# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1847132'
_audit_update_record             
;
2018-09-06 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_4                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: Crystals diffracted extreme weakly. Multiple attempts were made to 
grow better diffracting crystals, however, all yielded serious problems due to 
weak diffraction. The high weighted R factor results from the weak diffraction, 
and the inclusion of reflections that are essentially unobserved.
;
_vrf_PLAT340_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01101 Ang.
RESPONSE: This alert probably caused by the weak diffraction data, and/or 
twining.
;
_vrf_PLAT910_4                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note
RESPONSE:  These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
_audit_creation_date             2018-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H55 B Li N O2'
_chemical_formula_sum            'C38 H55 B Li N O2'
_chemical_formula_weight         575.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         C55H57N2BLiO2
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   27.854(2)
_cell_length_b                   18.5533(9)
_cell_length_c                   21.3203(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.399(7)
_cell_angle_gamma                90
_cell_volume                     10513.7(12)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    119.97(10)
_cell_measurement_theta_max      24.3660
_cell_measurement_theta_min      3.0250
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
32 -3 -24 0.1588
-3 -17 -21 0.1431
-24 20 8 0.1490
-17 20 -9 0.1409
1 10 -27 0.1333
13 0 -30 0.1175
24 -15 -21 0.1571
14 -19 13 0.1279
-8 -5 29 0.1980
-2 -25 10 0.1533
3 -26 3 0.1492
14 16 -23 0.1587
-3 26 -3 0.1924
-16 21 17 0.1704
-8 -23 -10 0.1324
-19 -23 1 0.1614
-31 -9 22 0.2240
30 13 -18 0.1858
13 24 5 0.1989
-9 18 22 0.1747
6 16 21 0.1567
38 7 -10 0.1739
-34 -12 2 0.1622
-36 -1 19 0.2218
-39 -2 4 0.1477
-19 -10 -18 0.1385
39 0 -10 0.1419
13 11 21 0.1386
-38 6 4 0.1346
-27 0 -14 0.1296
36 -4 1 0.1161
-24 14 -10 0.0962
21 -13 15 0.1081
31 -4 10 0.1009

_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.22
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
31.5759 -2.6624 -24.0031 -0.3896 -0.0706 -0.9183
-2.7751 -17.1054 -21.0372 0.6318 0.1141 -0.7667
-24.2516 20.0090 7.9858 0.1301 -0.7043 0.6787
-17.2498 20.0006 -9.0160 0.1865 -0.9575 0.1763
0.8772 9.9893 -27.0103 0.1623 -0.8117 -0.5787
13.0026 -0.0144 -30.0031 0.0841 -0.4408 -0.8917
24.1903 -15.0144 -20.9909 -0.0437 0.3031 -0.9509
14.2371 -18.9986 13.0157 -0.1844 0.9729 -0.0334
-7.9394 -4.9878 29.0068 -0.1060 0.6262 0.7563
-1.6707 -25.0206 10.0190 0.3344 0.9555 -0.0688
3.3417 -26.0234 3.0191 0.3241 0.9026 -0.3064
13.7868 16.0097 -23.0137 -0.2985 -0.8037 -0.4932
-3.3417 26.0234 -3.0191 -0.3241 -0.9026 0.3064
-16.2740 21.0241 16.9864 -0.1939 -0.4920 0.8657
-7.6852 -23.0398 -9.9850 0.7047 0.4613 -0.5192
-18.6817 -23.0396 1.0159 0.8217 0.5645 -0.1428
-30.8672 -9.0166 22.0080 0.5976 0.4053 0.6991
29.8133 13.0235 -18.0104 -0.6930 -0.4655 -0.5304
12.6703 24.0408 4.9839 -0.7746 -0.5397 0.3620
-9.2411 18.0306 21.9894 -0.3751 -0.2382 0.9000
5.7752 16.0397 20.9913 -0.6842 -0.0534 0.7269
37.8841 7.0301 -10.0048 -0.8870 -0.0517 -0.4669
-33.8175 -12.0389 2.0076 0.9803 0.0965 0.1554
-35.9687 -1.0144 19.0017 0.6216 0.0504 0.7711
-38.9474 -2.0304 4.0005 0.9056 -0.2275 0.3866
-18.8468 -10.0412 -17.9957 0.8529 -0.2009 -0.4615
38.9763 0.0232 -9.9998 -0.7937 0.1780 -0.5722
12.8366 11.0399 20.9951 -0.7666 0.1695 0.6019
-38.0543 5.9791 3.9948 0.7482 -0.4699 0.4899
-26.9754 -0.0335 -14.0026 0.8231 -0.5156 -0.1539
36.0272 -3.9744 1.0043 -0.7996 0.4820 -0.3148
-24.1649 13.9876 -10.0121 0.4658 -0.8530 0.1221
21.1518 -12.9847 15.0118 -0.4767 0.8872 0.0470
31.0272 -3.9710 10.0052 -0.7988 0.6039 -0.0386

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.1870
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21559
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.544
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_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     68.00 100.00   1.00  171.20    --   13.40  82.00 150.00   32
  2  ω     55.00  98.00   1.00  171.20    --   13.40  77.00  90.00   43
  3  ω    -42.00  53.00   1.00  171.20    --   13.40 -82.00-150.00   95
  4  ω     55.00  91.00   1.00  171.20    --   13.40  77.00 -30.00   36
  5  ω    -44.00 -17.00   1.00  171.20    --  -13.80 -82.00 120.00   27
  6  ω    -63.00  17.00   1.00  171.20    --  -13.80 -82.00  60.00   80
  7  ω    -54.00   8.00   1.00  171.20    --  -13.80 -82.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0237080000
_diffrn_orient_matrix_UB_12      -0.0170153000
_diffrn_orient_matrix_UB_13      -0.0130709000
_diffrn_orient_matrix_UB_21      0.0094029000
_diffrn_orient_matrix_UB_22      -0.0312970000
_diffrn_orient_matrix_UB_23      0.0187815000
_diffrn_orient_matrix_UB_31      -0.0079485000
_diffrn_orient_matrix_UB_32      0.0138009000
_diffrn_orient_matrix_UB_33      0.0262703000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10298
_reflns_number_total             21559
_reflns_odcompleteness_completeness 98.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.405
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         21559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2397
_refine_ls_R_factor_gt           0.1441
_refine_ls_restrained_S_all      1.039
_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)+(0.1470P)²+45.4214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3650
_refine_ls_wR_factor_ref         0.4063
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.860(3)
 0.140(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C25C(H25C), C27A(H27G), C25B(H25B), C28C(H28C), C28A(H28A), C28B(H28B)
3.b Secondary CH2 refined with riding coordinates:
 C34C(H34A,H34B), C31A(H31E,H31F), C34B(H34C,H34D), C31B(H31C,H31D), C31C(H31A,
 H31B), C34A(H34E,H34F), C35B(H35C,H35D), C32A(H32E,H32F), C38C(H38A,H38B),
 C38B(H38C,H38D), C35C(H35A,H35B), C37C(H37A,H37B), C33B(H33C,H33D), C33A(H33E,
 H33F), C33C(H33A,H33B), C38A(H38E,H38F), C32C(H32A,H32B), C32B(H32C,H32D),
 C36B(H36C,H36D), C35A(H35E,H35F), C36C(H36A,H36B), C37B(H37C,H37D), C36A(H36E,
 H36F), C37A(H37E,H37F)
3.c Aromatic/amide H refined with riding coordinates:
 C12B(H12B), C14B(H14B), C3C(H3C), C3B(H3B), C22C(H22C), C3A(H3A), C14A(H14A),
 C5B(H5B), C23B(H23B), C21B(H21B), C22B(H22B), C12C(H12C), C21C(H21C),
 C21A(H21A), C5C(H5C), C12A(H12A), C14C(H14C), C5A(H5A), C23C(H23C), C22A(H22A),
  C23A(H23A)
3.d Idealised Me refined as rotating group:
 C7C(H7CA,H7CB,H7CC), C16B(H16D,H16E,H16F), C18A(H18G,H18H,H18I), C7A(H7AA,
 H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C26B(H26D,H26E,H26F), C9C(H9CA,H9CB,H9CC),
 C26A(H26G,H26H,H26I), C18C(H18A,H18B,H18C), C26C(H26A,H26B,H26C), C25A(H25A,
 H25D,H25E), C18B(H18D,H18E,H18F), C9B(H9BA,H9BB,H9BC), C27C(H27A,H27B,H27C),
 C29C(H29A,H29B,H29C), C27B(H27D,H27E,H27F), C16C(H16A,H16B,H16C), C9A(H9AA,
 H9AB,H9AC), C30A(H30G,H30H,H30I), C29B(H29D,H29E,H29F), C8A(H8AA,H8AB,H8AC),
 C8C(H8CA,H8CB,H8CC), C30C(H30A,H30B,H30C), C17B(H17D,H17E,H17F), C8B(H8BA,H8BB,
 H8BC), C29A(H29G,H29H,H29I), C17A(H17G,H17H,H17I), C16A(H16G,H16H,H16I),
 C30B(H30D,H30E,H30F), C17C(H17A,H17B,H17C)
;
_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
O1C O 0.95160(19) 0.6543(3) 0.1931(2) 0.0382(12) Uani 1 1 d . . . . .
O2C O 0.85237(18) 0.7395(2) 0.1351(2) 0.0355(11) Uani 1 1 d . . . . .
O1B O 0.61774(18) 0.7348(3) 0.2192(2) 0.0390(12) Uani 1 1 d . . . . .
O2B O 0.51987(19) 0.6440(3) 0.2018(2) 0.0395(12) Uani 1 1 d . . . . .
O1A O 0.1935(2) 0.8229(3) 0.4165(2) 0.0413(12) Uani 1 1 d . . . . .
O2A O 0.2850(2) 0.7222(3) 0.4792(2) 0.0431(13) Uani 1 1 d . . . . .
N1C N 0.9072(2) 0.7179(3) 0.3092(2) 0.0264(12) Uani 1 1 d . . . . .
N1B N 0.5674(2) 0.7164(3) 0.3541(2) 0.0287(12) Uani 1 1 d . . . . .
N1A N 0.2344(2) 0.7417(3) 0.3038(2) 0.0307(13) Uani 1 1 d . . . . .
C7C C 0.8322(3) 0.9035(4) 0.2481(3) 0.0385(18) Uani 1 1 d . . . . .
H7CA H 0.817038 0.856839 0.246929 0.058 Uiso 1 1 calc GR . . . .
H7CB H 0.810363 0.933880 0.215292 0.058 Uiso 1 1 calc GR . . . .
H7CC H 0.837370 0.924624 0.290713 0.058 Uiso 1 1 calc GR . . . .
C11B C 0.5505(3) 0.8830(4) 0.4456(3) 0.0321(16) Uani 1 1 d . . . . .
C1B C 0.5501(3) 0.8380(3) 0.2949(3) 0.0279(15) Uani 1 1 d . . . . .
C12B C 0.5640(3) 0.9167(3) 0.5084(3) 0.0372(17) Uani 1 1 d . . . . .
H12B H 0.541223 0.948323 0.517964 0.045 Uiso 1 1 calc R . . . .
C10C C 0.8925(3) 0.8268(3) 0.3835(3) 0.0295(15) Uani 1 1 d . . . . .
C20B C 0.5447(3) 0.6579(4) 0.4453(3) 0.0303(15) Uani 1 1 d . . . . .
C2C C 0.8820(3) 0.8959(3) 0.2345(3) 0.0284(15) Uani 1 1 d . . . . .
C19B C 0.5761(3) 0.6646(3) 0.4048(3) 0.0291(15) Uani 1 1 d . . . . .
C10B C 0.5833(3) 0.8330(3) 0.4309(3) 0.0302(15) Uani 1 1 d . . . . .
C20A C 0.2089(3) 0.8160(4) 0.2040(3) 0.0322(16) Uani 1 1 d . . . . .
C1C C 0.9178(3) 0.8438(3) 0.2683(3) 0.0283(15) Uani 1 1 d . . . . .
C4C C 0.9373(3) 0.9365(3) 0.1732(3) 0.0345(17) Uani 1 1 d . . . . .
C14B C 0.6422(3) 0.8573(4) 0.5391(3) 0.0382(18) Uani 1 1 d . . . . .
H14B H 0.673626 0.849571 0.569291 0.046 Uiso 1 1 calc R . . . .
C2B C 0.5017(3) 0.8293(4) 0.2494(3) 0.0343(16) Uani 1 1 d . . . . .
C19C C 0.9065(3) 0.6572(3) 0.3476(3) 0.0282(15) Uani 1 1 d . . . . .
C15A C 0.2015(3) 0.5868(4) 0.1819(3) 0.0342(16) Uani 1 1 d . . . . .
C20C C 0.9444(3) 0.6464(4) 0.4090(3) 0.0294(15) Uani 1 1 d . . . . .
C3C C 0.8925(3) 0.9403(3) 0.1879(3) 0.0311(16) Uani 1 1 d . . . . .
H3C H 0.868425 0.973697 0.165820 0.037 Uiso 1 1 calc R . . . .
C15B C 0.6296(3) 0.8213(4) 0.4785(3) 0.0333(16) Uani 1 1 d . . . . .
C25C C 0.9843(3) 0.7006(4) 0.4402(3) 0.0325(16) Uani 1 1 d . . . . .
H25C H 0.978224 0.743245 0.411849 0.039 Uiso 1 1 calc R . . . .
C16B C 0.5010(3) 0.9017(4) 0.3981(4) 0.0401(18) Uani 1 1 d . . . . .
H16D H 0.481959 0.930251 0.419740 0.060 Uiso 1 1 calc GR . . . .
H16E H 0.482812 0.858258 0.381596 0.060 Uiso 1 1 calc GR . . . .
H16F H 0.506212 0.928549 0.362206 0.060 Uiso 1 1 calc GR . . . .
C18A C 0.1503(3) 0.5792(4) 0.1892(4) 0.0382(17) Uani 1 1 d . . . . .
H18G H 0.134158 0.625514 0.183890 0.057 Uiso 1 1 calc GR . . . .
H18H H 0.152821 0.560544 0.232031 0.057 Uiso 1 1 calc GR . . . .
H18I H 0.130802 0.546754 0.156279 0.057 Uiso 1 1 calc GR . . . .
C4B C 0.5176(3) 0.9263(4) 0.1816(3) 0.0368(18) Uani 1 1 d . . . . .
C13B C 0.6086(3) 0.9047(4) 0.5550(3) 0.0409(19) Uani 1 1 d . . . . .
C3B C 0.4871(3) 0.8741(4) 0.1931(3) 0.0399(19) Uani 1 1 d . . . . .
H3B H 0.455511 0.867612 0.162964 0.048 Uiso 1 1 calc R . . . .
C2A C 0.1721(3) 0.6387(3) 0.3632(3) 0.0324(16) Uani 1 1 d . . . . .
C34C C 0.9727(3) 0.6695(4) 0.1402(3) 0.0379(18) Uani 1 1 d . . . . .
H34A H 0.983971 0.719169 0.142402 0.045 Uiso 1 1 calc R . . . .
H34B H 0.947702 0.661689 0.097963 0.045 Uiso 1 1 calc R . . . .
C15C C 0.8478(3) 0.8111(3) 0.3977(3) 0.0316(16) Uani 1 1 d . . . . .
C11A C 0.2845(3) 0.6393(4) 0.2110(3) 0.0354(17) Uani 1 1 d . . . . .
C22C C 0.9118(3) 0.5259(4) 0.4164(4) 0.0440(19) Uani 1 1 d . . . . .
H22C H 0.913746 0.482445 0.438703 0.053 Uiso 1 1 calc R . . . .
C7A C 0.1317(3) 0.6890(4) 0.3265(3) 0.0373(17) Uani 1 1 d . . . . .
H7AA H 0.146580 0.729092 0.310700 0.056 Uiso 1 1 calc GR . . . .
H7AB H 0.113453 0.706178 0.355234 0.056 Uiso 1 1 calc GR . . . .
H7AC H 0.109141 0.664180 0.289973 0.056 Uiso 1 1 calc GR . . . .
C11C C 0.9248(3) 0.8813(3) 0.4224(3) 0.0325(16) Uani 1 1 d . . . . .
C1A C 0.2139(3) 0.6202(4) 0.3420(3) 0.0328(16) Uani 1 1 d . . . . .
C27A C 0.1596(3) 0.7775(4) 0.1757(3) 0.0380(18) Uani 1 1 d . . . . .
H27G H 0.159895 0.735270 0.203378 0.046 Uiso 1 1 calc R . . . .
C3A C 0.1652(3) 0.6045(3) 0.4191(3) 0.0332(16) Uani 1 1 d . . . . .
H3A H 0.138337 0.618515 0.433750 0.040 Uiso 1 1 calc R . . . .
C14A C 0.2111(3) 0.5526(4) 0.1285(3) 0.0368(17) Uani 1 1 d . . . . .
H14A H 0.185956 0.524708 0.100597 0.044 Uiso 1 1 calc R . . . .
C13C C 0.8674(3) 0.8970(4) 0.4877(3) 0.0406(19) Uani 1 1 d . . . . .
C5B C 0.5639(3) 0.9345(4) 0.2252(4) 0.043(2) Uani 1 1 d . . . . .
H5B H 0.585341 0.969160 0.216925 0.052 Uiso 1 1 calc R . . . .
C6A C 0.2445(3) 0.5636(4) 0.3748(3) 0.0373(17) Uani 1 1 d . . . . .
C25B C 0.4976(3) 0.7019(4) 0.4359(3) 0.0327(16) Uani 1 1 d . . . . .
H25B H 0.497937 0.740212 0.404433 0.039 Uiso 1 1 calc R . . . .
C7B C 0.4637(3) 0.7772(4) 0.2575(3) 0.0393(18) Uani 1 1 d . . . . .
H7BA H 0.480216 0.738732 0.285925 0.059 Uiso 1 1 calc GR . . . .
H7BB H 0.445403 0.757802 0.215337 0.059 Uiso 1 1 calc GR . . . .
H7BC H 0.440761 0.801179 0.276359 0.059 Uiso 1 1 calc GR . . . .
C26B C 0.4952(3) 0.7381(4) 0.4996(3) 0.0430(19) Uani 1 1 d . . . . .
H26D H 0.494967 0.701847 0.531605 0.065 Uiso 1 1 calc GR . . . .
H26E H 0.465115 0.766520 0.490717 0.065 Uiso 1 1 calc GR . . . .
H26F H 0.524042 0.768660 0.516276 0.065 Uiso 1 1 calc GR . . . .
C24B C 0.6156(3) 0.6141(4) 0.4124(3) 0.0359(17) Uani 1 1 d . . . . .
C19A C 0.2430(2) 0.7988(4) 0.2670(3) 0.0293(15) Uani 1 1 d . . . . .
C10A C 0.2382(3) 0.6323(4) 0.2238(3) 0.0319(16) Uani 1 1 d . . . . .
C23B C 0.6252(3) 0.5631(4) 0.4627(3) 0.0411(18) Uani 1 1 d . . . . .
H23B H 0.651926 0.531113 0.468329 0.049 Uiso 1 1 calc R . . . .
C6B C 0.5808(3) 0.8923(4) 0.2825(3) 0.0329(16) Uani 1 1 d . . . . .
C21B C 0.5565(3) 0.6046(4) 0.4951(3) 0.0366(17) Uani 1 1 d . . . . .
H21B H 0.536331 0.600794 0.522661 0.044 Uiso 1 1 calc R . . . .
C28C C 0.8313(3) 0.6085(4) 0.2577(3) 0.0332(16) Uani 1 1 d . . . . .
H28C H 0.833174 0.657576 0.241645 0.040 Uiso 1 1 calc R . . . .
C9C C 1.0052(3) 0.7888(4) 0.2876(3) 0.0368(17) Uani 1 1 d . . . . .
H9CA H 1.023820 0.809784 0.328882 0.055 Uiso 1 1 calc GR . . . .
H9CB H 1.027269 0.781173 0.261177 0.055 Uiso 1 1 calc GR . . . .
H9CC H 0.991355 0.743434 0.295350 0.055 Uiso 1 1 calc GR . . . .
C6C C 0.9631(3) 0.8390(3) 0.2521(3) 0.0327(16) Uani 1 1 d . . . . .
C26A C 0.1144(3) 0.8231(4) 0.1767(4) 0.0454(19) Uani 1 1 d . . . . .
H26G H 0.115325 0.832020 0.221415 0.068 Uiso 1 1 calc GR . . . .
H26H H 0.083987 0.798000 0.154366 0.068 Uiso 1 1 calc GR . . . .
H26I H 0.115450 0.868206 0.155018 0.068 Uiso 1 1 calc GR . . . .
C13A C 0.2566(3) 0.5589(4) 0.1158(3) 0.0365(17) Uani 1 1 d . . . . .
C22B C 0.5956(3) 0.5595(4) 0.5043(3) 0.0410(19) Uani 1 1 d . . . . .
H22B H 0.602618 0.526016 0.538347 0.049 Uiso 1 1 calc R . . . .
C18C C 0.8121(3) 0.7564(4) 0.3609(3) 0.0414(18) Uani 1 1 d . . . . .
H18A H 0.809090 0.760115 0.315008 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.779798 0.764289 0.367282 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.824099 0.709279 0.376544 0.062 Uiso 1 1 calc GR . . . .
C12C C 0.9112(3) 0.9131(4) 0.4742(3) 0.0386(18) Uani 1 1 d . . . . .
H12C H 0.932841 0.946694 0.500558 0.046 Uiso 1 1 calc R . . . .
C31A C 0.1769(3) 0.8840(4) 0.3765(3) 0.0431(19) Uani 1 1 d . . . . .
H31E H 0.182149 0.877525 0.333858 0.052 Uiso 1 1 calc R . . . .
H31F H 0.194801 0.926777 0.396989 0.052 Uiso 1 1 calc R . . . .
C21C C 0.9454(3) 0.5796(4) 0.4412(3) 0.0408(18) Uani 1 1 d . . . . .
H21C H 0.970126 0.571979 0.480984 0.049 Uiso 1 1 calc R . . . .
C26C C 0.9818(3) 0.7244(4) 0.5078(3) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.950087 0.747407 0.503265 0.067 Uiso 1 1 calc GR . . . .
H26B H 1.008623 0.757743 0.526689 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.985217 0.683111 0.535908 0.067 Uiso 1 1 calc GR . . . .
C21A C 0.2196(3) 0.8754(4) 0.1701(3) 0.0391(18) Uani 1 1 d . . . . .
H21A H 0.196960 0.887236 0.129694 0.047 Uiso 1 1 calc R . . . .
C5C C 0.9722(3) 0.8841(4) 0.2053(3) 0.0371(17) Uani 1 1 d . . . . .
H5C H 1.002160 0.879568 0.194920 0.044 Uiso 1 1 calc R . . . .
C34B C 0.6036(3) 0.7753(4) 0.1575(3) 0.0396(18) Uani 1 1 d . . . . .
H34C H 0.574297 0.805012 0.154065 0.048 Uiso 1 1 calc R . . . .
H34D H 0.596247 0.742872 0.120178 0.048 Uiso 1 1 calc R . . . .
C25A C 0.1535(3) 0.7499(4) 0.1061(3) 0.047(2) Uani 1 1 d . . . . .
H25A H 0.154704 0.789793 0.077952 0.070 Uiso 1 1 calc GR . . . .
H25D H 0.121745 0.725675 0.089676 0.070 Uiso 1 1 calc GR . . . .
H25E H 0.180240 0.716866 0.107051 0.070 Uiso 1 1 calc GR . . . .
C24A C 0.2856(3) 0.8431(4) 0.2929(3) 0.0359(17) Uani 1 1 d . . . . .
C24C C 0.8714(3) 0.6014(4) 0.3232(3) 0.0317(16) Uani 1 1 d . . . . .
C18B C 0.6696(3) 0.7734(4) 0.4664(4) 0.046(2) Uani 1 1 d . . . . .
H18D H 0.670992 0.728998 0.489943 0.069 Uiso 1 1 calc GR . . . .
H18E H 0.701592 0.797224 0.481249 0.069 Uiso 1 1 calc GR . . . .
H18F H 0.661624 0.763533 0.420200 0.069 Uiso 1 1 calc GR . . . .
C9B C 0.6330(3) 0.9054(4) 0.3274(4) 0.049(2) Uani 1 1 d . . . . .
H9BA H 0.631118 0.932099 0.365194 0.073 Uiso 1 1 calc GR . . . .
H9BB H 0.651864 0.932486 0.304469 0.073 Uiso 1 1 calc GR . . . .
H9BC H 0.649311 0.860083 0.341242 0.073 Uiso 1 1 calc GR . . . .
C12A C 0.2925(3) 0.6027(4) 0.1567(3) 0.0406(18) Uani 1 1 d . . . . .
H12A H 0.323207 0.608444 0.148315 0.049 Uiso 1 1 calc R . . . .
C14C C 0.8363(3) 0.8478(4) 0.4491(3) 0.0377(17) Uani 1 1 d . . . . .
H14C H 0.805833 0.837878 0.456908 0.045 Uiso 1 1 calc R . . . .
C5A C 0.2352(3) 0.5297(4) 0.4281(3) 0.0408(18) Uani 1 1 d . . . . .
H5A H 0.255423 0.491106 0.447781 0.049 Uiso 1 1 calc R . . . .
C27C C 1.0375(3) 0.6733(4) 0.4459(3) 0.0374(17) Uani 1 1 d . . . . .
H27A H 1.045240 0.632815 0.475255 0.056 Uiso 1 1 calc GR . . . .
H27B H 1.061365 0.711161 0.462735 0.056 Uiso 1 1 calc GR . . . .
H27C H 1.039087 0.658928 0.403344 0.056 Uiso 1 1 calc GR . . . .
C31B C 0.6708(3) 0.7342(5) 0.2452(4) 0.046(2) Uani 1 1 d . . . . .
H31C H 0.683254 0.685093 0.249860 0.055 Uiso 1 1 calc R . . . .
H31D H 0.681168 0.757141 0.288056 0.055 Uiso 1 1 calc R . . . .
C31C C 0.9824(3) 0.5998(4) 0.2350(4) 0.0459(19) Uani 1 1 d . . . . .
H31A H 0.961836 0.567184 0.251630 0.055 Uiso 1 1 calc R . . . .
H31B H 1.007350 0.621727 0.271876 0.055 Uiso 1 1 calc R . . . .
C34A C 0.1679(3) 0.8230(4) 0.4659(3) 0.0408(18) Uani 1 1 d . . . . .
H34E H 0.188237 0.846619 0.505582 0.049 Uiso 1 1 calc R . . . .
H34F H 0.160988 0.774109 0.476826 0.049 Uiso 1 1 calc R . . . .
C28A C 0.3222(3) 0.8307(4) 0.3606(3) 0.0384(17) Uani 1 1 d . . . . .
H28A H 0.316295 0.781727 0.374009 0.046 Uiso 1 1 calc R . . . .
C29C C 0.7780(3) 0.5968(4) 0.2604(4) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.773488 0.546992 0.269395 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.754551 0.609896 0.218954 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.772299 0.626168 0.294565 0.074 Uiso 1 1 calc GR . . . .
C23C C 0.8742(3) 0.5371(4) 0.3569(4) 0.0402(18) Uani 1 1 d . . . . .
H23C H 0.850875 0.500895 0.339860 0.048 Uiso 1 1 calc R . . . .
C4A C 0.1971(3) 0.5511(4) 0.4527(3) 0.0382(17) Uani 1 1 d . . . . .
C27B C 0.4506(3) 0.6566(4) 0.4064(4) 0.047(2) Uani 1 1 d . . . . .
H27D H 0.453067 0.632990 0.367456 0.071 Uiso 1 1 calc GR . . . .
H27E H 0.421501 0.687242 0.395487 0.071 Uiso 1 1 calc GR . . . .
H27F H 0.447631 0.621091 0.437813 0.071 Uiso 1 1 calc GR . . . .
C16C C 0.9732(3) 0.9023(4) 0.4115(4) 0.0445(19) Uani 1 1 d . . . . .
H16A H 0.995548 0.861732 0.419874 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.988152 0.941010 0.440693 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.967031 0.917855 0.366812 0.067 Uiso 1 1 calc GR . . . .
C28B C 0.6482(3) 0.6139(4) 0.3664(3) 0.0391(18) Uani 1 1 d . . . . .
H28B H 0.644339 0.660848 0.344369 0.047 Uiso 1 1 calc R . . . .
C9A C 0.2878(3) 0.5352(4) 0.3514(4) 0.0455(19) Uani 1 1 d . . . . .
H9AA H 0.275315 0.523019 0.305569 0.068 Uiso 1 1 calc GR . . . .
H9AB H 0.301892 0.493064 0.376195 0.068 Uiso 1 1 calc GR . . . .
H9AC H 0.313206 0.571651 0.357576 0.068 Uiso 1 1 calc GR . . . .
C30A C 0.3762(3) 0.8352(5) 0.3632(4) 0.053(2) Uani 1 1 d . . . . .
H30G H 0.383030 0.800213 0.333837 0.079 Uiso 1 1 calc GR . . . .
H30H H 0.396956 0.825609 0.407225 0.079 Uiso 1 1 calc GR . . . .
H30I H 0.383286 0.882582 0.350328 0.079 Uiso 1 1 calc GR . . . .
C35B C 0.4897(3) 0.5890(4) 0.2192(4) 0.050(2) Uani 1 1 d . . . . .
H35C H 0.485299 0.599358 0.261739 0.059 Uiso 1 1 calc R . . . .
H35D H 0.505919 0.542362 0.221472 0.059 Uiso 1 1 calc R . . . .
C32A C 0.1221(3) 0.8905(4) 0.3694(4) 0.0448(19) Uani 1 1 d . . . . .
H32E H 0.102113 0.860394 0.333980 0.054 Uiso 1 1 calc R . . . .
H32F H 0.110790 0.940040 0.361487 0.054 Uiso 1 1 calc R . . . .
C29B C 0.6295(3) 0.5566(5) 0.3136(3) 0.056(2) Uani 1 1 d . . . . .
H29D H 0.634761 0.509666 0.333561 0.084 Uiso 1 1 calc GR . . . .
H29E H 0.647714 0.560243 0.281976 0.084 Uiso 1 1 calc GR . . . .
H29F H 0.594286 0.563605 0.292112 0.084 Uiso 1 1 calc GR . . . .
C38C C 0.8001(3) 0.7486(4) 0.1269(4) 0.050(2) Uani 1 1 d . . . . .
H38A H 0.793996 0.751824 0.169270 0.060 Uiso 1 1 calc R . . . .
H38B H 0.781092 0.708173 0.102886 0.060 Uiso 1 1 calc R . . . .
C38B C 0.4981(3) 0.6603(4) 0.1320(3) 0.048(2) Uani 1 1 d . . . . .
H38C H 0.522952 0.653630 0.108882 0.057 Uiso 1 1 calc R . . . .
H38D H 0.486304 0.709759 0.126066 0.057 Uiso 1 1 calc R . . . .
C22A C 0.2615(3) 0.9168(4) 0.1933(4) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.268140 0.954217 0.168147 0.054 Uiso 1 1 calc R . . . .
C8A C 0.1884(4) 0.5174(5) 0.5122(4) 0.053(2) Uani 1 1 d . . . . .
H8AA H 0.188096 0.554269 0.543686 0.080 Uiso 1 1 calc GR . . . .
H8AB H 0.214915 0.483743 0.531313 0.080 Uiso 1 1 calc GR . . . .
H8AC H 0.156698 0.492708 0.499725 0.080 Uiso 1 1 calc GR . . . .
C23A C 0.2945(3) 0.9019(4) 0.2560(4) 0.0428(18) Uani 1 1 d . . . . .
H23A H 0.322512 0.931132 0.273322 0.051 Uiso 1 1 calc R . . . .
C35C C 0.8659(3) 0.7792(4) 0.0831(3) 0.045(2) Uani 1 1 d . . . . .
H35A H 0.878365 0.746711 0.055969 0.054 Uiso 1 1 calc R . . . .
H35B H 0.891404 0.815200 0.101847 0.054 Uiso 1 1 calc R . . . .
C8C C 0.9467(3) 0.9845(4) 0.1206(3) 0.048(2) Uani 1 1 d . . . . .
H8CA H 0.929991 0.964754 0.078027 0.073 Uiso 1 1 calc GR . . . .
H8CB H 0.982151 0.987357 0.126536 0.073 Uiso 1 1 calc GR . . . .
H8CC H 0.933751 1.031874 0.123914 0.073 Uiso 1 1 calc GR . . . .
C30C C 0.8407(4) 0.5560(5) 0.2067(4) 0.057(2) Uani 1 1 d . . . . .
H30A H 0.873620 0.564285 0.202503 0.086 Uiso 1 1 calc GR . . . .
H30B H 0.815880 0.563650 0.164949 0.086 Uiso 1 1 calc GR . . . .
H30C H 0.838452 0.507285 0.220765 0.086 Uiso 1 1 calc GR . . . .
B1B B 0.5668(3) 0.7896(4) 0.3615(3) 0.0295(17) Uani 1 1 d . . . . .
C17B C 0.6213(4) 0.9370(4) 0.6233(4) 0.054(2) Uani 1 1 d . . . . .
H17D H 0.605515 0.983347 0.620943 0.081 Uiso 1 1 calc GR . . . .
H17E H 0.657103 0.942389 0.640822 0.081 Uiso 1 1 calc GR . . . .
H17F H 0.609333 0.905805 0.651254 0.081 Uiso 1 1 calc GR . . . .
C37C C 0.7846(3) 0.8184(4) 0.0882(4) 0.055(2) Uani 1 1 d . . . . .
H37A H 0.749141 0.818552 0.063663 0.066 Uiso 1 1 calc R . . . .
H37B H 0.792296 0.860398 0.116616 0.066 Uiso 1 1 calc R . . . .
C8B C 0.4990(4) 0.9746(4) 0.1213(3) 0.063(3) Uani 1 1 d . . . . .
H8BA H 0.475762 0.948228 0.086466 0.095 Uiso 1 1 calc GR . . . .
H8BB H 0.527096 0.989828 0.107192 0.095 Uiso 1 1 calc GR . . . .
H8BC H 0.482501 1.016054 0.132136 0.095 Uiso 1 1 calc GR . . . .
B1C B 0.9059(3) 0.7903(4) 0.3219(3) 0.0266(16) Uani 1 1 d . . . . .
C29A C 0.3111(3) 0.8831(5) 0.4109(4) 0.052(2) Uani 1 1 d . . . . .
H29G H 0.313421 0.931874 0.397014 0.078 Uiso 1 1 calc GR . . . .
H29H H 0.335220 0.875687 0.453251 0.078 Uiso 1 1 calc GR . . . .
H29I H 0.277862 0.874382 0.413754 0.078 Uiso 1 1 calc GR . . . .
C17A C 0.2668(3) 0.5212(5) 0.0577(3) 0.050(2) Uani 1 1 d . . . . .
H17G H 0.251273 0.474427 0.051965 0.075 Uiso 1 1 calc GR . . . .
H17H H 0.302390 0.515987 0.065796 0.075 Uiso 1 1 calc GR . . . .
H17I H 0.253011 0.549303 0.018639 0.075 Uiso 1 1 calc GR . . . .
C16A C 0.3281(3) 0.6815(5) 0.2534(4) 0.051(2) Uani 1 1 d . . . . .
H16G H 0.326370 0.730202 0.237644 0.076 Uiso 1 1 calc GR . . . .
H16H H 0.359011 0.659847 0.251914 0.076 Uiso 1 1 calc GR . . . .
H16I H 0.326761 0.681549 0.297912 0.076 Uiso 1 1 calc GR . . . .
C33B C 0.6491(3) 0.8217(5) 0.1604(4) 0.051(2) Uani 1 1 d . . . . .
H33C H 0.651130 0.832164 0.116664 0.061 Uiso 1 1 calc R . . . .
H33D H 0.648314 0.866618 0.183329 0.061 Uiso 1 1 calc R . . . .
C33A C 0.1195(3) 0.8636(5) 0.4371(4) 0.053(2) Uani 1 1 d . . . . .
H33E H 0.117010 0.903852 0.465006 0.064 Uiso 1 1 calc R . . . .
H33F H 0.090735 0.832218 0.431967 0.064 Uiso 1 1 calc R . . . .
B1A B 0.2294(3) 0.6702(4) 0.2877(4) 0.0322(18) Uani 1 1 d . . . . .
C30B C 0.7043(3) 0.6029(5) 0.4015(4) 0.054(2) Uani 1 1 d . . . . .
H30D H 0.715634 0.638830 0.435104 0.081 Uiso 1 1 calc GR . . . .
H30E H 0.722896 0.607177 0.370370 0.081 Uiso 1 1 calc GR . . . .
H30F H 0.709487 0.555859 0.421103 0.081 Uiso 1 1 calc GR . . . .
C33C C 1.0150(3) 0.6204(6) 0.1486(4) 0.064(3) Uani 1 1 d . . . . .
H33A H 1.046527 0.644935 0.169142 0.077 Uiso 1 1 calc R . . . .
H33B H 1.015718 0.601555 0.106440 0.077 Uiso 1 1 calc R . . . .
C38A C 0.3306(3) 0.6851(6) 0.4849(4) 0.063(3) Uani 1 1 d . . . . .
H38E H 0.357179 0.718387 0.483830 0.075 Uiso 1 1 calc R . . . .
H38F H 0.326350 0.650109 0.449868 0.075 Uiso 1 1 calc R . . . .
C32C C 1.0070(4) 0.5607(5) 0.1917(4) 0.065(3) Uani 1 1 d . . . . .
H32A H 0.985289 0.523530 0.166246 0.078 Uiso 1 1 calc R . . . .
H32B H 1.038685 0.539344 0.216889 0.078 Uiso 1 1 calc R . . . .
C32B C 0.6911(3) 0.7753(5) 0.1973(4) 0.060(2) Uani 1 1 d . . . . .
H32C H 0.719955 0.804212 0.220555 0.072 Uiso 1 1 calc R . . . .
H32D H 0.701001 0.742524 0.168019 0.072 Uiso 1 1 calc R . . . .
C36B C 0.4409(3) 0.5886(5) 0.1681(4) 0.060(2) Uani 1 1 d . . . . .
H36C H 0.418027 0.623535 0.177424 0.072 Uiso 1 1 calc R . . . .
H36D H 0.425453 0.541189 0.163539 0.072 Uiso 1 1 calc R . . . .
C17C C 0.8543(4) 0.9320(5) 0.5453(4) 0.062(3) Uani 1 1 d . . . . .
H17A H 0.854041 0.895981 0.577511 0.093 Uiso 1 1 calc GR . . . .
H17B H 0.821746 0.954100 0.529856 0.093 Uiso 1 1 calc GR . . . .
H17C H 0.879027 0.968060 0.564865 0.093 Uiso 1 1 calc GR . . . .
C35A C 0.2790(4) 0.7302(6) 0.5438(4) 0.067(3) Uani 1 1 d . . . . .
H35E H 0.250506 0.702142 0.547330 0.080 Uiso 1 1 calc R . . . .
H35F H 0.273542 0.780315 0.552535 0.080 Uiso 1 1 calc R . . . .
C36C C 0.8175(4) 0.8144(5) 0.0435(4) 0.065(3) Uani 1 1 d . . . . .
H36A H 0.801333 0.785987 0.004757 0.078 Uiso 1 1 calc R . . . .
H36B H 0.823958 0.862321 0.029664 0.078 Uiso 1 1 calc R . . . .
C37B C 0.4553(4) 0.6092(5) 0.1068(4) 0.064(3) Uani 1 1 d . . . . .
H37C H 0.465644 0.567224 0.087040 0.077 Uiso 1 1 calc R . . . .
H37D H 0.427452 0.632374 0.074550 0.077 Uiso 1 1 calc R . . . .
C36A C 0.3269(4) 0.7030(7) 0.5912(4) 0.086(3) Uani 1 1 d . . . . .
H36E H 0.351762 0.741060 0.604400 0.103 Uiso 1 1 calc R . . . .
H36F H 0.321013 0.682172 0.629976 0.103 Uiso 1 1 calc R . . . .
C37A C 0.3423(5) 0.6479(6) 0.5515(5) 0.099(4) Uani 1 1 d . . . . .
H37E H 0.322967 0.603971 0.548826 0.119 Uiso 1 1 calc R . . . .
H37F H 0.377870 0.636878 0.569073 0.119 Uiso 1 1 calc R . . . .
Li1C Li 0.9045(4) 0.7162(7) 0.2165(5) 0.035(3) Uani 1 1 d . . . . .
Li1A Li 0.2345(4) 0.7482(7) 0.3978(5) 0.037(3) Uani 1 1 d . . . . .
Li1B Li 0.5666(5) 0.7082(7) 0.2617(5) 0.041(3) 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
O1C C34C 1.447(8) . ?
O1C C31C 1.448(8) . ?
O1C Li1C 1.919(13) . ?
O2C C38C 1.424(9) . ?
O2C C35C 1.471(8) . ?
O2C Li1C 1.950(12) . ?
O1B C34B 1.463(8) . ?
O1B C31B 1.414(9) . ?
O1B Li1B 1.966(13) . ?
O2B C35B 1.439(9) . ?
O2B C38B 1.461(8) . ?
O2B Li1B 1.936(14) . ?
O1A C31A 1.412(8) . ?
O1A C34A 1.439(8) . ?
O1A Li1A 1.911(14) . ?
O2A C38A 1.419(10) . ?
O2A C35A 1.443(9) . ?
O2A Li1A 1.939(12) . ?
N1C C19C 1.394(8) . ?
N1C B1C 1.373(9) . ?
N1C Li1C 1.955(11) . ?
N1B C19B 1.412(8) . ?
N1B B1B 1.369(10) . ?
N1B Li1B 1.969(12) . ?
N1A C19A 1.381(8) . ?
N1A B1A 1.366(10) . ?
N1A Li1A 2.007(12) . ?
C7C H7CA 0.9600 . ?
C7C H7CB 0.9600 . ?
C7C H7CC 0.9600 . ?
C7C C2C 1.508(10) . ?
C11B C12B 1.423(9) . ?
C11B C10B 1.402(10) . ?
C11B C16B 1.488(10) . ?
C1B C2B 1.414(10) . ?
C1B C6B 1.398(9) . ?
C1B B1B 1.625(9) . ?
C1B Li1B 2.590(14) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.357(10) . ?
C10C C15C 1.396(10) . ?
C10C C11C 1.439(9) . ?
C10C B1C 1.618(9) . ?
C20B C19B 1.406(9) . ?
C20B C25B 1.507(10) . ?
C20B C21B 1.415(9) . ?
C2C C1C 1.419(9) . ?
C2C C3C 1.387(9) . ?
C19B C24B 1.416(10) . ?
C10B C15B 1.400(9) . ?
C10B B1B 1.625(9) . ?
C20A C27A 1.505(10) . ?
C20A C19A 1.429(9) . ?
C20A C21A 1.398(10) . ?
C1C C6C 1.408(10) . ?
C1C B1C 1.620(9) . ?
C1C Li1C 2.592(14) . ?
C4C C3C 1.377(10) . ?
C4C C5C 1.399(10) . ?
C4C C8C 1.514(9) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.402(9) . ?
C14B C13B 1.399(11) . ?
C2B C3B 1.416(9) . ?
C2B C7B 1.481(10) . ?
C19C C20C 1.429(9) . ?
C19C C24C 1.413(9) . ?
C15A C18A 1.488(10) . ?
C15A C14A 1.396(10) . ?
C15A C10A 1.417(10) . ?
C20C C25C 1.499(10) . ?
C20C C21C 1.412(9) . ?
C3C H3C 0.9300 . ?
C15B C18B 1.505(10) . ?
C25C H25C 0.9800 . ?
C25C C26C 1.529(9) . ?
C25C C27C 1.535(10) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C18A H18G 0.9600 . ?
C18A H18H 0.9600 . ?
C18A H18I 0.9600 . ?
C4B C3B 1.358(11) . ?
C4B C5B 1.352(11) . ?
C4B C8B 1.526(9) . ?
C13B C17B 1.514(9) . ?
C3B H3B 0.9300 . ?
C2A C7A 1.491(10) . ?
C2A C1A 1.412(10) . ?
C2A C3A 1.412(9) . ?
C2A Li1A 2.633(14) . ?
C34C H34A 0.9700 . ?
C34C H34B 0.9700 . ?
C34C C33C 1.459(11) . ?
C15C C18C 1.473(10) . ?
C15C C14C 1.407(9) . ?
C11A C10A 1.401(10) . ?
C11A C12A 1.416(10) . ?
C11A C16A 1.500(10) . ?
C22C H22C 0.9300 . ?
C22C C21C 1.361(11) . ?
C22C C23C 1.396(10) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C11C C12C 1.401(9) . ?
C11C C16C 1.487(10) . ?
C1A C6A 1.401(10) . ?
C1A B1A 1.639(10) . ?
C1A Li1A 2.642(14) . ?
C27A H27G 0.9800 . ?
C27A C26A 1.522(10) . ?
C27A C25A 1.530(9) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.380(10) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.377(10) . ?
C13C C12C 1.367(11) . ?
C13C C14C 1.355(11) . ?
C13C C17C 1.526(9) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.408(10) . ?
C6A C5A 1.389(10) . ?
C6A C9A 1.529(11) . ?
C25B H25B 0.9800 . ?
C25B C26B 1.534(9) . ?
C25B C27B 1.525(10) . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C24B C23B 1.396(9) . ?
C24B C28B 1.524(10) . ?
C19A C24A 1.415(10) . ?
C10A B1A 1.617(10) . ?
C23B H23B 0.9300 . ?
C23B C22B 1.383(10) . ?
C6B C9B 1.503(11) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.339(10) . ?
C28C H28C 0.9800 . ?
C28C C24C 1.511(9) . ?
C28C C29C 1.517(11) . ?
C28C C30C 1.541(10) . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C9C C6C 1.513(10) . ?
C6C C5C 1.383(9) . ?
C6C Li1C 2.773(14) . ?
C26A H26G 0.9600 . ?
C26A H26H 0.9600 . ?
C26A H26I 0.9600 . ?
C13A C12A 1.378(10) . ?
C13A C17A 1.521(10) . ?
C22B H22B 0.9300 . ?
C18C H18A 0.9600 . ?
C18C H18B 0.9600 . ?
C18C H18C 0.9600 . ?
C12C H12C 0.9300 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
C31A C32A 1.492(11) . ?
C21C H21C 0.9300 . ?
C26C H26A 0.9600 . ?
C26C H26B 0.9600 . ?
C26C H26C 0.9600 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.360(11) . ?
C5C H5C 0.9300 . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C34B C33B 1.517(11) . ?
C25A H25A 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C24A C28A 1.515(10) . ?
C24A C23A 1.410(10) . ?
C24C C23C 1.383(9) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C12A H12A 0.9300 . ?
C14C H14C 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.376(10) . ?
C27C H27A 0.9600 . ?
C27C H27B 0.9600 . ?
C27C H27C 0.9600 . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C31B C32B 1.513(11) . ?
C31C H31A 0.9700 . ?
C31C H31B 0.9700 . ?
C31C C32C 1.492(11) . ?
C34A H34E 0.9700 . ?
C34A H34F 0.9700 . ?
C34A C33A 1.504(11) . ?
C28A H28A 0.9800 . ?
C28A C30A 1.490(11) . ?
C28A C29A 1.546(10) . ?
C29C H29A 0.9600 . ?
C29C H29B 0.9600 . ?
C29C H29C 0.9600 . ?
C23C H23C 0.9300 . ?
C4A C8A 1.498(10) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C16C H16A 0.9600 . ?
C16C H16B 0.9600 . ?
C16C H16C 0.9600 . ?
C28B H28B 0.9800 . ?
C28B C29B 1.522(10) . ?
C28B C30B 1.530(11) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C30A H30G 0.9600 . ?
C30A H30H 0.9600 . ?
C30A H30I 0.9600 . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C35B C36B 1.467(12) . ?
C32A H32E 0.9700 . ?
C32A H32F 0.9700 . ?
C32A C33A 1.550(10) . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C38C H38A 0.9700 . ?
C38C H38B 0.9700 . ?
C38C C37C 1.527(11) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C38B C37B 1.492(12) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.405(11) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C23A H23A 0.9300 . ?
C35C H35A 0.9700 . ?
C35C H35B 0.9700 . ?
C35C C36C 1.508(12) . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C30C H30A 0.9600 . ?
C30C H30B 0.9600 . ?
C30C H30C 0.9600 . ?
B1B Li1B 2.607(13) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C37C H37A 0.9700 . ?
C37C H37B 0.9700 . ?
C37C C36C 1.509(13) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
B1C Li1C 2.624(13) . ?
C29A H29G 0.9600 . ?
C29A H29H 0.9600 . ?
C29A H29I 0.9600 . ?
C17A H17G 0.9600 . ?
C17A H17H 0.9600 . ?
C17A H17I 0.9600 . ?
C16A H16G 0.9600 . ?
C16A H16H 0.9600 . ?
C16A H16I 0.9600 . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C33B C32B 1.477(12) . ?
C33A H33E 0.9700 . ?
C33A H33F 0.9700 . ?
B1A Li1A 2.724(14) . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C33C H33A 0.9700 . ?
C33C H33B 0.9700 . ?
C33C C32C 1.496(13) . ?
C38A H38E 0.9700 . ?
C38A H38F 0.9700 . ?
C38A C37A 1.523(14) . ?
C32C H32A 0.9700 . ?
C32C H32B 0.9700 . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C36B C37B 1.527(12) . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C35A C36A 1.500(13) . ?
C36C H36A 0.9700 . ?
C36C H36B 0.9700 . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C36A H36E 0.9700 . ?
C36A H36F 0.9700 . ?
C36A C37A 1.471(15) . ?
C37A H37E 0.9700 . ?
C37A H37F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34C O1C C31C 108.3(5) . . ?
C34C O1C Li1C 123.7(5) . . ?
C31C O1C Li1C 125.6(5) . . ?
C38C O2C C35C 109.3(5) . . ?
C38C O2C Li1C 126.7(5) . . ?
C35C O2C Li1C 119.5(6) . . ?
C34B O1B Li1B 120.5(5) . . ?
C31B O1B C34B 108.9(5) . . ?
C31B O1B Li1B 129.3(5) . . ?
C35B O2B C38B 108.3(5) . . ?
C35B O2B Li1B 126.5(5) . . ?
C38B O2B Li1B 122.5(6) . . ?
C31A O1A C34A 107.2(5) . . ?
C31A O1A Li1A 124.4(5) . . ?
C34A O1A Li1A 127.8(5) . . ?
C38A O2A C35A 108.9(6) . . ?
C38A O2A Li1A 126.1(6) . . ?
C35A O2A Li1A 124.7(6) . . ?
C19C N1C Li1C 125.2(5) . . ?
B1C N1C C19C 131.9(5) . . ?
B1C N1C Li1C 102.7(5) . . ?
C19B N1B Li1B 131.3(6) . . ?
B1B N1B C19B 126.4(5) . . ?
B1B N1B Li1B 101.2(6) . . ?
C19A N1A Li1A 124.9(6) . . ?
B1A N1A C19A 128.6(6) . . ?
B1A N1A Li1A 106.2(6) . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C2C C7C H7CA 109.5 . . ?
C2C C7C H7CB 109.5 . . ?
C2C C7C H7CC 109.5 . . ?
C12B C11B C16B 117.9(6) . . ?
C10B C11B C12B 119.7(6) . . ?
C10B C11B C16B 122.3(6) . . ?
C2B C1B B1B 120.1(6) . . ?
C2B C1B Li1B 85.3(5) . . ?
C6B C1B C2B 117.6(6) . . ?
C6B C1B B1B 122.1(6) . . ?
C6B C1B Li1B 116.8(5) . . ?
B1B C1B Li1B 72.4(4) . . ?
C11B C12B H12B 118.5 . . ?
C13B C12B C11B 122.9(7) . . ?
C13B C12B H12B 118.5 . . ?
C15C C10C C11C 117.7(6) . . ?
C15C C10C B1C 121.7(6) . . ?
C11C C10C B1C 120.4(6) . . ?
C19B C20B C25B 123.1(6) . . ?
C19B C20B C21B 118.4(6) . . ?
C21B C20B C25B 118.4(6) . . ?
C1C C2C C7C 120.8(6) . . ?
C3C C2C C7C 119.0(6) . . ?
C3C C2C C1C 120.2(6) . . ?
N1B C19B C24B 119.2(6) . . ?
C20B C19B N1B 122.3(6) . . ?
C20B C19B C24B 118.3(6) . . ?
C11B C10B B1B 120.4(6) . . ?
C15B C10B C11B 117.5(6) . . ?
C15B C10B B1B 122.2(6) . . ?
C19A C20A C27A 122.7(6) . . ?
C21A C20A C27A 118.5(6) . . ?
C21A C20A C19A 118.5(7) . . ?
C2C C1C B1C 121.0(6) . . ?
C2C C1C Li1C 114.6(5) . . ?
C6C C1C C2C 117.6(6) . . ?
C6C C1C B1C 121.4(6) . . ?
C6C C1C Li1C 82.0(5) . . ?
B1C C1C Li1C 73.0(4) . . ?
C3C C4C C5C 117.9(6) . . ?
C3C C4C C8C 120.4(7) . . ?
C5C C4C C8C 121.5(7) . . ?
C15B C14B H14B 119.2 . . ?
C13B C14B H14B 119.2 . . ?
C13B C14B C15B 121.5(7) . . ?
C1B C2B C3B 119.1(7) . . ?
C1B C2B C7B 124.2(6) . . ?
C3B C2B C7B 116.6(7) . . ?
N1C C19C C20C 121.0(6) . . ?
N1C C19C C24C 120.4(6) . . ?
C24C C19C C20C 118.2(6) . . ?
C14A C15A C18A 117.7(6) . . ?
C14A C15A C10A 120.4(7) . . ?
C10A C15A C18A 121.6(6) . . ?
C19C C20C C25C 124.0(6) . . ?
C21C C20C C19C 118.1(6) . . ?
C21C C20C C25C 117.9(6) . . ?
C2C C3C H3C 119.0 . . ?
C4C C3C C2C 122.1(6) . . ?
C4C C3C H3C 119.0 . . ?
C10B C15B C14B 121.1(6) . . ?
C10B C15B C18B 122.4(6) . . ?
C14B C15B C18B 116.5(6) . . ?
C20C C25C H25C 107.4 . . ?
C20C C25C C26C 112.1(6) . . ?
C20C C25C C27C 112.6(6) . . ?
C26C C25C H25C 107.4 . . ?
C26C C25C C27C 109.6(6) . . ?
C27C C25C H25C 107.4 . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15A C18A H18G 109.5 . . ?
C15A C18A H18H 109.5 . . ?
C15A C18A H18I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C3B C4B C8B 119.8(7) . . ?
C5B C4B C3B 118.4(6) . . ?
C5B C4B C8B 121.8(8) . . ?
C12B C13B C14B 117.2(6) . . ?
C12B C13B C17B 122.6(7) . . ?
C14B C13B C17B 120.1(7) . . ?
C2B C3B H3B 118.8 . . ?
C4B C3B C2B 122.4(7) . . ?
C4B C3B H3B 118.8 . . ?
C7A C2A Li1A 89.7(5) . . ?
C1A C2A C7A 123.3(6) . . ?
C1A C2A Li1A 74.8(5) . . ?
C3A C2A C7A 116.9(6) . . ?
C3A C2A C1A 119.6(6) . . ?
C3A C2A Li1A 110.8(5) . . ?
O1C C34C H34A 110.4 . . ?
O1C C34C H34B 110.4 . . ?
O1C C34C C33C 106.5(6) . . ?
H34A C34C H34B 108.6 . . ?
C33C C34C H34A 110.4 . . ?
C33C C34C H34B 110.4 . . ?
C10C C15C C18C 122.2(6) . . ?
C10C C15C C14C 119.6(6) . . ?
C14C C15C C18C 118.2(7) . . ?
C10A C11A C12A 119.7(7) . . ?
C10A C11A C16A 123.8(6) . . ?
C12A C11A C16A 116.5(7) . . ?
C21C C22C H22C 120.5 . . ?
C21C C22C C23C 119.1(7) . . ?
C23C C22C H22C 120.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C10C C11C C16C 122.2(6) . . ?
C12C C11C C10C 118.7(7) . . ?
C12C C11C C16C 119.0(6) . . ?
C2A C1A B1A 120.4(6) . . ?
C2A C1A Li1A 74.1(5) . . ?
C6A C1A C2A 117.4(6) . . ?
C6A C1A B1A 121.8(6) . . ?
C6A C1A Li1A 115.6(5) . . ?
B1A C1A Li1A 75.0(4) . . ?
C20A C27A H27G 107.1 . . ?
C20A C27A C26A 113.0(6) . . ?
C20A C27A C25A 111.7(6) . . ?
C26A C27A H27G 107.1 . . ?
C26A C27A C25A 110.4(6) . . ?
C25A C27A H27G 107.1 . . ?
C2A C3A H3A 119.0 . . ?
C4A C3A C2A 122.1(7) . . ?
C4A C3A H3A 119.0 . . ?
C15A C14A H14A 118.9 . . ?
C13A C14A C15A 122.2(7) . . ?
C13A C14A H14A 118.9 . . ?
C12C C13C C17C 121.2(7) . . ?
C14C C13C C12C 117.9(6) . . ?
C14C C13C C17C 120.9(8) . . ?
C4B C5B H5B 118.8 . . ?
C4B C5B C6B 122.4(7) . . ?
C6B C5B H5B 118.8 . . ?
C1A C6A C9A 121.1(6) . . ?
C5A C6A C1A 120.8(7) . . ?
C5A C6A C9A 118.0(6) . . ?
C20B C25B H25B 107.4 . . ?
C20B C25B C26B 112.8(6) . . ?
C20B C25B C27B 111.3(6) . . ?
C26B C25B H25B 107.4 . . ?
C27B C25B H25B 107.4 . . ?
C27B C25B C26B 110.3(6) . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C19B C24B C28B 121.4(6) . . ?
C23B C24B C19B 120.1(6) . . ?
C23B C24B C28B 118.6(6) . . ?
N1A C19A C20A 121.8(6) . . ?
N1A C19A C24A 119.4(6) . . ?
C24A C19A C20A 118.8(6) . . ?
C15A C10A B1A 121.9(6) . . ?
C11A C10A C15A 117.6(6) . . ?
C11A C10A B1A 120.4(6) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B C24B 120.7(7) . . ?
C22B C23B H23B 119.6 . . ?
C1B C6B C5B 120.1(7) . . ?
C1B C6B C9B 121.8(6) . . ?
C5B C6B C9B 118.1(7) . . ?
C20B C21B H21B 118.6 . . ?
C22B C21B C20B 122.9(7) . . ?
C22B C21B H21B 118.6 . . ?
C24C C28C H28C 107.6 . . ?
C24C C28C C29C 114.5(6) . . ?
C24C C28C C30C 111.2(6) . . ?
C29C C28C H28C 107.6 . . ?
C29C C28C C30C 108.1(6) . . ?
C30C C28C H28C 107.6 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C6C C9C H9CA 109.5 . . ?
C6C C9C H9CB 109.5 . . ?
C6C C9C H9CC 109.5 . . ?
C1C C6C C9C 122.4(6) . . ?
C1C C6C Li1C 67.8(4) . . ?
C9C C6C Li1C 86.3(5) . . ?
C5C C6C C1C 120.6(6) . . ?
C5C C6C C9C 116.9(7) . . ?
C5C C6C Li1C 121.3(5) . . ?
C27A C26A H26G 109.5 . . ?
C27A C26A H26H 109.5 . . ?
C27A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C14A C13A C12A 117.5(7) . . ?
C14A C13A C17A 121.8(7) . . ?
C12A C13A C17A 120.7(7) . . ?
C23B C22B H22B 120.3 . . ?
C21B C22B C23B 119.4(7) . . ?
C21B C22B H22B 120.3 . . ?
C15C C18C H18A 109.5 . . ?
C15C C18C H18B 109.5 . . ?
C15C C18C H18C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C11C C12C H12C 118.6 . . ?
C13C C12C C11C 122.9(6) . . ?
C13C C12C H12C 118.6 . . ?
O1A C31A H31E 110.6 . . ?
O1A C31A H31F 110.6 . . ?
O1A C31A C32A 105.5(6) . . ?
H31E C31A H31F 108.8 . . ?
C32A C31A H31E 110.6 . . ?
C32A C31A H31F 110.6 . . ?
C20C C21C H21C 118.6 . . ?
C22C C21C C20C 122.8(7) . . ?
C22C C21C H21C 118.6 . . ?
C25C C26C H26A 109.5 . . ?
C25C C26C H26B 109.5 . . ?
C25C C26C H26C 109.5 . . ?
H26A C26C H26B 109.5 . . ?
H26A C26C H26C 109.5 . . ?
H26B C26C H26C 109.5 . . ?
C20A C21A H21A 118.3 . . ?
C22A C21A C20A 123.3(7) . . ?
C22A C21A H21A 118.3 . . ?
C4C C5C H5C 119.2 . . ?
C6C C5C C4C 121.6(7) . . ?
C6C C5C H5C 119.2 . . ?
O1B C34B H34C 110.7 . . ?
O1B C34B H34D 110.7 . . ?
O1B C34B C33B 105.0(6) . . ?
H34C C34B H34D 108.8 . . ?
C33B C34B H34C 110.7 . . ?
C33B C34B H34D 110.7 . . ?
C27A C25A H25A 109.5 . . ?
C27A C25A H25D 109.5 . . ?
C27A C25A H25E 109.5 . . ?
H25A C25A H25D 109.5 . . ?
H25A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C19A C24A C28A 122.0(6) . . ?
C23A C24A C19A 120.0(7) . . ?
C23A C24A C28A 118.0(7) . . ?
C19C C24C C28C 121.0(6) . . ?
C23C C24C C19C 121.1(6) . . ?
C23C C24C C28C 117.9(6) . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C11A C12A H12A 118.7 . . ?
C13A C12A C11A 122.5(7) . . ?
C13A C12A H12A 118.7 . . ?
C15C C14C H14C 118.5 . . ?
C13C C14C C15C 123.1(7) . . ?
C13C C14C H14C 118.5 . . ?
C6A C5A H5A 118.8 . . ?
C4A C5A C6A 122.3(7) . . ?
C4A C5A H5A 118.8 . . ?
C25C C27C H27A 109.5 . . ?
C25C C27C H27B 109.5 . . ?
C25C C27C H27C 109.5 . . ?
H27A C27C H27B 109.5 . . ?
H27A C27C H27C 109.5 . . ?
H27B C27C H27C 109.5 . . ?
O1B C31B H31C 110.4 . . ?
O1B C31B H31D 110.4 . . ?
O1B C31B C32B 106.8(6) . . ?
H31C C31B H31D 108.6 . . ?
C32B C31B H31C 110.4 . . ?
C32B C31B H31D 110.4 . . ?
O1C C31C H31A 110.8 . . ?
O1C C31C H31B 110.8 . . ?
O1C C31C C32C 104.7(6) . . ?
H31A C31C H31B 108.9 . . ?
C32C C31C H31A 110.8 . . ?
C32C C31C H31B 110.8 . . ?
O1A C34A H34E 110.5 . . ?
O1A C34A H34F 110.5 . . ?
O1A C34A C33A 106.4(6) . . ?
H34E C34A H34F 108.6 . . ?
C33A C34A H34E 110.5 . . ?
C33A C34A H34F 110.5 . . ?
C24A C28A H28A 107.2 . . ?
C24A C28A C29A 110.4(6) . . ?
C30A C28A C24A 114.2(6) . . ?
C30A C28A H28A 107.2 . . ?
C30A C28A C29A 110.3(6) . . ?
C29A C28A H28A 107.2 . . ?
C28C C29C H29A 109.5 . . ?
C28C C29C H29B 109.5 . . ?
C28C C29C H29C 109.5 . . ?
H29A C29C H29B 109.5 . . ?
H29A C29C H29C 109.5 . . ?
H29B C29C H29C 109.5 . . ?
C22C C23C H23C 119.7 . . ?
C24C C23C C22C 120.7(7) . . ?
C24C C23C H23C 119.7 . . ?
C3A C4A C8A 119.8(7) . . ?
C5A C4A C3A 117.4(6) . . ?
C5A C4A C8A 122.7(7) . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C11C C16C H16A 109.5 . . ?
C11C C16C H16B 109.5 . . ?
C11C C16C H16C 109.5 . . ?
H16A C16C H16B 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
C24B C28B H28B 107.7 . . ?
C24B C28B C30B 113.8(6) . . ?
C29B C28B C24B 109.8(7) . . ?
C29B C28B H28B 107.7 . . ?
C29B C28B C30B 110.0(6) . . ?
C30B C28B H28B 107.7 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C28A C30A H30G 109.5 . . ?
C28A C30A H30H 109.5 . . ?
C28A C30A H30I 109.5 . . ?
H30G C30A H30H 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
O2B C35B H35C 110.3 . . ?
O2B C35B H35D 110.3 . . ?
O2B C35B C36B 107.2(6) . . ?
H35C C35B H35D 108.5 . . ?
C36B C35B H35C 110.3 . . ?
C36B C35B H35D 110.3 . . ?
C31A C32A H32E 111.3 . . ?
C31A C32A H32F 111.3 . . ?
C31A C32A C33A 102.2(6) . . ?
H32E C32A H32F 109.2 . . ?
C33A C32A H32E 111.3 . . ?
C33A C32A H32F 111.3 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O2C C38C H38A 110.5 . . ?
O2C C38C H38B 110.5 . . ?
O2C C38C C37C 106.3(6) . . ?
H38A C38C H38B 108.7 . . ?
C37C C38C H38A 110.5 . . ?
C37C C38C H38B 110.5 . . ?
O2B C38B H38C 110.5 . . ?
O2B C38B H38D 110.5 . . ?
O2B C38B C37B 106.2(6) . . ?
H38C C38B H38D 108.7 . . ?
C37B C38B H38C 110.5 . . ?
C37B C38B H38D 110.5 . . ?
C21A C22A H22A 120.6 . . ?
C21A C22A C23A 118.8(7) . . ?
C23A C22A H22A 120.6 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A C24A 120.5(7) . . ?
C22A C23A H23A 119.7 . . ?
O2C C35C H35A 110.8 . . ?
O2C C35C H35B 110.8 . . ?
O2C C35C C36C 104.6(7) . . ?
H35A C35C H35B 108.9 . . ?
C36C C35C H35A 110.8 . . ?
C36C C35C H35B 110.8 . . ?
C4C C8C H8CA 109.5 . . ?
C4C C8C H8CB 109.5 . . ?
C4C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C28C C30C H30A 109.5 . . ?
C28C C30C H30B 109.5 . . ?
C28C C30C H30C 109.5 . . ?
H30A C30C H30B 109.5 . . ?
H30A C30C H30C 109.5 . . ?
H30B C30C H30C 109.5 . . ?
N1B B1B C1B 117.3(5) . . ?
N1B B1B C10B 125.9(6) . . ?
N1B B1B Li1B 47.8(4) . . ?
C1B B1B C10B 116.8(6) . . ?
C1B B1B Li1B 71.2(4) . . ?
C10B B1B Li1B 163.8(6) . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C38C C37C H37A 111.8 . . ?
C38C C37C H37B 111.8 . . ?
H37A C37C H37B 109.5 . . ?
C36C C37C C38C 99.9(7) . . ?
C36C C37C H37A 111.8 . . ?
C36C C37C H37B 111.8 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1C B1C C10C 126.6(6) . . ?
N1C B1C C1C 115.9(5) . . ?
N1C B1C Li1C 46.6(4) . . ?
C10C B1C C1C 117.5(6) . . ?
C10C B1C Li1C 165.2(6) . . ?
C1C B1C Li1C 70.8(4) . . ?
C28A C29A H29G 109.5 . . ?
C28A C29A H29H 109.5 . . ?
C28A C29A H29I 109.5 . . ?
H29G C29A H29H 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
C13A C17A H17G 109.5 . . ?
C13A C17A H17H 109.5 . . ?
C13A C17A H17I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C11A C16A H16G 109.5 . . ?
C11A C16A H16H 109.5 . . ?
C11A C16A H16I 109.5 . . ?
H16G C16A H16H 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
C34B C33B H33C 111.4 . . ?
C34B C33B H33D 111.4 . . ?
H33C C33B H33D 109.2 . . ?
C32B C33B C34B 102.1(7) . . ?
C32B C33B H33C 111.4 . . ?
C32B C33B H33D 111.4 . . ?
C34A C33A C32A 104.9(6) . . ?
C34A C33A H33E 110.8 . . ?
C34A C33A H33F 110.8 . . ?
C32A C33A H33E 110.8 . . ?
C32A C33A H33F 110.8 . . ?
H33E C33A H33F 108.9 . . ?
N1A B1A C1A 113.7(6) . . ?
N1A B1A C10A 127.1(6) . . ?
N1A B1A Li1A 45.0(4) . . ?
C1A B1A Li1A 69.5(4) . . ?
C10A B1A C1A 119.2(6) . . ?
C10A B1A Li1A 167.3(6) . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C34C C33C H33A 110.5 . . ?
C34C C33C H33B 110.5 . . ?
C34C C33C C32C 106.0(7) . . ?
H33A C33C H33B 108.7 . . ?
C32C C33C H33A 110.5 . . ?
C32C C33C H33B 110.5 . . ?
O2A C38A H38E 111.0 . . ?
O2A C38A H38F 111.0 . . ?
O2A C38A C37A 103.7(8) . . ?
H38E C38A H38F 109.0 . . ?
C37A C38A H38E 111.0 . . ?
C37A C38A H38F 111.0 . . ?
C31C C32C C33C 101.6(7) . . ?
C31C C32C H32A 111.4 . . ?
C31C C32C H32B 111.4 . . ?
C33C C32C H32A 111.4 . . ?
C33C C32C H32B 111.4 . . ?
H32A C32C H32B 109.3 . . ?
C31B C32B H32C 110.8 . . ?
C31B C32B H32D 110.8 . . ?
C33B C32B C31B 104.9(7) . . ?
C33B C32B H32C 110.8 . . ?
C33B C32B H32D 110.8 . . ?
H32C C32B H32D 108.8 . . ?
C35B C36B H36C 111.3 . . ?
C35B C36B H36D 111.3 . . ?
C35B C36B C37B 102.2(7) . . ?
H36C C36B H36D 109.2 . . ?
C37B C36B H36C 111.3 . . ?
C37B C36B H36D 111.3 . . ?
C13C C17C H17A 109.5 . . ?
C13C C17C H17B 109.5 . . ?
C13C C17C H17C 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
O2A C35A H35E 110.5 . . ?
O2A C35A H35F 110.5 . . ?
O2A C35A C36A 106.0(7) . . ?
H35E C35A H35F 108.7 . . ?
C36A C35A H35E 110.5 . . ?
C36A C35A H35F 110.5 . . ?
C35C C36C C37C 106.1(7) . . ?
C35C C36C H36A 110.5 . . ?
C35C C36C H36B 110.5 . . ?
C37C C36C H36A 110.5 . . ?
C37C C36C H36B 110.5 . . ?
H36A C36C H36B 108.7 . . ?
C38B C37B C36B 103.8(6) . . ?
C38B C37B H37C 111.0 . . ?
C38B C37B H37D 111.0 . . ?
C36B C37B H37C 111.0 . . ?
C36B C37B H37D 111.0 . . ?
H37C C37B H37D 109.0 . . ?
C35A C36A H36E 111.5 . . ?
C35A C36A H36F 111.5 . . ?
H36E C36A H36F 109.3 . . ?
C37A C36A C35A 101.5(8) . . ?
C37A C36A H36E 111.5 . . ?
C37A C36A H36F 111.5 . . ?
C38A C37A H37E 111.4 . . ?
C38A C37A H37F 111.4 . . ?
C36A C37A C38A 101.8(8) . . ?
C36A C37A H37E 111.4 . . ?
C36A C37A H37F 111.4 . . ?
H37E C37A H37F 109.3 . . ?
O1C Li1C O2C 106.6(5) . . ?
O1C Li1C N1C 116.7(6) . . ?
O1C Li1C C1C 129.5(6) . . ?
O1C Li1C C6C 99.8(5) . . ?
O1C Li1C B1C 134.5(6) . . ?
O2C Li1C N1C 133.6(7) . . ?
O2C Li1C C1C 98.6(5) . . ?
O2C Li1C C6C 106.4(5) . . ?
O2C Li1C B1C 117.5(6) . . ?
N1C Li1C C1C 66.2(4) . . ?
N1C Li1C C6C 82.4(4) . . ?
N1C Li1C B1C 30.7(3) . . ?
C1C Li1C C6C 30.2(2) . . ?
C1C Li1C B1C 36.2(3) . . ?
B1C Li1C C6C 58.6(3) . . ?
O1A Li1A O2A 108.2(6) . . ?
O1A Li1A N1A 115.5(6) . . ?
O1A Li1A C2A 103.4(5) . . ?
O1A Li1A C1A 133.0(6) . . ?
O1A Li1A B1A 133.2(6) . . ?
O2A Li1A N1A 131.5(7) . . ?
O2A Li1A C2A 107.5(5) . . ?
O2A Li1A C1A 100.4(5) . . ?
O2A Li1A B1A 118.4(6) . . ?
N1A Li1A C2A 82.5(5) . . ?
N1A Li1A C1A 64.0(4) . . ?
N1A Li1A B1A 28.8(3) . . ?
C2A Li1A C1A 31.0(3) . . ?
C2A Li1A B1A 59.2(3) . . ?
C1A Li1A B1A 35.5(3) . . ?
O1B Li1B N1B 130.5(7) . . ?
O1B Li1B C1B 96.0(5) . . ?
O1B Li1B B1B 113.9(6) . . ?
O2B Li1B O1B 106.7(5) . . ?
O2B Li1B N1B 120.8(7) . . ?
O2B Li1B C1B 127.8(6) . . ?
O2B Li1B B1B 137.0(7) . . ?
N1B Li1B C1B 66.7(4) . . ?
N1B Li1B B1B 31.0(3) . . ?
C1B Li1B B1B 36.4(3) . . ?

_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 2.603
_oxdiff_exptl_absorpt_empirical_full_min 0.583
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.860(3)
2 0.140(3)
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1847136'
_audit_update_record             
;
2018-09-04 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H49 B N P'
_chemical_formula_sum            'C42 H49 B N P'
_chemical_formula_weight         609.60
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   12.418(7)
_cell_length_b                   12.623(7)
_cell_length_c                   13.822(7)
_cell_angle_alpha                68.521(12)
_cell_angle_beta                 66.763(11)
_cell_angle_gamma                88.970(12)
_cell_volume                     1832.2(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0721 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.9072.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.742
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4166
_reflns_number_total             6444
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.392
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0103(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6444
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+1.5921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1A-C37A \\sim P1B-C37B
 with sigma of 0.02
 P1B-C4 \\sim P1A-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P1A) = Uanis(P1B)
Uanis(C42A) = Uanis(C42B)
Uanis(C41B) = Uanis(C41A)
Uanis(C37A) = Uanis(C37B)
Uanis(C38A) = Uanis(C38B)
Uanis(C39B) = Uanis(C39A)
Uanis(C40B) = Uanis(C40A)
Uanis(C36B) = Uanis(C36A)
Uanis(C32A) = Uanis(C32B)
Uanis(C33B) = Uanis(C33A)
Uanis(C34B) = Uanis(C34A)
Uanis(C35B) = Uanis(C35A)
Uanis(C31B) = Uanis(C31A)
4. Rigid body (RIGU) restrains
 P1B, C37B, C38B, C39B, C40B, C42B, C41B, C31B, C32B, C33B, C34B, C35B, C36B,
 P1A, C31A, C36A, C35A, C34A, C33A, C32A, C38A, C37A, C42A, C41A, C40A, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P1B(0.5) C37B(0.5) C38B(0.5) H38B(0.5) C39B(0.5) H39B(0.5)
 C40B(0.5) H40B(0.5) C42B(0.5) H42B(0.5) C41B(0.5) H41B(0.5) C31B(0.5)
 C32B(0.5) H32B(0.5) C33B(0.5) H33B(0.5) C34B(0.5) H34B(0.5) C35B(0.5)
 H35B(0.5) C36B(0.5) H36B(0.5) P1A(0.5) C31A(0.5) C36A(0.5) H36A(0.5) C35A(0.5)
 H35A(0.5) C34A(0.5) H34A(0.5) C33A(0.5) H33A(0.5) C32A(0.5) H32A(0.5)
 C38A(0.5) H38A(0.5) C37A(0.5) C42A(0.5) H42A(0.5) C41A(0.5) H41A(0.5)
 C40A(0.5) H40A(0.5) C39A(0.5) H39A(0.5)
6.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C9(H9), C17(H17), C3(H3), C11(H11), C38B(H38B), C39B(H39B),
 C40B(H40B), C42B(H42B), C41B(H41B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B), C36B(H36B), C36A(H36A), C35A(H35A), C34A(H34A), C33A(H33A),
 C32A(H32A), C38A(H38A), C42A(H42A), C41A(H41A), C40A(H40A), C39A(H39A)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C29(H29A,H29B,
 H29C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C23(H23A,
 H23B,H23C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.2510(2) 0.8096(2) 0.57065(18) 0.0422(6) Uani 1 1 d . . . . .
C13 C 0.1725(2) 0.6008(2) 0.7196(2) 0.0325(6) Uani 1 1 d . . . . .
C7 C 0.1974(2) 0.7879(2) 0.7735(2) 0.0407(7) Uani 1 1 d . . . . .
C14 C 0.0577(2) 0.5445(2) 0.8007(2) 0.0444(7) Uani 1 1 d . . . . .
C1 C 0.2760(3) 0.7901(2) 0.4688(2) 0.0441(7) Uani 1 1 d . . . . .
C18 C 0.2532(2) 0.5352(2) 0.6713(2) 0.0418(7) Uani 1 1 d . . . . .
C8 C 0.2523(3) 0.7451(3) 0.8484(2) 0.0477(8) Uani 1 1 d . . . . .
C19 C 0.3817(2) 0.5815(3) 0.5926(2) 0.0487(7) Uani 1 1 d . . . . .
H19A H 0.395307 0.592504 0.514503 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.431437 0.526742 0.618021 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.402038 0.655413 0.594056 0.073 Uiso 1 1 calc GR . . . .
C6 C 0.3927(3) 0.8196(2) 0.3848(2) 0.0514(8) Uani 1 1 d . . . . .
C2 C 0.1857(3) 0.7422(3) 0.4550(2) 0.0526(8) Uani 1 1 d . . . . .
C12 C 0.1389(3) 0.8842(2) 0.7765(2) 0.0589(10) Uani 1 1 d . . . . .
C5 C 0.4190(3) 0.7918(3) 0.2899(2) 0.0596(9) Uani 1 1 d . . . . .
H5 H 0.498019 0.810476 0.232749 0.072 Uiso 1 1 calc R . . . .
C21 C -0.0342(2) 0.6069(3) 0.8592(3) 0.0579(9) Uani 1 1 d . . . . .
H21A H -0.006180 0.634669 0.903976 0.087 Uiso 1 1 calc GR . . . .
H21B H -0.108656 0.554054 0.910069 0.087 Uiso 1 1 calc GR . . . .
H21C H -0.047213 0.672353 0.801464 0.087 Uiso 1 1 calc GR . . . .
B1 B 0.2070(2) 0.7328(2) 0.6855(2) 0.0334(7) Uani 1 1 d . . . . .
C25 C 0.4874(3) 0.8795(3) 0.3974(3) 0.0654(10) Uani 1 1 d . . . . .
H25 H 0.465825 0.853216 0.481146 0.078 Uiso 1 1 calc R . . . .
C15 C 0.0255(3) 0.4307(3) 0.8265(3) 0.0701(11) Uani 1 1 d . . . . .
H15 H -0.052306 0.394117 0.881164 0.084 Uiso 1 1 calc R . . . .
C28 C 0.0560(3) 0.7245(3) 0.5354(3) 0.0636(10) Uani 1 1 d . . . . .
H28 H 0.052259 0.727444 0.608001 0.076 Uiso 1 1 calc R . . . .
C9 C 0.2516(3) 0.7980(3) 0.9205(3) 0.0670(11) Uani 1 1 d . . . . .
H9 H 0.291543 0.768752 0.968841 0.080 Uiso 1 1 calc R . . . .
C4 C 0.3332(3) 0.7379(3) 0.2774(3) 0.0651(10) Uani 1 1 d D . . . .
C24 C 0.3166(3) 0.6430(3) 0.8516(3) 0.0698(10) Uani 1 1 d . . . . .
H24A H 0.260141 0.574530 0.878012 0.105 Uiso 1 1 calc GR . . . .
H24B H 0.354638 0.630546 0.904224 0.105 Uiso 1 1 calc GR . . . .
H24C H 0.377073 0.657115 0.774802 0.105 Uiso 1 1 calc GR . . . .
C17 C 0.2162(3) 0.4216(3) 0.6996(3) 0.0686(11) Uani 1 1 d . . . . .
H17 H 0.270968 0.378411 0.665490 0.082 Uiso 1 1 calc R . . . .
C3 C 0.2175(3) 0.7172(3) 0.3584(3) 0.0692(11) Uani 1 1 d . . . . .
H3 H 0.157184 0.684512 0.347302 0.083 Uiso 1 1 calc R . . . .
C11 C 0.1385(4) 0.9327(3) 0.8529(3) 0.0857(15) Uani 1 1 d . . . . .
H11 H 0.097710 0.996654 0.855703 0.103 Uiso 1 1 calc R . . . .
C29 C -0.0103(3) 0.6099(4) 0.5656(3) 0.0777(12) Uani 1 1 d . . . . .
H29A H -0.017853 0.608611 0.498093 0.117 Uiso 1 1 calc GR . . . .
H29B H -0.089407 0.598365 0.626840 0.117 Uiso 1 1 calc GR . . . .
H29C H 0.033134 0.548146 0.591634 0.117 Uiso 1 1 calc GR . . . .
C16 C 0.1028(4) 0.3684(3) 0.7754(3) 0.0815(13) Uani 1 1 d . . . . .
C10 C 0.1949(4) 0.8914(4) 0.9238(3) 0.0849(15) Uani 1 1 d . . . . .
C22 C 0.0765(4) 0.9366(3) 0.7008(3) 0.0891(15) Uani 1 1 d . . . . .
H22A H 0.133604 0.991396 0.626391 0.134 Uiso 1 1 calc GR . . . .
H22B H 0.014686 0.976832 0.736452 0.134 Uiso 1 1 calc GR . . . .
H22C H 0.040300 0.875825 0.690064 0.134 Uiso 1 1 calc GR . . . .
C27 C 0.6103(3) 0.8495(4) 0.3435(3) 0.0837(13) Uani 1 1 d . . . . .
H27A H 0.607016 0.765705 0.372692 0.125 Uiso 1 1 calc GR . . . .
H27B H 0.665333 0.883292 0.362956 0.125 Uiso 1 1 calc GR . . . .
H27C H 0.637601 0.880338 0.260234 0.125 Uiso 1 1 calc GR . . . .
C30 C -0.0033(4) 0.8236(4) 0.4842(4) 0.0957(15) Uani 1 1 d . . . . .
H30A H 0.041214 0.897044 0.465157 0.143 Uiso 1 1 calc GR . . . .
H30B H -0.084704 0.816384 0.539871 0.143 Uiso 1 1 calc GR . . . .
H30C H -0.004510 0.820716 0.414706 0.143 Uiso 1 1 calc GR . . . .
C23 C 0.1992(5) 0.9535(4) 0.9979(4) 0.128(2) Uani 1 1 d . . . . .
H23A H 0.190630 0.896902 1.072430 0.191 Uiso 1 1 calc GR . . . .
H23B H 0.134576 0.999718 1.008587 0.191 Uiso 1 1 calc GR . . . .
H23C H 0.275346 1.003866 0.960459 0.191 Uiso 1 1 calc GR . . . .
C26 C 0.4889(5) 1.0089(3) 0.3513(4) 0.118(2) Uani 1 1 d . . . . .
H26A H 0.510202 1.037969 0.268974 0.177 Uiso 1 1 calc GR . . . .
H26B H 0.547306 1.045585 0.365005 0.177 Uiso 1 1 calc GR . . . .
H26C H 0.410226 1.026644 0.390269 0.177 Uiso 1 1 calc GR . . . .
C20 C 0.0651(6) 0.2435(3) 0.8037(4) 0.145(3) Uani 1 1 d . . . . .
H20A H 0.085345 0.194122 0.865728 0.218 Uiso 1 1 calc GR . . . .
H20B H 0.106223 0.225876 0.735831 0.218 Uiso 1 1 calc GR . . . .
H20C H -0.020673 0.229609 0.827759 0.218 Uiso 1 1 calc GR . . . .
P1B P 0.3539(5) 0.6689(2) 0.1716(4) 0.0573(8) Uani 0.5 1 d D U P A 2
C37B C 0.5178(9) 0.7138(7) 0.0877(9) 0.0592(19) Uani 0.5 1 d D U P A 2
C38B C 0.6075(10) 0.6549(11) 0.1181(7) 0.0671(19) Uani 0.5 1 d . U P A 2
H38B H 0.583455 0.587711 0.186527 0.081 Uiso 0.5 1 calc R . P A 2
C39B C 0.7261(9) 0.7516(9) -0.0042(8) 0.0639(17) Uani 0.5 1 d . U P A 1
H39B H 0.791292 0.716517 0.005939 0.077 Uiso 0.5 1 calc R . P A 1
C40B C 0.7414(11) 0.8552(9) -0.0990(8) 0.077(2) Uani 0.5 1 d . U P A 1
H40B H 0.820218 0.886536 -0.154607 0.093 Uiso 0.5 1 calc R . P A 1
C42B C 0.5603(13) 0.8146(10) -0.0101(10) 0.076(2) Uani 0.5 1 d . U P A 2
H42B H 0.505456 0.857294 -0.034531 0.091 Uiso 0.5 1 calc R . P A 2
C41B C 0.6595(10) 0.9096(9) -0.1161(9) 0.087(2) Uani 0.5 1 d . U P A 1
H41B H 0.677844 0.979494 -0.181135 0.104 Uiso 0.5 1 calc R . P A 1
C31B C 0.3463(13) 0.5185(8) 0.2396(10) 0.0497(17) Uani 0.5 1 d . U P A 2
C32B C 0.3665(16) 0.5040(9) 0.1383(11) 0.071(2) Uani 0.5 1 d . U P A 1
H32B H 0.373851 0.546628 0.062811 0.085 Uiso 0.5 1 calc R . P A 1
C33B C 0.3589(14) 0.3892(10) 0.1761(12) 0.082(3) Uani 0.5 1 d . U P A 1
H33B H 0.360276 0.352811 0.126508 0.098 Uiso 0.5 1 calc R . P A 1
C34B C 0.3491(17) 0.3220(14) 0.2839(12) 0.078(3) Uani 0.5 1 d . U P A 1
H34B H 0.345179 0.240744 0.309244 0.094 Uiso 0.5 1 calc R . P A 1
C35B C 0.3452(16) 0.3809(11) 0.3559(11) 0.066(2) Uani 0.5 1 d . U P A 1
H35B H 0.336541 0.338915 0.431949 0.079 Uiso 0.5 1 calc R . P A 1
C36B C 0.3538(12) 0.4967(11) 0.3146(9) 0.0495(18) Uani 0.5 1 d . U P A 1
H36B H 0.352952 0.534096 0.363234 0.059 Uiso 0.5 1 calc R . P A 1
H1 H 0.277(3) 0.883(3) 0.555(3) 0.082(12) Uiso 1 1 d . . . . .
P1A P 0.3663(5) 0.7169(2) 0.1481(4) 0.0573(8) Uani 0.5 1 d D U P A 1
C31A C 0.3637(13) 0.5633(9) 0.2082(10) 0.0497(17) Uani 0.5 1 d . U P A 1
C36A C 0.3290(12) 0.4631(11) 0.3550(9) 0.0495(18) Uani 0.5 1 d . U P A 2
H36A H 0.320886 0.506125 0.400598 0.059 Uiso 0.5 1 calc R . P A 2
C35A C 0.3240(16) 0.3433(11) 0.4007(12) 0.066(2) Uani 0.5 1 d . U P A 2
H35A H 0.312647 0.304257 0.478047 0.079 Uiso 0.5 1 calc R . P A 2
C34A C 0.3355(18) 0.2829(14) 0.3344(11) 0.078(3) Uani 0.5 1 d . U P A 2
H34A H 0.333623 0.201936 0.365980 0.094 Uiso 0.5 1 calc R . P A 2
C33A C 0.3498(14) 0.3357(11) 0.2232(13) 0.082(3) Uani 0.5 1 d . U P A 2
H33A H 0.356428 0.292214 0.178298 0.098 Uiso 0.5 1 calc R . P A 2
C32A C 0.3544(15) 0.4525(9) 0.1786(11) 0.071(2) Uani 0.5 1 d . U P A 2
H32A H 0.363528 0.489282 0.101698 0.085 Uiso 0.5 1 calc R . P A 2
C38A C 0.6065(10) 0.7038(10) 0.0747(7) 0.0671(19) Uani 0.5 1 d . U P A 1
H38A H 0.587577 0.632092 0.137684 0.081 Uiso 0.5 1 calc R . P A 1
C37A C 0.5207(8) 0.7654(8) 0.0559(9) 0.0592(19) Uani 0.5 1 d D U P A 1
C42A C 0.5431(12) 0.8660(9) -0.0391(9) 0.076(2) Uani 0.5 1 d . U P A 1
H42A H 0.480063 0.904197 -0.050943 0.091 Uiso 0.5 1 calc R . P A 1
C41A C 0.6785(12) 0.8540(10) -0.0722(10) 0.087(2) Uani 0.5 1 d . U P A 2
H41A H 0.700866 0.926802 -0.134274 0.104 Uiso 0.5 1 calc R . P A 2
C40A C 0.7685(11) 0.7973(9) -0.0526(8) 0.077(2) Uani 0.5 1 d . U P A 2
H40A H 0.849898 0.824216 -0.102420 0.093 Uiso 0.5 1 calc R . P A 2
C39A C 0.7284(8) 0.6933(8) 0.0503(6) 0.0639(17) Uani 0.5 1 d . U P A 2
H39A H 0.784770 0.650665 0.071993 0.077 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.430(3) . ?
N1 B1 1.402(4) . ?
N1 H1 0.91(4) . ?
C13 C14 1.410(4) . ?
C13 C18 1.408(3) . ?
C13 B1 1.572(4) . ?
C7 C8 1.402(4) . ?
C7 C12 1.410(4) . ?
C7 B1 1.576(4) . ?
C14 C21 1.510(4) . ?
C14 C15 1.372(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.393(4) . ?
C18 C19 1.507(4) . ?
C18 C17 1.376(4) . ?
C8 C9 1.386(4) . ?
C8 C24 1.500(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 C5 1.394(4) . ?
C6 C25 1.508(5) . ?
C2 C28 1.515(4) . ?
C2 C3 1.388(4) . ?
C12 C11 1.401(5) . ?
C12 C22 1.499(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C27 1.521(5) . ?
C25 C26 1.518(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.509(5) . ?
C28 C30 1.529(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(6) . ?
C4 C3 1.384(5) . ?
C4 P1B 1.895(5) . ?
C4 P1A 1.788(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.373(5) . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.369(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 C20 1.513(5) . ?
C10 C23 1.516(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P1B C37B 1.873(9) . ?
P1B C31B 1.768(10) . ?
C37B C38B 1.442(13) . ?
C37B C42B 1.388(12) . ?
C38B H38B 0.9500 . ?
C38B C39A 1.397(13) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.422(14) . ?
C39B C38A 1.425(14) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.269(15) . ?
C42B H42B 0.9500 . ?
C42B C41A 1.363(17) . ?
C41B H41B 0.9500 . ?
C41B C42A 1.382(16) . ?
C31B C36A 1.413(13) . ?
C31B C32A 1.365(17) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.340(14) . ?
C32B C31A 1.412(17) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.375(15) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.43(2) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.349(15) . ?
C36B H36B 0.9500 . ?
C36B C31A 1.356(13) . ?
P1A C31A 1.804(10) . ?
P1A C37A 1.794(9) . ?
C36A H36A 0.9500 . ?
C36A C35A 1.401(15) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.36(2) . ?
C34A H34A 0.9500 . ?
C34A C33A 1.370(16) . ?
C33A H33A 0.9500 . ?
C33A C32A 1.366(15) . ?
C32A H32A 0.9500 . ?
C38A H38A 0.9500 . ?
C38A C37A 1.360(13) . ?
C37A C42A 1.384(12) . ?
C42A H42A 0.9500 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.380(16) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.446(12) . ?
C39A H39A 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
C1 N1 H1 112(2) . . ?
B1 N1 C1 131.0(2) . . ?
B1 N1 H1 116(2) . . ?
C14 C13 B1 120.1(2) . . ?
C18 C13 C14 117.9(2) . . ?
C18 C13 B1 122.1(2) . . ?
C8 C7 C12 117.8(3) . . ?
C8 C7 B1 120.3(2) . . ?
C12 C7 B1 121.8(3) . . ?
C13 C14 C21 121.8(2) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 C21 118.0(3) . . ?
C6 C1 N1 118.5(3) . . ?
C2 C1 N1 120.1(2) . . ?
C2 C1 C6 121.4(3) . . ?
C13 C18 C19 123.3(2) . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 C19 117.1(2) . . ?
C7 C8 C24 121.7(2) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 C24 117.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C6 C25 120.5(2) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C25 121.0(3) . . ?
C1 C2 C28 123.0(3) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C28 119.6(3) . . ?
C7 C12 C22 122.3(3) . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 C22 118.6(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 B1 C13 120.5(2) . . ?
N1 B1 C7 115.5(2) . . ?
C13 B1 C7 124.0(2) . . ?
C6 C25 H25 107.1 . . ?
C6 C25 C27 113.7(2) . . ?
C6 C25 C26 110.8(4) . . ?
C27 C25 H25 107.1 . . ?
C26 C25 H25 107.1 . . ?
C26 C25 C27 110.7(3) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C2 C28 H28 107.5 . . ?
C2 C28 C30 109.7(3) . . ?
C29 C28 C2 113.4(3) . . ?
C29 C28 H28 107.5 . . ?
C29 C28 C30 110.9(3) . . ?
C30 C28 H28 107.5 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 P1B 128.0(3) . . ?
C5 C4 P1A 120.3(3) . . ?
C3 C4 P1B 113.1(3) . . ?
C3 C4 P1A 120.6(3) . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.2(3) . . ?
C16 C17 H17 118.9 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 H3 118.6 . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 H11 118.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C20 120.9(4) . . ?
C17 C16 C20 120.7(4) . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 C23 121.8(5) . . ?
C11 C10 C23 119.8(5) . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37B P1B C4 97.6(5) . . ?
C31B P1B C4 109.4(5) . . ?
C31B P1B C37B 101.0(6) . . ?
C38B C37B P1B 125.6(7) . . ?
C42B C37B P1B 119.2(9) . . ?
C42B C37B C38B 115.2(9) . . ?
C37B C38B H38B 118.9 . . ?
C39A C38B C37B 122.3(8) . . ?
C39A C38B H38B 118.9 . . ?
C40B C39B H39B 122.2 . . ?
C40B C39B C38A 115.6(9) . . ?
C38A C39B H39B 122.2 . . ?
C39B C40B H40B 117.0 . . ?
C41B C40B C39B 125.9(11) . . ?
C41B C40B H40B 117.0 . . ?
C37B C42B H42B 119.1 . . ?
C41A C42B C37B 121.8(11) . . ?
C41A C42B H42B 119.1 . . ?
C40B C41B H41B 120.4 . . ?
C40B C41B C42A 119.2(10) . . ?
C42A C41B H41B 120.4 . . ?
C36A C31B P1B 123.2(10) . . ?
C32A C31B P1B 118.4(9) . . ?
C32A C31B C36A 118.4(10) . . ?
C33B C32B H32B 119.2 . . ?
C33B C32B C31A 121.5(11) . . ?
C31A C32B H32B 119.2 . . ?
C32B C33B H33B 118.7 . . ?
C32B C33B C34B 122.5(13) . . ?
C34B C33B H33B 118.7 . . ?
C33B C34B H34B 121.8 . . ?
C33B C34B C35B 116.5(13) . . ?
C35B C34B H34B 121.8 . . ?
C34B C35B H35B 120.4 . . ?
C36B C35B C34B 119.2(12) . . ?
C36B C35B H35B 120.4 . . ?
C35B C36B H36B 117.8 . . ?
C35B C36B C31A 124.4(12) . . ?
C31A C36B H36B 117.8 . . ?
C4 P1A C31A 96.2(5) . . ?
C4 P1A C37A 109.3(5) . . ?
C37A P1A C31A 101.4(6) . . ?
C32B C31A P1A 116.3(9) . . ?
C36B C31A C32B 115.8(10) . . ?
C36B C31A P1A 127.9(10) . . ?
C31B C36A H36A 120.7 . . ?
C35A C36A C31B 118.7(11) . . ?
C35A C36A H36A 120.7 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A C36A 119.9(12) . . ?
C34A C35A H35A 120.0 . . ?
C35A C34A H34A 119.1 . . ?
C35A C34A C33A 121.8(13) . . ?
C33A C34A H34A 119.1 . . ?
C34A C33A H33A 120.8 . . ?
C32A C33A C34A 118.4(12) . . ?
C32A C33A H33A 120.8 . . ?
C31B C32A C33A 122.8(11) . . ?
C31B C32A H32A 118.6 . . ?
C33A C32A H32A 118.6 . . ?
C39B C38A H38A 121.4 . . ?
C37A C38A C39B 117.1(9) . . ?
C37A C38A H38A 121.4 . . ?
C38A C37A P1A 122.3(8) . . ?
C38A C37A C42A 123.5(9) . . ?
C42A C37A P1A 114.0(8) . . ?
C41B C42A C37A 118.4(10) . . ?
C41B C42A H42A 120.8 . . ?
C37A C42A H42A 120.8 . . ?
C42B C41A H41A 117.2 . . ?
C42B C41A C40A 125.7(11) . . ?
C40A C41A H41A 117.2 . . ?
C41A C40A H40A 122.9 . . ?
C41A C40A C39A 114.2(11) . . ?
C39A C40A H40A 122.9 . . ?
C38B C39A C40A 120.5(9) . . ?
C38B C39A H39A 119.7 . . ?
C40A C39A H39A 119.7 . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1847134'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H39 B Cl3 N Si, C3 H7'
_chemical_formula_sum            'C33 H46 B Cl3 N Si'
_chemical_formula_weight         601.96
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   9.180(3)
_cell_length_b                   13.123(4)
_cell_length_c                   14.146(4)
_cell_angle_alpha                99.984(6)
_cell_angle_beta                 99.791(6)
_cell_angle_gamma                93.044(8)
_cell_volume                     1648.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.358
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0710 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.9005. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.700
_diffrn_reflns_theta_min         1.487
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4737
_reflns_number_total             7616
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         0.831
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0056(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.094
_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)+(0.0737P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C61(H61)
2.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C9P(H9P), C3(H3), C11P(H11P), C5P(H5P), C3P(H3P)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C63(H63A,H63B,H63C), C23(H23A,H23B,H23C), C14(H14A,
 H14B,H14C), C62(H62A,H62B,H62C), C11(H11A,H11B,H11C), C2S(H2SA,H2SB,H2SC)
;
_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
Cl2 Cl 1.05151(9) 0.77693(6) 0.89739(6) 0.0330(2) Uani 1 1 d . . . . .
Si1 Si 0.89896(9) 0.70139(7) 0.95484(6) 0.0226(2) Uani 1 1 d . . . . .
Cl1 Cl 1.01808(11) 0.63098(8) 1.05515(7) 0.0506(3) Uani 1 1 d . . . . .
Cl3 Cl 0.78403(10) 0.80832(9) 1.02501(9) 0.0665(4) Uani 1 1 d . . . . .
N1 N 0.4823(2) 0.38556(17) 0.65024(16) 0.0149(5) Uani 1 1 d . . . . .
H1 H 0.414708 0.414903 0.614525 0.018 Uiso 1 1 calc R . . . .
C6 C 0.7372(3) 0.4655(2) 0.7188(2) 0.0145(6) Uani 1 1 d . . . . .
C1 C 0.5840(3) 0.4588(2) 0.7206(2) 0.0143(6) Uani 1 1 d . . . . .
C21 C 0.3570(3) 0.5213(2) 0.7897(2) 0.0162(6) Uani 1 1 d . . . . .
H21 H 0.314734 0.449139 0.758268 0.019 Uiso 1 1 calc R . . . .
C8P C 0.2060(3) 0.1739(2) 0.5684(2) 0.0163(6) Uani 1 1 d . . . . .
C7P C 0.3237(3) 0.2339(2) 0.5444(2) 0.0158(6) Uani 1 1 d . . . . .
C1P C 0.5798(3) 0.2062(2) 0.6772(2) 0.0161(6) Uani 1 1 d . . . . .
C5 C 0.8282(3) 0.5399(2) 0.7891(2) 0.0173(6) Uani 1 1 d . . . . .
H5 H 0.931721 0.544701 0.788932 0.021 Uiso 1 1 calc R . . . .
C2P C 0.6138(3) 0.2155(2) 0.7793(2) 0.0173(6) Uani 1 1 d . . . . .
C2 C 0.5245(3) 0.5271(2) 0.7905(2) 0.0153(6) Uani 1 1 d . . . . .
C12P C 0.3011(3) 0.2641(2) 0.4528(2) 0.0166(6) Uani 1 1 d . . . . .
C9P C 0.0721(3) 0.1492(2) 0.5025(2) 0.0182(6) Uani 1 1 d . . . . .
H9P H -0.005156 0.108432 0.519054 0.022 Uiso 1 1 calc R . . . .
C6P C 0.6493(3) 0.1291(2) 0.6203(2) 0.0167(6) Uani 1 1 d . . . . .
C4 C 0.7740(3) 0.6082(2) 0.8603(2) 0.0170(6) Uani 1 1 d . . . . .
C10P C 0.0483(3) 0.1823(2) 0.4137(2) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.6197(3) 0.5998(2) 0.8584(2) 0.0175(6) Uani 1 1 d . . . . .
H3 H 0.580033 0.645578 0.905414 0.021 Uiso 1 1 calc R . . . .
C11P C 0.1651(3) 0.2381(2) 0.3893(2) 0.0203(7) Uani 1 1 d . . . . .
H11P H 0.152031 0.259031 0.327591 0.024 Uiso 1 1 calc R . . . .
C61 C 0.8060(3) 0.3985(2) 0.6406(2) 0.0184(6) Uani 1 1 d . . . . .
H61 H 0.727015 0.345025 0.601416 0.022 Uiso 1 1 calc R . . . .
C64 C 0.7871(3) 0.0813(2) 0.7666(2) 0.0218(7) Uani 1 1 d . . . . .
C5P C 0.7490(3) 0.0684(2) 0.6652(2) 0.0215(7) Uani 1 1 d . . . . .
H5P H 0.792364 0.016743 0.625785 0.026 Uiso 1 1 calc R . . . .
C3P C 0.7170(3) 0.1544(2) 0.8220(2) 0.0211(7) Uani 1 1 d . . . . .
H3P H 0.739955 0.163400 0.891129 0.025 Uiso 1 1 calc R . . . .
C22 C 0.2841(3) 0.5958(2) 0.7279(2) 0.0249(7) Uani 1 1 d . . . . .
H22A H 0.176649 0.589428 0.725361 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.305125 0.578641 0.661562 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.323964 0.667238 0.757055 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.4222(3) 0.3242(2) 0.4190(2) 0.0216(7) Uani 1 1 d . . . . .
H15A H 0.393519 0.324704 0.349178 0.032 Uiso 1 1 calc GR . . . .
H15B H 0.515092 0.290942 0.430610 0.032 Uiso 1 1 calc GR . . . .
H15C H 0.436298 0.395669 0.455580 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.5407(3) 0.2892(2) 0.8489(2) 0.0233(7) Uani 1 1 d . . . . .
H10A H 0.511756 0.253082 0.898758 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.452416 0.312866 0.812258 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.610833 0.349264 0.880342 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.6215(3) 0.1133(2) 0.5102(2) 0.0218(7) Uani 1 1 d . . . . .
H12A H 0.666544 0.173395 0.489857 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.514414 0.105700 0.485238 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.665534 0.050469 0.483980 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.2199(3) 0.1409(2) 0.6665(2) 0.0229(7) Uani 1 1 d . . . . .
H13A H 0.131201 0.096653 0.667940 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.229894 0.202544 0.718083 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.307717 0.102081 0.677067 0.034 Uiso 1 1 calc GR . . . .
C63 C 0.9334(3) 0.3416(2) 0.6849(2) 0.0245(7) Uani 1 1 d . . . . .
H63A H 1.013240 0.392342 0.723015 0.037 Uiso 1 1 calc GR . . . .
H63B H 0.970948 0.297606 0.632587 0.037 Uiso 1 1 calc GR . . . .
H63C H 0.897856 0.298332 0.727633 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.3190(3) 0.5438(3) 0.8926(2) 0.0276(7) Uani 1 1 d . . . . .
H23A H 0.375982 0.501645 0.933923 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.212688 0.526454 0.888646 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.344022 0.617534 0.920733 0.041 Uiso 1 1 calc GR . . . .
C14 C -0.1016(3) 0.1614(3) 0.3471(2) 0.0271(7) Uani 1 1 d . . . . .
H14A H -0.161558 0.219712 0.361837 0.041 Uiso 1 1 calc GR . . . .
H14B H -0.152142 0.097578 0.357211 0.041 Uiso 1 1 calc GR . . . .
H14C H -0.088293 0.153376 0.278963 0.041 Uiso 1 1 calc GR . . . .
C62 C 0.8569(3) 0.4648(2) 0.5712(2) 0.0256(7) Uani 1 1 d . . . . .
H62A H 0.772116 0.497117 0.540441 0.038 Uiso 1 1 calc GR . . . .
H62B H 0.898198 0.420615 0.520783 0.038 Uiso 1 1 calc GR . . . .
H62C H 0.933095 0.518893 0.608108 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.8965(3) 0.0149(3) 0.8144(2) 0.0288(8) Uani 1 1 d . . . . .
H11A H 0.996633 0.035329 0.805183 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.869778 -0.058352 0.784632 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.894043 0.024634 0.884379 0.043 Uiso 1 1 calc GR . . . .
B1 B 0.4673(3) 0.2760(2) 0.6260(2) 0.0154(7) Uani 1 1 d . . . . .
C2S C 0.4883(4) 0.8948(3) 0.7769(3) 0.0439(10) Uani 1 1 d . . . . .
H2SA H 0.476555 0.958963 0.750769 0.066 Uiso 1 1 calc GR . . . .
H2SB H 0.428541 0.837033 0.731075 0.066 Uiso 1 1 calc GR . . . .
H2SC H 0.592912 0.880523 0.785887 0.066 Uiso 1 1 calc GR . . . .
C3S C 0.5201(4) 0.9948(3) 0.9506(3) 0.0424(9) Uani 1 1 d . . . . .
H3SA H 0.627486 0.985787 0.957106 0.051 Uiso 1 1 calc R . . . .
H3SB H 0.503550 1.060821 0.927024 0.051 Uiso 1 1 calc R . . . .
C1S C 0.4373(4) 0.9071(3) 0.8735(3) 0.0461(10) Uani 1 1 d . . . . .
H1SA H 0.447888 0.841338 0.898373 0.055 Uiso 1 1 calc R . . . .
H1SB H 0.330482 0.918645 0.862877 0.055 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
Cl2 Si1 2.0306(12) . ?
Si1 Cl1 2.0241(13) . ?
Si1 Cl3 2.0243(13) . ?
Si1 C4 1.834(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.430(3) . ?
N1 B1 1.412(4) . ?
C6 C1 1.409(4) . ?
C6 C5 1.391(4) . ?
C6 C61 1.534(4) . ?
C1 C2 1.416(4) . ?
C21 H21 1.0000 . ?
C21 C2 1.534(4) . ?
C21 C22 1.528(4) . ?
C21 C23 1.537(4) . ?
C8P C7P 1.425(4) . ?
C8P C9P 1.396(4) . ?
C8P C13 1.511(4) . ?
C7P C12P 1.405(4) . ?
C7P B1 1.600(4) . ?
C1P C2P 1.407(4) . ?
C1P C6P 1.428(4) . ?
C1P B1 1.584(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.403(4) . ?
C2P C3P 1.400(4) . ?
C2P C10 1.523(4) . ?
C2 C3 1.381(4) . ?
C12P C11P 1.396(4) . ?
C12P C15 1.518(4) . ?
C9P H9P 0.9500 . ?
C9P C10P 1.386(4) . ?
C6P C5P 1.389(4) . ?
C6P C12 1.511(4) . ?
C4 C3 1.411(4) . ?
C10P C11P 1.392(4) . ?
C10P C14 1.512(4) . ?
C3 H3 0.9500 . ?
C11P H11P 0.9500 . ?
C61 H61 1.0000 . ?
C61 C63 1.525(4) . ?
C61 C62 1.532(4) . ?
C64 C5P 1.396(4) . ?
C64 C3P 1.387(4) . ?
C64 C11 1.514(4) . ?
C5P H5P 0.9500 . ?
C3P H3P 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S C1S 1.504(5) . ?
C3S C3S 1.492(7) 2_677 ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C1S 1.511(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Si1 Cl2 105.34(6) . . ?
Cl1 Si1 Cl3 108.37(7) . . ?
Cl3 Si1 Cl2 108.40(6) . . ?
C4 Si1 Cl2 111.45(10) . . ?
C4 Si1 Cl1 112.09(10) . . ?
C4 Si1 Cl3 110.95(10) . . ?
C1 N1 H1 113.2 . . ?
B1 N1 H1 113.2 . . ?
B1 N1 C1 133.5(2) . . ?
C1 C6 C61 123.1(2) . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C61 119.1(2) . . ?
C6 C1 N1 121.4(2) . . ?
C6 C1 C2 121.1(3) . . ?
C2 C1 N1 117.5(2) . . ?
C2 C21 H21 107.8 . . ?
C2 C21 C23 113.0(2) . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C2 110.0(2) . . ?
C22 C21 C23 110.2(2) . . ?
C23 C21 H21 107.8 . . ?
C7P C8P C13 121.2(3) . . ?
C9P C8P C7P 119.8(3) . . ?
C9P C8P C13 118.9(2) . . ?
C8P C7P B1 119.4(2) . . ?
C12P C7P C8P 118.0(3) . . ?
C12P C7P B1 122.1(2) . . ?
C2P C1P C6P 117.2(3) . . ?
C2P C1P B1 122.2(2) . . ?
C6P C1P B1 120.6(3) . . ?
C6 C5 H5 118.5 . . ?
C6 C5 C4 123.1(3) . . ?
C4 C5 H5 118.5 . . ?
C1P C2P C10 123.0(3) . . ?
C3P C2P C1P 120.5(3) . . ?
C3P C2P C10 116.5(3) . . ?
C1 C2 C21 120.5(2) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 C21 120.6(2) . . ?
C7P C12P C15 121.8(3) . . ?
C11P C12P C7P 120.3(3) . . ?
C11P C12P C15 117.9(3) . . ?
C8P C9P H9P 119.0 . . ?
C10P C9P C8P 122.0(3) . . ?
C10P C9P H9P 119.0 . . ?
C1P C6P C12 121.5(3) . . ?
C5P C6P C1P 120.6(3) . . ?
C5P C6P C12 117.9(3) . . ?
C5 C4 Si1 121.6(2) . . ?
C5 C4 C3 117.3(3) . . ?
C3 C4 Si1 121.1(2) . . ?
C9P C10P C11P 117.9(3) . . ?
C9P C10P C14 120.9(3) . . ?
C11P C10P C14 121.1(3) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C12P C11P H11P 119.1 . . ?
C10P C11P C12P 121.9(3) . . ?
C10P C11P H11P 119.1 . . ?
C6 C61 H61 107.7 . . ?
C63 C61 C6 112.3(2) . . ?
C63 C61 H61 107.7 . . ?
C63 C61 C62 110.8(2) . . ?
C62 C61 C6 110.4(2) . . ?
C62 C61 H61 107.7 . . ?
C5P C64 C11 121.2(3) . . ?
C3P C64 C5P 117.6(3) . . ?
C3P C64 C11 121.2(3) . . ?
C6P C5P C64 121.8(3) . . ?
C6P C5P H5P 119.1 . . ?
C64 C5P H5P 119.1 . . ?
C2P C3P H3P 118.9 . . ?
C64 C3P C2P 122.2(3) . . ?
C64 C3P H3P 118.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12P C15 H15A 109.5 . . ?
C12P C15 H15B 109.5 . . ?
C12P C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2P C10 H10A 109.5 . . ?
C2P C10 H10B 109.5 . . ?
C2P C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6P C12 H12A 109.5 . . ?
C6P C12 H12B 109.5 . . ?
C6P C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8P C13 H13A 109.5 . . ?
C8P C13 H13B 109.5 . . ?
C8P C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10P C14 H14A 109.5 . . ?
C10P C14 H14B 109.5 . . ?
C10P C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C11 H11A 109.5 . . ?
C64 C11 H11B 109.5 . . ?
C64 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 B1 C7P 111.9(2) . . ?
N1 B1 C1P 122.5(3) . . ?
C1P B1 C7P 125.6(2) . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
C3S C3S H3SA 108.2 2_677 . ?
C3S C3S H3SB 108.2 2_677 . ?
C3S C3S C1S 116.3(4) 2_677 . ?
H3SA C3S H3SB 107.4 . . ?
C1S C3S H3SA 108.2 . . ?
C1S C3S H3SB 108.2 . . ?
C2S C1S C3S 114.6(3) . . ?
C2S C1S H1SA 108.6 . . ?
C2S C1S H1SB 108.6 . . ?
C3S C1S H1SA 108.6 . . ?
C3S C1S H1SB 108.6 . . ?
H1SA C1S H1SB 107.6 . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 1847133'
_audit_update_record             
;
2018-09-05 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_6                   
;
PROBLEM: Short Intra XH3 .. XHn H5C ..H1AC 1.73 Ang.
x,y,z = 1_555 Check
RESPONSE:The Cl and Me ligands in the Cl-Si-Me fragment is swapping 
and because of this, one H-atom in a partially ocuupied Cl position 
is in short H...H interaction with a nearby CH3 of isopropyl group.
(For similar Si-C (1.885 (3) Ang)distance see 
Nikonov et al.,Organometallics, 2005, 24 587-602).
;
# end of Validation Reply Form
_audit_creation_date             2018-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H43 B Cl N Si'
_chemical_formula_sum            'C31 H43 B Cl N Si'
_chemical_formula_weight         504.01
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.030(2)
_cell_length_b                   10.4822(13)
_cell_length_c                   16.225(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2896.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0576 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.9659. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50208
_diffrn_reflns_point_group_measured_fraction_full 0.833
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.161
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.559
_reflns_Friedel_fraction_full    0.652
_reflns_Friedel_fraction_max     0.600
_reflns_number_gt                5100
_reflns_number_total             5726
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.206
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1542 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.037
_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)+(0.0474P)²+0.3059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl0A-Si1 \\sim Cl1-Si1
 with sigma of 0.02
 Si1-C1AA \\sim Si1-C0AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl0A) = Uanis(C0AA)
Uanis(C1AA) = Uanis(Cl1)
4. Others
 Sof(Cl0A)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(Cl1)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C4(H4)
5.b Me refined with riding coordinates:
 C1AA(H1AA,H1AB,H1AC)
5.c Aromatic/amide H refined with riding coordinates:
 C3P(H3P), C4P(H4P), C5P(H5P), C9P(H9P), C11P(H11P), C15P(H15P), C17P(H17P)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C5(H5A,
 H5B,H5C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.48518(10) 0.70983(15) 0.49356(11) 0.0208(3) Uani 1 1 d . . . . .
Si1 Si 0.45968(4) 0.83506(5) 0.42623(5) 0.02830(14) Uani 1 1 d D . . . .
C1 C 0.39834(13) 0.4717(2) 0.45990(17) 0.0331(5) Uani 1 1 d . . . . .
H1A H 0.446178 0.504818 0.431262 0.040 Uiso 1 1 calc R . . . .
Cl1 Cl 0.33944(5) 0.85020(11) 0.42879(11) 0.0383(3) Uani 0.846(3) 1 d D . P A 1
B1 B 0.55814(13) 0.6453(2) 0.47901(15) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.44251(15) 0.8714(2) 0.64095(16) 0.0319(5) Uani 1 1 d . . . . .
H4 H 0.489315 0.882842 0.604470 0.038 Uiso 1 1 calc R . . . .
C3 C 0.32901(16) 0.4841(3) 0.40086(19) 0.0432(6) Uani 1 1 d . . . . .
H3A H 0.321800 0.573913 0.385953 0.065 Uiso 1 1 calc GR . . . .
H3B H 0.281331 0.452202 0.427684 0.065 Uiso 1 1 calc GR . . . .
H3C H 0.339381 0.434027 0.351012 0.065 Uiso 1 1 calc GR . . . .
C2 C 0.41258(16) 0.3311(2) 0.4812(2) 0.0484(8) Uani 1 1 d . . . . .
H2A H 0.425607 0.283902 0.430885 0.073 Uiso 1 1 calc GR . . . .
H2B H 0.365043 0.294950 0.505965 0.073 Uiso 1 1 calc GR . . . .
H2C H 0.456204 0.324550 0.520372 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.68416(13) 0.8026(2) 0.54460(14) 0.0264(4) Uani 1 1 d . . . . .
H7A H 0.731671 0.851075 0.558083 0.040 Uiso 1 1 calc GR . . . .
H7B H 0.686232 0.719104 0.571676 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.637866 0.849443 0.563874 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.46983(16) 0.8825(3) 0.73092(17) 0.0401(6) Uani 1 1 d . . . . .
H6A H 0.502555 0.808782 0.744972 0.060 Uiso 1 1 calc GR . . . .
H6B H 0.423944 0.884934 0.767337 0.060 Uiso 1 1 calc GR . . . .
H6C H 0.500412 0.961013 0.737826 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.38558(18) 0.9825(3) 0.62493(19) 0.0474(7) Uani 1 1 d . . . . .
H5A H 0.369323 0.981674 0.566985 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.411852 1.063473 0.637296 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.339271 0.973261 0.660283 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.55601(13) 0.6340(2) 0.28011(15) 0.0298(5) Uani 1 1 d . . . . .
H9A H 0.532625 0.692894 0.240151 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.515121 0.602052 0.317268 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.580097 0.562176 0.250830 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.80076(15) 0.8917(2) 0.26862(16) 0.0369(5) Uani 1 1 d . . . . .
H8A H 0.792150 0.873393 0.210083 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.851843 0.857564 0.285574 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.799900 0.984172 0.277467 0.055 Uiso 1 1 calc GR . . . .
C1P C 0.42497(12) 0.66689(19) 0.55174(14) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.56881(14) 0.6177(2) 0.66953(15) 0.0290(5) Uani 1 1 d . . . . .
H12A H 0.560661 0.695462 0.637075 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.613423 0.629928 0.706857 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.521475 0.599408 0.701776 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.64652(18) 0.1633(2) 0.6516(2) 0.0490(7) Uani 1 1 d . . . . .
H11A H 0.649578 0.178423 0.711148 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.697416 0.132671 0.631561 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.606115 0.099134 0.640269 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.61249(15) 0.4011(2) 0.38924(18) 0.0351(6) Uani 1 1 d . . . . .
H10A H 0.559485 0.409359 0.366348 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.635048 0.319092 0.372472 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.645512 0.470697 0.368619 0.053 Uiso 1 1 calc GR . . . .
H1 H 0.4704(17) 0.802(3) 0.345(2) 0.047(8) Uiso 1 1 d . . . . .
C2P C 0.38490(12) 0.5523(2) 0.53616(16) 0.0280(5) Uani 1 1 d . . . . .
C3P C 0.32709(14) 0.5140(2) 0.59171(17) 0.0373(6) Uani 1 1 d . . . . .
H3P H 0.300028 0.436103 0.582240 0.045 Uiso 1 1 calc R . . . .
C4P C 0.30817(14) 0.5855(3) 0.65965(18) 0.0406(6) Uani 1 1 d . . . . .
H4P H 0.269056 0.556870 0.697067 0.049 Uiso 1 1 calc R . . . .
C5P C 0.34652(14) 0.6994(2) 0.67303(16) 0.0356(5) Uani 1 1 d . . . . .
H5P H 0.332447 0.749657 0.719472 0.043 Uiso 1 1 calc R . . . .
C6P C 0.40501(12) 0.7428(2) 0.62070(14) 0.0280(5) Uani 1 1 d . . . . .
C7P C 0.61819(11) 0.71248(17) 0.41610(13) 0.0198(4) Uani 1 1 d . . . . .
C8P C 0.67912(12) 0.78447(17) 0.45253(12) 0.0206(4) Uani 1 1 d . . . . .
C9P C 0.73623(13) 0.84205(18) 0.40455(13) 0.0227(4) Uani 1 1 d . . . . .
H9P H 0.776091 0.890954 0.430617 0.027 Uiso 1 1 calc R . . . .
C10P C 0.73678(12) 0.83014(19) 0.31897(14) 0.0246(4) Uani 1 1 d . . . . .
C11P C 0.67738(12) 0.76095(19) 0.28327(13) 0.0240(4) Uani 1 1 d . . . . .
H11P H 0.676660 0.752148 0.224995 0.029 Uiso 1 1 calc R . . . .
C12P C 0.61779(12) 0.70285(19) 0.32942(13) 0.0223(4) Uani 1 1 d . . . . .
C13P C 0.58406(11) 0.51744(18) 0.52624(14) 0.0221(4) Uani 1 1 d . . . . .
C14P C 0.60857(12) 0.4074(2) 0.48149(16) 0.0259(5) Uani 1 1 d . . . . .
C15P C 0.62799(14) 0.2953(2) 0.52337(17) 0.0319(5) Uani 1 1 d . . . . .
H15P H 0.643345 0.222601 0.492305 0.038 Uiso 1 1 calc R . . . .
C16P C 0.62568(13) 0.2862(2) 0.60835(18) 0.0339(6) Uani 1 1 d . . . . .
C17P C 0.60596(12) 0.3937(2) 0.65162(16) 0.0301(5) Uani 1 1 d . . . . .
H17P H 0.606218 0.390634 0.710140 0.036 Uiso 1 1 calc R . . . .
C18P C 0.58548(11) 0.50789(19) 0.61259(14) 0.0235(4) Uani 1 1 d . . . . .
C0AA C 0.5034(12) 0.9914(13) 0.4466(12) 0.0455(13) Uani 0.846(3) 1 d D . P A 1
H0AA H 0.483221 1.024763 0.498909 0.068 Uiso 0.846(3) 1 calc GR . P A 1
H0AB H 0.489889 1.050185 0.401902 0.068 Uiso 0.846(3) 1 calc GR . P A 1
H0AC H 0.560658 0.982821 0.450039 0.068 Uiso 0.846(3) 1 calc GR . P A 1
Cl0A Cl 0.5054(16) 1.0029(18) 0.4530(16) 0.0455(13) Uani 0.154(3) 1 d D . P A 2
C1AA C 0.3557(13) 0.866(4) 0.429(3) 0.0383(3) Uani 0.154(3) 1 d D . P A 2
H1AA H 0.343128 0.936163 0.391330 0.057 Uiso 0.154(3) 1 calc R . P A 2
H1AB H 0.326991 0.789424 0.412650 0.057 Uiso 0.154(3) 1 calc R . P A 2
H1AC H 0.340373 0.890271 0.485360 0.057 Uiso 0.154(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 Si1 1.7621(18) . ?
N1 B1 1.434(3) . ?
N1 C1P 1.465(3) . ?
Si1 Cl1 2.0543(11) . ?
Si1 H1 1.38(3) . ?
Si1 C0AA 1.830(12) . ?
Si1 Cl0A 1.972(17) . ?
Si1 C1AA 1.80(2) . ?
C1 H1A 1.0000 . ?
C1 C3 1.526(4) . ?
C1 C2 1.534(4) . ?
C1 C2P 1.515(4) . ?
B1 C7P 1.607(3) . ?
B1 C13P 1.605(3) . ?
C4 H4 1.0000 . ?
C4 C6 1.537(4) . ?
C4 C5 1.538(3) . ?
C4 C6P 1.528(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8P 1.508(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C12P 1.506(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C10P 1.507(3) . ?
C1P C2P 1.404(3) . ?
C1P C6P 1.414(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C18P 1.503(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C16P 1.509(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C14P 1.500(4) . ?
C2P C3P 1.394(3) . ?
C3P H3P 0.9500 . ?
C3P C4P 1.372(4) . ?
C4P H4P 0.9500 . ?
C4P C5P 1.378(4) . ?
C5P H5P 0.9500 . ?
C5P C6P 1.385(3) . ?
C7P C8P 1.413(3) . ?
C7P C12P 1.410(3) . ?
C8P C9P 1.384(3) . ?
C9P H9P 0.9500 . ?
C9P C10P 1.394(3) . ?
C10P C11P 1.373(3) . ?
C11P H11P 0.9500 . ?
C11P C12P 1.400(3) . ?
C13P C14P 1.425(3) . ?
C13P C18P 1.405(3) . ?
C14P C15P 1.398(3) . ?
C15P H15P 0.9500 . ?
C15P C16P 1.383(4) . ?
C16P C17P 1.370(4) . ?
C17P H17P 0.9500 . ?
C17P C18P 1.398(3) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 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 N1 Si1 117.58(14) . . ?
B1 N1 C1P 124.58(16) . . ?
C1P N1 Si1 117.12(13) . . ?
N1 Si1 Cl1 106.90(8) . . ?
N1 Si1 H1 112.0(12) . . ?
N1 Si1 C0AA 117.0(6) . . ?
N1 Si1 Cl0A 115.5(8) . . ?
N1 Si1 C1AA 111.2(14) . . ?
Cl1 Si1 H1 99.8(12) . . ?
C0AA Si1 Cl1 109.5(7) . . ?
C0AA Si1 H1 110.2(13) . . ?
Cl0A Si1 H1 112.5(15) . . ?
C1AA Si1 H1 102(2) . . ?
C1AA Si1 Cl0A 102.7(15) . . ?
C3 C1 H1A 108.0 . . ?
C3 C1 C2 110.2(2) . . ?
C2 C1 H1A 108.0 . . ?
C2P C1 H1A 108.0 . . ?
C2P C1 C3 110.4(2) . . ?
C2P C1 C2 112.1(2) . . ?
N1 B1 C7P 116.67(17) . . ?
N1 B1 C13P 123.59(19) . . ?
C13P B1 C7P 119.61(17) . . ?
C6 C4 H4 108.2 . . ?
C6 C4 C5 107.1(2) . . ?
C5 C4 H4 108.2 . . ?
C6P C4 H4 108.2 . . ?
C6P C4 C6 113.5(2) . . ?
C6P C4 C5 111.6(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8P C7 H7A 109.5 . . ?
C8P C7 H7B 109.5 . . ?
C8P C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12P C9 H9A 109.5 . . ?
C12P C9 H9B 109.5 . . ?
C12P C9 H9C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10P C8 H8A 109.5 . . ?
C10P C8 H8B 109.5 . . ?
C10P C8 H8C 109.5 . . ?
C2P C1P N1 119.1(2) . . ?
C2P C1P C6P 120.4(2) . . ?
C6P C1P N1 120.35(19) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18P C12 H12A 109.5 . . ?
C18P C12 H12B 109.5 . . ?
C18P C12 H12C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16P C11 H11A 109.5 . . ?
C16P C11 H11B 109.5 . . ?
C16P C11 H11C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14P C10 H10A 109.5 . . ?
C14P C10 H10B 109.5 . . ?
C14P C10 H10C 109.5 . . ?
C1P C2P C1 123.4(2) . . ?
C3P C2P C1 118.3(2) . . ?
C3P C2P C1P 118.2(2) . . ?
C2P C3P H3P 119.1 . . ?
C4P C3P C2P 121.9(2) . . ?
C4P C3P H3P 119.1 . . ?
C3P C4P H4P 120.4 . . ?
C3P C4P C5P 119.3(2) . . ?
C5P C4P H4P 120.4 . . ?
C4P C5P H5P 119.1 . . ?
C4P C5P C6P 121.9(2) . . ?
C6P C5P H5P 119.0 . . ?
C1P C6P C4 124.5(2) . . ?
C5P C6P C4 117.3(2) . . ?
C5P C6P C1P 118.2(2) . . ?
C8P C7P B1 115.83(17) . . ?
C12P C7P B1 126.79(18) . . ?
C12P C7P C8P 117.33(18) . . ?
C7P C8P C7 121.57(18) . . ?
C9P C8P C7 117.52(18) . . ?
C9P C8P C7P 120.91(19) . . ?
C8P C9P H9P 119.1 . . ?
C8P C9P C10P 121.7(2) . . ?
C10P C9P H9P 119.1 . . ?
C9P C10P C8 120.4(2) . . ?
C11P C10P C8 122.0(2) . . ?
C11P C10P C9P 117.55(19) . . ?
C10P C11P H11P 118.7 . . ?
C10P C11P C12P 122.5(2) . . ?
C12P C11P H11P 118.7 . . ?
C7P C12P C9 124.6(2) . . ?
C11P C12P C9 115.50(19) . . ?
C11P C12P C7P 119.91(19) . . ?
C14P C13P B1 120.84(19) . . ?
C18P C13P B1 122.70(19) . . ?
C18P C13P C14P 116.45(19) . . ?
C13P C14P C10 123.9(2) . . ?
C15P C14P C10 115.9(2) . . ?
C15P C14P C13P 120.1(2) . . ?
C14P C15P H15P 118.8 . . ?
C16P C15P C14P 122.4(2) . . ?
C16P C15P H15P 118.8 . . ?
C15P C16P C11 121.1(3) . . ?
C17P C16P C11 121.4(3) . . ?
C17P C16P C15P 117.5(2) . . ?
C16P C17P H17P 118.9 . . ?
C16P C17P C18P 122.2(2) . . ?
C18P C17P H17P 118.9 . . ?
C13P C18P C12 123.72(19) . . ?
C17P C18P C12 115.1(2) . . ?
C17P C18P C13P 121.1(2) . . ?
Si1 C0AA H0AA 109.5 . . ?
Si1 C0AA H0AB 109.5 . . ?
Si1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
Si1 C1AA H1AA 109.5 . . ?
Si1 C1AA H1AB 109.5 . . ?
Si1 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1847135'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 B N'
_chemical_formula_sum            'C30 H40 B N'
_chemical_formula_weight         425.44
_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'
N N 0.0061 0.0033 '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                   8.626(8)
_cell_length_b                   21.45(2)
_cell_length_c                   13.699(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.660(16)
_cell_angle_gamma                90
_cell_volume                     2533(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0829 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.9120. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23780
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.622
_diffrn_reflns_theta_min         1.764
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4142
_reflns_number_total             5825
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         0.447
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+1.3799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1I(H1I), C4I(H4I)
2.b Aromatic/amide H refined with riding coordinates:
 C3P(H3P), C4P(H4P), C5P(H5P), C13(H13), C15(H15), N1(H1), C24(H24), C26(H26)
2.c Fitted hexagon refined as free rotating group:
 C1P(C2P,C3P,C4P,C5P,C6P)
2.d Idealised Me refined as rotating group:
 C2I(H2IA,H2IB,H2IC), C3I(H3IA,H3IB,H3IC), C5I(H5IA,H5IB,H5IC), C6I(H6IA,H6IB,
 H6IC), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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
B1 B 0.3187(2) 0.34201(10) 0.23271(15) 0.0177(4) Uani 1 1 d . . . . .
C1I C 0.63273(19) 0.40761(9) 0.33168(13) 0.0193(4) Uani 1 1 d . . . . .
H1I H 0.536899 0.413241 0.289778 0.023 Uiso 1 1 calc R . . . .
C2I C 0.6061(2) 0.44018(10) 0.42858(14) 0.0257(4) Uani 1 1 d . . . . .
H2IA H 0.587262 0.484659 0.416956 0.039 Uiso 1 1 calc GR . . . .
H2IB H 0.697970 0.435094 0.471604 0.039 Uiso 1 1 calc GR . . . .
H2IC H 0.515907 0.421729 0.459507 0.039 Uiso 1 1 calc GR . . . .
C3I C 0.7672(2) 0.43843(10) 0.27900(15) 0.0266(4) Uani 1 1 d . . . . .
H3IA H 0.780939 0.417871 0.215951 0.040 Uiso 1 1 calc GR . . . .
H3IB H 0.862624 0.434450 0.319076 0.040 Uiso 1 1 calc GR . . . .
H3IC H 0.743904 0.482671 0.268295 0.040 Uiso 1 1 calc GR . . . .
C4I C 0.5427(2) 0.18320(9) 0.22498(14) 0.0235(4) Uani 1 1 d . . . . .
H4I H 0.434326 0.198129 0.211823 0.028 Uiso 1 1 calc R . . . .
C5I C 0.6228(3) 0.18163(13) 0.12707(17) 0.0426(6) Uani 1 1 d . . . . .
H5IA H 0.561961 0.155964 0.080813 0.064 Uiso 1 1 calc GR . . . .
H5IB H 0.726790 0.163801 0.136097 0.064 Uiso 1 1 calc GR . . . .
H5IC H 0.630902 0.224130 0.101432 0.064 Uiso 1 1 calc GR . . . .
C6I C 0.5313(3) 0.11842(10) 0.26868(19) 0.0378(5) Uani 1 1 d . . . . .
H6IA H 0.470222 0.091568 0.224280 0.057 Uiso 1 1 calc GR . . . .
H6IB H 0.480620 0.120917 0.331674 0.057 Uiso 1 1 calc GR . . . .
H6IC H 0.635558 0.100939 0.278304 0.057 Uiso 1 1 calc GR . . . .
C1P C 0.58128(10) 0.29362(5) 0.28602(7) 0.0163(4) Uani 1 1 d . . . . .
C2P C 0.66084(12) 0.33757(4) 0.34272(8) 0.0169(4) Uani 1 1 d G . . . .
C3P C 0.78093(11) 0.31891(5) 0.40596(8) 0.0189(4) Uani 1 1 d G . . . .
H3P H 0.835303 0.348951 0.444718 0.023 Uiso 1 1 calc R . . . .
C4P C 0.82148(11) 0.25629(5) 0.41251(8) 0.0220(4) Uani 1 1 d G . . . .
H4P H 0.903556 0.243539 0.455731 0.026 Uiso 1 1 calc R . . . .
C5P C 0.74192(12) 0.21234(4) 0.35580(9) 0.0218(4) Uani 1 1 d G . . . .
H5P H 0.769634 0.169544 0.360276 0.026 Uiso 1 1 calc R . . . .
C6P C 0.62183(12) 0.23100(4) 0.29256(8) 0.0189(4) Uani 1 1 d G . . . .
C1 C 0.2651(2) 0.23896(9) 0.38294(14) 0.0229(4) Uani 1 1 d . . . . .
H1A H 0.242014 0.232006 0.313324 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.196896 0.212903 0.421798 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.373497 0.227980 0.397930 0.034 Uiso 1 1 calc GR . . . .
C2 C 0.0971(2) 0.39086(11) 0.63185(14) 0.0298(5) Uani 1 1 d . . . . .
H2A H 0.069786 0.434987 0.638401 0.045 Uiso 1 1 calc GR . . . .
H2B H 0.179809 0.380356 0.679598 0.045 Uiso 1 1 calc GR . . . .
H2C H 0.005778 0.365067 0.643636 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.2294(2) 0.47053(9) 0.30187(15) 0.0262(4) Uani 1 1 d . . . . .
H3A H 0.334930 0.473004 0.277555 0.039 Uiso 1 1 calc GR . . . .
H3B H 0.205771 0.508785 0.337647 0.039 Uiso 1 1 calc GR . . . .
H3C H 0.155487 0.465759 0.246687 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.4699(2) 0.42067(13) 0.07283(17) 0.0412(6) Uani 1 1 d . . . . .
H4A H 0.493176 0.448540 0.018477 0.062 Uiso 1 1 calc GR . . . .
H4B H 0.535155 0.383356 0.069585 0.062 Uiso 1 1 calc GR . . . .
H4C H 0.490992 0.442282 0.134836 0.062 Uiso 1 1 calc GR . . . .
C5 C -0.0317(2) 0.44184(10) -0.11112(14) 0.0274(4) Uani 1 1 d . . . . .
H5A H 0.012415 0.482581 -0.126966 0.041 Uiso 1 1 calc GR . . . .
H5B H -0.140459 0.447001 -0.093906 0.041 Uiso 1 1 calc GR . . . .
H5C H -0.025578 0.414204 -0.167848 0.041 Uiso 1 1 calc GR . . . .
C6 C -0.0104(2) 0.30498(9) 0.18568(14) 0.0223(4) Uani 1 1 d . . . . .
H6A H -0.118417 0.300040 0.162880 0.034 Uiso 1 1 calc GR . . . .
H6B H -0.007657 0.321482 0.252420 0.034 Uiso 1 1 calc GR . . . .
H6C H 0.041835 0.264412 0.184816 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.21703(18) 0.41543(8) 0.36892(13) 0.0182(4) Uani 1 1 d . . . . .
C13 C 0.16505(19) 0.42608(9) 0.46274(14) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.137361 0.467281 0.480798 0.025 Uiso 1 1 calc R . . . .
C14 C 0.15241(19) 0.37885(9) 0.53032(13) 0.0212(4) Uani 1 1 d . . . . .
C15 C 0.18957(19) 0.31908(9) 0.50108(13) 0.0198(4) Uani 1 1 d . . . . .
H15 H 0.181147 0.285770 0.546327 0.024 Uiso 1 1 calc R . . . .
C16 C 0.23909(18) 0.30628(8) 0.40704(13) 0.0179(4) Uani 1 1 d . . . . .
N1 N 0.45971(16) 0.31154(7) 0.21925(11) 0.0176(3) Uani 1 1 d . . . . .
H1 H 0.476499 0.301569 0.158146 0.021 Uiso 1 1 calc R . . . .
C23 C 0.3011(2) 0.40192(9) 0.06602(14) 0.0226(4) Uani 1 1 d . . . . .
C24 C 0.2146(2) 0.42612(9) -0.01258(13) 0.0218(4) Uani 1 1 d . . . . .
H24 H 0.264751 0.451919 -0.058351 0.026 Uiso 1 1 calc R . . . .
C25 C 0.0578(2) 0.41384(9) -0.02628(13) 0.0212(4) Uani 1 1 d . . . . .
C26 C -0.01137(19) 0.37485(9) 0.04017(13) 0.0196(4) Uani 1 1 d . . . . .
H26 H -0.118274 0.365075 0.031355 0.023 Uiso 1 1 calc R . . . .
C27 C 0.07113(19) 0.34952(8) 0.11955(13) 0.0176(4) Uani 1 1 d . . . . .
C0AA C 0.25742(18) 0.35469(8) 0.33919(13) 0.0172(4) Uani 1 1 d . . . . .
C1AA C 0.22894(19) 0.36451(9) 0.13595(13) 0.0187(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
B1 N1 1.398(3) . ?
B1 C0AA 1.589(3) . ?
B1 C1AA 1.591(3) . ?
C1I H1I 1.0000 . ?
C1I C2I 1.523(3) . ?
C1I C3I 1.533(3) . ?
C1I C2P 1.528(2) . ?
C2I H2IA 0.9800 . ?
C2I H2IB 0.9800 . ?
C2I H2IC 0.9800 . ?
C3I H3IA 0.9800 . ?
C3I H3IB 0.9800 . ?
C3I H3IC 0.9800 . ?
C4I H4I 1.0000 . ?
C4I C5I 1.527(3) . ?
C4I C6I 1.517(3) . ?
C4I C6P 1.529(2) . ?
C5I H5IA 0.9800 . ?
C5I H5IB 0.9800 . ?
C5I H5IC 0.9800 . ?
C6I H6IA 0.9800 . ?
C6I H6IB 0.9800 . ?
C6I H6IC 0.9800 . ?
C1P C2P 1.3900 . ?
C1P C6P 1.3900 . ?
C1P N1 1.4243(18) . ?
C2P C3P 1.3900 . ?
C3P H3P 0.9500 . ?
C3P C4P 1.3900 . ?
C4P H4P 0.9500 . ?
C4P C5P 1.3900 . ?
C5P H5P 0.9500 . ?
C5P C6P 1.3900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C16 1.499(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C14 1.506(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C12 1.502(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C23 1.511(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C25 1.502(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C27 1.505(3) . ?
C12 C13 1.392(3) . ?
C12 C0AA 1.412(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(3) . ?
C16 C0AA 1.406(3) . ?
N1 H1 0.8800 . ?
C23 C24 1.393(3) . ?
C23 C1AA 1.408(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 C26 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 C1AA 1.410(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 B1 C0AA 120.98(16) . . ?
N1 B1 C1AA 115.87(16) . . ?
C0AA B1 C1AA 123.12(16) . . ?
C2I C1I H1I 107.6 . . ?
C2I C1I C3I 110.35(16) . . ?
C2I C1I C2P 113.07(15) . . ?
C3I C1I H1I 107.6 . . ?
C2P C1I H1I 107.6 . . ?
C2P C1I C3I 110.51(14) . . ?
C1I C2I H2IA 109.5 . . ?
C1I C2I H2IB 109.5 . . ?
C1I C2I H2IC 109.5 . . ?
H2IA C2I H2IB 109.5 . . ?
H2IA C2I H2IC 109.5 . . ?
H2IB C2I H2IC 109.5 . . ?
C1I C3I H3IA 109.5 . . ?
C1I C3I H3IB 109.5 . . ?
C1I C3I H3IC 109.5 . . ?
H3IA C3I H3IB 109.5 . . ?
H3IA C3I H3IC 109.5 . . ?
H3IB C3I H3IC 109.5 . . ?
C5I C4I H4I 107.0 . . ?
C5I C4I C6P 109.98(16) . . ?
C6I C4I H4I 107.0 . . ?
C6I C4I C5I 111.28(18) . . ?
C6I C4I C6P 114.10(17) . . ?
C6P C4I H4I 107.0 . . ?
C4I C5I H5IA 109.5 . . ?
C4I C5I H5IB 109.5 . . ?
C4I C5I H5IC 109.5 . . ?
H5IA C5I H5IB 109.5 . . ?
H5IA C5I H5IC 109.5 . . ?
H5IB C5I H5IC 109.5 . . ?
C4I C6I H6IA 109.5 . . ?
C4I C6I H6IB 109.5 . . ?
C4I C6I H6IC 109.5 . . ?
H6IA C6I H6IB 109.5 . . ?
H6IA C6I H6IC 109.5 . . ?
H6IB C6I H6IC 109.5 . . ?
C2P C1P C6P 120.0 . . ?
C2P C1P N1 121.22(10) . . ?
C6P C1P N1 118.77(9) . . ?
C1P C2P C1I 122.47(10) . . ?
C1P C2P C3P 120.0 . . ?
C3P C2P C1I 117.25(9) . . ?
C2P C3P H3P 120.0 . . ?
C4P C3P C2P 120.0 . . ?
C4P C3P H3P 120.0 . . ?
C3P C4P H4P 120.0 . . ?
C3P C4P C5P 120.0 . . ?
C5P C4P H4P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
C6P C5P C4P 120.0 . . ?
C6P C5P H5P 120.0 . . ?
C1P C6P C4I 120.13(11) . . ?
C5P C6P C4I 119.72(11) . . ?
C5P C6P C1P 120.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C1 H1A 109.5 . . ?
C16 C1 H1B 109.5 . . ?
C16 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C2 H2A 109.5 . . ?
C14 C2 H2B 109.5 . . ?
C14 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C3 H3A 109.5 . . ?
C12 C3 H3B 109.5 . . ?
C12 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C4 H4A 109.5 . . ?
C23 C4 H4B 109.5 . . ?
C23 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C25 C5 H5A 109.5 . . ?
C25 C5 H5B 109.5 . . ?
C25 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 C6 H6A 109.5 . . ?
C27 C6 H6B 109.5 . . ?
C27 C6 H6C 109.5 . . ?
C13 C12 C3 117.76(17) . . ?
C13 C12 C0AA 120.43(17) . . ?
C0AA C12 C3 121.81(18) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.22(18) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C2 121.87(19) . . ?
C13 C14 C15 117.58(18) . . ?
C15 C14 C2 120.55(18) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.94(17) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C1 116.38(16) . . ?
C15 C16 C0AA 120.54(18) . . ?
C0AA C16 C1 123.04(17) . . ?
B1 N1 C1P 131.98(15) . . ?
B1 N1 H1 114.0 . . ?
C1P N1 H1 114.0 . . ?
C24 C23 C4 116.27(17) . . ?
C24 C23 C1AA 120.04(17) . . ?
C1AA C23 C4 123.63(17) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.22(17) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C5 120.47(17) . . ?
C26 C25 C5 121.90(17) . . ?
C26 C25 C24 117.63(17) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 121.92(17) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C6 118.72(16) . . ?
C26 C27 C1AA 120.30(17) . . ?
C1AA C27 C6 120.96(16) . . ?
C12 C0AA B1 120.94(16) . . ?
C16 C0AA B1 121.83(17) . . ?
C16 C0AA C12 117.23(17) . . ?
C23 C1AA B1 121.71(16) . . ?
C23 C1AA C27 117.72(16) . . ?
C27 C1AA B1 120.52(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
