# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_tkp180121_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2065467'
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;Senior Research Fellow, Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2021-02-27 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_mo_tkp180121_0ma_a  
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         c        100 %Fit
RESPONSE: The unit-cell volume is consistent with the presence of two molecules in the cell. There are some disordered guest molecules and some disordered solvent molecules present in this unit cell.  Attempts to model the structure in the space group P-1 gave moderately good agreement with the diffraction data and the isotropic displacement parameter and contribution of the two twin components were refined. The corresponding twin law is: (-1 0 0) (0 1 0) (0 0 -1) and (1 0 0) (0 1 0) (0 0 1). Due to presence of disordered guest molecules and twining this alert is arising.
;
_vrf_PLAT113_mo_tkp180121_0ma_a  
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/c Check
RESPONSE: Attempts to refine the structure in the higher symmetry space groups with the additional apparent symmetry was not fruitful due to twining led to models that agreed less with the diffraction data and were abandoned. The twinning has had an adverse effect of the data which is responsible for such alert.
;
_vrf_PLAT910_mo_tkp180121_0ma_a  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: The unit cell is reasonable large due to presence of two molecules and these low angle reflections are probably missing due to the beamstop.
;
# Added during the CSD deposition process: Saturday 27 February 2021 10:02 PM
# end Validation Reply Form

_audit_creation_date             2021-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H61 B N2)'
_chemical_formula_sum            'C96 H122 B2 N4'
_chemical_formula_weight         1353.59
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9680(11)
_cell_length_b                   15.6349(13)
_cell_length_c                   22.5739(17)
_cell_angle_alpha                90.009(3)
_cell_angle_beta                 93.393(2)
_cell_angle_gamma                90.024(3)
_cell_volume                     4921.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1577 before and 0.1063 after correction. The Ratio of minimum to maximum transmission is 0.4612. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50073
_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         25.444
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100.61
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10714
_reflns_number_total             18007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.349
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         18007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.028
_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)+(0.1210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C19(H19), C30(H30), C38(H38), C41(H41), C44(H44), B1(H1), C54(H54),
 C62(H62), C72(H72), C80(H80), C89(H89), C93(H93), B2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C90(H90A,H90B), C91(H91B,H91A),
  C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35),
  C57(H57), C58(H58), C59(H59), C65(H65), C67(H67), C68(H68), C69(H69),
 C70(H70), C75(H75), C76(H76), C77(H77), C84(H84), C85(H85), C86(H86), C87(H87),
  C88(H88)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C)
;
_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
N1 N 0.59269(15) 0.71444(14) 0.41031(9) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.62232(15) 0.64665(14) 0.32941(9) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.42254(18) 0.76812(18) 0.38864(12) 0.0211(6) Uani 1 1 d . . . . .
H1A H 0.3895 0.7883 0.3512 0.025 Uiso 1 1 calc R . . . .
H1B H 0.4434 0.8195 0.4116 0.025 Uiso 1 1 calc R . . . .
C2 C 0.50975(18) 0.72102(18) 0.37317(11) 0.0205(6) Uani 1 1 d . . . . .
C3 C 0.52823(18) 0.67836(17) 0.32211(12) 0.0202(6) Uani 1 1 d . . . . .
C4 C 0.65945(19) 0.66825(18) 0.38335(11) 0.0212(6) Uani 1 1 d . . . . .
C5 C 0.75482(19) 0.64275(18) 0.40849(11) 0.0223(6) Uani 1 1 d . . . . .
C6 C 0.81585(18) 0.69998(19) 0.43947(12) 0.0237(6) Uani 1 1 d . . . . .
H6 H 0.7962 0.7574 0.4453 0.028 Uiso 1 1 calc R . . . .
C7 C 0.9052(2) 0.6727(2) 0.46174(13) 0.0295(7) Uani 1 1 d . . . . .
H7 H 0.9466 0.7116 0.4830 0.035 Uiso 1 1 calc R . . . .
C8 C 0.9348(2) 0.5892(2) 0.45334(13) 0.0322(7) Uani 1 1 d . . . . .
H8 H 0.9966 0.5713 0.4682 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8740(2) 0.5320(2) 0.42336(13) 0.0304(7) Uani 1 1 d . . . . .
H9 H 0.8937 0.4744 0.4180 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7840(2) 0.55884(19) 0.40099(12) 0.0261(7) Uani 1 1 d . . . . .
H10 H 0.7423 0.5194 0.3804 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7182(2) 0.9320(2) 0.39818(14) 0.0340(7) Uani 1 1 d . . . . .
H11A H 0.7418 0.9685 0.4312 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.7159 0.9651 0.3612 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.7613 0.8831 0.3948 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.6170(2) 0.89981(18) 0.40972(12) 0.0257(7) Uani 1 1 d . . . . .
H12 H 0.5950 0.8621 0.3758 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5473(2) 0.97492(19) 0.41154(13) 0.0308(7) Uani 1 1 d . . . . .
H13A H 0.4839 0.9538 0.4209 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.5428 1.0034 0.3728 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.5706 1.0156 0.4421 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.61802(19) 0.84648(18) 0.46639(12) 0.0241(6) Uani 1 1 d . . . . .
C15 C 0.6325(2) 0.8868(2) 0.52087(12) 0.0279(7) Uani 1 1 d . . . . .
H15 H 0.6402 0.9472 0.5222 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6358(2) 0.8408(2) 0.57330(13) 0.0316(7) Uani 1 1 d . . . . .
H16 H 0.6445 0.8698 0.6102 0.038 Uiso 1 1 calc R . . . .
C17 C 0.6265(2) 0.7531(2) 0.57227(13) 0.0287(7) Uani 1 1 d . . . . .
H17 H 0.6295 0.7225 0.6087 0.034 Uiso 1 1 calc R . . . .
C18 C 0.61289(19) 0.70839(18) 0.51939(12) 0.0226(6) Uani 1 1 d . . . . .
C19 C 0.60550(19) 0.61144(18) 0.52101(12) 0.0249(6) Uani 1 1 d . . . . .
H19 H 0.5979 0.5902 0.4792 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5176(2) 0.5828(2) 0.55363(13) 0.0329(7) Uani 1 1 d . . . . .
H20A H 0.5200 0.6085 0.5933 0.049 Uiso 1 1 calc GR . . . .
H20B H 0.5177 0.5203 0.5572 0.049 Uiso 1 1 calc GR . . . .
H20C H 0.4590 0.6012 0.5312 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.6955(2) 0.5711(2) 0.55041(13) 0.0329(7) Uani 1 1 d . . . . .
H21A H 0.7517 0.5896 0.5297 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.6901 0.5086 0.5484 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.7027 0.5890 0.5920 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.60804(18) 0.75693(18) 0.46698(11) 0.0210(6) Uani 1 1 d . . . . .
C23 C 0.46255(19) 0.66591(17) 0.26942(12) 0.0216(6) Uani 1 1 d . . . . .
C24 C 0.4881(2) 0.67926(18) 0.21108(11) 0.0233(6) Uani 1 1 d . . . . .
H24 H 0.5523 0.6941 0.2036 0.028 Uiso 1 1 calc R . . . .
C25 C 0.4205(2) 0.67097(18) 0.16432(12) 0.0257(7) Uani 1 1 d . . . . .
H25 H 0.4383 0.6799 0.1248 0.031 Uiso 1 1 calc R . . . .
C26 C 0.3259(2) 0.64944(19) 0.17488(13) 0.0297(7) Uani 1 1 d . . . . .
H26 H 0.2794 0.6443 0.1426 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3002(2) 0.63561(19) 0.23195(13) 0.0296(7) Uani 1 1 d . . . . .
H27 H 0.2358 0.6210 0.2390 0.035 Uiso 1 1 calc R . . . .
C28 C 0.3678(2) 0.64284(18) 0.27954(12) 0.0260(7) Uani 1 1 d . . . . .
H28 H 0.3498 0.6322 0.3188 0.031 Uiso 1 1 calc R . . . .
C29 C 0.4992(2) 0.4429(2) 0.25369(14) 0.0366(8) Uani 1 1 d . . . . .
H29A H 0.4660 0.4950 0.2397 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.4555 0.4078 0.2758 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.5201 0.4105 0.2196 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.5862(2) 0.46701(19) 0.29402(12) 0.0267(7) Uani 1 1 d . . . . .
H30 H 0.5633 0.4974 0.3295 0.032 Uiso 1 1 calc R . . . .
C31 C 0.6390(2) 0.38528(19) 0.31538(13) 0.0342(8) Uani 1 1 d . . . . .
H31A H 0.6531 0.3501 0.2810 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.5983 0.3529 0.3413 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.6990 0.4008 0.3374 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.6548(2) 0.52611(18) 0.26340(11) 0.0231(6) Uani 1 1 d . . . . .
C33 C 0.7017(2) 0.4959(2) 0.21519(12) 0.0274(7) Uani 1 1 d . . . . .
H33 H 0.6870 0.4402 0.2004 0.033 Uiso 1 1 calc R . . . .
C34 C 0.7688(2) 0.5441(2) 0.18819(12) 0.0292(7) Uani 1 1 d . . . . .
H34 H 0.8001 0.5216 0.1554 0.035 Uiso 1 1 calc R . . . .
C35 C 0.7910(2) 0.6261(2) 0.20884(12) 0.0288(7) Uani 1 1 d . . . . .
H35 H 0.8382 0.6587 0.1903 0.035 Uiso 1 1 calc R . . . .
C36 C 0.67560(18) 0.60925(18) 0.28193(11) 0.0209(6) Uani 1 1 d . . . . .
C37 C 0.74488(19) 0.66134(19) 0.25653(11) 0.0240(6) Uani 1 1 d . . . . .
C38 C 0.7703(2) 0.7515(2) 0.27637(13) 0.0293(7) Uani 1 1 d . . . . .
H38 H 0.7333 0.7646 0.3118 0.035 Uiso 1 1 calc R . . . .
C39 C 0.8772(2) 0.7589(2) 0.29511(14) 0.0386(8) Uani 1 1 d . . . . .
H39A H 0.8945 0.7151 0.3249 0.058 Uiso 1 1 calc GR . . . .
H39B H 0.8904 0.8158 0.3120 0.058 Uiso 1 1 calc GR . . . .
H39C H 0.9152 0.7506 0.2604 0.058 Uiso 1 1 calc GR . . . .
C40 C 0.7420(2) 0.8172(2) 0.22827(14) 0.0356(8) Uani 1 1 d . . . . .
H40A H 0.7804 0.8081 0.1939 0.053 Uiso 1 1 calc GR . . . .
H40B H 0.7536 0.8750 0.2439 0.053 Uiso 1 1 calc GR . . . .
H40C H 0.6738 0.8107 0.2162 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.33654(19) 0.75091(18) 0.49551(12) 0.0241(6) Uani 1 1 d . . . . .
H41 H 0.4014 0.7436 0.5161 0.029 Uiso 1 1 calc R . . . .
C42 C 0.26506(19) 0.6954(2) 0.52810(12) 0.0267(7) Uani 1 1 d . . . . .
H42A H 0.2907 0.6365 0.5315 0.032 Uiso 1 1 calc R . . . .
H42B H 0.2607 0.7181 0.5688 0.032 Uiso 1 1 calc R . . . .
C43 C 0.2091(2) 0.8272(2) 0.39801(12) 0.0296(7) Uani 1 1 d . . . . .
H43A H 0.1419 0.8343 0.3822 0.036 Uiso 1 1 calc R . . . .
H43B H 0.2507 0.8564 0.3703 0.036 Uiso 1 1 calc R . . . .
C44 C 0.23313(19) 0.73219(18) 0.39835(12) 0.0243(6) Uani 1 1 d . . . . .
H44 H 0.2316 0.7125 0.3562 0.029 Uiso 1 1 calc R . . . .
C45 C 0.1611(2) 0.6769(2) 0.43092(12) 0.0293(7) Uani 1 1 d . . . . .
H45A H 0.0956 0.6891 0.4139 0.035 Uiso 1 1 calc R . . . .
H45B H 0.1748 0.6159 0.4234 0.035 Uiso 1 1 calc R . . . .
C46 C 0.1635(2) 0.6916(2) 0.49787(12) 0.0302(7) Uani 1 1 d . . . . .
H46A H 0.1275 0.6448 0.5162 0.036 Uiso 1 1 calc R . . . .
H46B H 0.1300 0.7459 0.5056 0.036 Uiso 1 1 calc R . . . .
C47 C 0.2206(2) 0.8725(2) 0.45856(13) 0.0319(7) Uani 1 1 d . . . . .
H47A H 0.1637 0.8597 0.4813 0.038 Uiso 1 1 calc R . . . .
H47B H 0.2222 0.9351 0.4519 0.038 Uiso 1 1 calc R . . . .
C48 C 0.3116(2) 0.84617(19) 0.49601(12) 0.0283(7) Uani 1 1 d . . . . .
H48A H 0.3665 0.8786 0.4817 0.034 Uiso 1 1 calc R . . . .
H48B H 0.3038 0.8637 0.5376 0.034 Uiso 1 1 calc R . . . .
B1 B 0.3414(2) 0.7156(2) 0.42769(14) 0.0216(7) Uani 1 1 d . . . . .
H1 H 0.3558 0.6530 0.4282 0.026 Uiso 1 1 calc R . . . .
N3 N 0.40767(15) 0.21430(14) 0.08983(9) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.37769(15) 0.14686(14) 0.17076(9) 0.0206(5) Uani 1 1 d . . . . .
C49 C 0.57758(19) 0.26798(18) 0.11128(12) 0.0234(6) Uani 1 1 d . . . . .
H49A H 0.6104 0.2883 0.1487 0.028 Uiso 1 1 calc R . . . .
H49B H 0.5570 0.3193 0.0882 0.028 Uiso 1 1 calc R . . . .
C50 C 0.49021(19) 0.22108(18) 0.12662(11) 0.0205(6) Uani 1 1 d . . . . .
C51 C 0.47200(18) 0.17827(17) 0.17799(11) 0.0201(6) Uani 1 1 d . . . . .
C52 C 0.34020(19) 0.16849(18) 0.11672(11) 0.0214(6) Uani 1 1 d . . . . .
C53 C 0.4530(2) 0.47473(19) 0.08847(13) 0.0307(7) Uani 1 1 d . . . . .
H53A H 0.5164 0.4537 0.0790 0.046 Uiso 1 1 calc GR . . . .
H53B H 0.4577 0.5031 0.1272 0.046 Uiso 1 1 calc GR . . . .
H53C H 0.4296 0.5155 0.0580 0.046 Uiso 1 1 calc GR . . . .
C54 C 0.38308(19) 0.39927(18) 0.09034(12) 0.0250(6) Uani 1 1 d . . . . .
H54 H 0.4050 0.3614 0.1242 0.030 Uiso 1 1 calc R . . . .
C55 C 0.2816(2) 0.4325(2) 0.10208(14) 0.0325(7) Uani 1 1 d . . . . .
H55A H 0.2586 0.4697 0.0693 0.049 Uiso 1 1 calc GR . . . .
H55B H 0.2842 0.4648 0.1393 0.049 Uiso 1 1 calc GR . . . .
H55C H 0.2378 0.3839 0.1050 0.049 Uiso 1 1 calc GR . . . .
C56 C 0.38145(19) 0.34638(18) 0.03359(12) 0.0235(6) Uani 1 1 d . . . . .
C57 C 0.3675(2) 0.38696(19) -0.02112(12) 0.0278(7) Uani 1 1 d . . . . .
H57 H 0.3600 0.4473 -0.0224 0.033 Uiso 1 1 calc R . . . .
C58 C 0.3644(2) 0.3416(2) -0.07311(13) 0.0335(7) Uani 1 1 d . . . . .
H58 H 0.3558 0.3707 -0.1100 0.040 Uiso 1 1 calc R . . . .
C59 C 0.3737(2) 0.25347(19) -0.07226(13) 0.0289(7) Uani 1 1 d . . . . .
H59 H 0.3708 0.2230 -0.1088 0.035 Uiso 1 1 calc R . . . .
C60 C 0.38719(19) 0.20817(19) -0.01921(12) 0.0239(6) Uani 1 1 d . . . . .
C61 C 0.39223(18) 0.25692(18) 0.03280(11) 0.0197(6) Uani 1 1 d . . . . .
C62 C 0.39500(19) 0.11119(18) -0.02099(12) 0.0240(6) Uani 1 1 d . . . . .
H62 H 0.4025 0.0898 0.0208 0.029 Uiso 1 1 calc R . . . .
C63 C 0.3038(2) 0.0713(2) -0.05058(13) 0.0323(7) Uani 1 1 d . . . . .
H63A H 0.2480 0.0894 -0.0293 0.048 Uiso 1 1 calc GR . . . .
H63B H 0.3090 0.0088 -0.0493 0.048 Uiso 1 1 calc GR . . . .
H63C H 0.2960 0.0903 -0.0920 0.048 Uiso 1 1 calc GR . . . .
C64 C 0.4824(2) 0.0822(2) -0.05365(13) 0.0318(7) Uani 1 1 d . . . . .
H64A H 0.4799 0.1078 -0.0933 0.048 Uiso 1 1 calc GR . . . .
H64B H 0.4820 0.0197 -0.0571 0.048 Uiso 1 1 calc GR . . . .
H64C H 0.5411 0.1006 -0.0314 0.048 Uiso 1 1 calc GR . . . .
C65 C 0.18379(19) 0.19977(19) 0.06055(12) 0.0239(6) Uani 1 1 d . . . . .
H65 H 0.2032 0.2572 0.0547 0.029 Uiso 1 1 calc R . . . .
C66 C 0.24519(19) 0.14276(18) 0.09155(11) 0.0214(6) Uani 1 1 d . . . . .
C67 C 0.2161(2) 0.05878(19) 0.09892(12) 0.0259(7) Uani 1 1 d . . . . .
H67 H 0.2581 0.0191 0.1190 0.031 Uiso 1 1 calc R . . . .
C68 C 0.1257(2) 0.0324(2) 0.07698(13) 0.0309(7) Uani 1 1 d . . . . .
H68 H 0.1056 -0.0248 0.0829 0.037 Uiso 1 1 calc R . . . .
C69 C 0.0654(2) 0.0890(2) 0.04676(13) 0.0326(7) Uani 1 1 d . . . . .
H69 H 0.0038 0.0709 0.0317 0.039 Uiso 1 1 calc R . . . .
C70 C 0.0949(2) 0.1725(2) 0.03846(13) 0.0291(7) Uani 1 1 d . . . . .
H70 H 0.0534 0.2114 0.0173 0.035 Uiso 1 1 calc R . . . .
C71 C 0.3615(2) -0.11428(19) 0.18448(13) 0.0342(8) Uani 1 1 d . . . . .
H71A H 0.3488 -0.1503 0.2187 0.051 Uiso 1 1 calc GR . . . .
H71B H 0.4018 -0.1456 0.1578 0.051 Uiso 1 1 calc GR . . . .
H71C H 0.3006 -0.0991 0.1632 0.051 Uiso 1 1 calc GR . . . .
C72 C 0.4133(2) -0.03274(19) 0.20595(13) 0.0286(7) Uani 1 1 d . . . . .
H72 H 0.4364 -0.0022 0.1706 0.034 Uiso 1 1 calc R . . . .
C73 C 0.5005(2) -0.0575(2) 0.24625(14) 0.0367(8) Uani 1 1 d . . . . .
H73A H 0.5341 -0.0056 0.2603 0.055 Uiso 1 1 calc GR . . . .
H73B H 0.5439 -0.0928 0.2240 0.055 Uiso 1 1 calc GR . . . .
H73C H 0.4795 -0.0899 0.2803 0.055 Uiso 1 1 calc GR . . . .
C74 C 0.34581(19) 0.02615(18) 0.23653(12) 0.0230(6) Uani 1 1 d . . . . .
C75 C 0.2978(2) -0.0045(2) 0.28478(12) 0.0298(7) Uani 1 1 d . . . . .
H75 H 0.3116 -0.0605 0.2993 0.036 Uiso 1 1 calc R . . . .
C76 C 0.2310(2) 0.0443(2) 0.31175(12) 0.0301(7) Uani 1 1 d . . . . .
H76 H 0.2001 0.0222 0.3449 0.036 Uiso 1 1 calc R . . . .
C77 C 0.2086(2) 0.1260(2) 0.29076(12) 0.0300(7) Uani 1 1 d . . . . .
H77 H 0.1607 0.1584 0.3088 0.036 Uiso 1 1 calc R . . . .
C78 C 0.25540(19) 0.16104(18) 0.24348(12) 0.0229(6) Uani 1 1 d . . . . .
C79 C 0.32437(19) 0.10925(18) 0.21777(11) 0.0219(6) Uani 1 1 d . . . . .
C80 C 0.2295(2) 0.25143(19) 0.22297(13) 0.0289(7) Uani 1 1 d . . . . .
H80 H 0.2665 0.2645 0.1874 0.035 Uiso 1 1 calc R . . . .
C81 C 0.2577(2) 0.3176(2) 0.27121(14) 0.0364(8) Uani 1 1 d . . . . .
H81A H 0.2249 0.3043 0.3073 0.055 Uiso 1 1 calc GR . . . .
H81B H 0.2389 0.3748 0.2572 0.055 Uiso 1 1 calc GR . . . .
H81C H 0.3272 0.3159 0.2800 0.055 Uiso 1 1 calc GR . . . .
C82 C 0.1223(2) 0.2589(2) 0.20453(14) 0.0370(8) Uani 1 1 d . . . . .
H82A H 0.1043 0.2139 0.1758 0.056 Uiso 1 1 calc GR . . . .
H82B H 0.1095 0.3151 0.1865 0.056 Uiso 1 1 calc GR . . . .
H82C H 0.0848 0.2525 0.2396 0.056 Uiso 1 1 calc GR . . . .
C83 C 0.53733(19) 0.16551(18) 0.23043(12) 0.0219(6) Uani 1 1 d . . . . .
C84 C 0.63163(19) 0.14288(18) 0.22054(12) 0.0253(7) Uani 1 1 d . . . . .
H84 H 0.6497 0.1326 0.1812 0.030 Uiso 1 1 calc R . . . .
C85 C 0.6992(2) 0.13529(19) 0.26791(12) 0.0286(7) Uani 1 1 d . . . . .
H85 H 0.7634 0.1203 0.2608 0.034 Uiso 1 1 calc R . . . .
C86 C 0.6738(2) 0.14938(19) 0.32508(13) 0.0288(7) Uani 1 1 d . . . . .
H86 H 0.7205 0.1443 0.3572 0.035 Uiso 1 1 calc R . . . .
C87 C 0.5796(2) 0.17110(18) 0.33579(12) 0.0251(7) Uani 1 1 d . . . . .
H87 H 0.5617 0.1803 0.3752 0.030 Uiso 1 1 calc R . . . .
C88 C 0.5126(2) 0.17919(18) 0.28885(12) 0.0234(6) Uani 1 1 d . . . . .
H88 H 0.4486 0.1943 0.2963 0.028 Uiso 1 1 calc R . . . .
C89 C 0.66363(19) 0.25101(18) 0.00463(12) 0.0242(6) Uani 1 1 d . . . . .
H89 H 0.5986 0.2438 -0.0158 0.029 Uiso 1 1 calc R . . . .
C90 C 0.7348(2) 0.1956(2) -0.02840(12) 0.0295(7) Uani 1 1 d . . . . .
H90A H 0.7392 0.2186 -0.0690 0.035 Uiso 1 1 calc R . . . .
H90B H 0.7090 0.1367 -0.0321 0.035 Uiso 1 1 calc R . . . .
C91 C 0.8367(2) 0.1916(2) 0.00207(13) 0.0318(7) Uani 1 1 d . . . . .
H91B H 0.8726 0.1449 -0.0162 0.038 Uiso 1 1 calc R . . . .
H91A H 0.8703 0.2459 -0.0056 0.038 Uiso 1 1 calc R . . . .
C92 C 0.8387(2) 0.1769(2) 0.06938(12) 0.0300(7) Uani 1 1 d . . . . .
H92A H 0.9043 0.1889 0.0864 0.036 Uiso 1 1 calc R . . . .
H92B H 0.8249 0.1159 0.0768 0.036 Uiso 1 1 calc R . . . .
C93 C 0.76732(19) 0.23175(19) 0.10218(12) 0.0244(6) Uani 1 1 d . . . . .
H93 H 0.7690 0.2120 0.1444 0.029 Uiso 1 1 calc R . . . .
C94 C 0.7909(2) 0.3277(2) 0.10226(12) 0.0291(7) Uani 1 1 d . . . . .
H94A H 0.8581 0.3352 0.1179 0.035 Uiso 1 1 calc R . . . .
H94B H 0.7493 0.3568 0.1300 0.035 Uiso 1 1 calc R . . . .
C95 C 0.7789(2) 0.3727(2) 0.04165(14) 0.0338(7) Uani 1 1 d . . . . .
H95A H 0.7775 0.4352 0.0483 0.041 Uiso 1 1 calc R . . . .
H95B H 0.8357 0.3598 0.0189 0.041 Uiso 1 1 calc R . . . .
C96 C 0.6887(2) 0.34697(19) 0.00422(13) 0.0289(7) Uani 1 1 d . . . . .
H96A H 0.6967 0.3646 -0.0373 0.035 Uiso 1 1 calc R . . . .
H96B H 0.6337 0.3794 0.0185 0.035 Uiso 1 1 calc R . . . .
B2 B 0.6586(2) 0.2157(2) 0.07279(14) 0.0224(7) Uani 1 1 d . . . . .
H2 H 0.6439 0.1531 0.0723 0.027 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
N1 C2 1.393(3) . ?
N1 C4 1.352(3) . ?
N1 C22 1.446(3) . ?
N2 C3 1.405(3) . ?
N2 C4 1.338(3) . ?
N2 C36 1.463(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.483(4) . ?
C1 B1 1.689(4) . ?
C2 C3 1.369(4) . ?
C3 C23 1.471(4) . ?
C4 C5 1.472(4) . ?
C5 C6 1.395(4) . ?
C5 C10 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.537(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.528(4) . ?
C12 C14 1.526(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.386(4) . ?
C14 C22 1.407(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 C19 1.520(4) . ?
C18 C22 1.404(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.536(4) . ?
C19 C21 1.524(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.401(4) . ?
C23 C28 1.404(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.522(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.538(4) . ?
C30 C32 1.525(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.386(4) . ?
C32 C36 1.391(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C35 H35 0.9500 . ?
C35 C37 1.400(4) . ?
C36 C37 1.412(4) . ?
C37 C38 1.514(4) . ?
C38 H38 1.0000 . ?
C38 C39 1.532(4) . ?
C38 C40 1.530(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.542(4) . ?
C41 C48 1.530(4) . ?
C41 B1 1.633(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C46 1.539(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.524(4) . ?
C43 C47 1.539(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.544(4) . ?
C44 B1 1.636(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.527(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.541(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
B1 H1 1.0000 . ?
N3 C50 1.384(3) . ?
N3 C52 1.355(3) . ?
N3 C61 1.455(3) . ?
N4 C51 1.406(3) . ?
N4 C52 1.342(3) . ?
N4 C79 1.456(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.482(4) . ?
C49 B2 1.679(4) . ?
C50 C51 1.376(4) . ?
C51 C83 1.465(4) . ?
C52 C66 1.468(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.534(4) . ?
C54 H54 1.0000 . ?
C54 C55 1.547(4) . ?
C54 C56 1.524(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.392(4) . ?
C56 C61 1.407(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.370(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(4) . ?
C60 C61 1.398(4) . ?
C60 C62 1.521(4) . ?
C62 H62 1.0000 . ?
C62 C63 1.535(4) . ?
C62 C64 1.531(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.396(4) . ?
C65 C70 1.378(4) . ?
C66 C67 1.387(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.375(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(4) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.530(4) . ?
C72 H72 1.0000 . ?
C72 C73 1.527(4) . ?
C72 C74 1.513(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.398(4) . ?
C74 C79 1.394(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.396(4) . ?
C78 C79 1.410(4) . ?
C78 C80 1.524(4) . ?
C80 H80 1.0000 . ?
C80 C81 1.536(4) . ?
C80 C82 1.535(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.395(4) . ?
C83 C88 1.399(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.376(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.395(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(4) . ?
C88 H88 0.9500 . ?
C89 H89 1.0000 . ?
C89 C90 1.544(4) . ?
C89 C96 1.541(4) . ?
C89 B2 1.640(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.545(4) . ?
C91 H91B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 C92 1.535(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.538(4) . ?
C93 H93 1.0000 . ?
C93 C94 1.536(4) . ?
C93 B2 1.640(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.539(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.529(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
B2 H2 1.0000 . ?

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
C2 N1 C22 124.9(2) . . ?
C4 N1 C2 109.9(2) . . ?
C4 N1 C22 125.0(2) . . ?
C3 N2 C36 124.6(2) . . ?
C4 N2 C3 109.1(2) . . ?
C4 N2 C36 125.5(2) . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C2 C1 B1 117.9(2) . . ?
B1 C1 H1A 107.8 . . ?
B1 C1 H1B 107.8 . . ?
N1 C2 C1 124.1(2) . . ?
C3 C2 N1 106.2(2) . . ?
C3 C2 C1 129.7(2) . . ?
N2 C3 C23 125.6(2) . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 C23 127.2(2) . . ?
N1 C4 C5 127.1(2) . . ?
N2 C4 N1 107.7(2) . . ?
N2 C4 C5 125.1(3) . . ?
C6 C5 C4 122.1(3) . . ?
C10 C5 C4 118.4(2) . . ?
C10 C5 C6 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 120.5(3) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C11 C12 H12 107.9 . . ?
C13 C12 C11 110.3(2) . . ?
C13 C12 H12 107.9 . . ?
C14 C12 C11 111.0(2) . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 111.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 119.2(3) . . ?
C15 C14 C22 117.0(3) . . ?
C22 C14 C12 123.8(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 C22 116.8(3) . . ?
C22 C18 C19 124.0(2) . . ?
C18 C19 H19 108.2 . . ?
C18 C19 C20 111.1(2) . . ?
C18 C19 C21 111.6(2) . . ?
C20 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
C21 C19 C20 109.4(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 N1 117.3(2) . . ?
C18 C22 N1 119.6(2) . . ?
C18 C22 C14 123.1(2) . . ?
C24 C23 C3 124.0(2) . . ?
C24 C23 C28 119.1(2) . . ?
C28 C23 C3 116.8(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C29 C30 H30 108.3 . . ?
C29 C30 C31 109.4(3) . . ?
C29 C30 C32 112.3(2) . . ?
C31 C30 H30 108.3 . . ?
C32 C30 H30 108.3 . . ?
C32 C30 C31 110.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 119.2(3) . . ?
C33 C32 C36 117.1(3) . . ?
C36 C32 C30 123.7(2) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C37 121.1(3) . . ?
C37 C35 H35 119.5 . . ?
C32 C36 N2 119.2(2) . . ?
C32 C36 C37 123.6(3) . . ?
C37 C36 N2 117.2(2) . . ?
C35 C37 C36 116.3(3) . . ?
C35 C37 C38 118.9(3) . . ?
C36 C37 C38 124.8(2) . . ?
C37 C38 H38 107.8 . . ?
C37 C38 C39 111.1(3) . . ?
C37 C38 C40 111.7(2) . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C40 C38 C39 110.6(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41 108.0 . . ?
C42 C41 B1 108.7(2) . . ?
C48 C41 H41 108.0 . . ?
C48 C41 C42 112.9(2) . . ?
C48 C41 B1 111.0(2) . . ?
B1 C41 H41 108.0 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C46 C42 C41 114.6(2) . . ?
C46 C42 H42A 108.6 . . ?
C46 C42 H42B 108.6 . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C44 C43 C47 115.7(2) . . ?
C47 C43 H43A 108.4 . . ?
C47 C43 H43B 108.4 . . ?
C43 C44 H44 107.7 . . ?
C43 C44 C45 113.5(2) . . ?
C43 C44 B1 110.8(2) . . ?
C45 C44 H44 107.7 . . ?
C45 C44 B1 109.3(2) . . ?
B1 C44 H44 107.7 . . ?
C44 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 C44 114.3(2) . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C42 C46 H46A 108.7 . . ?
C42 C46 H46B 108.7 . . ?
C45 C46 C42 114.2(2) . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C43 C47 H47A 108.8 . . ?
C43 C47 H47B 108.8 . . ?
C43 C47 C48 113.8(2) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C41 C48 C47 116.0(2) . . ?
C41 C48 H48A 108.3 . . ?
C41 C48 H48B 108.3 . . ?
C47 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C1 B1 H1 109.9 . . ?
C41 B1 C1 113.1(2) . . ?
C41 B1 C44 103.7(2) . . ?
C41 B1 H1 109.9 . . ?
C44 B1 C1 110.1(2) . . ?
C44 B1 H1 109.9 . . ?
C50 N3 C61 124.8(2) . . ?
C52 N3 C50 110.4(2) . . ?
C52 N3 C61 124.6(2) . . ?
C51 N4 C79 124.9(2) . . ?
C52 N4 C51 109.3(2) . . ?
C52 N4 C79 125.1(2) . . ?
H49A C49 H49B 107.1 . . ?
C50 C49 H49A 107.8 . . ?
C50 C49 H49B 107.8 . . ?
C50 C49 B2 118.0(2) . . ?
B2 C49 H49A 107.8 . . ?
B2 C49 H49B 107.8 . . ?
N3 C50 C49 124.4(2) . . ?
C51 C50 N3 106.2(2) . . ?
C51 C50 C49 129.3(2) . . ?
N4 C51 C83 125.5(2) . . ?
C50 C51 N4 106.9(2) . . ?
C50 C51 C83 127.6(2) . . ?
N3 C52 C66 127.4(2) . . ?
N4 C52 N3 107.2(2) . . ?
N4 C52 C66 125.3(2) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C53 C54 H54 108.0 . . ?
C53 C54 C55 109.8(2) . . ?
C55 C54 H54 108.0 . . ?
C56 C54 C53 111.8(2) . . ?
C56 C54 H54 108.0 . . ?
C56 C54 C55 111.0(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C54 119.5(3) . . ?
C57 C56 C61 116.8(3) . . ?
C61 C56 C54 123.6(2) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.3(3) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.1 . . ?
C58 C59 C60 121.7(3) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C61 116.2(3) . . ?
C59 C60 C62 119.3(2) . . ?
C61 C60 C62 124.4(2) . . ?
C56 C61 N3 117.1(2) . . ?
C60 C61 N3 119.4(2) . . ?
C60 C61 C56 123.5(2) . . ?
C60 C62 H62 108.2 . . ?
C60 C62 C63 110.9(2) . . ?
C60 C62 C64 111.6(2) . . ?
C63 C62 H62 108.2 . . ?
C64 C62 H62 108.2 . . ?
C64 C62 C63 109.6(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65 120.1 . . ?
C70 C65 H65 120.1 . . ?
C70 C65 C66 119.8(3) . . ?
C65 C66 C52 122.2(3) . . ?
C67 C66 C52 118.5(2) . . ?
C67 C66 C65 119.3(2) . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.2(3) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.7(3) . . ?
C70 C69 H69 120.2 . . ?
C65 C70 C69 120.8(3) . . ?
C65 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C71 C72 H72 108.3 . . ?
C73 C72 C71 108.9(2) . . ?
C73 C72 H72 108.3 . . ?
C74 C72 C71 110.8(2) . . ?
C74 C72 H72 108.3 . . ?
C74 C72 C73 112.3(2) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C72 119.2(3) . . ?
C79 C74 C72 123.9(2) . . ?
C79 C74 C75 116.9(3) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 C74 121.6(3) . . ?
C76 C75 H75 119.2 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.3(3) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 120.9(3) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C79 116.9(3) . . ?
C77 C78 C80 118.9(3) . . ?
C79 C78 C80 124.3(2) . . ?
C74 C79 N4 119.2(2) . . ?
C74 C79 C78 123.4(2) . . ?
C78 C79 N4 117.4(2) . . ?
C78 C80 H80 108.0 . . ?
C78 C80 C81 111.3(2) . . ?
C78 C80 C82 111.3(2) . . ?
C81 C80 H80 108.0 . . ?
C82 C80 H80 108.0 . . ?
C82 C80 C81 110.2(3) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 C51 117.0(2) . . ?
C84 C83 C88 118.5(2) . . ?
C88 C83 C51 124.3(2) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.2(3) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.5(3) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0(3) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.6(3) . . ?
C88 C87 H87 120.2 . . ?
C83 C88 H88 119.4 . . ?
C87 C88 C83 121.1(3) . . ?
C87 C88 H88 119.4 . . ?
C90 C89 H89 107.9 . . ?
C90 C89 B2 109.2(2) . . ?
C96 C89 H89 107.9 . . ?
C96 C89 C90 113.0(2) . . ?
C96 C89 B2 110.8(2) . . ?
B2 C89 H89 107.9 . . ?
C89 C90 H90A 108.7 . . ?
C89 C90 H90B 108.7 . . ?
C89 C90 C91 114.2(2) . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 H90A 108.7 . . ?
C91 C90 H90B 108.7 . . ?
C90 C91 H91B 108.7 . . ?
C90 C91 H91A 108.7 . . ?
H91B C91 H91A 107.6 . . ?
C92 C91 C90 114.2(2) . . ?
C92 C91 H91B 108.7 . . ?
C92 C91 H91A 108.7 . . ?
C91 C92 H92A 108.6 . . ?
C91 C92 H92B 108.6 . . ?
C91 C92 C93 114.7(2) . . ?
H92A C92 H92B 107.6 . . ?
C93 C92 H92A 108.6 . . ?
C93 C92 H92B 108.6 . . ?
C92 C93 H93 107.9 . . ?
C92 C93 B2 109.4(2) . . ?
C94 C93 C92 113.6(2) . . ?
C94 C93 H93 107.9 . . ?
C94 C93 B2 110.0(2) . . ?
B2 C93 H93 107.9 . . ?
C93 C94 H94A 108.4 . . ?
C93 C94 H94B 108.4 . . ?
C93 C94 C95 115.7(2) . . ?
H94A C94 H94B 107.4 . . ?
C95 C94 H94A 108.4 . . ?
C95 C94 H94B 108.4 . . ?
C94 C95 H95A 108.6 . . ?
C94 C95 H95B 108.6 . . ?
H95A C95 H95B 107.6 . . ?
C96 C95 C94 114.5(2) . . ?
C96 C95 H95A 108.6 . . ?
C96 C95 H95B 108.6 . . ?
C89 C96 H96A 108.4 . . ?
C89 C96 H96B 108.4 . . ?
C95 C96 C89 115.6(2) . . ?
C95 C96 H96A 108.4 . . ?
C95 C96 H96B 108.4 . . ?
H96A C96 H96B 107.4 . . ?
C49 B2 H2 109.8 . . ?
C89 B2 C49 112.9(2) . . ?
C89 B2 C93 103.8(2) . . ?
C89 B2 H2 109.8 . . ?
C93 B2 C49 110.7(2) . . ?
C93 B2 H2 109.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.974 -0.322 1419.3 267.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
