 d . . . . .
Si7 Si 0.01061(4) 0.57767(4) 0.61635(2) 0.02195(12) Uani 1 1 d . . . . .
Si8 Si 0.16419(4) 0.33988(4) 0.58626(3) 0.02241(12) Uani 1 1 d . . . . .
O8 O 0.29832(12) 0.41877(11) 0.40307(7) 0.0292(3) Uani 1 1 d . . . . .
O9 O 0.26850(13) 0.33931(13) 0.52492(8) 0.0375(3) Uani 1 1 d . . . . .
O10 O 0.12199(13) 0.58063(13) 0.43426(8) 0.0388(4) Uani 1 1 d . . . . .
O11 O -0.08431(12) 0.70261(11) 0.44242(7) 0.0309(3) Uani 1 1 d . . . . .
O12 O 0.02393(12) 0.66816(10) 0.54683(6) 0.0253(3) Uani 1 1 d . . . . .
O13 O -0.10997(12) 0.56558(11) 0.62917(7) 0.0303(3) Uani 1 1 d . . . . .
O14 O 0.10158(12) 0.46062(10) 0.60511(7) 0.0285(3) Uani 1 1 d . . . . .
C32 C 0.45503(17) 0.26973(16) 0.45110(10) 0.0273(4) Uani 1 1 d . . . . .
C33 C 0.52647(19) 0.28601(18) 0.38855(11) 0.0365(5) Uani 1 1 d . . . . .
H33 H 0.500583 0.345758 0.352516 0.044 Uiso 1 1 calc R . . . .
C34 C 0.6340(2) 0.2182(2) 0.37696(12) 0.0413(5) Uani 1 1 d . . . . .
H34 H 0.680225 0.232848 0.333672 0.050 Uiso 1 1 calc R . . . .
C35 C 0.6745(2) 0.13043(19) 0.42694(13) 0.0399(5) Uani 1 1 d . . . . .
C36 C 0.6049(2) 0.1123(3) 0.48909(17) 0.0748(11) Uani 1 1 d . . . . .
H36 H 0.631142 0.051562 0.524453 0.090 Uiso 1 1 calc R . . . .
C37 C 0.4976(2) 0.1806(2) 0.50128(15) 0.0609(8) Uani 1 1 d . . . . .
H37 H 0.452219 0.165967 0.544985 0.073 Uiso 1 1 calc R . . . .
C38 C 0.7923(2) 0.0584(2) 0.41523(16) 0.0553(7) Uani 1 1 d . . . . .
H38A H 0.814077 0.047862 0.365745 0.083 Uiso 1 1 calc GR . . . .
H38B H 0.800139 -0.012626 0.446278 0.083 Uiso 1 1 calc GR . . . .
H38C H 0.839445 0.093055 0.426051 0.083 Uiso 1 1 calc GR . . . .
C39 C 0.21751(18) 0.58299(16) 0.28851(10) 0.0282(4) Uani 1 1 d . . . . .
C40 C 0.3228(2) 0.5813(2) 0.25438(12) 0.0403(5) Uani 1 1 d . . . . .
H40 H 0.384341 0.533895 0.275693 0.048 Uiso 1 1 calc R . . . .
C41 C 0.3391(2) 0.6480(2) 0.18948(13) 0.0500(7) Uani 1 1 d . . . . .
H41 H 0.411444 0.645174 0.166428 0.060 Uiso 1 1 calc R . . . .
C42 C 0.2502(2) 0.71818(19) 0.15868(12) 0.0479(7) Uani 1 1 d . . . . .
H42 H 0.261548 0.764747 0.114851 0.058 Uiso 1 1 calc R . . . .
C43 C 0.1453(2) 0.72133(18) 0.19085(12) 0.0435(6) Uani 1 1 d . . . . .
H43 H 0.084452 0.769652 0.169211 0.052 Uiso 1 1 calc R . . . .
C44 C 0.1285(2) 0.65349(17) 0.25528(11) 0.0353(5) Uani 1 1 d . . . . .
H44 H 0.055916 0.654953 0.276977 0.042 Uiso 1 1 calc R . . . .
C45 C 0.07701(19) 0.80897(18) 0.42290(11) 0.0358(5) Uani 1 1 d . . . . .
C46 C 0.0354(4) 0.8741(3) 0.3624(2) 0.0360(10) Uani 0.5 1 d . . P A 1
H46 H -0.017524 0.859718 0.344109 0.043 Uiso 0.5 1 calc R . P A 1
C46A C 0.0365(4) 0.9041(3) 0.4662(2) 0.0338(9) Uani 0.5 1 d . . P A 2
H46A H -0.009249 0.897878 0.510892 0.041 Uiso 0.5 1 calc R . P A 2
C47 C 0.0747(5) 0.9606(4) 0.3302(3) 0.0455(12) Uani 0.5 1 d . . P A 1
H47 H 0.042972 1.011980 0.292137 0.055 Uiso 0.5 1 calc R . P A 1
C47A C 0.0667(4) 0.9983(4) 0.4398(3) 0.0451(12) Uani 0.5 1 d . . P A 2
H47A H 0.040737 1.055691 0.466636 0.054 Uiso 0.5 1 calc R . P A 2
C48 C 0.1588(7) 0.9717(6) 0.3531(4) 0.051(2) Uani 0.5 1 d . . P A 1
H48 H 0.185259 1.031315 0.330913 0.061 Uiso 0.5 1 calc R . P A 1
C48A C 0.1332(7) 1.0092(6) 0.3759(4) 0.050(2) Uani 0.5 1 d . . P A 2
H48A H 0.152373 1.074089 0.358147 0.060 Uiso 0.5 1 calc R . P A 2
C49 C 0.2059(6) 0.8985(5) 0.4075(3) 0.0641(17) Uani 0.5 1 d . . P A 1
H49 H 0.265199 0.906448 0.422802 0.077 Uiso 0.5 1 calc R . P A 1
C49A C 0.1724(8) 0.9247(7) 0.3371(4) 0.064(2) Uani 0.5 1 d . . P A 2
H49A H 0.219151 0.931398 0.292852 0.077 Uiso 0.5 1 calc R . P A 2
C50 C 0.1665(5) 0.8132(4) 0.4396(3) 0.0471(13) Uani 0.5 1 d . . P A 1
H50 H 0.203467 0.757290 0.473902 0.057 Uiso 0.5 1 calc R . P A 1
C50A C 0.1435(5) 0.8306(4) 0.3629(2) 0.0490(14) Uani 0.5 1 d . . P A 2
H50A H 0.174496 0.774892 0.334616 0.059 Uiso 0.5 1 calc R . P A 2
C51 C 0.02518(17) 0.62619(15) 0.69283(10) 0.0252(4) Uani 1 1 d . . . . .
C52 C -0.0012(2) 0.57577(18) 0.76214(10) 0.0353(5) Uani 1 1 d . . . . .
H52 H -0.025785 0.514288 0.770274 0.042 Uiso 1 1 calc R . . . .
C53 C 0.0078(2) 0.6139(2) 0.81960(11) 0.0425(6) Uani 1 1 d . . . . .
H53 H -0.010548 0.578439 0.866432 0.051 Uiso 1 1 calc R . . . .
C54 C 0.0433(2) 0.7031(2) 0.80858(12) 0.0451(6) Uani 1 1 d . . . . .
H54 H 0.049796 0.729048 0.847722 0.054 Uiso 1 1 calc R . . . .
C55 C 0.0695(2) 0.75446(19) 0.74029(12) 0.0459(6) Uani 1 1 d . . . . .
H55 H 0.094408 0.815664 0.732497 0.055 Uiso 1 1 calc R . . . .
C56 C 0.0595(2) 0.71675(17) 0.68288(11) 0.0351(5) Uani 1 1 d . . . . .
H56 H 0.076295 0.753534 0.636211 0.042 Uiso 1 1 calc R . . . .
C57 C 0.20642(17) 0.24534(16) 0.66761(10) 0.0286(4) Uani 1 1 d . . . . .
C58 C 0.2558(2) 0.13353(18) 0.66761(13) 0.0415(5) Uani 1 1 d . . . . .
H58 H 0.273127 0.106554 0.624447 0.050 Uiso 1 1 calc R . . . .
C59 C 0.2802(2) 0.0610(2) 0.72950(16) 0.0555(8) Uani 1 1 d . . . . .
H59 H 0.313445 -0.014954 0.728512 0.067 Uiso 1 1 calc R . . . .
C60 C 0.2565(2) 0.0988(2) 0.79219(15) 0.0569(8) Uani 1 1 d . . . . .
H60 H 0.273546 0.048960 0.834481 0.068 Uiso 1 1 calc R . . . .
C61 C 0.2080(2) 0.2086(2) 0.79394(13) 0.0522(7) Uani 1 1 d . . . . .
H61 H 0.191554 0.234474 0.837431 0.063 Uiso 1 1 calc R . . . .
C62 C 0.1829(2) 0.2821(2) 0.73193(11) 0.0383(5) Uani 1 1 d . . . . .
H62 H 0.149531 0.357873 0.733488 0.046 Uiso 1 1 calc R . . . .
B2 B 0.3344(2) 0.34619(18) 0.46141(11) 0.0261(5) Uani 1 1 d . . . . .


_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
Si1 O2 1.6169(13) . ?
Si1 O3 1.6159(13) . ?
Si1 O5 1.6098(13) 2_657 ?
Si1 C8 1.8507(18) . ?
Si2 O3 1.6162(13) . ?
Si2 O4 1.6256(12) . ?
Si2 O7 1.6156(13) 2_657 ?
Si2 C14 1.841(2) . ?
Si3 O4 1.6143(14) . ?
Si3 O5 1.6163(13) . ?
Si3 O6 1.6146(12) . ?
Si3 C20 1.8437(17) . ?
Si4 O1 1.6100(13) . ?
Si4 O6 1.6223(13) . ?
Si4 O7 1.6126(13) . ?
Si4 C26 1.8421(18) . ?
O1 B1 1.362(3) . ?
O2 B1 1.366(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.391(3) . ?
C1 B1 1.559(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C4 C5 1.390(4) . ?
C4 C7 1.514(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.402(3) . ?
C8 C13 1.399(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(3) . ?
C14 C19 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 C25 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(3) . ?
C26 C31 1.396(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
Si5 O8 1.6165(14) . ?
Si5 O10 1.6063(15) . ?
Si5 O13 1.6155(14) 2_566 ?
Si5 C39 1.8483(19) . ?
Si6 O10 1.6101(15) . ?
Si6 O11 1.6153(14) . ?
Si6 O12 1.6195(13) . ?
Si6 C45 1.838(2) . ?
Si7 O12 1.6148(12) . ?
Si7 O13 1.6145(15) . ?
Si7 O14 1.6190(14) . ?
Si7 C51 1.8493(18) . ?
Si8 O9 1.6072(16) . ?
Si8 O11 1.6164(14) 2_566 ?
Si8 O14 1.6105(14) . ?
Si8 C57 1.8486(19) . ?
O8 B2 1.370(3) . ?
O9 B2 1.352(3) . ?
C32 C33 1.391(3) . ?
C32 C37 1.387(3) . ?
C32 B2 1.552(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(3) . ?
C35 C36 1.377(4) . ?
C35 C38 1.506(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.392(3) . ?
C39 C44 1.404(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(5) . ?
C45 C46A 1.560(5) . ?
C45 C50 1.324(5) . ?
C45 C50A 1.337(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(6) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.396(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.359(11) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.366(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.366(10) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.388(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(7) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.384(8) . ?
C50 H50 0.9500 . ?
C50A H50A 0.9500 . ?
C51 C52 1.395(3) . ?
C51 C56 1.389(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(3) . ?
C57 C62 1.396(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.372(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.374(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(3) . ?
C62 H62 0.9500 . ?

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 Si1 C8 108.34(7) . . ?
O3 Si1 O2 108.56(7) . . ?
O3 Si1 C8 109.69(8) . . ?
O5 Si1 O2 108.65(7) 2_657 . ?
O5 Si1 O3 110.09(7) 2_657 . ?
O5 Si1 C8 111.45(8) 2_657 . ?
O3 Si2 O4 108.62(7) . . ?
O3 Si2 C14 109.58(8) . . ?
O4 Si2 C14 109.67(7) . . ?
O7 Si2 O3 110.52(7) 2_657 . ?
O7 Si2 O4 108.40(7) 2_657 . ?
O7 Si2 C14 110.01(8) 2_657 . ?
O4 Si3 O5 108.27(7) . . ?
O4 Si3 O6 107.99(7) . . ?
O4 Si3 C20 109.37(8) . . ?
O5 Si3 C20 109.14(8) . . ?
O6 Si3 O5 108.89(7) . . ?
O6 Si3 C20 113.07(7) . . ?
O1 Si4 O6 108.24(7) . . ?
O1 Si4 O7 110.73(7) . . ?
O1 Si4 C26 110.80(8) . . ?
O6 Si4 C26 108.17(7) . . ?
O7 Si4 O6 109.85(7) . . ?
O7 Si4 C26 109.01(8) . . ?
B1 O1 Si4 151.40(13) . . ?
B1 O2 Si1 143.99(13) . . ?
Si1 O3 Si2 150.75(9) . . ?
Si3 O4 Si2 140.19(8) . . ?
Si1 O5 Si3 157.38(9) 2_657 . ?
Si3 O6 Si4 151.34(9) . . ?
Si4 O7 Si2 153.32(10) . 2_657 ?
C2 C1 B1 121.59(18) . . ?
C6 C1 C2 117.41(18) . . ?
C6 C1 B1 120.93(18) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.30(19) . . ?
C3 C4 C7 121.1(2) . . ?
C5 C4 C7 120.6(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si1 120.90(14) . . ?
C13 C8 Si1 121.88(14) . . ?
C13 C8 C9 117.21(17) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.38(18) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.95(19) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.93(19) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.45(19) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 Si2 121.16(16) . . ?
C19 C14 Si2 121.38(16) . . ?
C19 C14 C15 117.4(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(2) . . ?
C18 C19 H19 119.4 . . ?
C21 C20 Si3 119.35(14) . . ?
C25 C20 Si3 122.89(14) . . ?
C25 C20 C21 117.68(17) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.9(2) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 Si4 121.05(15) . . ?
C31 C26 Si4 119.98(14) . . ?
C31 C26 C27 118.30(17) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
O1 B1 O2 121.78(16) . . ?
O1 B1 C1 120.04(17) . . ?
O2 B1 C1 118.18(17) . . ?
O8 Si5 C39 110.41(9) . . ?
O10 Si5 O8 108.30(8) . . ?
O10 Si5 O13 108.65(9) . 2_566 ?
O10 Si5 C39 111.24(9) . . ?
O13 Si5 O8 109.37(8) 2_566 . ?
O13 Si5 C39 108.84(8) 2_566 . ?
O10 Si6 O11 108.53(8) . . ?
O10 Si6 O12 107.46(7) . . ?
O10 Si6 C45 110.77(10) . . ?
O11 Si6 O12 109.23(8) . . ?
O11 Si6 C45 111.96(9) . . ?
O12 Si6 C45 108.78(8) . . ?
O12 Si7 O14 109.80(7) . . ?
O12 Si7 C51 107.76(8) . . ?
O13 Si7 O12 109.49(7) . . ?
O13 Si7 O14 108.68(7) . . ?
O13 Si7 C51 109.11(8) . . ?
O14 Si7 C51 111.96(8) . . ?
O9 Si8 O11 107.07(8) . 2_566 ?
O9 Si8 O14 110.87(8) . . ?
O9 Si8 C57 110.95(9) . . ?
O11 Si8 C57 108.36(8) 2_566 . ?
O14 Si8 O11 110.98(8) . 2_566 ?
O14 Si8 C57 108.59(8) . . ?
B2 O8 Si5 140.62(15) . . ?
B2 O9 Si8 163.59(16) . . ?
Si5 O10 Si6 154.42(10) . . ?
Si6 O11 Si8 152.04(10) . 2_566 ?
Si7 O12 Si6 141.03(8) . . ?
Si7 O13 Si5 148.89(10) . 2_566 ?
Si8 O14 Si7 163.75(10) . . ?
C33 C32 B2 120.73(18) . . ?
C37 C32 C33 116.0(2) . . ?
C37 C32 B2 123.3(2) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.3(2) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 117.7(2) . . ?
C34 C35 C38 121.0(2) . . ?
C36 C35 C38 121.3(2) . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.6(2) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.5(2) . . ?
C36 C37 H37 119.3 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Si5 124.41(16) . . ?
C40 C39 C44 118.02(19) . . ?
C44 C39 Si5 117.53(16) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(2) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(2) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(2) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.7(2) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 Si6 117.0(2) . . ?
C46A C45 Si6 117.7(2) . . ?
C50 C45 Si6 118.8(2) . . ?
C50 C45 C46 121.3(3) . . ?
C50A C45 Si6 131.2(3) . . ?
C50A C45 C46A 111.1(3) . . ?
C45 C46 H46 121.5 . . ?
C47 C46 C45 117.1(4) . . ?
C47 C46 H46 121.5 . . ?
C45 C46A H46A 119.7 . . ?
C47A C46A C45 120.7(4) . . ?
C47A C46A H46A 119.7 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C46A C47A H47A 119.5 . . ?
C48A C47A C46A 121.0(5) . . ?
C48A C47A H47A 119.5 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(6) . . ?
C49 C48 H48 119.5 . . ?
C47A C48A H48A 120.3 . . ?
C47A C48A C49A 119.5(8) . . ?
C49A C48A H48A 120.3 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.1(6) . . ?
C50 C49 H49 120.4 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A C48A 120.1(8) . . ?
C50A C49A H49A 120.0 . . ?
C45 C50 C49 120.0(5) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50A C49A 127.7(5) . . ?
C45 C50A H50A 116.2 . . ?
C49A C50A H50A 116.2 . . ?
C52 C51 Si7 121.38(14) . . ?
C56 C51 Si7 120.69(14) . . ?
C56 C51 C52 117.89(17) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.21(19) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(2) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.7(2) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(2) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 121.01(19) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 Si8 120.76(17) . . ?
C58 C57 C62 117.82(19) . . ?
C62 C57 Si8 121.27(16) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(2) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(3) . . ?
C62 C61 H61 120.0 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.7(2) . . ?
C61 C62 H62 119.7 . . ?
O8 B2 C32 116.76(18) . . ?
O9 B2 O8 122.3(2) . . ?
O9 B2 C32 120.95(18) . . ?

_contact_Crystallographer_email  xraystaples@crystalspec.com
_contact_Crystallographer_name   'Richard Staples'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id REM-AA#9
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rem518a
_audit_block_doi                 10.5517/ccdc.csd.cc1zw0mh
_database_code_depnum_ccdc_archive 'CCDC 1843217'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelxl_version_number           2014/6
loop_
_audit_author_email
?
maleczka@chemistry.msu.edu
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H27 B O8 Si4)'
_chemical_formula_sum            'C62 H54 B2 O16 Si8'
_chemical_formula_weight         1301.39
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 '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                   24.7461(3)
_cell_length_b                   22.7525(4)
_cell_length_c                   11.4396(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6260(10)
_cell_angle_gamma                90
_cell_volume                     6428.01(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.73
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0823 before and 0.0662 after correction. The Ratio of minimum to maximum transmission is 0.7842. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.038
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 1.0° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44545
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.196
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7168
_reflns_number_total             12430
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         12430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      0.985
_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)+(0.0564P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1490
_refine_special_details          
;
The structure was refined by Least Squares using version 2014/6 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model.
;
_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.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A),
 C19A(H19A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
 C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C2B(H2B), C3B(H3B),
  C5B(H5B), C6B(H6B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C13B(H13B),
 C15B(H15B), C016(H016), C16B(H16B), C17B(H17B), C18B(H18B), C19B(H19B),
 C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C26B(H26B), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B)
2.b Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC)
;
_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
Si1A Si 0.88412(4) 0.05643(5) 0.46971(10) 0.0334(3) Uani 1 1 d . . . . .
Si2A Si 0.97917(4) 0.08415(5) 0.65329(10) 0.0322(2) Uani 1 1 d . . . . .
Si3A Si 1.07809(4) 0.07204(5) 0.49370(10) 0.0316(2) Uani 1 1 d . . . . .
Si4A Si 1.02714(4) 0.04048(5) 0.24417(9) 0.0306(2) Uani 1 1 d . . . . .
O1A O 0.89686(13) 0.06907(17) 0.3368(3) 0.0611(10) Uani 1 1 d . . . . .
O2A O 0.96633(12) 0.06144(14) 0.2068(3) 0.0440(8) Uani 1 1 d . . . . .
O3A O 0.78642(15) 0.20162(18) -0.1213(3) 0.0665(11) Uani 1 1 d . . . . .
O4A O 0.93063(12) 0.08774(14) 0.5529(3) 0.0480(8) Uani 1 1 d . . . . .
O5A O 0.88523(11) -0.01338(13) 0.4944(3) 0.0413(7) Uani 1 1 d . . . . .
O6A O 1.03535(12) 0.07090(14) 0.5928(2) 0.0418(7) Uani 1 1 d . . . . .
O7A O 0.96980(12) 0.03025(13) 0.7414(2) 0.0387(7) Uani 1 1 d . . . . .
O8A O 1.04626(12) 0.07278(13) 0.3663(2) 0.0419(7) Uani 1 1 d . . . . .
C1A C 0.88069(16) 0.11103(18) 0.1343(3) 0.0328(9) Uani 1 1 d . . . . .
C2A C 0.90275(17) 0.12839(19) 0.0305(4) 0.0381(10) Uani 1 1 d . . . . .
H2A H 0.9395 0.1192 0.0195 0.046 Uiso 1 1 calc R . . . .
C3A C 0.87306(18) 0.1585(2) -0.0573(4) 0.0443(11) Uani 1 1 d . . . . .
H3A H 0.8890 0.1696 -0.1274 0.053 Uiso 1 1 calc R . . . .
C4A C 0.81939(19) 0.1720(2) -0.0402(4) 0.0466(12) Uani 1 1 d . . . . .
C5A C 0.79571(17) 0.1560(2) 0.0619(4) 0.0452(11) Uani 1 1 d . . . . .
H5A H 0.7590 0.1657 0.0724 0.054 Uiso 1 1 calc R . . . .
C6A C 0.82584(17) 0.12619(19) 0.1477(4) 0.0397(10) Uani 1 1 d . . . . .
H6A H 0.8096 0.1154 0.2176 0.048 Uiso 1 1 calc R . . . .
C7A C 0.8087(3) 0.2166(3) -0.2306(5) 0.091(2) Uani 1 1 d . . . . .
H7AA H 0.7812 0.2368 -0.2812 0.136 Uiso 1 1 calc GR . . . .
H7AB H 0.8202 0.1807 -0.2694 0.136 Uiso 1 1 calc GR . . . .
H7AC H 0.8400 0.2425 -0.2157 0.136 Uiso 1 1 calc GR . . . .
C8A C 0.81591(16) 0.08484(19) 0.4964(4) 0.0353(9) Uani 1 1 d . . . . .
C9A C 0.80139(18) 0.1423(2) 0.4672(4) 0.0425(11) Uani 1 1 d . . . . .
H9A H 0.8277 0.1678 0.4376 0.051 Uiso 1 1 calc R . . . .
C10A C 0.74943(19) 0.1633(2) 0.4803(4) 0.0492(12) Uani 1 1 d . . . . .
H10A H 0.7401 0.2026 0.4597 0.059 Uiso 1 1 calc R . . . .
C11A C 0.71162(18) 0.1258(2) 0.5239(4) 0.0541(13) Uani 1 1 d . . . . .
H11A H 0.6759 0.1394 0.5333 0.065 Uiso 1 1 calc R . . . .
C12A C 0.7252(2) 0.0696(3) 0.5534(5) 0.0660(16) Uani 1 1 d . . . . .
H12A H 0.6990 0.0444 0.5842 0.079 Uiso 1 1 calc R . . . .
C13A C 0.77698(19) 0.0489(2) 0.5386(5) 0.0560(13) Uani 1 1 d . . . . .
H13A H 0.7857 0.0093 0.5580 0.067 Uiso 1 1 calc R . . . .
C14A C 0.98297(17) 0.15538(19) 0.7298(4) 0.0367(9) Uani 1 1 d . . . . .
C15A C 0.9624(2) 0.2055(2) 0.6769(4) 0.0585(14) Uani 1 1 d . . . . .
H15A H 0.9435 0.2024 0.6022 0.070 Uiso 1 1 calc R . . . .
C16A C 0.9682(3) 0.2603(2) 0.7286(5) 0.078(2) Uani 1 1 d . . . . .
H16A H 0.9538 0.2942 0.6892 0.094 Uiso 1 1 calc R . . . .
C17A C 0.9946(3) 0.2656(3) 0.8369(5) 0.0731(18) Uani 1 1 d . . . . .
H17A H 0.9990 0.3031 0.8725 0.088 Uiso 1 1 calc R . . . .
C18A C 1.0149(3) 0.2165(2) 0.8937(5) 0.0658(16) Uani 1 1 d . . . . .
H18A H 1.0326 0.2200 0.9695 0.079 Uiso 1 1 calc R . . . .
C19A C 1.00956(19) 0.1622(2) 0.8412(4) 0.0452(11) Uani 1 1 d . . . . .
H19A H 1.0242 0.1286 0.8811 0.054 Uiso 1 1 calc R . . . .
C20A C 1.12367(17) 0.13582(19) 0.5133(4) 0.0395(10) Uani 1 1 d . . . . .
C21A C 1.1272(2) 0.1665(2) 0.6187(5) 0.0614(15) Uani 1 1 d . . . . .
H21A H 1.1031 0.1577 0.6776 0.074 Uiso 1 1 calc R . . . .
C22A C 1.1662(3) 0.2103(3) 0.6376(7) 0.083(2) Uani 1 1 d . . . . .
H22A H 1.1690 0.2307 0.7102 0.099 Uiso 1 1 calc R . . . .
C23A C 1.2006(2) 0.2241(3) 0.5525(7) 0.086(2) Uani 1 1 d . . . . .
H23A H 1.2269 0.2541 0.5662 0.103 Uiso 1 1 calc R . . . .
C24A C 1.1970(2) 0.1947(3) 0.4469(6) 0.0751(18) Uani 1 1 d . . . . .
H24A H 1.2206 0.2046 0.3876 0.090 Uiso 1 1 calc R . . . .
C25A C 1.15907(19) 0.1509(2) 0.4281(5) 0.0562(14) Uani 1 1 d . . . . .
H25A H 1.1570 0.1306 0.3554 0.067 Uiso 1 1 calc R . . . .
C26A C 1.07122(16) 0.06401(19) 0.1290(3) 0.0347(9) Uani 1 1 d . . . . .
C27A C 1.09030(19) 0.1220(2) 0.1259(4) 0.0455(11) Uani 1 1 d . . . . .
H27A H 1.0803 0.1489 0.1842 0.055 Uiso 1 1 calc R . . . .
C28A C 1.1229(2) 0.1408(2) 0.0416(5) 0.0614(14) Uani 1 1 d . . . . .
H28A H 1.1352 0.1804 0.0415 0.074 Uiso 1 1 calc R . . . .
C29A C 1.1381(2) 0.1022(3) -0.0438(5) 0.0651(15) Uani 1 1 d . . . . .
H29A H 1.1613 0.1150 -0.1018 0.078 Uiso 1 1 calc R . . . .
C30A C 1.1195(2) 0.0453(3) -0.0443(4) 0.0594(14) Uani 1 1 d . . . . .
H30A H 1.1294 0.0188 -0.1037 0.071 Uiso 1 1 calc R . . . .
C31A C 1.08630(18) 0.0262(2) 0.0414(4) 0.0470(11) Uani 1 1 d . . . . .
H31A H 1.0737 -0.0132 0.0402 0.056 Uiso 1 1 calc R . . . .
B1A B 0.91591(19) 0.0790(2) 0.2320(4) 0.0355(11) Uani 1 1 d . . . . .
Si1B Si 0.48252(4) 0.36746(5) 0.53378(9) 0.0289(2) Uani 1 1 d . . . . .
Si2B Si 0.41614(4) 0.45473(5) 0.37444(9) 0.0286(2) Uani 1 1 d . . . . .
Si3B Si 0.50351(4) 0.53326(5) 0.27578(9) 0.0279(2) Uani 1 1 d . . . . .
Si4B Si 0.60490(4) 0.47408(5) 0.39305(9) 0.0281(2) Uani 1 1 d . . . . .
O1B O 0.53458(12) 0.33761(13) 0.4796(3) 0.0400(7) Uani 1 1 d . . . . .
O2B O 0.59587(13) 0.40433(13) 0.3953(3) 0.0460(8) Uani 1 1 d . . . . .
O3B O 0.67047(15) 0.15723(16) 0.1724(3) 0.0655(10) Uani 1 1 d . . . . .
O4B O 0.44380(13) 0.39566(12) 0.4293(2) 0.0406(7) Uani 1 1 d . . . . .
O5B O 0.50384(11) 0.41807(12) 0.6238(2) 0.0348(6) Uani 1 1 d . . . . .
O6B O 0.45750(11) 0.48409(12) 0.2881(2) 0.0334(6) Uani 1 1 d . . . . .
O7B O 0.40473(11) 0.49952(12) 0.4788(2) 0.0348(6) Uani 1 1 d . . . . .
O8B O 0.56293(11) 0.50420(13) 0.2970(2) 0.0355(6) Uani 1 1 d . . . . .
C1B C 0.60447(16) 0.29625(19) 0.3541(4) 0.0356(9) Uani 1 1 d . . . . .
C2B C 0.6402(2) 0.3045(2) 0.2659(4) 0.0504(12) Uani 1 1 d . . . . .
H2B H 0.6508 0.3432 0.2466 0.060 Uiso 1 1 calc R . . . .
C3B C 0.6607(2) 0.2572(2) 0.2055(5) 0.0544(13) Uani 1 1 d . . . . .
H3B H 0.6838 0.2639 0.1436 0.065 Uiso 1 1 calc R . . . .
C4B C 0.64735(19) 0.2005(2) 0.2358(4) 0.0462(11) Uani 1 1 d . . . . .
C5B C 0.61221(18) 0.19022(19) 0.3224(4) 0.0418(10) Uani 1 1 d . . . . .
H5B H 0.6027 0.1512 0.3423 0.050 Uiso 1 1 calc R . . . .
C6B C 0.59065(16) 0.23838(19) 0.3809(4) 0.0375(10) Uani 1 1 d . . . . .
H6B H 0.5661 0.2315 0.4400 0.045 Uiso 1 1 calc R . . . .
C7B C 0.6619(2) 0.0985(2) 0.2048(5) 0.0587(14) Uani 1 1 d . . . . .
H7BA H 0.6821 0.0723 0.1552 0.088 Uiso 1 1 calc GR . . . .
H7BB H 0.6232 0.0893 0.1949 0.088 Uiso 1 1 calc GR . . . .
H7BC H 0.6745 0.0928 0.2870 0.088 Uiso 1 1 calc GR . . . .
C8B C 0.44314(17) 0.31180(18) 0.6087(4) 0.0359(9) Uani 1 1 d . . . . .
C9B C 0.4681(2) 0.2753(2) 0.6918(4) 0.0483(12) Uani 1 1 d . . . . .
H9B H 0.5063 0.2772 0.7059 0.058 Uiso 1 1 calc R . . . .
C10B C 0.4391(3) 0.2362(2) 0.7549(5) 0.0653(16) Uani 1 1 d . . . . .
H10B H 0.4575 0.2115 0.8111 0.078 Uiso 1 1 calc R . . . .
C11B C 0.3851(3) 0.2327(3) 0.7380(6) 0.085(2) Uani 1 1 d . . . . .
H11B H 0.3653 0.2057 0.7819 0.102 Uiso 1 1 calc R . . . .
C12B C 0.3590(3) 0.2684(4) 0.6568(8) 0.123(3) Uani 1 1 d . . . . .
H12B H 0.3208 0.2665 0.6445 0.147 Uiso 1 1 calc R . . . .
C13B C 0.3881(2) 0.3073(3) 0.5922(6) 0.086(2) Uani 1 1 d . . . . .
H13B H 0.3695 0.3315 0.5352 0.103 Uiso 1 1 calc R . . . .
C14B C 0.35294(16) 0.43876(18) 0.2870(4) 0.0346(9) Uani 1 1 d . . . . .
C15B C 0.3022(2) 0.4451(3) 0.3296(5) 0.0618(15) Uani 1 1 d . . . . .
H15B H 0.2993 0.4553 0.4095 0.074 Uiso 1 1 calc R . . . .
C016 C 0.53190(18) 0.6100(2) 0.0963(4) 0.0416(10) Uani 1 1 d . . . . .
H016 H 0.5623 0.6194 0.1478 0.050 Uiso 1 1 calc R . . . .
C16B C 0.2557(2) 0.4369(3) 0.2585(6) 0.088(2) Uani 1 1 d . . . . .
H16B H 0.2213 0.4428 0.2891 0.105 Uiso 1 1 calc R . . . .
C17B C 0.2587(2) 0.4205(3) 0.1453(6) 0.084(2) Uani 1 1 d . . . . .
H17B H 0.2265 0.4140 0.0974 0.101 Uiso 1 1 calc R . . . .
C18B C 0.3074(3) 0.4133(3) 0.1004(5) 0.0743(19) Uani 1 1 d . . . . .
H18B H 0.3094 0.4015 0.0212 0.089 Uiso 1 1 calc R . . . .
C19B C 0.3542(2) 0.4232(2) 0.1695(4) 0.0511(12) Uani 1 1 d . . . . .
H19B H 0.3882 0.4192 0.1360 0.061 Uiso 1 1 calc R . . . .
C20B C 0.49568(16) 0.56731(17) 0.1291(3) 0.0310(9) Uani 1 1 d . . . . .
C21B C 0.45205(18) 0.5538(2) 0.0517(4) 0.0402(10) Uani 1 1 d . . . . .
H21B H 0.4268 0.5247 0.0720 0.048 Uiso 1 1 calc R . . . .
C22B C 0.4450(2) 0.5828(2) -0.0563(4) 0.0499(12) Uani 1 1 d . . . . .
H22B H 0.4149 0.5734 -0.1089 0.060 Uiso 1 1 calc R . . . .
C23B C 0.4813(2) 0.6247(2) -0.0860(4) 0.0546(13) Uani 1 1 d . . . . .
H23B H 0.4766 0.6440 -0.1596 0.065 Uiso 1 1 calc R . . . .
C24B C 0.5247(2) 0.6392(2) -0.0101(4) 0.0543(13) Uani 1 1 d . . . . .
H24B H 0.5495 0.6688 -0.0304 0.065 Uiso 1 1 calc R . . . .
C25B C 0.67433(15) 0.49195(19) 0.3529(4) 0.0347(9) Uani 1 1 d . . . . .
C26B C 0.68390(19) 0.5453(2) 0.2992(5) 0.0548(13) Uani 1 1 d . . . . .
H26B H 0.6542 0.5702 0.2767 0.066 Uiso 1 1 calc R . . . .
C27B C 0.7359(2) 0.5628(3) 0.2779(5) 0.0724(18) Uani 1 1 d . . . . .
H27B H 0.7419 0.5995 0.2410 0.087 Uiso 1 1 calc R . . . .
C28B C 0.7786(2) 0.5270(3) 0.3105(5) 0.0700(17) Uani 1 1 d . . . . .
H28B H 0.8144 0.5389 0.2964 0.084 Uiso 1 1 calc R . . . .
C29B C 0.77016(19) 0.4741(3) 0.3632(5) 0.0630(15) Uani 1 1 d . . . . .
H29B H 0.8000 0.4494 0.3858 0.076 Uiso 1 1 calc R . . . .
C30B C 0.71823(18) 0.4568(2) 0.3835(4) 0.0481(12) Uani 1 1 d . . . . .
H30B H 0.7126 0.4199 0.4193 0.058 Uiso 1 1 calc R . . . .
B1B B 0.5772(2) 0.3490(2) 0.4141(4) 0.0375(11) Uani 1 1 d . . . . .


_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
Si1A O1A 1.598(3) . ?
Si1A O4A 1.613(3) . ?
Si1A O5A 1.613(3) . ?
Si1A C8A 1.851(4) . ?
Si2A O4A 1.610(3) . ?
Si2A O6A 1.620(3) . ?
Si2A O7A 1.613(3) . ?
Si2A C14A 1.841(4) . ?
Si3A O5A 1.615(3) 3_756 ?
Si3A O6A 1.599(3) . ?
Si3A O8A 1.612(3) . ?
Si3A C20A 1.843(5) . ?
Si4A O2A 1.610(3) . ?
Si4A O7A 1.619(3) 3_756 ?
Si4A O8A 1.623(3) . ?
Si4A C26A 1.842(4) . ?
O1A B1A 1.335(6) . ?
O2A B1A 1.358(6) . ?
O3A C4A 1.372(5) . ?
O3A C7A 1.440(7) . ?
O5A Si3A 1.615(3) 3_756 ?
O7A Si4A 1.619(3) 3_756 ?
C1A C2A 1.395(6) . ?
C1A C6A 1.418(6) . ?
C1A B1A 1.555(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.387(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.389(6) . ?
C4A C5A 1.388(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.374(6) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.390(6) . ?
C8A C13A 1.375(7) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.389(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.382(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.358(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.387(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.374(6) . ?
C14A C19A 1.405(6) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.384(7) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.369(8) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.371(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.376(7) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.391(7) . ?
C20A C25A 1.395(7) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.394(7) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.369(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.379(9) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.376(7) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.401(6) . ?
C26A C31A 1.389(6) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.366(7) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.382(7) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.375(7) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.388(6) . ?
C31A H31A 0.9500 . ?
Si1B O1B 1.614(3) . ?
Si1B O4B 1.617(3) . ?
Si1B O5B 1.611(3) . ?
Si1B C8B 1.842(4) . ?
Si2B O4B 1.617(3) . ?
Si2B O6B 1.611(3) . ?
Si2B O7B 1.608(3) . ?
Si2B C14B 1.839(4) . ?
Si3B O5B 1.614(3) 3_666 ?
Si3B O6B 1.609(3) . ?
Si3B O8B 1.617(3) . ?
Si3B C20B 1.847(4) . ?
Si4B O2B 1.603(3) . ?
Si4B O7B 1.616(3) 3_666 ?
Si4B O8B 1.616(3) . ?
Si4B C25B 1.852(4) . ?
O1B B1B 1.357(6) . ?
O2B B1B 1.363(6) . ?
O3B C4B 1.369(5) . ?
O3B C7B 1.407(6) . ?
O5B Si3B 1.614(3) 3_666 ?
O7B Si4B 1.616(3) 3_666 ?
C1B C2B 1.396(6) . ?
C1B C6B 1.399(6) . ?
C1B B1B 1.558(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.391(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.382(6) . ?
C4B C5B 1.379(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.406(6) . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.379(6) . ?
C8B C13B 1.366(7) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.376(7) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.340(8) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.365(9) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.384(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.383(6) . ?
C14B C19B 1.393(6) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.380(7) . ?
C016 H016 0.9500 . ?
C016 C20B 1.389(6) . ?
C016 C24B 1.388(6) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.354(9) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.349(9) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.378(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.387(6) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.402(6) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.369(7) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.377(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.388(6) . ?
C25B C30B 1.376(6) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.383(7) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.368(8) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.369(8) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.377(7) . ?
C30B H30B 0.9500 . ?

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
O1A Si1A O4A 107.8(2) . . ?
O1A Si1A O5A 109.98(19) . . ?
O1A Si1A C8A 109.32(18) . . ?
O4A Si1A O5A 109.15(16) . . ?
O4A Si1A C8A 111.88(19) . . ?
O5A Si1A C8A 108.70(18) . . ?
O4A Si2A O6A 109.07(17) . . ?
O4A Si2A O7A 110.70(17) . . ?
O4A Si2A C14A 107.91(18) . . ?
O6A Si2A C14A 110.33(18) . . ?
O7A Si2A O6A 106.65(16) . . ?
O7A Si2A C14A 112.16(18) . . ?
O5A Si3A C20A 107.70(17) 3_756 . ?
O6A Si3A O5A 108.70(17) . 3_756 ?
O6A Si3A O8A 109.50(16) . . ?
O6A Si3A C20A 110.71(19) . . ?
O8A Si3A O5A 108.94(16) . 3_756 ?
O8A Si3A C20A 111.23(19) . . ?
O2A Si4A O7A 111.01(17) . 3_756 ?
O2A Si4A O8A 108.15(17) . . ?
O2A Si4A C26A 108.03(17) . . ?
O7A Si4A O8A 110.67(16) 3_756 . ?
O7A Si4A C26A 109.62(18) 3_756 . ?
O8A Si4A C26A 109.30(18) . . ?
B1A O1A Si1A 170.7(3) . . ?
B1A O2A Si4A 152.4(3) . . ?
C4A O3A C7A 117.3(4) . . ?
Si2A O4A Si1A 150.6(2) . . ?
Si1A O5A Si3A 146.3(2) . 3_756 ?
Si3A O6A Si2A 157.5(2) . . ?
Si2A O7A Si4A 144.3(2) . 3_756 ?
Si3A O8A Si4A 150.8(2) . . ?
C2A C1A C6A 116.9(4) . . ?
C2A C1A B1A 120.9(4) . . ?
C6A C1A B1A 122.2(4) . . ?
C1A C2A H2A 118.7 . . ?
C3A C2A C1A 122.6(4) . . ?
C3A C2A H2A 118.7 . . ?
C2A C3A H3A 120.8 . . ?
C2A C3A C4A 118.4(4) . . ?
C4A C3A H3A 120.8 . . ?
O3A C4A C3A 123.1(5) . . ?
O3A C4A C5A 115.6(4) . . ?
C5A C4A C3A 121.2(4) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A C4A 119.5(4) . . ?
C6A C5A H5A 120.3 . . ?
C1A C6A H6A 119.2 . . ?
C5A C6A C1A 121.5(4) . . ?
C5A C6A H6A 119.2 . . ?
O3A C7A H7AA 109.5 . . ?
O3A C7A H7AB 109.5 . . ?
O3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C9A C8A Si1A 120.9(3) . . ?
C13A C8A Si1A 121.1(4) . . ?
C13A C8A C9A 117.9(4) . . ?
C8A C9A H9A 119.2 . . ?
C10A C9A C8A 121.6(5) . . ?
C10A C9A H9A 119.2 . . ?
C9A C10A H10A 120.7 . . ?
C11A C10A C9A 118.6(5) . . ?
C11A C10A H10A 120.7 . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A C10A 120.5(4) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A H12A 119.8 . . ?
C11A C12A C13A 120.4(5) . . ?
C13A C12A H12A 119.8 . . ?
C8A C13A C12A 121.0(5) . . ?
C8A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C15A C14A Si2A 121.0(4) . . ?
C15A C14A C19A 116.5(4) . . ?
C19A C14A Si2A 122.4(3) . . ?
C14A C15A H15A 118.9 . . ?
C14A C15A C16A 122.3(5) . . ?
C16A C15A H15A 118.9 . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A C15A 119.8(5) . . ?
C17A C16A H16A 120.1 . . ?
C16A C17A H17A 120.1 . . ?
C16A C17A C18A 119.9(5) . . ?
C18A C17A H17A 120.1 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.1(5) . . ?
C19A C18A H18A 120.0 . . ?
C14A C19A H19A 119.3 . . ?
C18A C19A C14A 121.5(5) . . ?
C18A C19A H19A 119.3 . . ?
C21A C20A Si3A 120.4(4) . . ?
C21A C20A C25A 118.3(5) . . ?
C25A C20A Si3A 121.0(4) . . ?
C20A C21A H21A 120.1 . . ?
C20A C21A C22A 119.9(6) . . ?
C22A C21A H21A 120.1 . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A C21A 120.6(6) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A C24A 120.2(6) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A C23A 119.6(6) . . ?
C25A C24A H24A 120.2 . . ?
C20A C25A H25A 119.3 . . ?
C24A C25A C20A 121.4(6) . . ?
C24A C25A H25A 119.3 . . ?
C27A C26A Si4A 120.5(3) . . ?
C31A C26A Si4A 122.3(4) . . ?
C31A C26A C27A 117.3(4) . . ?
C26A C27A H27A 119.1 . . ?
C28A C27A C26A 121.9(5) . . ?
C28A C27A H27A 119.1 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 119.9(5) . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.1 . . ?
C30A C29A C28A 119.7(5) . . ?
C30A C29A H29A 120.1 . . ?
C29A C30A H30A 119.9 . . ?
C29A C30A C31A 120.2(5) . . ?
C31A C30A H30A 119.9 . . ?
C26A C31A H31A 119.5 . . ?
C30A C31A C26A 121.0(5) . . ?
C30A C31A H31A 119.5 . . ?
O1A B1A O2A 121.5(4) . . ?
O1A B1A C1A 120.7(4) . . ?
O2A B1A C1A 117.7(4) . . ?
O1B Si1B O4B 109.46(17) . . ?
O1B Si1B C8B 110.34(18) . . ?
O4B Si1B C8B 108.09(18) . . ?
O5B Si1B O1B 107.99(16) . . ?
O5B Si1B O4B 110.12(15) . . ?
O5B Si1B C8B 110.83(17) . . ?
O4B Si2B C14B 111.79(17) . . ?
O6B Si2B O4B 108.22(17) . . ?
O6B Si2B C14B 107.46(17) . . ?
O7B Si2B O4B 109.20(15) . . ?
O7B Si2B O6B 109.90(15) . . ?
O7B Si2B C14B 110.24(18) . . ?
O5B Si3B O8B 108.44(15) 3_666 . ?
O5B Si3B C20B 110.40(16) 3_666 . ?
O6B Si3B O5B 107.59(15) . 3_666 ?
O6B Si3B O8B 110.15(16) . . ?
O6B Si3B C20B 109.71(17) . . ?
O8B Si3B C20B 110.49(17) . . ?
O2B Si4B O7B 108.94(17) . 3_666 ?
O2B Si4B O8B 110.27(16) . . ?
O2B Si4B C25B 110.73(18) . . ?
O7B Si4B O8B 109.51(15) 3_666 . ?
O7B Si4B C25B 109.64(17) 3_666 . ?
O8B Si4B C25B 107.73(17) . . ?
B1B O1B Si1B 143.0(3) . . ?
B1B O2B Si4B 165.0(3) . . ?
C4B O3B C7B 117.9(4) . . ?
Si2B O4B Si1B 146.4(2) . . ?
Si1B O5B Si3B 153.9(2) . 3_666 ?
Si3B O6B Si2B 145.35(18) . . ?
Si2B O7B Si4B 162.2(2) . 3_666 ?
Si4B O8B Si3B 144.57(19) . . ?
C2B C1B C6B 117.3(4) . . ?
C2B C1B B1B 121.9(4) . . ?
C6B C1B B1B 120.6(4) . . ?
C1B C2B H2B 119.2 . . ?
C3B C2B C1B 121.5(4) . . ?
C3B C2B H2B 119.2 . . ?
C2B C3B H3B 120.1 . . ?
C4B C3B C2B 119.8(4) . . ?
C4B C3B H3B 120.1 . . ?
O3B C4B C3B 115.0(4) . . ?
O3B C4B C5B 124.3(4) . . ?
C5B C4B C3B 120.7(4) . . ?
C4B C5B H5B 120.5 . . ?
C4B C5B C6B 119.0(4) . . ?
C6B C5B H5B 120.5 . . ?
C1B C6B C5B 121.6(4) . . ?
C1B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
O3B C7B H7BA 109.5 . . ?
O3B C7B H7BB 109.5 . . ?
O3B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C9B C8B Si1B 120.5(3) . . ?
C13B C8B Si1B 122.6(4) . . ?
C13B C8B C9B 116.7(5) . . ?
C8B C9B H9B 119.2 . . ?
C10B C9B C8B 121.6(5) . . ?
C10B C9B H9B 119.2 . . ?
C9B C10B H10B 119.6 . . ?
C11B C10B C9B 120.8(6) . . ?
C11B C10B H10B 119.6 . . ?
C10B C11B H11B 120.4 . . ?
C10B C11B C12B 119.1(6) . . ?
C12B C11B H11B 120.4 . . ?
C11B C12B H12B 119.9 . . ?
C11B C12B C13B 120.3(6) . . ?
C13B C12B H12B 119.9 . . ?
C8B C13B C12B 121.4(6) . . ?
C8B C13B H13B 119.3 . . ?
C12B C13B H13B 119.3 . . ?
C15B C14B Si2B 123.2(4) . . ?
C15B C14B C19B 116.3(4) . . ?
C19B C14B Si2B 120.4(3) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B C14B 121.4(5) . . ?
C16B C15B H15B 119.3 . . ?
C20B C016 H016 119.2 . . ?
C24B C016 H016 119.2 . . ?
C24B C016 C20B 121.5(4) . . ?
C15B C16B H16B 119.8 . . ?
C17B C16B C15B 120.4(6) . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B C16B 120.1(5) . . ?
C18B C17B H17B 119.9 . . ?
C17B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0(6) . . ?
C19B C18B H18B 120.0 . . ?
C14B C19B H19B 119.1 . . ?
C18B C19B C14B 121.7(5) . . ?
C18B C19B H19B 119.1 . . ?
C016 C20B Si3B 120.4(3) . . ?
C21B C20B Si3B 121.3(3) . . ?
C21B C20B C016 118.1(4) . . ?
C20B C21B H21B 119.7 . . ?
C20B C21B C22B 120.5(4) . . ?
C22B C21B H21B 119.7 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 119.9(5) . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 119.7 . . ?
C22B C23B C24B 120.6(5) . . ?
C24B C23B H23B 119.7 . . ?
C016 C24B H24B 120.3 . . ?
C23B C24B C016 119.3(5) . . ?
C23B C24B H24B 120.3 . . ?
C26B C25B Si4B 119.3(3) . . ?
C30B C25B Si4B 122.6(4) . . ?
C30B C25B C26B 117.8(4) . . ?
C25B C26B H26B 119.4 . . ?
C27B C26B C25B 121.1(5) . . ?
C27B C26B H26B 119.4 . . ?
C26B C27B H27B 120.3 . . ?
C28B C27B C26B 119.4(5) . . ?
C28B C27B H27B 120.3 . . ?
C27B C28B H28B 119.7 . . ?
C27B C28B C29B 120.5(5) . . ?
C29B C28B H28B 119.7 . . ?
C28B C29B H29B 120.2 . . ?
C28B C29B C30B 119.7(5) . . ?
C30B C29B H29B 120.2 . . ?
C25B C30B C29B 121.4(5) . . ?
C25B C30B H30B 119.3 . . ?
C29B C30B H30B 119.3 . . ?
O1B B1B O2B 123.2(4) . . ?
O1B B1B C1B 118.0(4) . . ?
O2B B1B C1B 118.8(4) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id 'REM 5 -3 -2018'
_olex2_submission_special_instructions 'No special instructions were received'
