# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_pg4-134
_database_code_depnum_ccdc_archive 'CCDC 1954454'
loop_
_audit_author_name
_audit_author_address
'Pradip Ghosh'
;University of Hamburg
Germany
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C16 H31 B2 N O4)'
_chemical_formula_sum            'C64 H124 B8 N4 O16'
_chemical_formula_weight         1292.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H124 B4 N4 O16 '
_chemical_oxdiff_usercomment     'SANDL/Jacobi, Cu, 100K'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.26640(10)
_cell_length_b                   11.85320(10)
_cell_length_c                   12.99940(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.0920(10)
_cell_angle_gamma                90
_cell_volume                     1889.72(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10962
_cell_measurement_temperature    100.4(8)
_cell_measurement_theta_max      75.8910
_cell_measurement_theta_min      4.8830
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.171
_diffrn_reflns_theta_min         4.911
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -124.00 -79.00   1.00    1.43    --  -43.07 -99.00 120.00   45
  2  ω   -124.00 -79.00   1.00    1.43    --  -43.07 -99.00-180.00   45
  3  ω    -29.00  71.00   1.00    1.43    --   43.07 -57.00  30.00  100
  4  ω     82.00 178.00   1.00    5.71    --  111.00  61.00  30.00   96
  5  ω     39.00 140.00   1.00    5.71    --  111.00 -61.00-120.00  101
  6  ω     38.00 118.00   1.00    5.71    --  111.00-125.00-150.00   80
  7  ω     38.00 118.00   1.00    5.71    --  111.00-125.00-180.00   80
  8  ω     83.00 178.00   1.00    5.71    --  111.00  30.00 -60.00   95
  9  ω     83.00 178.00   1.00    5.71    --  111.00  30.00  90.00   95
 10  ω   -119.00 -10.00   1.00    1.43    --  -43.07 -77.00   0.00  109
 11  ω   -115.00 -15.00   1.00    1.43    --  -43.07 -57.00-180.00  100
 12  ω     82.00 178.00   1.00    5.71    --  111.00  61.00-150.00   96
 13  ω     85.00 178.00   1.00    5.71    --  111.00  45.00 150.00   93
 14  ω     38.00 118.00   1.00    5.71    --  111.00-125.00  90.00   80
 15  ω     82.00 119.00   1.00    5.71    --  111.00  61.00-120.00   37
 16  ω     78.00 178.00   1.00    5.71    --  111.00  77.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1065226000
_diffrn_orient_matrix_UB_12      -0.0374723000
_diffrn_orient_matrix_UB_13      -0.0508376000
_diffrn_orient_matrix_UB_21      -0.0288738000
_diffrn_orient_matrix_UB_22      0.0723671000
_diffrn_orient_matrix_UB_23      -0.0952260000
_diffrn_orient_matrix_UB_31      0.0599530000
_diffrn_orient_matrix_UB_32      0.1010281000
_diffrn_orient_matrix_UB_33      0.0493787000
_diffrn_oxdiff_digest_frames     
;
01ebaff099efab73387223c08e4b2c533400028c602
;
_diffrn_oxdiff_digest_hkl        
;
0154d5366b654899f9967d9e094759a97dd468
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3606
_reflns_number_total             3893
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.026
_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)+(0.0436P)²+0.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_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
O1 O 0.32811(5) 0.46483(5) 0.69123(5) 0.01932(15) Uani 1 1 d . . . . .
O2 O 0.28290(5) 0.64455(5) 0.63930(5) 0.01889(15) Uani 1 1 d . . . . .
O3 O 0.53336(5) 0.46597(5) 0.82135(5) 0.01834(15) Uani 1 1 d . . . . .
O4 O 0.66094(5) 0.58703(6) 0.75512(5) 0.01918(15) Uani 1 1 d . . . . .
N1 N 0.47237(6) 0.61141(6) 0.69501(6) 0.01681(16) Uani 1 1 d . . . . .
C1 C 0.50518(7) 0.71949(8) 0.64764(7) 0.01871(19) Uani 1 1 d . . . . .
H1A H 0.556502 0.759145 0.694917 0.022 Uiso 1 1 calc R . . . .
H1B H 0.439942 0.767803 0.638049 0.022 Uiso 1 1 calc R . . . .
C2 C 0.55842(7) 0.70315(9) 0.54561(7) 0.0230(2) Uani 1 1 d . . . . .
H2 H 0.629301 0.661447 0.547201 0.028 Uiso 1 1 calc R . . . .
C3 C 0.48728(8) 0.68494(9) 0.45203(8) 0.0273(2) Uani 1 1 d . . . . .
H3A H 0.407324 0.685339 0.461063 0.033 Uiso 1 1 calc R . . . .
H3B H 0.513433 0.632124 0.398908 0.033 Uiso 1 1 calc R . . . .
C4 C 0.54722(9) 0.79452(10) 0.46580(8) 0.0325(2) Uani 1 1 d . . . . .
H4A H 0.504131 0.862208 0.483402 0.039 Uiso 1 1 calc R . . . .
H4B H 0.610265 0.808982 0.421233 0.039 Uiso 1 1 calc R . . . .
C5 C 0.20973(7) 0.46823(8) 0.68431(7) 0.01810(19) Uani 1 1 d . . . . .
C6 C 0.18774(7) 0.57493(8) 0.61652(7) 0.01925(19) Uani 1 1 d . . . . .
C7 C 0.16930(8) 0.35752(8) 0.63875(8) 0.0247(2) Uani 1 1 d . . . . .
H7A H 0.203970 0.344654 0.572469 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.090009 0.360897 0.628530 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.187854 0.295584 0.685857 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.17033(8) 0.48078(9) 0.79421(7) 0.0248(2) Uani 1 1 d . . . . .
H8A H 0.196921 0.417144 0.835763 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.090441 0.481795 0.793990 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.198302 0.551481 0.823551 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.08679(8) 0.64222(9) 0.64388(9) 0.0285(2) Uani 1 1 d . . . . .
H9A H 0.093095 0.667614 0.715493 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.021986 0.594512 0.635399 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.080226 0.707893 0.598389 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.18813(8) 0.55027(9) 0.50137(8) 0.0274(2) Uani 1 1 d . . . . .
H10A H 0.185978 0.621453 0.463050 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.124116 0.504742 0.482531 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.254546 0.508756 0.484559 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.63957(7) 0.42574(8) 0.85789(7) 0.01807(19) Uani 1 1 d . . . . .
C12 C 0.71389(7) 0.53134(8) 0.84239(7) 0.01841(19) Uani 1 1 d . . . . .
C13 C 0.62970(8) 0.38796(9) 0.96906(8) 0.0257(2) Uani 1 1 d . . . . .
H13A H 0.598371 0.449156 1.009681 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.702095 0.368793 0.997057 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.582259 0.321564 0.972121 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.67028(8) 0.32661(8) 0.78989(8) 0.0256(2) Uani 1 1 d . . . . .
H14A H 0.611545 0.270563 0.789894 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.737742 0.292165 0.816510 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.681311 0.353288 0.719500 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.83116(7) 0.50495(9) 0.81516(8) 0.0255(2) Uani 1 1 d . . . . .
H15A H 0.832258 0.463237 0.750096 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.864874 0.459088 0.869823 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.871933 0.575530 0.807998 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.71081(9) 0.61393(9) 0.93174(8) 0.0279(2) Uani 1 1 d . . . . .
H16A H 0.745788 0.684792 0.911889 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.749784 0.581642 0.991303 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.634867 0.628606 0.949643 0.042 Uiso 1 1 calc GR . . . .
B1 B 0.36362(8) 0.57332(9) 0.67603(7) 0.0166(2) Uani 1 1 d . . . . .
B2 B 0.55315(8) 0.55373(9) 0.75544(8) 0.01658(19) 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
O1 C5 1.4538(10) . ?
O1 B1 1.3733(12) . ?
O2 C6 1.4554(10) . ?
O2 B1 1.3795(12) . ?
O3 C11 1.4583(10) . ?
O3 B2 1.3722(12) . ?
O4 C12 1.4548(10) . ?
O4 B2 1.3800(11) . ?
N1 C1 1.4805(11) . ?
N1 B1 1.4253(12) . ?
N1 B2 1.4271(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5020(13) . ?
C2 H2 1.0000 . ?
C2 C3 1.4992(14) . ?
C2 C4 1.5043(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5016(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.5620(13) . ?
C5 C7 1.5191(13) . ?
C5 C8 1.5242(12) . ?
C6 C9 1.5208(13) . ?
C6 C10 1.5252(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5637(12) . ?
C11 C13 1.5200(13) . ?
C11 C14 1.5220(13) . ?
C12 C15 1.5204(12) . ?
C12 C16 1.5201(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C5 106.51(7) . . ?
B1 O2 C6 106.92(7) . . ?
B2 O3 C11 106.48(7) . . ?
B2 O4 C12 106.34(7) . . ?
B1 N1 C1 117.59(7) . . ?
B1 N1 B2 125.54(8) . . ?
B2 N1 C1 116.87(7) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.45(8) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C1 C2 H2 116.0 . . ?
C1 C2 C4 118.73(9) . . ?
C3 C2 C1 118.62(8) . . ?
C3 C2 H2 116.0 . . ?
C3 C2 C4 59.99(7) . . ?
C4 C2 H2 116.0 . . ?
C2 C3 H3A 117.8 . . ?
C2 C3 H3B 117.8 . . ?
C2 C3 C4 60.17(7) . . ?
H3A C3 H3B 114.9 . . ?
C4 C3 H3A 117.8 . . ?
C4 C3 H3B 117.8 . . ?
C2 C4 H4A 117.8 . . ?
C2 C4 H4B 117.8 . . ?
C3 C4 C2 59.83(7) . . ?
C3 C4 H4A 117.8 . . ?
C3 C4 H4B 117.8 . . ?
H4A C4 H4B 114.9 . . ?
O1 C5 C6 102.65(7) . . ?
O1 C5 C7 108.57(7) . . ?
O1 C5 C8 106.20(7) . . ?
C7 C5 C6 115.33(8) . . ?
C7 C5 C8 110.05(8) . . ?
C8 C5 C6 113.29(8) . . ?
O2 C6 C5 102.42(7) . . ?
O2 C6 C9 107.97(8) . . ?
O2 C6 C10 106.91(7) . . ?
C9 C6 C5 115.17(8) . . ?
C9 C6 C10 110.36(8) . . ?
C10 C6 C5 113.25(8) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 C12 102.46(7) . . ?
O3 C11 C13 108.61(7) . . ?
O3 C11 C14 107.02(7) . . ?
C13 C11 C12 114.56(8) . . ?
C13 C11 C14 110.47(8) . . ?
C14 C11 C12 113.06(8) . . ?
O4 C12 C11 102.18(7) . . ?
O4 C12 C15 108.79(7) . . ?
O4 C12 C16 106.64(7) . . ?
C15 C12 C11 114.95(8) . . ?
C16 C12 C11 113.20(8) . . ?
C16 C12 C15 110.35(8) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 B1 O2 113.29(8) . . ?
O1 B1 N1 124.75(8) . . ?
O2 B1 N1 121.95(8) . . ?
O3 B2 O4 113.56(8) . . ?
O3 B2 N1 125.28(8) . . ?
O4 B2 N1 121.10(8) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.852
####################################################################### 
# 
# 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_pg5-58-2
_database_code_depnum_ccdc_archive 'CCDC 1954456'
loop_
_audit_author_name
_audit_author_address
'Pradip Ghosh'
;University of Hamburg
Germany
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H56 Li2 N6 Si4'
_chemical_formula_sum            'C40 H56 Li2 N6 Si4'
_chemical_formula_weight         747.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H29LiN3Si2
_chemical_oxdiff_usercomment     'Ghosh/JvW, Cu, 100 K'
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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.92510(10)
_cell_length_b                   11.8777(2)
_cell_length_c                   19.6197(2)
_cell_angle_alpha                98.2060(10)
_cell_angle_beta                 97.2650(10)
_cell_angle_gamma                92.3650(10)
_cell_volume                     2266.71(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    57941
_cell_measurement_temperature    99.97(17)
_cell_measurement_theta_max      76.1580
_cell_measurement_theta_min      3.7400
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.472
_diffrn_reflns_theta_min         3.767
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -131.00  46.00   1.00    1.00    --  -42.35   0.00 -60.00  177
  2  ω     23.00  98.00   1.00    1.00    --   42.35-125.00-150.00   75
  3  ω     23.00  98.00   1.00    1.00    --   42.35-125.00 -60.00   75
  4  ω     23.00  98.00   1.00    1.00    --   42.35-125.00  30.00   75
  5  ω    -32.00  67.00   1.00    1.00    --   42.35 -38.00  30.00   99
  6  ω     36.00 113.00   1.00    5.00    --  112.00-111.00 150.00   77
  7  ω     59.00 178.00   1.00    5.00    --  112.00  15.00-150.00  119
  8  ω     80.00 178.00   1.00    5.00    --  112.00  75.00 -59.81   98
  9  ω     84.00 178.00   1.00    5.00    --  112.00  30.00 -90.00   94
 10  ω     40.00 141.00   1.00    5.00    --  112.00 -61.00 150.00  101
 11  ω     79.00 178.00   1.00    5.00    --  112.00  77.00-129.77   99
 12  ω     36.00 113.00   1.00    5.00    --  112.00-111.00  60.00   77
 13  ω     36.00 140.00   1.00    5.00    --  112.00 -30.00-120.00  104
 14  ω    100.00 178.00   1.00    5.00    --  112.00 111.00 -60.00   78
 15  ω     40.00 141.00   1.00    5.00    --  112.00 -61.00 -30.00  101
 16  ω     36.00 113.00   1.00    5.00    --  112.00-111.00 -30.00   77
 17  ω     36.00 113.00   1.00    5.00    --  112.00-111.00-180.00   77
 18  ω     36.00 113.00   1.00    5.00    --  112.00-111.00-120.00   77
 19  ω     57.00 150.00   1.00    5.00    --  112.00 178.00-150.00   93
 20  ω     36.00 140.00   1.00    5.00    --  112.00 -30.00 -30.00  104
 21  ω     29.00 110.00   1.00    5.00    --  112.00 -94.00-150.00   81
 22  ω     36.00 113.00   1.00    5.00    --  112.00-111.00  90.00   77
 23  ω     36.00 113.00   1.00    5.00    --  112.00-111.00   0.00   77
 24  ω     57.00 150.00   1.00    5.00    --  112.00 178.00  30.00   93
 25  ω     39.00 132.00   1.00    5.00    --  112.00-145.00 -29.02   93
 26  ω   -119.00 -10.00   1.00    1.00    --  -42.35 -77.00 150.00  109
 27  ω   -115.00 -14.00   1.00    1.00    --  -42.35 -57.00 -30.00  101
 28  ω   -115.00 -14.00   1.00    1.00    --  -42.35 -57.00-150.00  101
 29  ω   -119.00 -10.00   1.00    1.00    --  -42.35 -77.00 -60.00  109
 30  ω   -122.00  -1.00   1.00    1.00    --  -42.35 -19.00 -30.00  121
 31  ω   -119.00 -10.00   1.00    1.00    --  -42.35 -77.00  60.00  109
 32  ω   -119.00 -10.00   1.00    1.00    --  -42.35 -77.00-180.00  109
 33  ω     79.00 178.00   1.00    5.00    --  112.00  77.00 -30.00   99
 34  ω     83.00 178.00   1.00    5.00    --  112.00  61.00  90.00   95
 35  ω     79.00 178.00   1.00    5.00    --  112.00  77.00-180.00   99
 36  ω     83.00 178.00   1.00    5.00    --  112.00  61.00-180.00   95
 37  ω     83.00 178.00   1.00    5.00    --  112.00  61.00 -90.00   95
 38  ω     83.00 178.00   1.00    5.00    --  112.00  61.00  30.00   95
 39  ω     82.00 178.00   1.00    5.00    --  112.00  64.00  13.09   96
 40  ω     83.00 178.00   1.00    5.00    --  112.00  61.00 120.00   95
 41  ω     79.00 178.00   1.00    5.00    --  112.00  77.00 120.00   99
 42  ω     79.00 178.00   1.00    5.00    --  112.00  77.00  30.00   99
 43  ω     83.00 178.00   1.00    5.00    --  112.00  61.00 -60.00   95
 44  ω     83.00 178.00   1.00    5.00    --  112.00  60.00 102.36   95
 45  ω     83.00 178.00   1.00    5.00    --  112.00  61.00  60.00   95
 46  ω     83.00 178.00   1.00    5.00    --  112.00  61.00 -30.00   95
 47  ω     79.00 178.00   1.00    5.00    --  112.00  77.00-150.00   99
 48  ω     86.00 178.00   1.00    5.00    --  112.00  45.00  90.00   92
 49  ω     83.00 178.00   1.00    5.00    --  112.00  61.00-150.00   95
 50  ω     83.00 178.00   1.00    5.00    --  112.00  59.00 -77.07   95
 51  ω     79.00 178.00   1.00    5.00    --  112.00  77.00-120.00   99
 52  ω     79.00 178.00   1.00    5.00    --  112.00  77.00 150.00   99
 53  ω     84.00 178.00   1.00    5.00    --  112.00  30.00  30.00   94
 54  ω   -115.00 -14.00   1.00    1.00    --  -42.35 -57.00-180.00  101
 55  ω   -119.00 -10.00   1.00    1.00    --  -42.35 -77.00 -30.00  109
 56  ω   -119.00 -10.00   1.00    1.00    --  -42.35 -77.00-150.00  109
 57  ω   -117.00 -18.00   1.00    1.00    --  -42.35 -38.00 -60.00   99
 58  ω   -117.00 -18.00   1.00    1.00    --  -42.35 -38.00  30.00   99
 59  ω      1.00  83.00   1.00    1.00    --   42.35 -99.00 -30.00   82
 60  ω     18.00 117.00   1.00    1.00    --   42.35  38.00-180.00   99
 61  ω     82.00 178.00   1.00    5.00    --  112.00  66.00 -53.52   96
 62  ω     83.00 178.00   1.00    5.00    --  112.00  61.00-120.00   95
 63  ω     80.00 178.00   1.00    5.00    --  112.00  76.00 111.19   98
 64  ω     79.00 178.00   1.00    5.00    --  112.00  77.00  60.00   99
 65  ω     79.00 178.00   1.00    5.00    --  112.00  77.00  90.00   99
 66  ω     82.00 178.00   1.00    5.00    --  112.00  67.00  -4.22   96
 67  ω     79.00 178.00   1.00    5.00    --  112.00  77.00 -90.00   99
 68  ω     83.00 178.00   1.00    5.00    --  112.00  61.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1292644000
_diffrn_orient_matrix_UB_12      -0.0711512000
_diffrn_orient_matrix_UB_13      0.0073645000
_diffrn_orient_matrix_UB_21      -0.0778643000
_diffrn_orient_matrix_UB_22      0.0479882000
_diffrn_orient_matrix_UB_23      -0.0614670000
_diffrn_orient_matrix_UB_31      0.0424507000
_diffrn_orient_matrix_UB_32      -0.0993473000
_diffrn_orient_matrix_UB_33      -0.0507559000
_diffrn_oxdiff_digest_frames     
;
011bd88fe3a266b8c37063f67f64e8c12e000294725
;
_diffrn_oxdiff_digest_hkl        
;
018f74e65d5caf057c86c8d4c4559c0610c597
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8766
_reflns_number_total             9442
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+0.8724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,
 H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,
 H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c),
 C40(H40a,H40b,H40c)
;
_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 1.02632(3) 0.13979(3) 0.72138(2) 0.02288(8) Uani 1 1 d . . . . .
Si2 Si 0.71151(3) 0.31355(3) 0.92239(2) 0.02269(8) Uani 1 1 d . . . . .
Si3 Si 0.54830(3) 0.42214(3) 0.64382(2) 0.02230(8) Uani 1 1 d . . . . .
Si4 Si 1.06173(3) 0.58147(3) 0.77088(2) 0.02197(8) Uani 1 1 d . . . . .
N1 N 0.90311(10) 0.20370(8) 0.76367(5) 0.02194(19) Uani 1 1 d . . . . .
N2 N 0.77910(10) 0.29312(8) 0.84476(5) 0.02051(19) Uani 1 1 d . . . . .
N3 N 0.60712(13) 0.12790(10) 0.66593(7) 0.0418(3) Uani 1 1 d . . . . .
N4 N 0.70480(10) 0.41667(8) 0.69321(5) 0.02091(19) Uani 1 1 d . . . . .
N5 N 0.90691(10) 0.50758(8) 0.74918(5) 0.0223(2) Uani 1 1 d . . . . .
N6 N 0.67014(12) 0.58305(9) 0.83724(6) 0.0316(2) Uani 1 1 d . . . . .
C1 C 0.88326(11) 0.23044(9) 0.82871(6) 0.0192(2) Uani 1 1 d . . . . .
C2 C 0.81474(11) 0.48789(9) 0.69431(6) 0.0199(2) Uani 1 1 d . . . . .
C3 C 0.52101(15) 0.06612(12) 0.63601(8) 0.0350(3) Uani 1 1 d . . . . .
C4 C 0.63145(13) 0.67205(11) 0.83456(6) 0.0272(2) Uani 1 1 d . . . . .
C5 C 0.97994(11) 0.18905(10) 0.88450(6) 0.0208(2) Uani 1 1 d . . . . .
C6 C 1.06426(13) 0.26569(10) 0.93343(6) 0.0258(2) Uani 1 1 d . . . . .
H6 H 1.056560 0.345280 0.934080 0.031 Uiso 1 1 calc R . . . .
C7 C 1.15997(14) 0.22657(12) 0.98152(7) 0.0328(3) Uani 1 1 d . . . . .
H7 H 1.218570 0.279533 1.014039 0.039 Uiso 1 1 calc R . . . .
C8 C 1.16989(14) 0.11057(12) 0.98202(7) 0.0326(3) Uani 1 1 d . . . . .
H8 H 1.234866 0.083966 1.014931 0.039 Uiso 1 1 calc R . . . .
C9 C 1.08439(13) 0.03349(11) 0.93418(7) 0.0285(3) Uani 1 1 d . . . . .
H9 H 1.089782 -0.046029 0.934830 0.034 Uiso 1 1 calc R . . . .
C10 C 0.99099(12) 0.07257(10) 0.88539(6) 0.0240(2) Uani 1 1 d . . . . .
H10 H 0.933985 0.019358 0.852251 0.029 Uiso 1 1 calc R . . . .
C11 C 0.82801(11) 0.54490(10) 0.63130(6) 0.0215(2) Uani 1 1 d . . . . .
C12 C 0.83394(12) 0.47895(11) 0.56727(6) 0.0256(2) Uani 1 1 d . . . . .
H12 H 0.831072 0.398257 0.563699 0.031 Uiso 1 1 calc R . . . .
C13 C 0.84403(13) 0.53006(13) 0.50844(7) 0.0327(3) Uani 1 1 d . . . . .
H13 H 0.848623 0.484266 0.465042 0.039 Uiso 1 1 calc R . . . .
C14 C 0.84737(13) 0.64716(14) 0.51302(7) 0.0360(3) Uani 1 1 d . . . . .
H14 H 0.853678 0.682016 0.472774 0.043 Uiso 1 1 calc R . . . .
C15 C 0.84151(15) 0.71363(12) 0.57630(8) 0.0363(3) Uani 1 1 d . . . . .
H15 H 0.843324 0.794238 0.579354 0.044 Uiso 1 1 calc R . . . .
C16 C 0.83297(13) 0.66322(11) 0.63557(7) 0.0293(3) Uani 1 1 d . . . . .
H16 H 0.830520 0.709529 0.679030 0.035 Uiso 1 1 calc R . . . .
C17 C 0.40892(13) -0.00812(11) 0.59908(7) 0.0300(3) Uani 1 1 d . . . . .
C18 C 0.38535(15) -0.11501(12) 0.61795(7) 0.0358(3) Uani 1 1 d . . . . .
H18 H 0.444725 -0.140531 0.653716 0.043 Uiso 1 1 calc R . . . .
C19 C 0.27403(16) -0.18361(12) 0.58380(7) 0.0365(3) Uani 1 1 d . . . . .
H19 H 0.256881 -0.256842 0.596141 0.044 Uiso 1 1 calc R . . . .
C20 C 0.18777(14) -0.14628(12) 0.53191(7) 0.0346(3) Uani 1 1 d . . . . .
H20 H 0.110775 -0.193456 0.509326 0.042 Uiso 1 1 calc R . . . .
C21 C 0.21269(16) -0.04066(13) 0.51259(8) 0.0412(3) Uani 1 1 d . . . . .
H21 H 0.153785 -0.016061 0.476291 0.049 Uiso 1 1 calc R . . . .
C22 C 0.32375(15) 0.02941(12) 0.54622(8) 0.0382(3) Uani 1 1 d . . . . .
H22 H 0.341299 0.102125 0.533253 0.046 Uiso 1 1 calc R . . . .
C23 C 0.58629(13) 0.78432(11) 0.82975(7) 0.0272(2) Uani 1 1 d . . . . .
C24 C 0.45999(16) 0.81292(14) 0.84735(10) 0.0454(4) Uani 1 1 d . . . . .
H24 H 0.402356 0.758629 0.862712 0.054 Uiso 1 1 calc R . . . .
C25 C 0.41892(18) 0.92152(16) 0.84227(12) 0.0584(5) Uani 1 1 d . . . . .
H25 H 0.332456 0.942162 0.854144 0.070 Uiso 1 1 calc R . . . .
C26 C 0.50363(17) 1.00051(13) 0.81988(10) 0.0486(4) Uani 1 1 d . . . . .
H26 H 0.474779 1.075055 0.816639 0.058 Uiso 1 1 calc R . . . .
C27 C 0.62887(15) 0.97187(12) 0.80236(9) 0.0407(3) Uani 1 1 d . . . . .
H27 H 0.686273 1.026416 0.787078 0.049 Uiso 1 1 calc R . . . .
C28 C 0.67112(14) 0.86327(12) 0.80705(8) 0.0334(3) Uani 1 1 d . . . . .
H28 H 0.757421 0.842815 0.794845 0.040 Uiso 1 1 calc R . . . .
C29 C 1.20222(13) 0.14600(12) 0.76952(7) 0.0324(3) Uani 1 1 d . . . . .
H29A H 1.232944 0.225605 0.786791 0.049 Uiso 1 1 calc GR . . . .
H29B H 1.264017 0.112180 0.738197 0.049 Uiso 1 1 calc GR . . . .
H29C H 1.201864 0.103478 0.808788 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.97063(16) -0.01335(12) 0.68870(8) 0.0396(3) Uani 1 1 d . . . . .
H30A H 0.978368 -0.056901 0.727703 0.059 Uiso 1 1 calc GR . . . .
H30B H 1.028616 -0.044597 0.654613 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.875812 -0.018545 0.666719 0.059 Uiso 1 1 calc GR . . . .
C31 C 1.03450(14) 0.21388(12) 0.64382(7) 0.0325(3) Uani 1 1 d . . . . .
H31A H 0.943874 0.209804 0.616823 0.049 Uiso 1 1 calc GR . . . .
H31B H 1.098151 0.176740 0.614786 0.049 Uiso 1 1 calc GR . . . .
H31C H 1.065744 0.293873 0.659232 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.72122(15) 0.19111(13) 0.97328(7) 0.0358(3) Uani 1 1 d . . . . .
H32A H 0.688695 0.120339 0.942411 0.054 Uiso 1 1 calc GR . . . .
H32B H 0.664290 0.204012 1.010653 0.054 Uiso 1 1 calc GR . . . .
H32C H 0.815742 0.185056 0.993329 0.054 Uiso 1 1 calc GR . . . .
C33 C 0.79322(15) 0.44317(12) 0.98124(7) 0.0360(3) Uani 1 1 d . . . . .
H33A H 0.881501 0.425006 1.004188 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.734365 0.467605 1.016415 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.806520 0.504653 0.953900 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.52745(13) 0.34007(12) 0.90037(7) 0.0321(3) Uani 1 1 d . . . . .
H34A H 0.519694 0.406742 0.876224 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.485500 0.354086 0.943167 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.480886 0.273247 0.870196 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.41968(13) 0.36538(13) 0.69420(7) 0.0327(3) Uani 1 1 d . . . . .
H35A H 0.442802 0.289311 0.703909 0.049 Uiso 1 1 calc GR . . . .
H35B H 0.329213 0.360653 0.666997 0.049 Uiso 1 1 calc GR . . . .
H35C H 0.419652 0.416433 0.738099 0.049 Uiso 1 1 calc GR . . . .
C36 C 0.52966(13) 0.33398(12) 0.55539(7) 0.0319(3) Uani 1 1 d . . . . .
H36A H 0.577726 0.373871 0.524345 0.048 Uiso 1 1 calc GR . . . .
H36B H 0.432999 0.321842 0.536675 0.048 Uiso 1 1 calc GR . . . .
H36C H 0.568527 0.260202 0.559000 0.048 Uiso 1 1 calc GR . . . .
C37 C 0.50022(13) 0.56974(12) 0.63153(8) 0.0334(3) Uani 1 1 d . . . . .
H37A H 0.513400 0.619210 0.676594 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.404517 0.567323 0.611234 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.557626 0.599769 0.600324 0.050 Uiso 1 1 calc GR . . . .
C38 C 1.17395(13) 0.49262(12) 0.82157(7) 0.0317(3) Uani 1 1 d . . . . .
H38A H 1.186213 0.420801 0.792206 0.048 Uiso 1 1 calc GR . . . .
H38B H 1.132144 0.476522 0.862067 0.048 Uiso 1 1 calc GR . . . .
H38C H 1.262634 0.533738 0.837132 0.048 Uiso 1 1 calc GR . . . .
C39 C 1.04179(15) 0.71830(13) 0.82829(9) 0.0432(4) Uani 1 1 d . . . . .
H39A H 0.993068 0.770348 0.800822 0.065 Uiso 1 1 calc GR . . . .
H39B H 1.131804 0.753318 0.848430 0.065 Uiso 1 1 calc GR . . . .
H39C H 0.990082 0.702804 0.865649 0.065 Uiso 1 1 calc GR . . . .
C40 C 1.15220(14) 0.61483(15) 0.69747(8) 0.0410(3) Uani 1 1 d . . . . .
H40A H 1.156228 0.545027 0.664656 0.061 Uiso 1 1 calc GR . . . .
H40B H 1.244795 0.645995 0.715689 0.061 Uiso 1 1 calc GR . . . .
H40C H 1.102986 0.670957 0.673603 0.061 Uiso 1 1 calc GR . . . .
Li1 Li 0.7316(2) 0.26009(18) 0.72391(12) 0.0289(4) Uani 1 1 d . . . . .
Li2 Li 0.7713(2) 0.44280(17) 0.80283(10) 0.0245(4) 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 N1 1.7069(10) . ?
Si1 C29 1.8702(13) . ?
Si1 C30 1.8761(15) . ?
Si1 C31 1.8721(13) . ?
Si2 N2 1.7307(10) . ?
Si2 C32 1.8769(13) . ?
Si2 C33 1.8745(14) . ?
Si2 C34 1.8734(13) . ?
Si2 Li2 3.085(2) . ?
Si3 N4 1.7325(10) . ?
Si3 C35 1.8707(13) . ?
Si3 C36 1.8775(14) . ?
Si3 C37 1.8761(14) . ?
Si3 Li1 3.148(2) . ?
Si4 N5 1.7115(10) . ?
Si4 C38 1.8600(13) . ?
Si4 C39 1.8733(15) . ?
Si4 C40 1.8705(14) . ?
N1 C1 1.3119(15) . ?
N1 Li1 1.965(2) . ?
N2 C1 1.3420(15) . ?
N2 Li1 2.331(2) . ?
N2 Li2 2.063(2) . ?
N3 C3 1.1453(19) . ?
N3 Li1 2.064(2) . ?
N4 C2 1.3489(15) . ?
N4 Li1 2.052(2) . ?
N4 Li2 2.143(2) . ?
N5 C2 1.3084(15) . ?
N5 Li2 2.004(2) . ?
N6 C4 1.1455(17) . ?
N6 Li2 2.056(2) . ?
C1 C5 1.5124(14) . ?
C1 Li1 2.467(2) . ?
C2 C11 1.5089(15) . ?
C2 Li2 2.355(2) . ?
C3 C17 1.4398(18) . ?
C4 C23 1.4361(17) . ?
C5 C6 1.3911(16) . ?
C5 C10 1.3948(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3940(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3867(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3887(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3889(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3917(17) . ?
C11 C16 1.3944(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3910(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3921(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3912(19) . ?
C17 C22 1.3893(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3880(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 C28 1.3913(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.3845(19) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Li1 Li2 2.465(3) . ?

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
N1 Si1 C29 117.91(6) . . ?
N1 Si1 C30 109.47(6) . . ?
N1 Si1 C31 105.15(6) . . ?
C29 Si1 C30 108.49(7) . . ?
C29 Si1 C31 107.81(6) . . ?
C31 Si1 C30 107.53(7) . . ?
N2 Si2 C32 115.71(6) . . ?
N2 Si2 C33 111.52(6) . . ?
N2 Si2 C34 106.72(5) . . ?
N2 Si2 Li2 39.37(5) . . ?
C32 Si2 Li2 154.82(6) . . ?
C33 Si2 C32 107.56(7) . . ?
C33 Si2 Li2 85.40(6) . . ?
C34 Si2 C32 107.80(6) . . ?
C34 Si2 C33 107.16(7) . . ?
C34 Si2 Li2 87.90(6) . . ?
N4 Si3 C35 105.69(5) . . ?
N4 Si3 C36 114.36(6) . . ?
N4 Si3 C37 114.38(6) . . ?
N4 Si3 Li1 37.09(5) . . ?
C35 Si3 C36 108.41(6) . . ?
C35 Si3 C37 106.25(6) . . ?
C35 Si3 Li1 80.94(6) . . ?
C36 Si3 Li1 97.67(6) . . ?
C37 Si3 C36 107.32(6) . . ?
C37 Si3 Li1 149.70(6) . . ?
N5 Si4 C38 106.83(6) . . ?
N5 Si4 C39 109.27(6) . . ?
N5 Si4 C40 116.83(6) . . ?
C38 Si4 C39 108.29(7) . . ?
C38 Si4 C40 106.92(6) . . ?
C40 Si4 C39 108.41(8) . . ?
Si1 N1 Li1 128.61(9) . . ?
C1 N1 Si1 135.79(8) . . ?
C1 N1 Li1 95.59(10) . . ?
Si2 N2 Li1 145.86(8) . . ?
Si2 N2 Li2 108.48(8) . . ?
C1 N2 Si2 128.25(8) . . ?
C1 N2 Li1 79.41(8) . . ?
C1 N2 Li2 114.00(9) . . ?
Li2 N2 Li1 67.94(8) . . ?
C3 N3 Li1 168.63(15) . . ?
Si3 N4 Li1 112.30(8) . . ?
Si3 N4 Li2 133.27(8) . . ?
C2 N4 Si3 125.43(8) . . ?
C2 N4 Li1 119.11(10) . . ?
C2 N4 Li2 81.39(8) . . ?
Li1 N4 Li2 71.95(9) . . ?
Si4 N5 Li2 134.77(8) . . ?
C2 N5 Si4 136.10(8) . . ?
C2 N5 Li2 88.00(9) . . ?
C4 N6 Li2 154.07(12) . . ?
N1 C1 N2 120.23(10) . . ?
N1 C1 C5 118.52(10) . . ?
N1 C1 Li1 52.46(8) . . ?
N2 C1 C5 121.26(10) . . ?
N2 C1 Li1 68.26(8) . . ?
C5 C1 Li1 168.35(10) . . ?
N4 C2 C11 118.53(10) . . ?
N4 C2 Li2 64.11(8) . . ?
N5 C2 N4 120.47(10) . . ?
N5 C2 C11 121.00(10) . . ?
N5 C2 Li2 58.27(8) . . ?
C11 C2 Li2 165.49(10) . . ?
N3 C3 C17 177.68(17) . . ?
N6 C4 C23 178.11(14) . . ?
C6 C5 C1 120.88(10) . . ?
C6 C5 C10 118.81(10) . . ?
C10 C5 C1 120.22(10) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.49(11) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.19(12) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.69(11) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.04(12) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.75(11) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C2 119.89(11) . . ?
C12 C11 C16 118.86(11) . . ?
C16 C11 C2 121.25(11) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.64(12) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.10(13) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.85(12) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.42(13) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.13(13) . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C3 119.65(12) . . ?
C22 C17 C3 119.36(12) . . ?
C22 C17 C18 120.97(12) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.97(13) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.41(13) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.45(13) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.01(14) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.4 . . ?
C21 C22 C17 119.17(13) . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C4 120.23(12) . . ?
C24 C23 C28 120.78(13) . . ?
C28 C23 C4 118.99(12) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.09(15) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.19(16) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.60(14) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.80(14) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.53(13) . . ?
C27 C28 H28 120.2 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 Li1 Si3 155.80(10) . . ?
N1 Li1 N2 64.10(7) . . ?
N1 Li1 N3 110.64(11) . . ?
N1 Li1 N4 126.78(11) . . ?
N1 Li1 C1 31.96(5) . . ?
N1 Li1 Li2 92.16(10) . . ?
N2 Li1 Si3 120.82(9) . . ?
N2 Li1 C1 32.33(5) . . ?
N2 Li1 Li2 50.86(7) . . ?
N3 Li1 Si3 86.06(7) . . ?
N3 Li1 N2 125.76(11) . . ?
N3 Li1 C1 121.04(10) . . ?
N3 Li1 Li2 152.69(13) . . ?
N4 Li1 Si3 30.60(4) . . ?
N4 Li1 N2 106.21(10) . . ?
N4 Li1 N3 115.06(11) . . ?
N4 Li1 C1 123.65(10) . . ?
N4 Li1 Li2 55.72(7) . . ?
C1 Li1 Si3 149.11(9) . . ?
Li2 Li1 Si3 77.69(7) . . ?
Li2 Li1 C1 71.53(8) . . ?
N2 Li2 Si2 32.15(4) . . ?
N2 Li2 N4 113.12(10) . . ?
N2 Li2 C2 132.26(11) . . ?
N2 Li2 Li1 61.20(8) . . ?
N4 Li2 Si2 133.62(9) . . ?
N4 Li2 C2 34.50(5) . . ?
N4 Li2 Li1 52.33(7) . . ?
N5 Li2 Si2 149.22(10) . . ?
N5 Li2 N2 127.55(11) . . ?
N5 Li2 N4 67.51(7) . . ?
N5 Li2 N6 102.81(10) . . ?
N5 Li2 C2 33.73(5) . . ?
N5 Li2 Li1 94.43(10) . . ?
N6 Li2 Si2 94.18(8) . . ?
N6 Li2 N2 125.95(11) . . ?
N6 Li2 N4 102.45(9) . . ?
N6 Li2 C2 99.97(9) . . ?
N6 Li2 Li1 140.55(12) . . ?
C2 Li2 Si2 163.52(9) . . ?
C2 Li2 Li1 75.55(8) . . ?
Li1 Li2 Si2 88.17(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_pg3-154
_database_code_depnum_ccdc_archive 'CCDC 1954455'
loop_
_audit_author_name
_audit_author_address
'Pradip Ghosh'
;University of Hamburg
Germany
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H30 B2 F N O4'
_chemical_formula_sum            'C19 H30 B2 F N O4'
_chemical_formula_weight         377.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H40 B F N O'
_chemical_oxdiff_usercomment     'clorless block'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.01437(11)
_cell_length_b                   11.94446(13)
_cell_length_c                   17.7398(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.7737(10)
_cell_angle_gamma                90
_cell_volume                     2114.60(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16568
_cell_measurement_temperature    100.2(5)
_cell_measurement_theta_max      76.1830
_cell_measurement_theta_min      4.3360
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 -4 0.1274
-2 7 5 0.1462
2 -7 -4 0.1082
6 1 5 0.1109
0 -1 11 0.0541
0 1 -11 0.0672
-5 -5 1 0.1571
1 -1 -11 0.0718
-1 -7 -4 0.1262
5 -5 2 0.1004
-1 1 -11 0.0592
5 6 -2 0.1263
0 8 -3 0.1382
-1 -8 0 0.1331

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9493 0.0440 -4.0869 0.5157 0.1593 -0.8560
-1.9654 7.0576 4.7180 0.8774 0.3089 0.4499
1.9551 -7.0416 -3.7204 -0.8869 -0.2382 -0.4005
5.9508 0.9637 5.0505 -0.4158 -0.1160 0.9658
-0.1254 -0.8155 11.0077 -0.2141 0.8058 0.4834
0.1254 0.8155 -11.0077 0.2141 -0.8058 -0.4834
-5.0617 -4.8522 1.0872 -0.1586 0.5767 -0.8007
1.1001 -1.1858 -10.9236 -0.0843 -0.8246 -0.4944
-1.0402 -6.9876 -3.7686 -0.6482 -0.0170 -0.7296
4.9122 -5.0162 2.2455 -0.9640 -0.0897 0.3459
-0.8730 0.8335 -11.0238 0.2937 -0.7321 -0.5932
5.0839 5.8278 -2.1188 0.2775 -0.6749 0.8116
0.1259 7.8851 -3.2647 0.9038 -0.4320 0.3342
-1.0933 -7.9152 0.2558 -0.7956 0.2935 -0.5922

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.397
_diffrn_reflns_theta_min         4.467
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    2.00    --  -42.35  38.00 -30.00   99
  2  ω   -122.00  -1.00   1.00    2.00    --  -42.35 -19.00 120.00  121
  3  ω   -117.00 -18.00   1.00    2.00    --  -42.35 -38.00  30.00   99
  4  ω     23.00  98.00   1.00    2.00    --   42.35-125.00-150.00   75
  5  ω     59.00 178.00   1.00    5.00    --  112.00  15.00   0.00  119
  6  ω     79.00 178.00   1.00    5.00    --  112.00  77.00 -60.00   99
  7  ω     79.00 178.00   1.00    5.00    --  112.00  77.00 -30.00   99
  8  ω     86.00 178.00   1.00    5.00    --  112.00  45.00-120.00   92
  9  ω     40.00 141.00   1.00    5.00    --  112.00 -61.00 120.00  101
 10  ω     30.00 165.00   1.00    5.00    --  112.00 -15.00  60.00  135
 11  ω     29.00 110.00   1.00    5.00    --  112.00 -94.00 150.00   81
 12  ω     36.00 113.00   1.00    5.00    --  112.00-111.00 120.00   77
 13  ω     40.00 141.00   1.00    5.00    --  112.00 -61.00  60.00  101
 14  ω   -119.00 -10.00   1.00    2.00    --  -42.35 -77.00 -60.00  109
 15  ω   -119.00 -10.00   1.00    2.00    --  -42.35 -77.00   0.00  109
 16  ω     10.00 119.00   1.00    2.00    --   42.35  77.00-150.00  109
 17  ω      1.00  83.00   1.00    2.00    --   42.35 -99.00  30.00   82
 18  ω     79.00 174.00   1.00    5.00    --  112.00  77.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0775284000
_diffrn_orient_matrix_UB_12      0.1108380000
_diffrn_orient_matrix_UB_13      -0.0121245000
_diffrn_orient_matrix_UB_21      -0.0754105000
_diffrn_orient_matrix_UB_22      -0.0243821000
_diffrn_orient_matrix_UB_23      0.0705384000
_diffrn_orient_matrix_UB_31      0.1101893000
_diffrn_orient_matrix_UB_32      0.0612069000
_diffrn_orient_matrix_UB_33      0.0497085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4172
_reflns_number_total             4383
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.035
_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)+(0.0408P)²+0.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
;
_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
F1 F 0.19870(6) 0.18479(6) 0.30990(4) 0.03653(17) Uani 1 1 d . . . . .
O1 O 0.57215(6) 0.42406(5) 0.27702(4) 0.01998(15) Uani 1 1 d . . . . .
O2 O 0.76768(6) 0.42405(5) 0.35512(4) 0.02060(15) Uani 1 1 d . . . . .
O3 O 0.59284(6) 0.14891(5) 0.48060(4) 0.02237(15) Uani 1 1 d . . . . .
O4 O 0.78615(6) 0.24994(5) 0.47100(4) 0.02132(15) Uani 1 1 d . . . . .
N1 N 0.59631(7) 0.27827(6) 0.37387(4) 0.01881(16) Uani 1 1 d . . . . .
C1 C 0.46077(9) 0.23996(7) 0.34733(5) 0.01954(18) Uani 1 1 d . . . . .
H1A H 0.455118 0.158300 0.356082 0.023 Uiso 1 1 calc R . . . .
H1B H 0.446799 0.252733 0.292093 0.023 Uiso 1 1 calc R . . . .
C2 C 0.34877(9) 0.29693(7) 0.38505(5) 0.01826(18) Uani 1 1 d . . . . .
C3 C 0.21769(10) 0.26557(8) 0.36416(6) 0.0237(2) Uani 1 1 d . . . . .
C4 C 0.10755(10) 0.30953(9) 0.39505(6) 0.0294(2) Uani 1 1 d . . . . .
H4 H 0.019616 0.284746 0.378986 0.035 Uiso 1 1 calc R . . . .
C5 C 0.12879(10) 0.39094(9) 0.45024(6) 0.0290(2) Uani 1 1 d . . . . .
H5 H 0.054778 0.422717 0.472767 0.035 Uiso 1 1 calc R . . . .
C6 C 0.25760(11) 0.42616(8) 0.47266(6) 0.0274(2) Uani 1 1 d . . . . .
H6 H 0.271741 0.482608 0.510199 0.033 Uiso 1 1 calc R . . . .
C7 C 0.36662(10) 0.37910(8) 0.44037(5) 0.02253(19) Uani 1 1 d . . . . .
H7 H 0.454653 0.403624 0.456454 0.027 Uiso 1 1 calc R . . . .
C8 C 0.63613(9) 0.53216(7) 0.26658(5) 0.01912(19) Uani 1 1 d . . . . .
C9 C 0.78380(9) 0.50741(8) 0.29618(5) 0.02090(19) Uani 1 1 d . . . . .
C10 C 0.56736(10) 0.61603(8) 0.31493(6) 0.0264(2) Uani 1 1 d . . . . .
H10A H 0.470623 0.615037 0.300903 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.602562 0.691187 0.306638 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.584565 0.595927 0.368416 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.61613(10) 0.56429(9) 0.18384(5) 0.0261(2) Uani 1 1 d . . . . .
H11A H 0.648636 0.503776 0.152858 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.666210 0.633006 0.175344 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.520603 0.576904 0.169778 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.85987(11) 0.60695(9) 0.33105(6) 0.0302(2) Uani 1 1 d . . . . .
H12A H 0.814148 0.634919 0.374017 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.863453 0.666318 0.293136 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.951171 0.583967 0.348526 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.86358(10) 0.45228(9) 0.23683(6) 0.0310(2) Uani 1 1 d . . . . .
H13A H 0.881144 0.507247 0.197848 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.812109 0.389642 0.213568 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.948818 0.424489 0.260893 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.79779(9) 0.20077(8) 0.54672(5) 0.02132(19) Uani 1 1 d . . . . .
C15 C 0.68866(9) 0.10647(8) 0.54047(5) 0.02099(19) Uani 1 1 d . . . . .
C16 C 0.76632(11) 0.29400(9) 0.60106(6) 0.0290(2) Uani 1 1 d . . . . .
H16A H 0.828151 0.356610 0.595907 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.776557 0.265742 0.653084 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.674018 0.319646 0.589162 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.94031(10) 0.16009(9) 0.56397(6) 0.0303(2) Uani 1 1 d . . . . .
H17A H 0.962394 0.106097 0.525311 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.948853 0.123994 0.613753 0.045 Uiso 1 1 calc GR . . . .
H17C H 1.001909 0.223846 0.564023 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.73911(11) -0.00588(8) 0.51406(6) 0.0271(2) Uani 1 1 d . . . . .
H18A H 0.663074 -0.056744 0.503454 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.801499 -0.038084 0.553732 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.785236 0.004818 0.467997 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.61458(11) 0.08997(9) 0.61097(6) 0.0296(2) Uani 1 1 d . . . . .
H19A H 0.571827 0.160446 0.623849 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.678147 0.066820 0.653068 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.545985 0.032010 0.601460 0.044 Uiso 1 1 calc GR . . . .
B1 B 0.64632(10) 0.37344(8) 0.33621(6) 0.0180(2) Uani 1 1 d . . . . .
B2 B 0.65903(10) 0.22675(8) 0.44059(6) 0.0188(2) 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
F1 C3 1.3648(11) . ?
O1 C8 1.4601(10) . ?
O1 B1 1.3748(12) . ?
O2 C9 1.4626(10) . ?
O2 B1 1.3737(12) . ?
O3 C15 1.4615(11) . ?
O3 B2 1.3732(12) . ?
O4 C14 1.4618(11) . ?
O4 B2 1.3689(12) . ?
N1 C1 1.4722(11) . ?
N1 B1 1.4300(12) . ?
N1 B2 1.4319(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5145(12) . ?
C2 C3 1.3856(13) . ?
C2 C7 1.3890(13) . ?
C3 C4 1.3761(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.3837(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.3833(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.3928(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.5558(12) . ?
C8 C10 1.5206(13) . ?
C8 C11 1.5141(12) . ?
C9 C12 1.5159(13) . ?
C9 C13 1.5233(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5668(13) . ?
C14 C16 1.5230(14) . ?
C14 C17 1.5147(13) . ?
C15 C18 1.5215(13) . ?
C15 C19 1.5191(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C8 105.72(7) . . ?
B1 O2 C9 105.85(7) . . ?
B2 O3 C15 107.12(7) . . ?
B2 O4 C14 106.33(7) . . ?
B1 N1 C1 116.56(7) . . ?
B1 N1 B2 125.53(8) . . ?
B2 N1 C1 117.40(7) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N1 C1 C2 114.58(7) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C3 C2 C1 118.70(8) . . ?
C3 C2 C7 116.32(8) . . ?
C7 C2 C1 124.97(8) . . ?
F1 C3 C2 116.94(8) . . ?
F1 C3 C4 118.77(9) . . ?
C4 C3 C2 124.28(9) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.96(9) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.13(9) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.21(9) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 121.10(9) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O1 C8 C9 101.77(7) . . ?
O1 C8 C10 106.67(7) . . ?
O1 C8 C11 108.86(7) . . ?
C10 C8 C9 113.40(8) . . ?
C11 C8 C9 114.88(8) . . ?
C11 C8 C10 110.50(8) . . ?
O2 C9 C8 102.25(7) . . ?
O2 C9 C12 108.90(7) . . ?
O2 C9 C13 107.17(7) . . ?
C12 C9 C8 114.83(8) . . ?
C12 C9 C13 110.27(8) . . ?
C13 C9 C8 112.79(8) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C15 102.83(7) . . ?
O4 C14 C16 106.44(7) . . ?
O4 C14 C17 108.44(8) . . ?
C16 C14 C15 112.99(8) . . ?
C17 C14 C15 115.07(8) . . ?
C17 C14 C16 110.35(8) . . ?
O3 C15 C14 102.36(7) . . ?
O3 C15 C18 107.27(8) . . ?
O3 C15 C19 107.89(8) . . ?
C18 C15 C14 114.10(8) . . ?
C19 C15 C14 114.87(8) . . ?
C19 C15 C18 109.66(8) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 B1 N1 121.23(8) . . ?
O2 B1 O1 113.81(8) . . ?
O2 B1 N1 124.95(8) . . ?
O3 B2 N1 121.38(8) . . ?
O4 B2 O3 113.98(8) . . ?
O4 B2 N1 124.63(8) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.798
