# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mo_GK_6BHGaTi_0m
_database_code_depnum_ccdc_archive 'CCDC 2493687'
loop_
_audit_author_name
_audit_author_address
'Rajesh G. Gonnade'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 B N2 O6'
_chemical_formula_sum            'C36 H50 B N2 O6'
_chemical_formula_weight         617.59
_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'
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'
B B 0.0013 0.0007 '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                   10.3991(7)
_cell_length_b                   19.8483(16)
_cell_length_c                   17.3803(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.656(3)
_cell_angle_gamma                90
_cell_volume                     3500.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.303
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            131473
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.303
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9705
_reflns_number_total             11392
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.120
_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)+(0.0648P)²+1.5376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1540
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C28(H28), C29(H29), B1(H1)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
1.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
1.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.97995(9) 0.66494(5) 0.16059(5) 0.02385(18) Uani 1 1 d . . . . .
O2 O 0.81501(10) 0.73480(5) 0.10587(5) 0.0270(2) Uani 1 1 d . . . . .
O3 O 0.93561(12) 0.81294(5) 0.39401(6) 0.0331(2) Uani 1 1 d . . . . .
O4 O 0.91420(13) 0.89966(5) 0.30962(7) 0.0364(3) Uani 1 1 d . . . . .
N1 N 0.62034(10) 0.72183(5) 0.38186(6) 0.01825(19) Uani 1 1 d . . . . .
N2 N 0.79907(9) 0.66089(5) 0.40222(5) 0.01523(17) Uani 1 1 d . . . . .
C1 C 0.72435(11) 0.70408(5) 0.35261(6) 0.01524(19) Uani 1 1 d . . . . .
C2 C 0.74550(11) 0.64723(6) 0.47274(7) 0.0184(2) Uani 1 1 d . . . . .
H2A H 0.807509 0.662088 0.521440 0.022 Uiso 1 1 calc R U . . .
H2B H 0.726484 0.598682 0.477173 0.022 Uiso 1 1 calc R U . . .
C3 C 0.61911(12) 0.68883(7) 0.45766(7) 0.0230(2) Uani 1 1 d . . . . .
H3A H 0.540592 0.659708 0.453470 0.028 Uiso 1 1 calc R U . . .
H3B H 0.620828 0.722424 0.499970 0.028 Uiso 1 1 calc R U . . .
C4 C 0.50418(11) 0.75855(6) 0.34428(7) 0.0185(2) Uani 1 1 d . . . . .
C5 C 0.49076(13) 0.82569(6) 0.36642(7) 0.0226(2) Uani 1 1 d . . . . .
C6 C 0.36965(14) 0.85749(7) 0.33791(8) 0.0264(3) Uani 1 1 d . . . . .
H6 H 0.358467 0.903022 0.351987 0.032 Uiso 1 1 calc R U . . .
C7 C 0.26584(13) 0.82404(7) 0.28966(8) 0.0262(3) Uani 1 1 d . . . . .
H7 H 0.184153 0.846441 0.271254 0.031 Uiso 1 1 calc R U . . .
C8 C 0.28125(12) 0.75773(7) 0.26819(8) 0.0232(2) Uani 1 1 d . . . . .
H8 H 0.209725 0.735123 0.234784 0.028 Uiso 1 1 calc R U . . .
C9 C 0.40019(12) 0.72362(6) 0.29488(7) 0.0199(2) Uani 1 1 d . . . . .
C10 C 0.60010(15) 0.86346(8) 0.42167(9) 0.0346(3) Uani 1 1 d . . . . .
H10 H 0.680720 0.834484 0.431755 0.042 Uiso 1 1 calc R U . . .
C11 C 0.63280(18) 0.92931(9) 0.38443(15) 0.0538(5) Uani 1 1 d . . . . .
H11A H 0.661223 0.919411 0.335467 0.081 Uiso 1 1 calc R U . . .
H11B H 0.703769 0.952637 0.421180 0.081 Uiso 1 1 calc R U . . .
H11C H 0.554346 0.958092 0.372779 0.081 Uiso 1 1 calc R U . . .
C12 C 0.5621(2) 0.87653(12) 0.50100(11) 0.0594(6) Uani 1 1 d . . . . .
H12A H 0.484007 0.905549 0.492616 0.089 Uiso 1 1 calc R U . . .
H12B H 0.635400 0.898771 0.537100 0.089 Uiso 1 1 calc R U . . .
H12C H 0.542594 0.833584 0.523841 0.089 Uiso 1 1 calc R U . . .
C13 C 0.40977(12) 0.65011(6) 0.27204(8) 0.0242(2) Uani 1 1 d . . . . .
H13 H 0.501059 0.634141 0.295742 0.029 Uiso 1 1 calc R U . . .
C14 C 0.31331(15) 0.60672(8) 0.30551(11) 0.0357(3) Uani 1 1 d . . . . .
H14A H 0.330645 0.612308 0.362887 0.054 Uiso 1 1 calc R U . . .
H14B H 0.324720 0.559287 0.292828 0.054 Uiso 1 1 calc R U . . .
H14C H 0.222797 0.620770 0.282260 0.054 Uiso 1 1 calc R U . . .
C15 C 0.38634(16) 0.64111(8) 0.18264(9) 0.0333(3) Uani 1 1 d . . . . .
H15A H 0.298851 0.658414 0.157755 0.050 Uiso 1 1 calc R U . . .
H15B H 0.391503 0.593165 0.170203 0.050 Uiso 1 1 calc R U . . .
H15C H 0.453660 0.665989 0.162698 0.050 Uiso 1 1 calc R U . . .
C16 C 0.90317(11) 0.61730(5) 0.38953(7) 0.01606(19) Uani 1 1 d . . . . .
C17 C 0.87327(11) 0.56404(6) 0.33507(7) 0.0177(2) Uani 1 1 d . . . . .
C18 C 0.97117(12) 0.51614(6) 0.33422(8) 0.0226(2) Uani 1 1 d . . . . .
H18 H 0.954044 0.480176 0.297323 0.027 Uiso 1 1 calc R U . . .
C19 C 1.09288(12) 0.51998(7) 0.38609(9) 0.0263(3) Uani 1 1 d . . . . .
H19 H 1.157189 0.486047 0.385755 0.032 Uiso 1 1 calc R U . . .
C20 C 1.12056(12) 0.57324(7) 0.43831(8) 0.0243(2) Uani 1 1 d . . . . .
H20 H 1.204438 0.575636 0.473431 0.029 Uiso 1 1 calc R U . . .
C21 C 1.02756(11) 0.62364(6) 0.44046(7) 0.0191(2) Uani 1 1 d . . . . .
C22 C 0.73857(12) 0.55557(6) 0.28112(7) 0.0197(2) Uani 1 1 d . . . . .
H22 H 0.690706 0.599358 0.280213 0.024 Uiso 1 1 calc R U . . .
C23 C 0.65913(13) 0.50201(7) 0.31363(8) 0.0277(3) Uani 1 1 d . . . . .
H23A H 0.702708 0.458189 0.314030 0.041 Uiso 1 1 calc R U . . .
H23B H 0.570166 0.499452 0.280206 0.041 Uiso 1 1 calc R U . . .
H23C H 0.653584 0.514038 0.367491 0.041 Uiso 1 1 calc R U . . .
C24 C 0.74618(15) 0.53899(8) 0.19639(8) 0.0293(3) Uani 1 1 d . . . . .
H24A H 0.798958 0.573314 0.176979 0.044 Uiso 1 1 calc R U . . .
H24B H 0.657112 0.538284 0.162927 0.044 Uiso 1 1 calc R U . . .
H24C H 0.787361 0.494733 0.194929 0.044 Uiso 1 1 calc R U . . .
C25 C 1.06350(12) 0.68323(6) 0.49571(7) 0.0214(2) Uani 1 1 d . . . . .
H25 H 0.986083 0.714370 0.487206 0.026 Uiso 1 1 calc R U . . .
C26 C 1.18048(13) 0.72188(7) 0.47643(9) 0.0295(3) Uani 1 1 d . . . . .
H26A H 1.257506 0.692174 0.483979 0.044 Uiso 1 1 calc R U . . .
H26B H 1.200891 0.760931 0.511489 0.044 Uiso 1 1 calc R U . . .
H26C H 1.157691 0.737206 0.421517 0.044 Uiso 1 1 calc R U . . .
C27 C 1.09390(14) 0.66101(8) 0.58217(8) 0.0287(3) Uani 1 1 d . . . . .
H27A H 1.018065 0.636597 0.593252 0.043 Uiso 1 1 calc R U . . .
H27B H 1.111814 0.700749 0.616304 0.043 Uiso 1 1 calc R U . . .
H27C H 1.171283 0.631461 0.592287 0.043 Uiso 1 1 calc R U . . .
C28 C 0.88431(11) 0.72820(6) 0.24654(7) 0.0186(2) Uani 1 1 d . . . . .
H28 H 0.960627 0.712477 0.288214 0.022 Uiso 1 1 calc R U . . .
C29 C 0.82348(12) 0.79673(6) 0.25957(7) 0.0204(2) Uani 1 1 d . . . . .
H29 H 0.789301 0.823992 0.211001 0.025 Uiso 1 1 calc R U . . .
C30 C 0.88665(12) 0.71210(6) 0.16472(7) 0.0198(2) Uani 1 1 d . . . . .
C31 C 0.98122(15) 0.64173(8) 0.08228(9) 0.0309(3) Uani 1 1 d . . . . .
H31A H 0.895395 0.621997 0.058326 0.046 Uiso 1 1 calc R U . . .
H31B H 1.050198 0.607606 0.085024 0.046 Uiso 1 1 calc R U . . .
H31C H 0.998933 0.679770 0.050180 0.046 Uiso 1 1 calc R U . . .
C32 C 0.89550(13) 0.83424(6) 0.32816(8) 0.0240(2) Uani 1 1 d . . . . .
C33 C 0.9839(2) 0.93979(9) 0.37421(11) 0.0475(5) Uani 1 1 d . . . . .
H33A H 0.936247 0.939083 0.417025 0.071 Uiso 1 1 calc R U . . .
H33B H 0.990269 0.986284 0.356446 0.071 Uiso 1 1 calc R U . . .
H33C H 1.072580 0.921385 0.393241 0.071 Uiso 1 1 calc R U . . .
B1 B 0.74208(13) 0.72942(6) 0.26876(7) 0.0173(2) Uani 1 1 d . . . . .
H1 H 0.665883 0.719932 0.223929 0.021 Uiso 1 1 calc R U . . .
O5 O 0.55013(9) 0.38177(4) 0.41955(5) 0.02226(18) Uani 1 1 d . . . . .
O6 O 0.35457(11) 0.42791(6) 0.36488(7) 0.0409(3) Uani 1 1 d . . . . .
C34 C 0.48972(12) 0.47864(6) 0.47517(7) 0.0217(2) Uani 1 1 d . . . . .
C35 C 0.45602(12) 0.42743(6) 0.41337(7) 0.0202(2) Uani 1 1 d . . . . .
C36 C 0.52137(14) 0.32788(7) 0.36125(8) 0.0263(3) Uani 1 1 d . . . . .
H36A H 0.441971 0.303748 0.367301 0.040 Uiso 1 1 calc R U . . .
H36B H 0.595886 0.296512 0.369139 0.040 Uiso 1 1 calc R U . . .
H36C H 0.506942 0.347185 0.308150 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C30 1.3613(15) . ?
O1 C31 1.4397(16) . ?
O2 C30 1.2126(15) . ?
O3 C32 1.2054(16) . ?
O4 C32 1.3622(16) . ?
O4 C33 1.436(2) . ?
N1 C1 1.3392(14) . ?
N1 C3 1.4738(15) . ?
N1 C4 1.4391(14) . ?
N2 C1 1.3374(13) . ?
N2 C2 1.4782(14) . ?
N2 C16 1.4401(14) . ?
C1 B1 1.5900(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5254(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.4025(17) . ?
C4 C9 1.4072(17) . ?
C5 C6 1.3988(17) . ?
C5 C10 1.5161(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3868(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3972(16) . ?
C9 C13 1.5210(18) . ?
C10 H10 1.0000 . ?
C10 C11 1.529(3) . ?
C10 C12 1.537(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5305(19) . ?
C13 C15 1.529(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4075(16) . ?
C16 C21 1.4039(15) . ?
C17 C18 1.3954(16) . ?
C17 C22 1.5146(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3859(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3818(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3977(16) . ?
C21 C25 1.5176(17) . ?
C22 H22 1.0000 . ?
C22 C23 1.5286(17) . ?
C22 C24 1.5277(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.5360(18) . ?
C25 C27 1.5311(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.5377(17) . ?
C28 C30 1.4629(16) . ?
C28 B1 1.6086(17) . ?
C29 H29 1.0000 . ?
C29 C32 1.4646(18) . ?
C29 B1 1.6083(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B1 H1 1.0000 . ?
O5 C35 1.3207(15) . ?
O5 C36 1.4585(14) . ?
O6 C35 1.1974(16) . ?
C34 C34 1.195(2) 3_666 ?
C34 C35 1.4646(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C30 O1 C31 115.10(10) . . ?
C32 O4 C33 114.67(13) . . ?
C1 N1 C3 112.85(9) . . ?
C1 N1 C4 128.93(10) . . ?
C4 N1 C3 117.39(9) . . ?
C1 N2 C2 112.39(9) . . ?
C1 N2 C16 129.52(9) . . ?
C16 N2 C2 116.70(9) . . ?
N1 C1 B1 122.02(9) . . ?
N2 C1 N1 109.11(9) . . ?
N2 C1 B1 128.75(10) . . ?
N2 C2 H2A 111.2 . . ?
N2 C2 H2B 111.2 . . ?
N2 C2 C3 103.02(9) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N1 C3 C2 102.62(9) . . ?
N1 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 N1 118.73(11) . . ?
C5 C4 C9 121.75(11) . . ?
C9 C4 N1 118.94(10) . . ?
C4 C5 C10 122.53(11) . . ?
C6 C5 C4 117.88(12) . . ?
C6 C5 C10 119.56(11) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.38(12) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.86(11) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.11(12) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 123.12(10) . . ?
C8 C9 C4 118.02(11) . . ?
C8 C9 C13 118.82(11) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 111.10(13) . . ?
C5 C10 C12 110.30(15) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 111.11(16) . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 110.78(11) . . ?
C9 C13 C15 111.85(11) . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C15 C13 C14 110.40(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.43(10) . . ?
C21 C16 N2 117.99(10) . . ?
C21 C16 C17 121.92(10) . . ?
C16 C17 C22 122.54(10) . . ?
C18 C17 C16 117.68(11) . . ?
C18 C17 C22 119.71(11) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.34(12) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.89(11) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.30(11) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.28(10) . . ?
C20 C21 C16 117.79(11) . . ?
C20 C21 C25 119.92(11) . . ?
C17 C22 H22 107.6 . . ?
C17 C22 C23 110.47(10) . . ?
C17 C22 C24 112.61(10) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 110.66(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 110.38(11) . . ?
C21 C25 C27 111.46(10) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 110.79(11) . . ?
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 . . ?
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 . . ?
C29 C28 H28 117.1 . . ?
C29 C28 B1 61.43(8) . . ?
C30 C28 H28 117.1 . . ?
C30 C28 C29 115.56(10) . . ?
C30 C28 B1 116.66(10) . . ?
B1 C28 H28 117.1 . . ?
C28 C29 H29 115.8 . . ?
C28 C29 B1 61.46(8) . . ?
C32 C29 C28 114.58(10) . . ?
C32 C29 H29 115.8 . . ?
C32 C29 B1 121.85(10) . . ?
B1 C29 H29 115.8 . . ?
O1 C30 C28 111.43(10) . . ?
O2 C30 O1 121.62(11) . . ?
O2 C30 C28 126.93(11) . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 O4 121.42(12) . . ?
O3 C32 C29 127.12(12) . . ?
O4 C32 C29 111.46(11) . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 B1 C28 120.84(10) . . ?
C1 B1 C29 121.54(10) . . ?
C1 B1 H1 115.0 . . ?
C28 B1 H1 115.0 . . ?
C29 B1 C28 57.11(7) . . ?
C29 B1 H1 115.0 . . ?
C35 O5 C36 114.28(10) . . ?
C34 C34 C35 176.50(18) 3_666 . ?
O5 C35 C34 111.26(10) . . ?
O6 C35 O5 125.85(12) . . ?
O6 C35 C34 122.89(12) . . ?
O5 C36 H36A 109.5 . . ?
O5 C36 H36B 109.5 . . ?
O5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 B1 C28 160.18(11) . . . . ?
N1 C1 B1 C29 92.24(14) . . . . ?
N1 C4 C5 C6 -170.99(11) . . . . ?
N1 C4 C5 C10 6.87(18) . . . . ?
N1 C4 C9 C8 170.85(10) . . . . ?
N1 C4 C9 C13 -6.71(17) . . . . ?
N2 C1 B1 C28 -24.23(18) . . . . ?
N2 C1 B1 C29 -92.17(15) . . . . ?
N2 C2 C3 N1 -1.55(12) . . . . ?
N2 C16 C17 C18 -169.12(10) . . . . ?
N2 C16 C17 C22 8.00(16) . . . . ?
N2 C16 C21 C20 167.66(10) . . . . ?
N2 C16 C21 C25 -13.33(16) . . . . ?
C1 N1 C3 C2 1.31(14) . . . . ?
C1 N1 C4 C5 -106.11(14) . . . . ?
C1 N1 C4 C9 82.52(16) . . . . ?
C1 N2 C2 C3 1.46(13) . . . . ?
C1 N2 C16 C17 -65.70(15) . . . . ?
C1 N2 C16 C21 123.44(13) . . . . ?
C2 N2 C1 N1 -0.70(13) . . . . ?
C2 N2 C1 B1 -176.75(11) . . . . ?
C2 N2 C16 C17 99.70(12) . . . . ?
C2 N2 C16 C21 -71.16(13) . . . . ?
C3 N1 C1 N2 -0.45(14) . . . . ?
C3 N1 C1 B1 175.92(10) . . . . ?
C3 N1 C4 C5 85.22(14) . . . . ?
C3 N1 C4 C9 -86.15(14) . . . . ?
C4 N1 C1 N2 -169.53(11) . . . . ?
C4 N1 C1 B1 6.84(18) . . . . ?
C4 N1 C3 C2 171.76(10) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C4 C5 C10 C11 125.58(15) . . . . ?
C4 C5 C10 C12 -110.77(15) . . . . ?
C4 C9 C13 C14 115.05(13) . . . . ?
C4 C9 C13 C15 -121.31(13) . . . . ?
C5 C4 C9 C8 -0.25(17) . . . . ?
C5 C4 C9 C13 -177.81(11) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C6 C5 C10 C11 -56.60(19) . . . . ?
C6 C5 C10 C12 67.05(18) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 C8 C9 C4 0.00(18) . . . . ?
C7 C8 C9 C13 177.67(12) . . . . ?
C8 C9 C13 C14 -62.49(15) . . . . ?
C8 C9 C13 C15 61.14(15) . . . . ?
C9 C4 C5 C6 0.13(18) . . . . ?
C9 C4 C5 C10 177.98(13) . . . . ?
C10 C5 C6 C7 -177.68(14) . . . . ?
C16 N2 C1 N1 165.21(11) . . . . ?
C16 N2 C1 B1 -10.84(19) . . . . ?
C16 N2 C2 C3 -166.40(10) . . . . ?
C16 C17 C18 C19 1.20(18) . . . . ?
C16 C17 C22 C23 -100.46(13) . . . . ?
C16 C17 C22 C24 135.25(12) . . . . ?
C16 C21 C25 C26 -119.11(12) . . . . ?
C16 C21 C25 C27 117.33(12) . . . . ?
C17 C16 C21 C20 -2.96(17) . . . . ?
C17 C16 C21 C25 176.04(11) . . . . ?
C17 C18 C19 C20 -2.1(2) . . . . ?
C18 C17 C22 C23 76.60(14) . . . . ?
C18 C17 C22 C24 -47.70(15) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C20 C21 C16 2.05(19) . . . . ?
C19 C20 C21 C25 -176.98(12) . . . . ?
C20 C21 C25 C26 59.88(15) . . . . ?
C20 C21 C25 C27 -63.68(15) . . . . ?
C21 C16 C17 C18 1.37(17) . . . . ?
C21 C16 C17 C22 178.49(11) . . . . ?
C22 C17 C18 C19 -176.00(12) . . . . ?
C28 C29 C32 O3 -47.56(19) . . . . ?
C28 C29 C32 O4 132.49(12) . . . . ?
C28 C29 B1 C1 108.63(12) . . . . ?
C29 C28 C30 O1 158.13(10) . . . . ?
C29 C28 C30 O2 -23.73(18) . . . . ?
C29 C28 B1 C1 -109.84(12) . . . . ?
C30 C28 C29 C32 -137.87(11) . . . . ?
C30 C28 C29 B1 107.81(11) . . . . ?
C30 C28 B1 C1 144.12(11) . . . . ?
C30 C28 B1 C29 -106.04(11) . . . . ?
C31 O1 C30 O2 -3.50(17) . . . . ?
C31 O1 C30 C28 174.75(10) . . . . ?
C32 C29 B1 C1 5.96(17) . . . . ?
C32 C29 B1 C28 -102.68(13) . . . . ?
C33 O4 C32 O3 -0.2(2) . . . . ?
C33 O4 C32 C29 179.75(13) . . . . ?
B1 C28 C29 C32 114.32(11) . . . . ?
B1 C28 C30 O1 -132.54(10) . . . . ?
B1 C28 C30 O2 45.60(17) . . . . ?
B1 C29 C32 O3 22.9(2) . . . . ?
B1 C29 C32 O4 -157.05(11) . . . . ?
C36 O5 C35 O6 -1.00(19) . . . . ?
C36 O5 C35 C34 178.18(10) . . . . ?

_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_mo_APR_5Bor_AlCl3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493694'
loop_
_audit_author_name
_audit_author_address
'Rajesh G. Gonnade'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45.50 H63 Al B Cl4 N3 O4'
_chemical_formula_sum            'C45.50 H63 Al B Cl4 N3 O4'
_chemical_formula_weight         895.58
_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'
Al Al 0.0645 0.0514 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5696(10)
_cell_length_b                   21.6410(14)
_cell_length_c                   15.5770(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.076(2)
_cell_angle_gamma                90
_cell_volume                     4862.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    65282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.024
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1472
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            93554
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6862
_reflns_number_total             12077
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         12077
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.1101
_refine_ls_restrained_S_all      1.107
_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)+21.7309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-B1
 1.5 with sigma of 0.02
 C1-B1'
 1.5 with sigma of 0.02
 C28-C31
 1.5 with sigma of 0.02
 C28'-C31'
 1.5 with sigma of 0.02
 B1'-N3'
 1.4 with sigma of 0.02
 C30-H30
 1 with sigma of 0.02
 C30'-C34
 1.5 with sigma of 0.02
2. Restrained planarity
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(B1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34')
\\sim Ueq, Uanis(O4') \\sim Ueq, Uanis(O3') \\sim Ueq, Uanis(C35') \\sim Ueq:
with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(N3) \\sim Ueq, Uanis(N3') \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(B1) \\sim Ueq, Uanis(B1') \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
4. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
6. Others
 Fixed Sof: B1(0.5) H1(0.5) N3(0.6) H3(0.6) C28(0.5) C29(0.55) H29(0.55)
 C30(0.4) H30(0.4) O1(0.5) C31(0.6) H31A(0.6) H31B(0.6) H31C(0.6) C32(0.5)
 O2(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34'(0.4) O4'(0.45) O3'(0.4)
 C35'(0.4) H35D(0.4) H35E(0.4) H35F(0.4) B1'(0.5) H1'(0.5) N3'(0.4) H3'(0.4)
 C28'(0.5) C29'(0.45) H29'(0.45) C30'(0.6) H30'(0.6) O1'(0.5) C31'(0.4)
 H31D(0.4) H31E(0.4) H31F(0.4) C32'(0.5) O2'(0.5) C33'(0.5) H33D(0.5) H33E(0.5)
 H33F(0.5) C34(0.6) O3(0.6) O4(0.55) C35(0.6) H35A(0.6) H35B(0.6) H35C(0.6)
 C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
7.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), B1(H1), C29(H29), B1'(H1'), C29'(H29')
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), N3(H3), N3'(H3'),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C3(H3), C4(H4), C5(H5),
 C6(H6), C7(H7)
7.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35'(H35D,H35E,H35F),
 C31'(H31D,H31E,H31F), C33'(H33D,H33E,H33F), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cl1 Cl -0.09105(13) 0.69975(9) 0.20987(11) 0.0651(5) Uani 1 1 d . . . . .
Cl2 Cl -0.07632(14) 0.70472(9) 0.43316(11) 0.0706(6) Uani 1 1 d . . . . .
Cl3 Cl -0.00318(13) 0.82958(8) 0.31982(15) 0.0772(6) Uani 1 1 d . . . . .
Cl4 Cl -0.24049(11) 0.79443(8) 0.30759(12) 0.0616(5) Uani 1 1 d . . . . .
Al1 Al -0.10361(13) 0.75834(8) 0.31752(12) 0.0478(4) Uani 1 1 d . . . . .
N1 N 0.1874(3) 0.5956(2) 0.3572(3) 0.0412(11) Uani 1 1 d . . . . .
N2 N 0.2613(3) 0.6692(2) 0.2989(3) 0.0400(11) Uani 1 1 d . . . . .
C1 C 0.2704(4) 0.6143(2) 0.3402(4) 0.0449(14) Uani 1 1 d D . . . .
C2 C 0.1123(4) 0.6382(3) 0.3211(4) 0.0502(15) Uani 1 1 d . . . . .
H2A H 0.075050 0.651590 0.366294 0.060 Uiso 1 1 calc R U . . .
H2B H 0.070891 0.618814 0.272786 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1654(4) 0.6919(3) 0.2895(4) 0.0465(14) Uani 1 1 d . . . . .
H3A H 0.142198 0.701905 0.228285 0.056 Uiso 1 1 calc R U . . .
H3B H 0.160480 0.729176 0.325516 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1679(4) 0.5467(3) 0.4148(4) 0.0405(13) Uani 1 1 d . . . . .
C5 C 0.1793(4) 0.5599(3) 0.5047(4) 0.0503(16) Uani 1 1 d . . . . .
C6 C 0.1575(4) 0.5131(3) 0.5586(4) 0.0537(16) Uani 1 1 d . . . . .
H6 H 0.165605 0.519999 0.619434 0.064 Uiso 1 1 calc R U . . .
C7 C 0.1243(4) 0.4565(3) 0.5270(4) 0.0500(15) Uani 1 1 d . . . . .
H7 H 0.109508 0.425265 0.565748 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1126(4) 0.4455(3) 0.4385(4) 0.0450(14) Uani 1 1 d . . . . .
H8 H 0.089521 0.406607 0.416934 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1342(3) 0.4903(3) 0.3809(4) 0.0389(12) Uani 1 1 d . . . . .
C10 C 0.2108(5) 0.6216(3) 0.5412(4) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.219064 0.649552 0.491760 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3042(5) 0.6169(4) 0.6007(6) 0.087(3) Uani 1 1 d . . . . .
H11A H 0.323059 0.658058 0.622862 0.130 Uiso 1 1 calc R U . . .
H11B H 0.351301 0.600440 0.567724 0.130 Uiso 1 1 calc R U . . .
H11C H 0.297793 0.589324 0.649356 0.130 Uiso 1 1 calc R U . . .
C12 C 0.1389(5) 0.6511(3) 0.5925(4) 0.0594(18) Uani 1 1 d . . . . .
H12A H 0.157094 0.693824 0.607498 0.089 Uiso 1 1 calc R U . . .
H12B H 0.136059 0.627476 0.645710 0.089 Uiso 1 1 calc R U . . .
H12C H 0.077818 0.650926 0.556912 0.089 Uiso 1 1 calc R U . . .
C13 C 0.1166(4) 0.4771(3) 0.2848(4) 0.0470(14) Uani 1 1 d . . . . .
H13 H 0.142484 0.512343 0.254262 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1647(5) 0.4181(3) 0.2607(4) 0.0635(19) Uani 1 1 d . . . . .
H14A H 0.152109 0.411871 0.197807 0.095 Uiso 1 1 calc R U . . .
H14B H 0.141087 0.382779 0.290258 0.095 Uiso 1 1 calc R U . . .
H14C H 0.231680 0.421913 0.278480 0.095 Uiso 1 1 calc R U . . .
C15 C 0.0118(5) 0.4741(4) 0.2532(5) 0.073(2) Uani 1 1 d . . . . .
H15A H 0.001420 0.465539 0.190812 0.109 Uiso 1 1 calc R U . . .
H15B H -0.016800 0.513666 0.264574 0.109 Uiso 1 1 calc R U . . .
H15C H -0.015918 0.441056 0.284138 0.109 Uiso 1 1 calc R U . . .
C16 C 0.3369(3) 0.7071(2) 0.2780(4) 0.0375(12) Uani 1 1 d . . . . .
C17 C 0.3484(4) 0.7130(2) 0.1901(4) 0.0391(12) Uani 1 1 d . . . . .
C18 C 0.4231(4) 0.7485(2) 0.1707(4) 0.0457(14) Uani 1 1 d . . . . .
H18 H 0.432510 0.753211 0.111891 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4828(4) 0.7765(2) 0.2344(4) 0.0433(14) Uani 1 1 d . . . . .
H19 H 0.534295 0.799145 0.219948 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4680(4) 0.7719(2) 0.3212(4) 0.0407(12) Uani 1 1 d . . . . .
H20 H 0.508794 0.792440 0.365047 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3941(4) 0.7374(2) 0.3439(4) 0.0368(12) Uani 1 1 d . . . . .
C22 C 0.2824(4) 0.6856(3) 0.1156(4) 0.0466(14) Uani 1 1 d . . . . .
H22 H 0.240224 0.656386 0.140894 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3329(5) 0.6487(3) 0.0516(4) 0.0604(19) Uani 1 1 d . . . . .
H23A H 0.287164 0.629213 0.007776 0.091 Uiso 1 1 calc R U . . .
H23B H 0.371608 0.616755 0.083216 0.091 Uiso 1 1 calc R U . . .
H23C H 0.372067 0.676715 0.023148 0.091 Uiso 1 1 calc R U . . .
C24 C 0.2224(4) 0.7360(3) 0.0676(4) 0.0586(17) Uani 1 1 d . . . . .
H24A H 0.177247 0.717213 0.022621 0.088 Uiso 1 1 calc R U . . .
H24B H 0.261907 0.764746 0.040648 0.088 Uiso 1 1 calc R U . . .
H24C H 0.189685 0.758545 0.108666 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3766(4) 0.7380(3) 0.4375(4) 0.0421(13) Uani 1 1 d . . . . .
H25 H 0.336226 0.701755 0.446042 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4650(4) 0.7316(3) 0.5009(4) 0.0482(14) Uani 1 1 d . . . . .
H26A H 0.449452 0.725743 0.559592 0.072 Uiso 1 1 calc R U . . .
H26B H 0.502503 0.769015 0.499279 0.072 Uiso 1 1 calc R U . . .
H26C H 0.500167 0.695778 0.484916 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3233(4) 0.7971(3) 0.4560(4) 0.0538(16) Uani 1 1 d . . . . .
H27A H 0.311287 0.796725 0.516343 0.081 Uiso 1 1 calc R U . . .
H27B H 0.264287 0.798675 0.417145 0.081 Uiso 1 1 calc R U . . .
H27C H 0.360507 0.833527 0.446239 0.081 Uiso 1 1 calc R U . . .
B1 B 0.3721(9) 0.5837(6) 0.3791(10) 0.036(3) Uani 0.5 1 d D U P A 1
H1 H 0.400431 0.609212 0.429455 0.043 Uiso 0.5 1 calc R U P A 1
N3 N 0.3695(8) 0.5107(5) 0.4110(7) 0.035(3) Uani 0.6 1 d . U P A 1
H3 H 0.335572 0.495454 0.448427 0.041 Uiso 0.6 1 calc R U P A 1
C28 C 0.4274(12) 0.4803(7) 0.3702(15) 0.027(4) Uani 0.5 1 d D U P A 1
C29 C 0.4806(7) 0.5127(4) 0.3077(6) 0.029(2) Uani 0.55 1 d . U P A 1
H29 H 0.483734 0.494647 0.249132 0.034 Uiso 0.55 1 calc R U P A 1
C30 C 0.4502(9) 0.5719(5) 0.3155(8) 0.027(2) Uani 0.4 1 d D U P A 1
H30 H 0.443(14) 0.592(8) 0.257(5) 0.040 Uiso 0.4 1 d D U P B 1
O1 O 0.6052(10) 0.5235(5) 0.4261(9) 0.036(3) Uani 0.5 1 d . U P A 1
C31 C 0.4476(7) 0.4157(4) 0.4023(7) 0.034(2) Uani 0.6 1 d D U P A 1
H31A H 0.455591 0.388817 0.353242 0.052 Uiso 0.6 1 calc R U P A 1
H31B H 0.395904 0.400569 0.430447 0.052 Uiso 0.6 1 calc R U P A 1
H31C H 0.504542 0.415551 0.444058 0.052 Uiso 0.6 1 calc R U P A 1
C32 C 0.5646(8) 0.5434(6) 0.3576(7) 0.023(2) Uani 0.5 1 d . U P A 1
O2 O 0.5920(5) 0.5923(3) 0.3170(4) 0.0293(14) Uani 0.5 1 d . U P A 1
C33 C 0.6757(13) 0.6242(7) 0.3600(12) 0.044(4) Uani 0.5 1 d . U P A 1
H33A H 0.691558 0.658235 0.323317 0.066 Uiso 0.5 1 calc R U P A 1
H33B H 0.727424 0.594871 0.369288 0.066 Uiso 0.5 1 calc R U P A 1
H33C H 0.663696 0.640589 0.416031 0.066 Uiso 0.5 1 calc R U P A 1
C34' C 0.3607(9) 0.4955(7) 0.2097(9) 0.026(3) Uani 0.4 1 d . U P C 1
O4' O 0.3756(7) 0.4484(5) 0.1616(7) 0.041(3) Uani 0.45 1 d . U P C 1
O3' O 0.2962(10) 0.5293(6) 0.1945(9) 0.036(3) Uani 0.4 1 d . U P C 1
C35' C 0.311(3) 0.4357(15) 0.084(3) 0.051(9) Uani 0.4 1 d . U P C 1
H35D H 0.321560 0.393738 0.064158 0.076 Uiso 0.4 1 calc R U P C 1
H35E H 0.320849 0.465463 0.039067 0.076 Uiso 0.4 1 calc R U P C 1
H35F H 0.247629 0.439316 0.097547 0.076 Uiso 0.4 1 calc R U P C 1
B1' B 0.3617(8) 0.5791(5) 0.3477(9) 0.027(3) Uani 0.5 1 d D U P A 2
H1' H 0.407825 0.604562 0.386088 0.033 Uiso 0.5 1 calc R U P A 2
N3' N 0.3614(11) 0.5169(6) 0.3898(9) 0.020(3) Uani 0.4 1 d D U P A 2
H3' H 0.329889 0.511782 0.433548 0.024 Uiso 0.4 1 calc R U P A 2
C28' C 0.4039(13) 0.4728(7) 0.3650(14) 0.034(4) Uani 0.5 1 d D U P A 2
C29' C 0.4350(9) 0.5032(5) 0.2869(8) 0.033(3) Uani 0.45 1 d . U P A 2
H29' H 0.494926 0.488498 0.269795 0.040 Uiso 0.45 1 calc R U P A 2
C30' C 0.4106(6) 0.5604(4) 0.2663(6) 0.0306(18) Uani 0.6 1 d D U P A 2
H30' H 0.437(9) 0.607(5) 0.234(7) 0.046 Uiso 0.6 1 d . U P D 2
O1' O 0.5897(9) 0.5422(6) 0.4066(10) 0.041(3) Uani 0.5 1 d . U P E 2
C31' C 0.4079(11) 0.4047(6) 0.3800(11) 0.038(4) Uani 0.4 1 d D U P A 2
H31D H 0.388184 0.383130 0.325115 0.057 Uiso 0.4 1 calc R U P A 2
H31E H 0.366504 0.393514 0.421984 0.057 Uiso 0.4 1 calc R U P A 2
H31F H 0.471496 0.392599 0.402616 0.057 Uiso 0.4 1 calc R U P A 2
C32' C 0.5464(8) 0.5800(6) 0.3577(7) 0.038(2) Uani 0.5 1 d . U P E 2
O2' O 0.5783(5) 0.6352(4) 0.3404(5) 0.0439(19) Uani 0.5 1 d . . P E 2
C33' C 0.6697(11) 0.6477(8) 0.3770(12) 0.049(4) Uani 0.5 1 d . U P E 2
H33D H 0.686347 0.689706 0.361205 0.074 Uiso 0.5 1 calc R U P E 2
H33E H 0.711503 0.618006 0.355055 0.074 Uiso 0.5 1 calc R U P E 2
H33F H 0.675219 0.644339 0.440217 0.074 Uiso 0.5 1 calc R U P E 2
C34 C 0.3421(8) 0.5304(5) 0.1951(6) 0.031(2) Uani 0.6 1 d D U P A 2
O3 O 0.2656(5) 0.5495(3) 0.1716(5) 0.0373(17) Uani 0.6 1 d . U P A 2
O4 O 0.3744(5) 0.4806(4) 0.1598(5) 0.0342(15) Uani 0.55 1 d . U P A 2
C35 C 0.3159(14) 0.4528(10) 0.0864(13) 0.039(3) Uani 0.6 1 d . U P A 2
H35A H 0.342000 0.412904 0.072518 0.059 Uiso 0.6 1 calc R U P A 2
H35B H 0.312847 0.480270 0.036025 0.059 Uiso 0.6 1 calc R U P A 2
H35C H 0.253322 0.446565 0.101167 0.059 Uiso 0.6 1 calc R U P A 2
C36 C 0.6458(5) 0.5902(3) 0.1284(4) 0.0535(16) Uani 1 1 d . . . . .
C37 C 0.5760(4) 0.5480(3) 0.1052(5) 0.0608(18) Uani 1 1 d . . . . .
H37 H 0.515843 0.562392 0.082392 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5916(5) 0.4857(3) 0.1142(4) 0.0585(17) Uani 1 1 d . . . . .
H38 H 0.542380 0.457497 0.097187 0.070 Uiso 1 1 calc R U . . .
C39 C 0.6766(5) 0.4639(3) 0.1472(4) 0.0557(16) Uani 1 1 d . . . . .
H39 H 0.686672 0.420666 0.153169 0.067 Uiso 1 1 calc R U . . .
C40 C 0.7469(5) 0.5036(3) 0.1715(4) 0.0613(18) Uani 1 1 d . . . . .
H40 H 0.806199 0.488428 0.195289 0.074 Uiso 1 1 calc R U . . .
C41 C 0.7320(5) 0.5677(3) 0.1614(4) 0.0576(17) Uani 1 1 d . . . . .
H41 H 0.781811 0.595587 0.177441 0.069 Uiso 1 1 calc R U . . .
C42 C 0.6279(6) 0.6588(3) 0.1186(6) 0.082(3) Uani 1 1 d . . . . .
H42A H 0.686986 0.681132 0.128739 0.124 Uiso 1 1 calc R U . . .
H42B H 0.588207 0.672260 0.160874 0.124 Uiso 1 1 calc R U . . .
H42C H 0.597040 0.667504 0.059837 0.124 Uiso 1 1 calc R U . . .
C1_1 C -0.0537(14) 0.4073(9) -0.0582(13) 0.071(6) Uani 0.5 1 d D U P F -1
H1A_1 H -0.101609 0.415360 -0.107700 0.106 Uiso 0.5 1 calc R U P F -1
H1B_1 H -0.079717 0.381896 -0.015478 0.106 Uiso 0.5 1 calc R U P F -1
H1C_1 H -0.001744 0.385399 -0.078152 0.106 Uiso 0.5 1 calc R U P F -1
C2_1 C -0.0199(7) 0.4678(5) -0.0172(7) 0.043(2) Uani 0.5 1 d D U P F -1
C3_1 C -0.0821(12) 0.5055(8) 0.0171(14) 0.051(4) Uani 0.5 1 d D U P F -1
H3_1 H -0.144905 0.492913 0.015030 0.061 Uiso 0.5 1 calc R U P F -1
C4_1 C -0.0535(9) 0.5610(6) 0.0541(8) 0.060(3) Uani 0.5 1 d D U P F -1
H4_1 H -0.097494 0.587077 0.075521 0.072 Uiso 0.5 1 calc R U P F -1
C5_1 C 0.0374(10) 0.5797(8) 0.0609(14) 0.060(5) Uani 0.5 1 d D U P F -1
H5_1 H 0.057061 0.617233 0.089355 0.071 Uiso 0.5 1 calc R U P F -1
C6_1 C 0.0989(9) 0.5427(5) 0.0256(9) 0.062(3) Uani 0.5 1 d D U P F -1
H6_1 H 0.161384 0.555687 0.027114 0.075 Uiso 0.5 1 calc R U P F -1
C7_1 C 0.0707(11) 0.4869(8) -0.0121(16) 0.052(5) Uani 0.5 1 d D U P F -1
H7_1 H 0.114522 0.461292 -0.034835 0.062 Uiso 0.5 1 calc R U P F -1


_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
Cl1 Al1 2.131(2) . ?
Cl2 Al1 2.133(3) . ?
Cl3 Al1 2.122(3) . ?
Cl4 Al1 2.127(2) . ?
N1 C1 1.337(6) . ?
N1 C2 1.481(7) . ?
N1 C4 1.441(7) . ?
N2 C1 1.348(7) . ?
N2 C3 1.470(7) . ?
N2 C16 1.447(6) . ?
C1 B1 1.658(13) . ?
C1 B1' 1.523(11) . ?
C2 C3 1.516(8) . ?
C4 C5 1.416(8) . ?
C4 C9 1.392(7) . ?
C5 C6 1.381(8) . ?
C5 C10 1.498(8) . ?
C6 C7 1.382(8) . ?
C7 C8 1.386(8) . ?
C8 C9 1.388(7) . ?
C9 C13 1.511(8) . ?
C10 C11 1.538(11) . ?
C10 C12 1.544(8) . ?
C13 C14 1.528(9) . ?
C13 C15 1.538(8) . ?
C16 C17 1.409(7) . ?
C16 C21 1.393(8) . ?
C17 C18 1.399(7) . ?
C17 C22 1.520(8) . ?
C18 C19 1.367(8) . ?
C19 C20 1.401(8) . ?
C20 C21 1.396(7) . ?
C21 C25 1.516(7) . ?
C22 C23 1.542(7) . ?
C22 C24 1.527(9) . ?
C25 C26 1.515(8) . ?
C25 C27 1.546(7) . ?
B1 N3 1.657(17) . ?
B1 C30 1.632(17) . ?
N3 C28 1.30(2) . ?
C28 C29 1.50(2) . ?
C28 C31 1.499(15) . ?
C29 C30 1.367(15) . ?
C29 C32 1.508(14) . ?
O1 C32 1.224(18) . ?
C32 O2 1.324(13) . ?
O2 C33 1.477(19) . ?
C34' O4' 1.301(17) . ?
C34' O3' 1.189(18) . ?
O4' C35' 1.44(4) . ?
B1' N3' 1.497(14) . ?
B1' C30' 1.592(14) . ?
N3' C28' 1.23(2) . ?
C28' C29' 1.51(2) . ?
C28' C31' 1.494(15) . ?
C29' C30' 1.316(14) . ?
C29' C34 1.919(18) . ?
C30' C34 1.528(11) . ?
O1' C32' 1.230(17) . ?
C32' O2' 1.321(14) . ?
O2' C33' 1.399(18) . ?
C34 O3 1.197(14) . ?
C34 O4 1.327(13) . ?
O4 C35 1.46(2) . ?
C36 C37 1.377(9) . ?
C36 C41 1.378(9) . ?
C36 C42 1.511(9) . ?
C37 C38 1.372(9) . ?
C38 C39 1.357(9) . ?
C39 C40 1.350(9) . ?
C40 C41 1.409(9) . ?
C1_1 C2_1 1.51(2) . ?
C2_1 C3_1 1.382(12) . ?
C2_1 C7_1 1.375(12) . ?
C3_1 C4_1 1.372(13) . ?
C4_1 C5_1 1.374(13) . ?
C5_1 C6_1 1.373(14) . ?
C6_1 C7_1 1.381(13) . ?

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 Al1 Cl2 108.33(11) . . ?
Cl3 Al1 Cl1 108.08(11) . . ?
Cl3 Al1 Cl2 109.56(12) . . ?
Cl3 Al1 Cl4 111.82(11) . . ?
Cl4 Al1 Cl1 110.15(11) . . ?
Cl4 Al1 Cl2 108.83(10) . . ?
C1 N1 C2 112.1(4) . . ?
C1 N1 C4 127.5(5) . . ?
C4 N1 C2 119.6(4) . . ?
C1 N2 C3 111.8(4) . . ?
C1 N2 C16 125.4(5) . . ?
C16 N2 C3 122.1(4) . . ?
N1 C1 N2 109.3(5) . . ?
N1 C1 B1 126.3(6) . . ?
N1 C1 B1' 129.6(6) . . ?
N2 C1 B1 123.4(6) . . ?
N2 C1 B1' 120.3(6) . . ?
N1 C2 C3 102.6(4) . . ?
N2 C3 C2 103.4(5) . . ?
C5 C4 N1 117.6(5) . . ?
C9 C4 N1 119.8(5) . . ?
C9 C4 C5 122.5(5) . . ?
C4 C5 C10 122.8(5) . . ?
C6 C5 C4 116.7(5) . . ?
C6 C5 C10 120.5(6) . . ?
C5 C6 C7 122.2(6) . . ?
C6 C7 C8 119.6(5) . . ?
C7 C8 C9 121.1(5) . . ?
C4 C9 C13 123.0(5) . . ?
C8 C9 C4 117.9(5) . . ?
C8 C9 C13 119.1(5) . . ?
C5 C10 C11 111.6(6) . . ?
C5 C10 C12 111.9(5) . . ?
C11 C10 C12 108.8(5) . . ?
C9 C13 C14 112.5(5) . . ?
C9 C13 C15 110.3(5) . . ?
C14 C13 C15 110.8(6) . . ?
C17 C16 N2 118.0(5) . . ?
C21 C16 N2 119.8(5) . . ?
C21 C16 C17 122.2(5) . . ?
C16 C17 C22 123.9(5) . . ?
C18 C17 C16 117.6(5) . . ?
C18 C17 C22 118.5(5) . . ?
C19 C18 C17 121.4(6) . . ?
C18 C19 C20 120.1(5) . . ?
C21 C20 C19 120.7(5) . . ?
C16 C21 C20 118.0(5) . . ?
C16 C21 C25 123.3(5) . . ?
C20 C21 C25 118.7(5) . . ?
C17 C22 C23 112.8(5) . . ?
C17 C22 C24 110.6(5) . . ?
C24 C22 C23 110.2(5) . . ?
C21 C25 C27 110.0(4) . . ?
C26 C25 C21 112.6(4) . . ?
C26 C25 C27 111.0(5) . . ?
N3 B1 C1 115.7(9) . . ?
C30 B1 C1 120.3(10) . . ?
C30 B1 N3 94.6(9) . . ?
C28 N3 B1 107.0(11) . . ?
N3 C28 C29 120.5(12) . . ?
N3 C28 C31 114.8(15) . . ?
C31 C28 C29 123.8(14) . . ?
C28 C29 C32 109.2(11) . . ?
C30 C29 C28 100.3(10) . . ?
C30 C29 C32 77.9(9) . . ?
C29 C30 B1 117.5(10) . . ?
O1 C32 C29 123.5(11) . . ?
O1 C32 O2 123.8(12) . . ?
O2 C32 C29 112.6(10) . . ?
C32 O2 C33 116.2(10) . . ?
O3' C34' O4' 124.0(14) . . ?
C34' O4' C35' 119.2(17) . . ?
C1 B1' C30' 123.3(9) . . ?
N3' B1' C1 115.3(10) . . ?
N3' B1' C30' 98.6(9) . . ?
C28' N3' B1' 121.8(14) . . ?
N3' C28' C29' 97.9(12) . . ?
N3' C28' C31' 136.7(18) . . ?
C31' C28' C29' 123.1(16) . . ?
C28' C29' C34 118.4(11) . . ?
C30' C29' C28' 120.3(11) . . ?
C30' C29' C34 52.5(7) . . ?
C29' C30' B1' 100.4(8) . . ?
C29' C30' C34 84.5(9) . . ?
C34 C30' B1' 111.5(8) . . ?
O1' C32' O2' 124.3(11) . . ?
C32' O2' C33' 115.7(11) . . ?
C30' C34 C29' 43.0(5) . . ?
O3 C34 C29' 149.6(8) . . ?
O3 C34 C30' 124.1(9) . . ?
O3 C34 O4 121.6(9) . . ?
O4 C34 C29' 78.7(8) . . ?
O4 C34 C30' 114.3(10) . . ?
C34 O4 C35 117.2(11) . . ?
C37 C36 C41 117.7(6) . . ?
C37 C36 C42 121.0(7) . . ?
C41 C36 C42 121.4(6) . . ?
C38 C37 C36 121.3(6) . . ?
C39 C38 C37 120.6(6) . . ?
C40 C39 C38 120.1(7) . . ?
C39 C40 C41 119.8(7) . . ?
C36 C41 C40 120.5(6) . . ?
C3_1 C2_1 C1_1 118.9(11) . . ?
C7_1 C2_1 C1_1 122.6(11) . . ?
C7_1 C2_1 C3_1 118.5(10) . . ?
C4_1 C3_1 C2_1 120.1(12) . . ?
C3_1 C4_1 C5_1 121.6(12) . . ?
C6_1 C5_1 C4_1 118.2(12) . . ?
C5_1 C6_1 C7_1 120.6(12) . . ?
C2_1 C7_1 C6_1 120.9(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 B1 N3 23.6(14) . . . . ?
N1 C1 B1 C30 136.3(9) . . . . ?
N1 C1 B1' N3' -7.8(15) . . . . ?
N1 C1 B1' C30' 112.8(10) . . . . ?
N1 C2 C3 N2 8.5(6) . . . . ?
N1 C4 C5 C6 178.0(5) . . . . ?
N1 C4 C5 C10 -0.3(8) . . . . ?
N1 C4 C9 C8 -177.3(5) . . . . ?
N1 C4 C9 C13 0.1(8) . . . . ?
N2 C1 B1 N3 -169.1(8) . . . . ?
N2 C1 B1 C30 -56.4(13) . . . . ?
N2 C1 B1' N3' -176.2(9) . . . . ?
N2 C1 B1' C30' -55.6(12) . . . . ?
N2 C16 C17 C18 -178.5(5) . . . . ?
N2 C16 C17 C22 4.3(8) . . . . ?
N2 C16 C21 C20 178.0(4) . . . . ?
N2 C16 C21 C25 -5.8(7) . . . . ?
C1 N1 C2 C3 -7.8(6) . . . . ?
C1 N1 C4 C5 79.3(7) . . . . ?
C1 N1 C4 C9 -104.3(7) . . . . ?
C1 N2 C3 C2 -7.3(6) . . . . ?
C1 N2 C16 C17 110.7(6) . . . . ?
C1 N2 C16 C21 -70.8(7) . . . . ?
C1 B1 N3 C28 125.7(13) . . . . ?
C1 B1 C30 C29 -120.9(12) . . . . ?
C1 B1' N3' C28' 142.8(16) . . . . ?
C1 B1' C30' C29' -136.3(10) . . . . ?
C1 B1' C30' C34 -48.1(13) . . . . ?
C2 N1 C1 N2 3.5(7) . . . . ?
C2 N1 C1 B1 172.3(8) . . . . ?
C2 N1 C1 B1' -165.9(8) . . . . ?
C2 N1 C4 C5 -89.9(7) . . . . ?
C2 N1 C4 C9 86.6(6) . . . . ?
C3 N2 C1 N1 2.6(7) . . . . ?
C3 N2 C1 B1 -166.6(8) . . . . ?
C3 N2 C1 B1' 173.2(7) . . . . ?
C3 N2 C16 C17 -79.6(6) . . . . ?
C3 N2 C16 C21 98.8(6) . . . . ?
C4 N1 C1 N2 -166.3(5) . . . . ?
C4 N1 C1 B1 2.5(11) . . . . ?
C4 N1 C1 B1' 24.3(11) . . . . ?
C4 N1 C2 C3 163.0(5) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C4 C5 C10 C11 -117.0(7) . . . . ?
C4 C5 C10 C12 120.9(6) . . . . ?
C4 C9 C13 C14 127.1(6) . . . . ?
C4 C9 C13 C15 -108.6(6) . . . . ?
C5 C4 C9 C8 -1.0(8) . . . . ?
C5 C4 C9 C13 176.4(5) . . . . ?
C5 C6 C7 C8 0.4(10) . . . . ?
C6 C5 C10 C11 64.8(7) . . . . ?
C6 C5 C10 C12 -57.4(9) . . . . ?
C6 C7 C8 C9 0.3(9) . . . . ?
C7 C8 C9 C4 0.0(8) . . . . ?
C7 C8 C9 C13 -177.5(5) . . . . ?
C8 C9 C13 C14 -55.4(7) . . . . ?
C8 C9 C13 C15 68.8(7) . . . . ?
C9 C4 C5 C6 1.7(9) . . . . ?
C9 C4 C5 C10 -176.7(6) . . . . ?
C10 C5 C6 C7 177.0(6) . . . . ?
C16 N2 C1 N1 173.2(5) . . . . ?
C16 N2 C1 B1 4.0(10) . . . . ?
C16 N2 C1 B1' -16.3(10) . . . . ?
C16 N2 C3 C2 -178.2(5) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C16 C17 C22 C23 -130.6(6) . . . . ?
C16 C17 C22 C24 105.4(6) . . . . ?
C16 C21 C25 C26 140.1(5) . . . . ?
C16 C21 C25 C27 -95.6(6) . . . . ?
C17 C16 C21 C20 -3.6(7) . . . . ?
C17 C16 C21 C25 172.6(5) . . . . ?
C17 C18 C19 C20 -2.3(8) . . . . ?
C18 C17 C22 C23 52.2(7) . . . . ?
C18 C17 C22 C24 -71.7(6) . . . . ?
C18 C19 C20 C21 1.7(8) . . . . ?
C19 C20 C21 C16 1.2(8) . . . . ?
C19 C20 C21 C25 -175.3(5) . . . . ?
C20 C21 C25 C26 -43.7(6) . . . . ?
C20 C21 C25 C27 80.7(6) . . . . ?
C21 C16 C17 C18 3.1(8) . . . . ?
C21 C16 C17 C22 -174.1(5) . . . . ?
C22 C17 C18 C19 177.3(5) . . . . ?
B1 N3 C28 C29 0(2) . . . . ?
B1 N3 C28 C31 169.5(12) . . . . ?
N3 B1 C30 C29 2.6(14) . . . . ?
N3 C28 C29 C30 1.8(19) . . . . ?
N3 C28 C29 C32 82.5(17) . . . . ?
C28 C29 C30 B1 -2.7(15) . . . . ?
C28 C29 C32 O1 30.2(17) . . . . ?
C28 C29 C32 O2 -152.8(10) . . . . ?
C29 C32 O2 C33 -178.2(10) . . . . ?
C30 B1 N3 C28 -1.2(14) . . . . ?
C30 C29 C32 O1 127.1(14) . . . . ?
C30 C29 C32 O2 -56.0(10) . . . . ?
O1 C32 O2 C33 -1.3(18) . . . . ?
C31 C28 C29 C30 -166.9(15) . . . . ?
C31 C28 C29 C32 -86.3(17) . . . . ?
C32 C29 C30 B1 -110.3(12) . . . . ?
O3' C34' O4' C35' 1(3) . . . . ?
B1' N3' C28' C29' -6(2) . . . . ?
B1' N3' C28' C31' -168(2) . . . . ?
B1' C30' C34 C29' -99.1(9) . . . . ?
B1' C30' C34 O3 44.3(13) . . . . ?
B1' C30' C34 O4 -136.0(8) . . . . ?
N3' B1' C30' C29' -8.2(12) . . . . ?
N3' B1' C30' C34 80.0(11) . . . . ?
N3' C28' C29' C30' -2(2) . . . . ?
N3' C28' C29' C34 -62.4(16) . . . . ?
C28' C29' C30' B1' 6.7(15) . . . . ?
C28' C29' C30' C34 -104.2(13) . . . . ?
C29' C30' C34 O3 143.3(10) . . . . ?
C29' C30' C34 O4 -37.0(10) . . . . ?
C29' C34 O4 C35 160.4(12) . . . . ?
C30' B1' N3' C28' 9.5(19) . . . . ?
C30' C34 O4 C35 -174.8(12) . . . . ?
O1' C32' O2' C33' 4.4(18) . . . . ?
C31' C28' C29' C30' 164.1(14) . . . . ?
C31' C28' C29' C34 103.2(17) . . . . ?
C34 C29' C30' B1' 110.9(8) . . . . ?
O3 C34 O4 C35 4.9(16) . . . . ?
C36 C37 C38 C39 0.5(10) . . . . ?
C37 C36 C41 C40 -0.7(10) . . . . ?
C37 C38 C39 C40 0.0(10) . . . . ?
C38 C39 C40 C41 -0.9(10) . . . . ?
C39 C40 C41 C36 1.2(10) . . . . ?
C41 C36 C37 C38 -0.2(10) . . . . ?
C42 C36 C37 C38 -179.8(6) . . . . ?
C42 C36 C41 C40 178.9(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -179.4(16) . . . . ?
C1_1 C2_1 C7_1 C6_1 179.7(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2(3) . . . . ?
C3_1 C2_1 C7_1 C6_1 -1(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 3(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -3(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 2(3) . . . . ?
C7_1 C2_1 C3_1 C4_1 1(3) . . . . ?

_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_mo_24102024APR_0m
_database_code_depnum_ccdc_archive 'CCDC 2493696'
loop_
_audit_author_name
_audit_author_address
'Rajesh G. Gonnade'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-02
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H100 B2 N12 O2'
_chemical_formula_sum            'C76 H100 B2 N12 O2'
_chemical_formula_weight         1235.29
_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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4137(6)
_cell_length_b                   22.3005(13)
_cell_length_c                   28.7746(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.381(2)
_cell_angle_gamma                90
_cell_volume                     7291.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    154587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.604
_cell_measurement_theta_min      1.96
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.2050
_exptl_absorpt_correction_T_min  0.1600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.23
_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  0.1825
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            219277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8388
_reflns_number_total             13537
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         13537
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.107
_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)+(0.0756P)²+7.8534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.2060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N5-H4
 1 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C79) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.012
3.a Ternary CH refined with riding coordinates:
 C28(H28), C33(H33), C38(H38), C43(H43), C50(H50), C54(H54), C63(H63), C66(H66)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
  C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,H80B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C31(H31), C44(H44), C46(H46), C57(H57),
 C58(H58), C59(H59), C69(H69), C70(H70), C71(H71)
3.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.7043(2) 0.38387(11) 0.74604(8) 0.0266(6) Uani 1 1 d . . . . .
N2 N 0.7178(2) 0.47145(11) 0.78819(9) 0.0272(6) Uani 1 1 d . . . . .
N3 N 0.2570(2) 0.80386(10) 0.53769(8) 0.0234(5) Uani 1 1 d . . . . .
N4 N 0.2774(2) 0.70128(11) 0.53805(9) 0.0249(6) Uani 1 1 d . . . . .
N5 N 0.5161(2) 0.71100(11) 0.59915(9) 0.0269(6) Uani 1 1 d D . . . .
N6 N 0.5211(2) 0.77151(12) 0.45395(10) 0.0367(7) Uani 1 1 d . . . . .
N7 N 0.6168(2) 0.90334(13) 0.56077(10) 0.0391(7) Uani 1 1 d . . . . .
N8 N 0.8702(3) 0.75626(19) 0.53415(13) 0.0664(11) Uani 1 1 d . . . . .
N9 N 0.5707(3) 0.73276(13) 0.71786(11) 0.0413(7) Uani 1 1 d . . . . .
N10 N 0.9032(2) 0.72954(13) 0.65700(10) 0.0391(7) Uani 1 1 d . . . . .
N11 N 0.6518(2) 0.54113(12) 0.69511(9) 0.0320(6) Uani 1 1 d . . . . .
N12 N 0.7711(3) 0.57709(13) 0.57713(11) 0.0420(7) Uani 1 1 d . . . . .
C1 C 0.1332(3) 0.79893(13) 0.51707(12) 0.0297(7) Uani 1 1 d . . . . .
H1A H 0.110024 0.836208 0.499932 0.036 Uiso 1 1 calc R U . . .
H1B H 0.080571 0.793613 0.542211 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1208(3) 0.74657(14) 0.48441(12) 0.0323(7) Uani 1 1 d . . . . .
H2A H 0.168663 0.753081 0.457891 0.039 Uiso 1 1 calc R U . . .
H2B H 0.037522 0.741832 0.471896 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1621(3) 0.69149(14) 0.51092(12) 0.0317(7) Uani 1 1 d . . . . .
H3A H 0.103102 0.680044 0.532457 0.038 Uiso 1 1 calc R U . . .
H3B H 0.168906 0.658002 0.488752 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3233(2) 0.75558(13) 0.54889(10) 0.0228(6) Uani 1 1 d . . . . .
C5 C 0.5627(3) 0.79067(13) 0.54351(11) 0.0262(7) Uani 1 1 d . . . . .
C6 C 0.6665(3) 0.75248(14) 0.56408(11) 0.0284(7) Uani 1 1 d . . . . .
C7 C 0.5899(3) 0.85472(15) 0.55217(11) 0.0292(7) Uani 1 1 d . . . . .
C8 C 0.5395(3) 0.78058(13) 0.49317(12) 0.0271(7) Uani 1 1 d . . . . .
C9 C 0.7789(3) 0.75500(17) 0.54821(12) 0.0401(9) Uani 1 1 d . . . . .
C10 C 0.6309(2) 0.71184(13) 0.59530(10) 0.0240(7) Uani 1 1 d . . . . .
C11 C 0.6881(3) 0.44358(13) 0.74787(11) 0.0274(7) Uani 1 1 d . . . . .
C12 C 0.7428(3) 0.34688(14) 0.78701(11) 0.0311(7) Uani 1 1 d . . . . .
H12A H 0.828455 0.339316 0.787743 0.037 Uiso 1 1 calc R U . . .
H12B H 0.701883 0.307714 0.784507 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7167(3) 0.37753(14) 0.83148(11) 0.0328(8) Uani 1 1 d . . . . .
H13A H 0.753145 0.355071 0.858793 0.039 Uiso 1 1 calc R U . . .
H13B H 0.630701 0.379150 0.833520 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7666(3) 0.44023(14) 0.83111(11) 0.0308(7) Uani 1 1 d . . . . .
H14A H 0.745886 0.462486 0.858954 0.037 Uiso 1 1 calc R U . . .
H14B H 0.853502 0.438421 0.832042 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6528(3) 0.59053(14) 0.68261(11) 0.0290(7) Uani 1 1 d . . . . .
C16 C 0.6549(3) 0.64954(13) 0.66912(11) 0.0283(7) Uani 1 1 d . . . . .
C17 C 0.7123(3) 0.66997(13) 0.62624(11) 0.0265(7) Uani 1 1 d . . . . .
C18 C 0.6101(3) 0.69430(14) 0.69716(11) 0.0305(7) Uani 1 1 d . . . . .
C19 C 0.8212(3) 0.70366(13) 0.64195(11) 0.0288(7) Uani 1 1 d . . . . .
C20 C 0.7456(3) 0.61760(15) 0.59841(11) 0.0298(7) Uani 1 1 d . . . . .
C21 C 0.3302(3) 0.64598(13) 0.55641(11) 0.0263(7) Uani 1 1 d . . . . .
C22 C 0.3034(3) 0.62665(13) 0.60054(11) 0.0272(7) Uani 1 1 d . . . . .
C23 C 0.3604(3) 0.57530(14) 0.61917(12) 0.0313(7) Uani 1 1 d . . . . .
H23 H 0.346066 0.561866 0.649452 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4376(3) 0.54386(14) 0.59389(11) 0.0311(7) Uani 1 1 d . . . . .
H24 H 0.478692 0.510143 0.607426 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4550(3) 0.56141(13) 0.54917(11) 0.0292(7) Uani 1 1 d . . . . .
H25 H 0.505005 0.538132 0.531674 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4012(3) 0.61234(13) 0.52888(11) 0.0265(7) Uani 1 1 d . . . . .
C27 C 0.2632(4) 0.67498(18) 0.67724(13) 0.0505(10) Uani 1 1 d . . . . .
H27A H 0.202552 0.695963 0.692938 0.076 Uiso 1 1 calc R U . . .
H27B H 0.331083 0.701473 0.675391 0.076 Uiso 1 1 calc R U . . .
H27C H 0.287844 0.638878 0.694954 0.076 Uiso 1 1 calc R U . . .
C28 C 0.2133(3) 0.65724(15) 0.62802(12) 0.0352(8) Uani 1 1 d . . . . .
H28 H 0.187104 0.694695 0.610978 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1060(3) 0.61653(17) 0.62959(15) 0.0475(10) Uani 1 1 d . . . . .
H29A H 0.046810 0.636758 0.646547 0.071 Uiso 1 1 calc R U . . .
H29B H 0.129805 0.579024 0.645528 0.071 Uiso 1 1 calc R U . . .
H29C H 0.072688 0.607718 0.597688 0.071 Uiso 1 1 calc R U . . .
C31 C 0.3388(3) 0.98228(14) 0.57575(12) 0.0343(8) Uani 1 1 d . . . . .
H31 H 0.356857 1.022592 0.584378 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4185(3) 0.62774(14) 0.47886(11) 0.0310(7) Uani 1 1 d . . . . .
H33 H 0.387958 0.669257 0.472557 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5480(3) 0.62663(16) 0.46923(12) 0.0380(8) Uani 1 1 d . . . . .
H34A H 0.555876 0.642817 0.438017 0.057 Uiso 1 1 calc R U . . .
H34B H 0.576963 0.585243 0.470939 0.057 Uiso 1 1 calc R U . . .
H34C H 0.594155 0.651115 0.492575 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3473(3) 0.58480(15) 0.44547(12) 0.0380(8) Uani 1 1 d . . . . .
H35A H 0.361793 0.594148 0.413225 0.057 Uiso 1 1 calc R U . . .
H35B H 0.263255 0.589434 0.449127 0.057 Uiso 1 1 calc R U . . .
H35C H 0.371283 0.543398 0.452721 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2097(3) 0.91524(18) 0.43615(13) 0.0466(9) Uani 1 1 d . . . . .
H36A H 0.137684 0.899478 0.447691 0.070 Uiso 1 1 calc R U . . .
H36B H 0.211772 0.904131 0.403287 0.070 Uiso 1 1 calc R U . . .
H36C H 0.210872 0.959019 0.439079 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4282(3) 0.91134(15) 0.44440(12) 0.0365(8) Uani 1 1 d . . . . .
H37A H 0.497904 0.900048 0.465057 0.055 Uiso 1 1 calc R U . . .
H37B H 0.424698 0.955091 0.441414 0.055 Uiso 1 1 calc R U . . .
H37C H 0.432983 0.893353 0.413561 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3174(3) 0.88871(15) 0.46499(11) 0.0319(7) Uani 1 1 d . . . . .
H38 H 0.314440 0.844043 0.462084 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3168(3) 0.90533(13) 0.51657(11) 0.0268(7) Uani 1 1 d . . . . .
C40 C 0.2837(3) 0.88234(13) 0.59802(11) 0.0274(7) Uani 1 1 d . . . . .
C41 C 0.1143(3) 0.85205(16) 0.64284(13) 0.0409(9) Uani 1 1 d . . . . .
H41A H 0.087741 0.821717 0.664158 0.061 Uiso 1 1 calc R U . . .
H41B H 0.066387 0.849534 0.612794 0.061 Uiso 1 1 calc R U . . .
H41C H 0.105872 0.892022 0.656283 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3202(3) 0.84561(16) 0.68172(12) 0.0398(8) Uani 1 1 d . . . . .
H42A H 0.296589 0.814752 0.703228 0.060 Uiso 1 1 calc R U . . .
H42B H 0.310375 0.885348 0.695369 0.060 Uiso 1 1 calc R U . . .
H42C H 0.402911 0.839733 0.676273 0.060 Uiso 1 1 calc R U . . .
C43 C 0.2435(3) 0.84093(14) 0.63546(11) 0.0316(7) Uani 1 1 d . . . . .
H43 H 0.249908 0.798845 0.623958 0.038 Uiso 1 1 calc R U . . .
C44 C 0.3107(3) 0.94165(14) 0.60918(12) 0.0319(7) Uani 1 1 d . . . . .
H44 H 0.309778 0.954597 0.640603 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3409(3) 0.96467(14) 0.53010(12) 0.0322(7) Uani 1 1 d . . . . .
H46 H 0.358947 0.993233 0.507338 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2912(2) 0.86473(13) 0.55141(11) 0.0241(7) Uani 1 1 d . . . . .
C48 C 0.7042(3) 0.53602(13) 0.79313(11) 0.0287(7) Uani 1 1 d . . . . .
C49 C 0.5961(3) 0.55855(14) 0.80437(11) 0.0337(8) Uani 1 1 d . . . . .
C50 C 0.4908(3) 0.51896(16) 0.81222(13) 0.0419(9) Uani 1 1 d . . . . .
H50 H 0.508893 0.477346 0.802088 0.050 Uiso 1 1 calc R U . . .
C51 C 0.4735(3) 0.51689(18) 0.86409(14) 0.0513(10) Uani 1 1 d . . . . .
H51A H 0.405093 0.491869 0.868897 0.077 Uiso 1 1 calc R U . . .
H51B H 0.460484 0.557604 0.875352 0.077 Uiso 1 1 calc R U . . .
H51C H 0.543817 0.499875 0.881368 0.077 Uiso 1 1 calc R U . . .
C52 C 0.6969(3) 0.35097(13) 0.70235(10) 0.0257(7) Uani 1 1 d . . . . .
C53 C 0.5942(3) 0.31949(13) 0.68816(11) 0.0271(7) Uani 1 1 d . . . . .
C54 C 0.4839(3) 0.32303(15) 0.71385(11) 0.0322(7) Uani 1 1 d . . . . .
H54 H 0.501640 0.349246 0.741818 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4469(3) 0.26147(16) 0.73090(12) 0.0389(8) Uani 1 1 d . . . . .
H55A H 0.376916 0.265865 0.747932 0.058 Uiso 1 1 calc R U . . .
H55B H 0.511152 0.244224 0.751631 0.058 Uiso 1 1 calc R U . . .
H55C H 0.428747 0.234921 0.704044 0.058 Uiso 1 1 calc R U . . .
C56 C 0.3827(3) 0.35185(16) 0.68286(13) 0.0417(9) Uani 1 1 d . . . . .
H56A H 0.313682 0.355653 0.700511 0.063 Uiso 1 1 calc R U . . .
H56B H 0.362918 0.326643 0.655336 0.063 Uiso 1 1 calc R U . . .
H56C H 0.406704 0.391670 0.672916 0.063 Uiso 1 1 calc R U . . .
C57 C 0.5883(3) 0.62032(15) 0.81027(12) 0.0396(8) Uani 1 1 d . . . . .
H57 H 0.515242 0.637345 0.816719 0.047 Uiso 1 1 calc R U . . .
C58 C 0.6832(3) 0.65724(15) 0.80702(12) 0.0402(9) Uani 1 1 d . . . . .
H58 H 0.675872 0.699108 0.812110 0.048 Uiso 1 1 calc R U . . .
C59 C 0.7894(3) 0.63389(14) 0.79640(11) 0.0366(8) Uani 1 1 d . . . . .
H59 H 0.854461 0.659898 0.794001 0.044 Uiso 1 1 calc R U . . .
C60 C 0.8022(3) 0.57250(14) 0.78915(11) 0.0303(7) Uani 1 1 d . . . . .
C61 C 0.3783(3) 0.53972(19) 0.78325(17) 0.0605(12) Uani 1 1 d . . . . .
H61A H 0.316374 0.509634 0.785204 0.091 Uiso 1 1 calc R U . . .
H61B H 0.394309 0.544728 0.750604 0.091 Uiso 1 1 calc R U . . .
H61C H 0.352434 0.578047 0.795446 0.091 Uiso 1 1 calc R U . . .
C62 C 1.0138(3) 0.55520(18) 0.81721(13) 0.0464(9) Uani 1 1 d . . . . .
H62A H 1.088049 0.538396 0.808501 0.070 Uiso 1 1 calc R U . . .
H62B H 0.989771 0.533856 0.844524 0.070 Uiso 1 1 calc R U . . .
H62C H 1.024651 0.597826 0.824715 0.070 Uiso 1 1 calc R U . . .
C63 C 0.9193(3) 0.54827(15) 0.77671(11) 0.0353(8) Uani 1 1 d . . . . .
H63 H 0.909280 0.504443 0.770128 0.042 Uiso 1 1 calc R U . . .
C64 C 0.9593(3) 0.57801(17) 0.73289(13) 0.0453(9) Uani 1 1 d . . . . .
H64A H 1.034865 0.560949 0.726032 0.068 Uiso 1 1 calc R U . . .
H64B H 0.968118 0.621261 0.738162 0.068 Uiso 1 1 calc R U . . .
H64C H 0.900359 0.570872 0.706451 0.068 Uiso 1 1 calc R U . . .
C65 C 0.7975(3) 0.34836(13) 0.67810(11) 0.0289(7) Uani 1 1 d . . . . .
C66 C 0.9076(3) 0.38422(16) 0.69264(12) 0.0365(8) Uani 1 1 d . . . . .
H66 H 0.897939 0.402308 0.723850 0.044 Uiso 1 1 calc R U . . .
C67 C 0.9214(3) 0.43571(17) 0.65838(15) 0.0506(10) Uani 1 1 d . . . . .
H67A H 0.990355 0.459830 0.669294 0.076 Uiso 1 1 calc R U . . .
H67B H 0.850878 0.460970 0.656460 0.076 Uiso 1 1 calc R U . . .
H67C H 0.931923 0.419299 0.627446 0.076 Uiso 1 1 calc R U . . .
C68 C 1.0171(3) 0.34477(18) 0.69786(13) 0.0467(9) Uani 1 1 d . . . . .
H68A H 1.085550 0.369135 0.708979 0.070 Uiso 1 1 calc R U . . .
H68B H 1.029874 0.327079 0.667572 0.070 Uiso 1 1 calc R U . . .
H68C H 1.006384 0.312753 0.720399 0.070 Uiso 1 1 calc R U . . .
C69 C 0.7921(3) 0.31310(14) 0.63798(11) 0.0312(7) Uani 1 1 d . . . . .
H69 H 0.858415 0.311019 0.620427 0.037 Uiso 1 1 calc R U . . .
C70 C 0.6914(3) 0.28104(14) 0.62330(11) 0.0314(7) Uani 1 1 d . . . . .
H70 H 0.689749 0.256554 0.596231 0.038 Uiso 1 1 calc R U . . .
C71 C 0.5935(3) 0.28457(14) 0.64793(11) 0.0295(7) Uani 1 1 d . . . . .
H71 H 0.524496 0.262875 0.637301 0.035 Uiso 1 1 calc R U . . .
B1 B 0.4538(3) 0.76630(16) 0.57667(13) 0.0254(8) Uani 1 1 d . . . . .
B2 B 0.6175(3) 0.47564(16) 0.70271(14) 0.0314(8) Uani 1 1 d . . . . .
H1 H 0.444(3) 0.7995(16) 0.6045(13) 0.047 Uiso 1 1 d . U . . .
H2 H 0.522(3) 0.4727(16) 0.7099(12) 0.047 Uiso 1 1 d . U . . .
H3 H 0.633(3) 0.4524(16) 0.6683(13) 0.047 Uiso 1 1 d . U . . .
H4 H 0.490(3) 0.6883(14) 0.6247(9) 0.047 Uiso 1 1 d D U . . .
O13 O -0.0384(2) 0.62290(13) 0.44467(11) 0.0610(8) Uani 1 1 d . . . . .
C72 C -0.0357(4) 0.5674(2) 0.46968(17) 0.0679(13) Uani 1 1 d . . . . .
H72A H -0.032262 0.575130 0.503661 0.082 Uiso 1 1 calc R U . . .
H72B H 0.034721 0.543973 0.463330 0.082 Uiso 1 1 calc R U . . .
C73 C -0.1468(4) 0.5328(2) 0.45354(18) 0.0691(13) Uani 1 1 d . . . . .
H73A H -0.200998 0.531131 0.478442 0.083 Uiso 1 1 calc R U . . .
H73B H -0.127920 0.491456 0.444282 0.083 Uiso 1 1 calc R U . . .
C74 C -0.1554(3) 0.63049(19) 0.42366(16) 0.0556(11) Uani 1 1 d . . . . .
H74A H -0.155910 0.655294 0.395108 0.067 Uiso 1 1 calc R U . . .
H74B H -0.204913 0.650306 0.445604 0.067 Uiso 1 1 calc R U . . .
C75 C -0.2005(3) 0.56861(18) 0.41186(14) 0.0499(10) Uani 1 1 d . . . . .
H75A H -0.172526 0.553993 0.382343 0.060 Uiso 1 1 calc R U . . .
H75B H -0.287504 0.567179 0.409432 0.060 Uiso 1 1 calc R U . . .
O14 O -0.0678(3) 0.84137(15) 0.42399(14) 0.0848(11) Uani 1 1 d . . . . .
C76 C -0.0994(5) 0.7907(2) 0.3956(2) 0.098(2) Uani 1 1 d . . . . .
H76A H -0.100479 0.753938 0.414859 0.118 Uiso 1 1 calc R U . . .
H76B H -0.043125 0.784979 0.371833 0.118 Uiso 1 1 calc R U . . .
C77 C -0.2204(6) 0.8046(3) 0.3729(3) 0.126(2) Uani 1 1 d . U . . .
H77A H -0.217407 0.811323 0.338999 0.151 Uiso 1 1 calc R U . . .
H77B H -0.274239 0.770577 0.377086 0.151 Uiso 1 1 calc R U . . .
C79 C -0.2619(5) 0.8578(3) 0.3946(2) 0.0834(16) Uani 1 1 d . U . . .
H79A H -0.342975 0.852142 0.403374 0.100 Uiso 1 1 calc R U . . .
H79B H -0.260561 0.892789 0.373481 0.100 Uiso 1 1 calc R U . . .
C80 C -0.1755(6) 0.8661(3) 0.4376(2) 0.104(2) Uani 1 1 d . . . . .
H80A H -0.165967 0.909039 0.445784 0.125 Uiso 1 1 calc R U . . .
H80B H -0.201935 0.844188 0.464708 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.346(4) . ?
N1 C12 1.472(4) . ?
N1 C52 1.451(4) . ?
N2 C11 1.332(4) . ?
N2 C14 1.480(4) . ?
N2 C48 1.457(4) . ?
N3 C1 1.484(4) . ?
N3 C4 1.338(4) . ?
N3 C47 1.457(4) . ?
N4 C3 1.482(4) . ?
N4 C4 1.344(4) . ?
N4 C21 1.450(4) . ?
N5 C10 1.325(4) . ?
N5 B1 1.536(4) . ?
N5 H4 0.963(18) . ?
N6 C8 1.146(4) . ?
N7 C7 1.148(4) . ?
N8 C9 1.153(5) . ?
N9 C18 1.159(4) . ?
N10 C19 1.150(4) . ?
N11 C15 1.159(4) . ?
N11 B2 1.533(4) . ?
N12 C20 1.144(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.497(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 B1 1.641(4) . ?
C5 C6 1.532(4) . ?
C5 C7 1.478(4) . ?
C5 C8 1.465(4) . ?
C5 B1 1.724(5) . ?
C6 C9 1.402(5) . ?
C6 C10 1.365(4) . ?
C10 C17 1.541(4) . ?
C11 B2 1.629(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.505(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.373(4) . ?
C16 C17 1.521(4) . ?
C16 C18 1.409(5) . ?
C17 C19 1.485(4) . ?
C17 C20 1.485(4) . ?
C21 C22 1.402(4) . ?
C21 C26 1.403(4) . ?
C22 C23 1.399(4) . ?
C22 C28 1.516(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(4) . ?
C26 C33 1.511(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.528(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.529(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C44 1.381(5) . ?
C31 C46 1.373(5) . ?
C33 H33 1.0000 . ?
C33 C34 1.529(5) . ?
C33 C35 1.535(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C38 1.536(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.531(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.530(4) . ?
C39 C46 1.399(4) . ?
C39 C47 1.402(4) . ?
C40 C43 1.522(4) . ?
C40 C44 1.389(4) . ?
C40 C47 1.408(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C43 1.530(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.527(5) . ?
C43 H43 1.0000 . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C48 C49 1.398(5) . ?
C48 C60 1.396(4) . ?
C49 C50 1.525(5) . ?
C49 C57 1.392(5) . ?
C50 H50 1.0000 . ?
C50 C51 1.524(5) . ?
C50 C61 1.535(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.394(4) . ?
C52 C65 1.399(4) . ?
C53 C54 1.521(4) . ?
C53 C71 1.394(4) . ?
C54 H54 1.0000 . ?
C54 C55 1.531(5) . ?
C54 C56 1.533(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.371(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.379(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(5) . ?
C60 C63 1.515(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C63 1.520(5) . ?
C63 H63 1.0000 . ?
C63 C64 1.531(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.515(4) . ?
C65 C69 1.393(4) . ?
C66 H66 1.0000 . ?
C66 C67 1.531(5) . ?
C66 C68 1.525(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.385(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(5) . ?
C71 H71 0.9500 . ?
B1 H1 1.10(4) . ?
B2 H2 1.13(4) . ?
B2 H3 1.15(4) . ?
O13 C72 1.430(5) . ?
O13 C74 1.423(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.520(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C75 1.520(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.500(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O14 C76 1.420(6) . ?
O14 C80 1.435(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.505(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C79 1.442(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.520(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 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
C11 N1 C12 123.7(3) . . ?
C11 N1 C52 122.5(2) . . ?
C52 N1 C12 113.5(2) . . ?
C11 N2 C14 123.5(2) . . ?
C11 N2 C48 121.7(2) . . ?
C48 N2 C14 114.8(2) . . ?
C4 N3 C1 122.2(2) . . ?
C4 N3 C47 123.6(2) . . ?
C47 N3 C1 113.5(2) . . ?
C4 N4 C3 124.2(2) . . ?
C4 N4 C21 122.8(2) . . ?
C21 N4 C3 112.6(2) . . ?
C10 N5 B1 112.1(2) . . ?
C10 N5 H4 117(2) . . ?
B1 N5 H4 126(2) . . ?
C15 N11 B2 163.7(3) . . ?
N3 C1 H1A 109.7 . . ?
N3 C1 H1B 109.7 . . ?
N3 C1 C2 109.8(2) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C1 C2 C3 108.2(3) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
N4 C3 C2 111.6(2) . . ?
N4 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 N4 118.0(3) . . ?
N3 C4 B1 117.8(2) . . ?
N4 C4 B1 124.1(3) . . ?
C6 C5 B1 100.5(2) . . ?
C7 C5 C6 109.2(2) . . ?
C7 C5 B1 111.2(3) . . ?
C8 C5 C6 111.0(3) . . ?
C8 C5 C7 109.3(3) . . ?
C8 C5 B1 115.2(2) . . ?
C9 C6 C5 123.3(3) . . ?
C10 C6 C5 110.8(3) . . ?
C10 C6 C9 125.4(3) . . ?
N7 C7 C5 175.8(3) . . ?
N6 C8 C5 178.6(3) . . ?
N8 C9 C6 178.2(4) . . ?
N5 C10 C6 115.0(3) . . ?
N5 C10 C17 119.4(3) . . ?
C6 C10 C17 125.6(3) . . ?
N1 C11 B2 117.5(3) . . ?
N2 C11 N1 118.1(3) . . ?
N2 C11 B2 123.8(3) . . ?
N1 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
N1 C12 C13 111.0(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C12 C13 C14 108.0(3) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
N2 C14 C13 109.2(2) . . ?
N2 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N11 C15 C16 178.3(3) . . ?
C15 C16 C17 122.5(3) . . ?
C15 C16 C18 120.0(3) . . ?
C18 C16 C17 117.4(3) . . ?
C16 C17 C10 111.6(2) . . ?
C19 C17 C10 108.1(2) . . ?
C19 C17 C16 108.5(3) . . ?
C19 C17 C20 108.2(3) . . ?
C20 C17 C10 109.6(2) . . ?
C20 C17 C16 110.7(3) . . ?
N9 C18 C16 176.0(3) . . ?
N10 C19 C17 175.6(3) . . ?
N12 C20 C17 179.7(4) . . ?
C22 C21 N4 118.2(3) . . ?
C22 C21 C26 122.3(3) . . ?
C26 C21 N4 119.4(3) . . ?
C21 C22 C28 123.4(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C28 118.8(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C33 123.4(3) . . ?
C25 C26 C21 117.0(3) . . ?
C25 C26 C33 119.5(3) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C22 C28 C27 112.8(3) . . ?
C22 C28 H28 107.9 . . ?
C22 C28 C29 109.4(3) . . ?
C27 C28 H28 107.9 . . ?
C27 C28 C29 110.9(3) . . ?
C29 C28 H28 107.9 . . ?
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 . . ?
C44 C31 H31 119.8 . . ?
C46 C31 H31 119.8 . . ?
C46 C31 C44 120.3(3) . . ?
C26 C33 H33 108.0 . . ?
C26 C33 C34 112.6(3) . . ?
C26 C33 C35 110.2(3) . . ?
C34 C33 H33 108.0 . . ?
C34 C33 C35 109.9(3) . . ?
C35 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C36 H36A 109.5 . . ?
C38 C36 H36B 109.5 . . ?
C38 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C36 C38 H38 108.6 . . ?
C37 C38 C36 108.2(3) . . ?
C37 C38 H38 108.6 . . ?
C39 C38 C36 110.7(3) . . ?
C39 C38 C37 112.0(3) . . ?
C39 C38 H38 108.6 . . ?
C46 C39 C38 118.7(3) . . ?
C46 C39 C47 117.4(3) . . ?
C47 C39 C38 123.9(3) . . ?
C44 C40 C43 119.3(3) . . ?
C44 C40 C47 117.0(3) . . ?
C47 C40 C43 123.7(3) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
C43 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C40 C43 C41 111.0(3) . . ?
C40 C43 C42 112.9(3) . . ?
C40 C43 H43 107.4 . . ?
C41 C43 H43 107.4 . . ?
C42 C43 C41 110.4(3) . . ?
C42 C43 H43 107.4 . . ?
C31 C44 C40 121.6(3) . . ?
C31 C44 H44 119.2 . . ?
C40 C44 H44 119.2 . . ?
C31 C46 C39 121.1(3) . . ?
C31 C46 H46 119.5 . . ?
C39 C46 H46 119.5 . . ?
C39 C47 N3 118.5(3) . . ?
C39 C47 C40 122.4(3) . . ?
C40 C47 N3 118.6(3) . . ?
C49 C48 N2 118.8(3) . . ?
C60 C48 N2 118.3(3) . . ?
C60 C48 C49 122.7(3) . . ?
C48 C49 C50 123.5(3) . . ?
C57 C49 C48 116.9(3) . . ?
C57 C49 C50 119.6(3) . . ?
C49 C50 H50 107.9 . . ?
C49 C50 C61 112.1(3) . . ?
C51 C50 C49 109.8(3) . . ?
C51 C50 H50 107.9 . . ?
C51 C50 C61 111.2(3) . . ?
C61 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N1 119.2(3) . . ?
C53 C52 C65 122.7(3) . . ?
C65 C52 N1 118.0(3) . . ?
C52 C53 C54 122.9(3) . . ?
C52 C53 C71 117.6(3) . . ?
C71 C53 C54 119.4(3) . . ?
C53 C54 H54 107.9 . . ?
C53 C54 C55 112.1(3) . . ?
C53 C54 C56 110.6(3) . . ?
C55 C54 H54 107.9 . . ?
C55 C54 C56 110.3(3) . . ?
C56 C54 H54 107.9 . . ?
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 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C57 H57 119.1 . . ?
C58 C57 C49 121.7(3) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.3(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.7(3) . . ?
C60 C59 H59 119.6 . . ?
C48 C60 C63 122.9(3) . . ?
C59 C60 C48 117.6(3) . . ?
C59 C60 C63 119.5(3) . . ?
C50 C61 H61A 109.5 . . ?
C50 C61 H61B 109.5 . . ?
C50 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
C60 C63 C62 111.1(3) . . ?
C60 C63 H63 107.8 . . ?
C60 C63 C64 112.2(3) . . ?
C62 C63 H63 107.8 . . ?
C62 C63 C64 110.0(3) . . ?
C64 C63 H63 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C52 C65 C66 122.6(3) . . ?
C69 C65 C52 117.5(3) . . ?
C69 C65 C66 119.9(3) . . ?
C65 C66 H66 107.6 . . ?
C65 C66 C67 110.6(3) . . ?
C65 C66 C68 112.0(3) . . ?
C67 C66 H66 107.6 . . ?
C68 C66 H66 107.6 . . ?
C68 C66 C67 111.3(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69 119.5 . . ?
C70 C69 C65 121.0(3) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.1(3) . . ?
C71 C70 H70 119.9 . . ?
C53 C71 H71 119.5 . . ?
C70 C71 C53 121.0(3) . . ?
C70 C71 H71 119.5 . . ?
N5 B1 C4 116.8(3) . . ?
N5 B1 C5 99.0(2) . . ?
N5 B1 H1 107.8(18) . . ?
C4 B1 C5 116.4(2) . . ?
C4 B1 H1 107.7(18) . . ?
C5 B1 H1 108.4(18) . . ?
N11 B2 C11 114.7(3) . . ?
N11 B2 H2 110.2(18) . . ?
N11 B2 H3 104.3(18) . . ?
C11 B2 H2 104.0(18) . . ?
C11 B2 H3 112.8(18) . . ?
H2 B2 H3 111(3) . . ?
C74 O13 C72 107.0(3) . . ?
O13 C72 H72A 110.1 . . ?
O13 C72 H72B 110.1 . . ?
O13 C72 C73 107.9(3) . . ?
H72A C72 H72B 108.4 . . ?
C73 C72 H72A 110.1 . . ?
C73 C72 H72B 110.1 . . ?
C72 C73 H73A 111.0 . . ?
C72 C73 H73B 111.0 . . ?
C72 C73 C75 103.7(4) . . ?
H73A C73 H73B 109.0 . . ?
C75 C73 H73A 111.0 . . ?
C75 C73 H73B 111.0 . . ?
O13 C74 H74A 110.5 . . ?
O13 C74 H74B 110.5 . . ?
O13 C74 C75 105.9(3) . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
C73 C75 H75A 111.5 . . ?
C73 C75 H75B 111.5 . . ?
C74 C75 C73 101.5(3) . . ?
C74 C75 H75A 111.5 . . ?
C74 C75 H75B 111.5 . . ?
H75A C75 H75B 109.3 . . ?
C76 O14 C80 106.5(5) . . ?
O14 C76 H76A 110.7 . . ?
O14 C76 H76B 110.7 . . ?
O14 C76 C77 105.1(5) . . ?
H76A C76 H76B 108.8 . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
C76 C77 H77A 110.2 . . ?
C76 C77 H77B 110.2 . . ?
H77A C77 H77B 108.5 . . ?
C79 C77 C76 107.8(5) . . ?
C79 C77 H77A 110.2 . . ?
C79 C77 H77B 110.2 . . ?
C77 C79 H79A 111.0 . . ?
C77 C79 H79B 111.0 . . ?
C77 C79 C80 103.8(5) . . ?
H79A C79 H79B 109.0 . . ?
C80 C79 H79A 111.0 . . ?
C80 C79 H79B 111.0 . . ?
O14 C80 C79 103.7(5) . . ?
O14 C80 H80A 111.0 . . ?
O14 C80 H80B 111.0 . . ?
C79 C80 H80A 111.0 . . ?
C79 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C11 B2 N11 -151.2(3) . . . . ?
N1 C12 C13 C14 -51.6(3) . . . . ?
N1 C52 C53 C54 6.5(4) . . . . ?
N1 C52 C53 C71 -175.1(3) . . . . ?
N1 C52 C65 C66 -7.4(4) . . . . ?
N1 C52 C65 C69 175.5(3) . . . . ?
N2 C11 B2 N11 37.3(5) . . . . ?
N2 C48 C49 C50 0.5(5) . . . . ?
N2 C48 C49 C57 177.9(3) . . . . ?
N2 C48 C60 C59 -176.7(3) . . . . ?
N2 C48 C60 C63 4.3(4) . . . . ?
N3 C1 C2 C3 56.7(3) . . . . ?
N3 C4 B1 N5 166.1(3) . . . . ?
N3 C4 B1 C5 -77.3(3) . . . . ?
N4 C4 B1 N5 -11.6(4) . . . . ?
N4 C4 B1 C5 104.9(3) . . . . ?
N4 C21 C22 C23 -176.1(3) . . . . ?
N4 C21 C22 C28 6.0(4) . . . . ?
N4 C21 C26 C25 176.5(3) . . . . ?
N4 C21 C26 C33 -5.3(4) . . . . ?
N5 C10 C17 C16 -20.8(4) . . . . ?
N5 C10 C17 C19 -140.0(3) . . . . ?
N5 C10 C17 C20 102.2(3) . . . . ?
C1 N3 C4 N4 4.4(4) . . . . ?
C1 N3 C4 B1 -173.5(3) . . . . ?
C1 N3 C47 C39 -77.6(3) . . . . ?
C1 N3 C47 C40 95.0(3) . . . . ?
C1 C2 C3 N4 -48.2(4) . . . . ?
C3 N4 C4 N3 5.4(4) . . . . ?
C3 N4 C4 B1 -176.8(3) . . . . ?
C3 N4 C21 C22 -89.4(3) . . . . ?
C3 N4 C21 C26 87.6(3) . . . . ?
C4 N3 C1 C2 -36.6(4) . . . . ?
C4 N3 C47 C39 112.2(3) . . . . ?
C4 N3 C47 C40 -75.2(4) . . . . ?
C4 N4 C3 C2 18.1(4) . . . . ?
C4 N4 C21 C22 84.1(4) . . . . ?
C4 N4 C21 C26 -98.9(3) . . . . ?
C5 C6 C10 N5 4.1(4) . . . . ?
C5 C6 C10 C17 -174.0(3) . . . . ?
C6 C5 B1 N5 -12.4(3) . . . . ?
C6 C5 B1 C4 -138.5(3) . . . . ?
C6 C10 C17 C16 157.2(3) . . . . ?
C6 C10 C17 C19 38.0(4) . . . . ?
C6 C10 C17 C20 -79.8(4) . . . . ?
C7 C5 C6 C9 -63.7(4) . . . . ?
C7 C5 C6 C10 123.3(3) . . . . ?
C7 C5 B1 N5 -128.0(3) . . . . ?
C7 C5 B1 C4 105.9(3) . . . . ?
C8 C5 C6 C9 56.8(4) . . . . ?
C8 C5 C6 C10 -116.1(3) . . . . ?
C8 C5 B1 N5 106.9(3) . . . . ?
C8 C5 B1 C4 -19.2(4) . . . . ?
C9 C6 C10 N5 -168.7(3) . . . . ?
C9 C6 C10 C17 13.2(5) . . . . ?
C10 N5 B1 C4 142.0(3) . . . . ?
C10 N5 B1 C5 16.1(3) . . . . ?
C11 N1 C12 C13 21.9(4) . . . . ?
C11 N1 C52 C53 -100.4(3) . . . . ?
C11 N1 C52 C65 84.7(4) . . . . ?
C11 N2 C14 C13 -31.3(4) . . . . ?
C11 N2 C48 C49 86.7(4) . . . . ?
C11 N2 C48 C60 -97.0(4) . . . . ?
C12 N1 C11 N2 5.8(4) . . . . ?
C12 N1 C11 B2 -166.3(3) . . . . ?
C12 N1 C52 C53 85.5(3) . . . . ?
C12 N1 C52 C65 -89.4(3) . . . . ?
C12 C13 C14 N2 55.5(3) . . . . ?
C14 N2 C11 N1 -0.6(4) . . . . ?
C14 N2 C11 B2 171.0(3) . . . . ?
C14 N2 C48 C49 -93.3(3) . . . . ?
C14 N2 C48 C60 83.0(3) . . . . ?
C15 N11 B2 C11 -163.5(10) . . . . ?
C15 C16 C17 C10 131.6(3) . . . . ?
C15 C16 C17 C19 -109.4(3) . . . . ?
C15 C16 C17 C20 9.2(4) . . . . ?
C18 C16 C17 C10 -52.8(4) . . . . ?
C18 C16 C17 C19 66.2(3) . . . . ?
C18 C16 C17 C20 -175.2(3) . . . . ?
C21 N4 C3 C2 -168.5(3) . . . . ?
C21 N4 C4 N3 -167.3(3) . . . . ?
C21 N4 C4 B1 10.4(4) . . . . ?
C21 C22 C23 C24 -2.1(4) . . . . ?
C21 C22 C28 C27 -126.0(3) . . . . ?
C21 C22 C28 C29 110.1(3) . . . . ?
C21 C26 C33 C34 132.4(3) . . . . ?
C21 C26 C33 C35 -104.5(3) . . . . ?
C22 C21 C26 C25 -6.6(4) . . . . ?
C22 C21 C26 C33 171.6(3) . . . . ?
C22 C23 C24 C25 -2.9(5) . . . . ?
C23 C22 C28 C27 56.1(4) . . . . ?
C23 C22 C28 C29 -67.8(4) . . . . ?
C23 C24 C25 C26 3.3(5) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
C24 C25 C26 C33 -176.9(3) . . . . ?
C25 C26 C33 C34 -49.5(4) . . . . ?
C25 C26 C33 C35 73.6(4) . . . . ?
C26 C21 C22 C23 7.0(4) . . . . ?
C26 C21 C22 C28 -170.9(3) . . . . ?
C28 C22 C23 C24 175.9(3) . . . . ?
C36 C38 C39 C46 -71.7(4) . . . . ?
C36 C38 C39 C47 107.0(3) . . . . ?
C37 C38 C39 C46 49.2(4) . . . . ?
C37 C38 C39 C47 -132.1(3) . . . . ?
C38 C39 C46 C31 178.5(3) . . . . ?
C38 C39 C47 N3 -3.4(4) . . . . ?
C38 C39 C47 C40 -175.7(3) . . . . ?
C43 C40 C44 C31 -175.0(3) . . . . ?
C43 C40 C47 N3 1.0(4) . . . . ?
C43 C40 C47 C39 173.3(3) . . . . ?
C44 C31 C46 C39 -1.2(5) . . . . ?
C44 C40 C43 C41 78.3(4) . . . . ?
C44 C40 C43 C42 -46.4(4) . . . . ?
C44 C40 C47 N3 -176.5(3) . . . . ?
C44 C40 C47 C39 -4.2(4) . . . . ?
C46 C31 C44 C40 -0.1(5) . . . . ?
C46 C39 C47 N3 175.4(2) . . . . ?
C46 C39 C47 C40 3.1(4) . . . . ?
C47 N3 C1 C2 153.0(3) . . . . ?
C47 N3 C4 N4 173.8(3) . . . . ?
C47 N3 C4 B1 -4.1(4) . . . . ?
C47 C39 C46 C31 -0.3(4) . . . . ?
C47 C40 C43 C41 -99.2(3) . . . . ?
C47 C40 C43 C42 136.1(3) . . . . ?
C47 C40 C44 C31 2.7(4) . . . . ?
C48 N2 C11 N1 179.4(3) . . . . ?
C48 N2 C11 B2 -9.0(5) . . . . ?
C48 N2 C14 C13 148.8(3) . . . . ?
C48 C49 C50 C51 106.8(4) . . . . ?
C48 C49 C50 C61 -129.0(4) . . . . ?
C48 C49 C57 C58 -2.5(5) . . . . ?
C48 C60 C63 C62 -113.9(3) . . . . ?
C48 C60 C63 C64 122.5(3) . . . . ?
C49 C48 C60 C59 -0.6(5) . . . . ?
C49 C48 C60 C63 -179.6(3) . . . . ?
C49 C57 C58 C59 1.8(5) . . . . ?
C50 C49 C57 C58 175.1(3) . . . . ?
C52 N1 C11 N2 -167.7(3) . . . . ?
C52 N1 C11 B2 20.2(4) . . . . ?
C52 N1 C12 C13 -164.1(3) . . . . ?
C52 C53 C54 C55 -121.3(3) . . . . ?
C52 C53 C54 C56 115.2(3) . . . . ?
C52 C53 C71 C70 0.5(4) . . . . ?
C52 C65 C66 C67 -107.7(4) . . . . ?
C52 C65 C66 C68 127.6(3) . . . . ?
C52 C65 C69 C70 -1.2(4) . . . . ?
C53 C52 C65 C66 177.9(3) . . . . ?
C53 C52 C65 C69 0.7(4) . . . . ?
C54 C53 C71 C70 179.0(3) . . . . ?
C57 C49 C50 C51 -70.5(4) . . . . ?
C57 C49 C50 C61 53.6(4) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C58 C59 C60 C48 -0.1(5) . . . . ?
C58 C59 C60 C63 178.9(3) . . . . ?
C59 C60 C63 C62 67.1(4) . . . . ?
C59 C60 C63 C64 -56.5(4) . . . . ?
C60 C48 C49 C50 -175.6(3) . . . . ?
C60 C48 C49 C57 1.9(5) . . . . ?
C65 C52 C53 C54 -178.9(3) . . . . ?
C65 C52 C53 C71 -0.4(4) . . . . ?
C65 C69 C70 C71 1.3(5) . . . . ?
C66 C65 C69 C70 -178.4(3) . . . . ?
C69 C65 C66 C67 69.4(4) . . . . ?
C69 C65 C66 C68 -55.3(4) . . . . ?
C69 C70 C71 C53 -0.9(5) . . . . ?
C71 C53 C54 C55 60.3(4) . . . . ?
C71 C53 C54 C56 -63.2(4) . . . . ?
B1 N5 C10 C6 -14.2(4) . . . . ?
B1 N5 C10 C17 164.0(3) . . . . ?
B1 C5 C6 C9 179.2(3) . . . . ?
B1 C5 C6 C10 6.2(3) . . . . ?
O13 C72 C73 C75 9.4(5) . . . . ?
O13 C74 C75 C73 37.8(4) . . . . ?
C72 O13 C74 C75 -33.0(4) . . . . ?
C72 C73 C75 C74 -27.8(5) . . . . ?
C74 O13 C72 C73 14.3(5) . . . . ?
O14 C76 C77 C79 -9.2(8) . . . . ?
C76 O14 C80 C79 -37.1(6) . . . . ?
C76 C77 C79 C80 -12.8(7) . . . . ?
C77 C79 C80 O14 30.2(7) . . . . ?
C80 O14 C76 C77 29.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT601_mo_24102024APR_0m   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS <= 109 Ang**3
RESPONSE: The asymmetric unit contained two molecules of
tetrahydrofuran. Other solvent molecules, including THF, could not
be identified due to the absence of significant electron density. 
The highest positive residual electron density delta Rho(max) was 0.69 
electron cubic angstroms. Moreover, the remainin electron density peaks 
did not correspond to any discernible solvent geometry an were therefore 
considered as random peaks and hence ignored.
;
# start Validation Reply Form
_vrf_RINTA01_mo_24102024APR_0m   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This is due to the poor quality diffraction data 
collected from single crystals which are THF solvates. The 
inclusion of THF in the crystals make them fragile, hence not 
so quality crystals for SC-XRD measurements. Several attempts 
were made to recrystallize the sample, however, all those trials
were futile and produced similar kind of crytals.
;
####################################################################### 
# 
# 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_mo_BM_001_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2493697'
loop_
_audit_author_name
_audit_author_address
'Rajesh G. Gonnade'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H49 B N2 O4'
_chemical_formula_sum            'C34 H49 B N2 O4'
_chemical_formula_weight         560.56
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.2979(8)
_cell_length_b                   17.8752(8)
_cell_length_c                   19.8239(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6484.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    232105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.1512
_exptl_absorpt_correction_T_min  0.0971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            331220
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5293
_reflns_number_total             6362
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.091
_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)+(0.0447P)²+4.3315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) C3A(0.5) H3C(0.5) H3D(0.5)
2.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C23(H23), C26(H26), C29(H29), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C3A(H3C,H3D), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.53449(7) 0.32637(6) 0.14811(6) 0.0322(3) Uani 1 1 d . . . . .
O2 O 0.43104(7) 0.39266(8) 0.13525(6) 0.0390(3) Uani 1 1 d . . . . .
O3 O 0.42424(6) 0.29288(6) 0.38490(6) 0.0283(3) Uani 1 1 d . . . . .
O4 O 0.40696(6) 0.41560(6) 0.36479(6) 0.0308(3) Uani 1 1 d . . . . .
N1 N 0.66152(6) 0.29774(7) 0.28395(6) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.68645(6) 0.41717(7) 0.24736(6) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.63808(8) 0.36753(8) 0.27165(7) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.73748(8) 0.27332(9) 0.27199(10) 0.0325(4) Uani 1 1 d . . . . .
H2A H 0.750983 0.235034 0.305862 0.039 Uiso 1 1 calc R U . A 1
H2B H 0.740992 0.250109 0.226767 0.039 Uiso 1 1 calc R U . A 1
C3 C 0.78843(16) 0.33560(18) 0.27616(17) 0.0251(6) Uani 0.5 1 d . . P B 1
H3A H 0.836747 0.319108 0.259325 0.030 Uiso 0.5 1 calc R U P B 1
H3B H 0.794265 0.350194 0.324037 0.030 Uiso 0.5 1 calc R U P B 1
C3A C 0.77680(17) 0.32248(17) 0.22425(19) 0.0291(7) Uani 0.5 1 d . . P B 2
H3C H 0.829802 0.311800 0.227033 0.035 Uiso 0.5 1 calc R U P B 2
H3D H 0.760553 0.310983 0.177758 0.035 Uiso 0.5 1 calc R U P B 2
C4 C 0.76481(8) 0.40062(9) 0.23756(10) 0.0310(4) Uani 1 1 d . . . . .
H4A H 0.774138 0.391533 0.189054 0.037 Uiso 1 1 calc R U . B 1
H4B H 0.794002 0.444640 0.251420 0.037 Uiso 1 1 calc R U . B 1
C5 C 0.66624(7) 0.49418(8) 0.23414(7) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.66695(8) 0.54569(8) 0.28765(7) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.68989(8) 0.52443(9) 0.35895(7) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.687156 0.468717 0.362796 0.029 Uiso 1 1 calc R U . . .
C8 C 0.63996(10) 0.55783(10) 0.41303(8) 0.0323(4) Uani 1 1 d . . . . .
H8A H 0.589058 0.544956 0.402971 0.048 Uiso 1 1 calc R U . . .
H8B H 0.645475 0.612365 0.413493 0.048 Uiso 1 1 calc R U . . .
H8C H 0.653375 0.537580 0.457270 0.048 Uiso 1 1 calc R U . . .
C9 C 0.76963(9) 0.54773(11) 0.37128(9) 0.0367(4) Uani 1 1 d . . . . .
H9A H 0.800953 0.525415 0.336602 0.055 Uiso 1 1 calc R U . . .
H9B H 0.785204 0.530286 0.415889 0.055 Uiso 1 1 calc R U . . .
H9C H 0.773568 0.602362 0.369221 0.055 Uiso 1 1 calc R U . . .
C10 C 0.64869(8) 0.61950(8) 0.27302(8) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.647273 0.655212 0.308481 0.028 Uiso 1 1 calc R U . . .
C11 C 0.63255(8) 0.64198(8) 0.20789(8) 0.0244(3) Uani 1 1 d . . . . .
H11 H 0.619389 0.692458 0.199124 0.029 Uiso 1 1 calc R U . . .
C12 C 0.63560(8) 0.59097(8) 0.15569(8) 0.0232(3) Uani 1 1 d . . . . .
H12 H 0.626104 0.607253 0.110926 0.028 Uiso 1 1 calc R U . . .
C13 C 0.65235(8) 0.51601(8) 0.16742(7) 0.0207(3) Uani 1 1 d . . . . .
C14 C 0.65714(9) 0.46181(9) 0.10850(8) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.655594 0.409726 0.126859 0.029 Uiso 1 1 calc R U . . .
C15 C 0.72975(10) 0.47191(10) 0.07048(9) 0.0347(4) Uani 1 1 d . . . . .
H15A H 0.732882 0.435071 0.033989 0.052 Uiso 1 1 calc R U . . .
H15B H 0.770607 0.464643 0.101764 0.052 Uiso 1 1 calc R U . . .
H15C H 0.732018 0.522470 0.051471 0.052 Uiso 1 1 calc R U . . .
C16 C 0.59367(10) 0.47101(9) 0.05903(8) 0.0309(4) Uani 1 1 d . . . . .
H16A H 0.594868 0.430354 0.025888 0.046 Uiso 1 1 calc R U . . .
H16B H 0.598142 0.519150 0.035739 0.046 Uiso 1 1 calc R U . . .
H16C H 0.547325 0.469426 0.083767 0.046 Uiso 1 1 calc R U . . .
C17 C 0.61943(8) 0.24196(8) 0.32054(8) 0.0212(3) Uani 1 1 d . . . . .
C18 C 0.61423(8) 0.24802(8) 0.39093(8) 0.0232(3) Uani 1 1 d . . . . .
C19 C 0.57785(8) 0.19085(9) 0.42524(8) 0.0263(3) Uani 1 1 d . . . . .
H19 H 0.572688 0.193785 0.472853 0.032 Uiso 1 1 calc R U . . .
C20 C 0.54932(8) 0.13027(9) 0.39129(8) 0.0272(3) Uani 1 1 d . . . . .
H20 H 0.524512 0.092162 0.415613 0.033 Uiso 1 1 calc R U . . .
C21 C 0.55656(8) 0.12458(9) 0.32202(8) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.536934 0.082289 0.299331 0.030 Uiso 1 1 calc R U . . .
C22 C 0.59223(8) 0.17997(8) 0.28495(8) 0.0219(3) Uani 1 1 d . . . . .
C23 C 0.60075(8) 0.17045(8) 0.20889(8) 0.0236(3) Uani 1 1 d . . . . .
H23 H 0.620098 0.218357 0.189918 0.028 Uiso 1 1 calc R U . . .
C24 C 0.52764(9) 0.15346(10) 0.17459(8) 0.0293(4) Uani 1 1 d . . . . .
H24A H 0.534312 0.152990 0.125542 0.044 Uiso 1 1 calc R U . . .
H24B H 0.491942 0.192036 0.186762 0.044 Uiso 1 1 calc R U . . .
H24C H 0.509857 0.104460 0.189515 0.044 Uiso 1 1 calc R U . . .
C25 C 0.65507(9) 0.10786(9) 0.19184(9) 0.0302(4) Uani 1 1 d . . . . .
H25A H 0.662709 0.106121 0.142940 0.045 Uiso 1 1 calc R U . . .
H25B H 0.635450 0.059795 0.207275 0.045 Uiso 1 1 calc R U . . .
H25C H 0.701731 0.117665 0.214433 0.045 Uiso 1 1 calc R U . . .
C26 C 0.64813(9) 0.31149(9) 0.43129(8) 0.0283(4) Uani 1 1 d . . . . .
H26 H 0.669603 0.347952 0.398571 0.034 Uiso 1 1 calc R U . . .
C27 C 0.59197(11) 0.35327(11) 0.47400(9) 0.0388(4) Uani 1 1 d . . . . .
H27A H 0.616103 0.394218 0.498174 0.058 Uiso 1 1 calc R U . . .
H27B H 0.569992 0.318717 0.506579 0.058 Uiso 1 1 calc R U . . .
H27C H 0.553766 0.373703 0.444657 0.058 Uiso 1 1 calc R U . . .
C28 C 0.71051(11) 0.28209(11) 0.47605(11) 0.0462(5) Uani 1 1 d . . . . .
H28A H 0.734214 0.324188 0.498949 0.069 Uiso 1 1 calc R U . . .
H28B H 0.746406 0.255874 0.447999 0.069 Uiso 1 1 calc R U . . .
H28C H 0.690643 0.247487 0.509728 0.069 Uiso 1 1 calc R U . . .
C29 C 0.49138(8) 0.40371(8) 0.23868(8) 0.0235(3) Uani 1 1 d . . . . .
H29 H 0.458615 0.447959 0.244842 0.028 Uiso 1 1 calc R U . . .
C30 C 0.48742(8) 0.34402(8) 0.29463(7) 0.0207(3) Uani 1 1 d . . . . .
H30 H 0.494545 0.290876 0.280321 0.025 Uiso 1 1 calc R U . . .
C31 C 0.43595(8) 0.35706(8) 0.34960(8) 0.0228(3) Uani 1 1 d . . . . .
C32 C 0.37894(11) 0.30034(11) 0.44340(10) 0.0419(5) Uani 1 1 d . . . . .
H32A H 0.372444 0.251236 0.464556 0.063 Uiso 1 1 calc R U . . .
H32B H 0.331178 0.320344 0.430161 0.063 Uiso 1 1 calc R U . . .
H32C H 0.402176 0.334548 0.475530 0.063 Uiso 1 1 calc R U . . .
C33 C 0.49089(9) 0.37014(9) 0.17127(8) 0.0265(3) Uani 1 1 d . . . . .
C34 C 0.42151(12) 0.35507(13) 0.07159(10) 0.0494(5) Uani 1 1 d . . . . .
H34A H 0.375606 0.371388 0.050797 0.074 Uiso 1 1 calc R U . . .
H34B H 0.420019 0.300881 0.078984 0.074 Uiso 1 1 calc R U . . .
H34C H 0.462415 0.367356 0.041664 0.074 Uiso 1 1 calc R U . . .
B1 B 0.55783(9) 0.39755(9) 0.29071(9) 0.0202(3) Uani 1 1 d . . . . .
H1 H 0.5605(10) 0.4426(10) 0.3290(9) 0.030 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C33 1.208(2) . ?
O2 C33 1.3681(19) . ?
O2 C34 1.440(2) . ?
O3 C31 1.3609(19) . ?
O3 C32 1.432(2) . ?
O4 C31 1.2113(19) . ?
N1 C1 1.3417(18) . ?
N1 C2 1.4760(19) . ?
N1 C17 1.4536(18) . ?
N2 C1 1.3426(18) . ?
N2 C4 1.4768(19) . ?
N2 C5 1.4493(18) . ?
C1 B1 1.608(2) . ?
C2 C3 1.454(4) . ?
C2 C3A 1.478(4) . ?
C3 C4 1.457(3) . ?
C3A C4 1.438(4) . ?
C5 C6 1.405(2) . ?
C5 C13 1.402(2) . ?
C6 C7 1.523(2) . ?
C6 C10 1.392(2) . ?
C7 C8 1.530(2) . ?
C7 C9 1.537(2) . ?
C10 C11 1.384(2) . ?
C11 C12 1.380(2) . ?
C12 C13 1.394(2) . ?
C13 C14 1.520(2) . ?
C14 C15 1.538(2) . ?
C14 C16 1.529(2) . ?
C17 C18 1.403(2) . ?
C17 C22 1.405(2) . ?
C18 C19 1.397(2) . ?
C18 C26 1.520(2) . ?
C19 C20 1.378(2) . ?
C20 C21 1.383(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.525(2) . ?
C23 C24 1.531(2) . ?
C23 C25 1.534(2) . ?
C26 C27 1.527(2) . ?
C26 C28 1.538(2) . ?
C29 C30 1.541(2) . ?
C29 C33 1.465(2) . ?
C29 B1 1.598(2) . ?
C30 C31 1.459(2) . ?
C30 B1 1.607(2) . ?

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
C33 O2 C34 114.64(15) . . ?
C31 O3 C32 115.41(13) . . ?
C1 N1 C2 123.15(12) . . ?
C1 N1 C17 124.00(12) . . ?
C17 N1 C2 112.10(11) . . ?
C1 N2 C4 123.70(12) . . ?
C1 N2 C5 121.63(12) . . ?
C5 N2 C4 114.47(11) . . ?
N1 C1 N2 117.97(13) . . ?
N1 C1 B1 124.01(12) . . ?
N2 C1 B1 117.75(12) . . ?
N1 C2 C3A 112.66(17) . . ?
C3 C2 N1 111.60(17) . . ?
C2 C3 C4 113.0(2) . . ?
C4 C3A C2 112.7(2) . . ?
C3 C4 N2 112.25(16) . . ?
C3A C4 N2 111.52(17) . . ?
C6 C5 N2 118.92(13) . . ?
C13 C5 N2 118.76(13) . . ?
C13 C5 C6 122.12(13) . . ?
C5 C6 C7 122.68(13) . . ?
C10 C6 C5 117.50(14) . . ?
C10 C6 C7 119.76(13) . . ?
C6 C7 C8 112.86(13) . . ?
C6 C7 C9 109.98(13) . . ?
C8 C7 C9 110.47(14) . . ?
C11 C10 C6 121.39(14) . . ?
C12 C11 C10 119.93(14) . . ?
C11 C12 C13 121.25(14) . . ?
C5 C13 C14 122.48(13) . . ?
C12 C13 C5 117.68(14) . . ?
C12 C13 C14 119.81(13) . . ?
C13 C14 C15 110.58(13) . . ?
C13 C14 C16 112.36(13) . . ?
C16 C14 C15 109.22(13) . . ?
C18 C17 N1 118.63(13) . . ?
C18 C17 C22 122.44(13) . . ?
C22 C17 N1 118.57(13) . . ?
C17 C18 C26 123.61(14) . . ?
C19 C18 C17 117.41(14) . . ?
C19 C18 C26 118.95(14) . . ?
C20 C19 C18 121.19(15) . . ?
C19 C20 C21 120.43(15) . . ?
C20 C21 C22 121.02(15) . . ?
C17 C22 C23 123.25(13) . . ?
C21 C22 C17 117.46(14) . . ?
C21 C22 C23 119.29(14) . . ?
C22 C23 C24 111.83(13) . . ?
C22 C23 C25 111.42(13) . . ?
C24 C23 C25 108.88(13) . . ?
C18 C26 C27 112.48(14) . . ?
C18 C26 C28 110.57(14) . . ?
C27 C26 C28 110.28(15) . . ?
C30 C29 B1 61.54(10) . . ?
C33 C29 C30 111.89(13) . . ?
C33 C29 B1 124.41(13) . . ?
C29 C30 B1 61.00(10) . . ?
C31 C30 C29 117.22(13) . . ?
C31 C30 B1 117.30(13) . . ?
O3 C31 C30 110.56(13) . . ?
O4 C31 O3 122.11(14) . . ?
O4 C31 C30 127.32(14) . . ?
O1 C33 O2 121.40(15) . . ?
O1 C33 C29 127.44(14) . . ?
O2 C33 C29 111.13(14) . . ?
C29 B1 C1 124.46(13) . . ?
C29 B1 C30 57.46(9) . . ?
C30 B1 C1 123.01(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 B1 C29 -99.09(18) . . . . ?
N1 C1 B1 C30 -28.5(2) . . . . ?
N1 C2 C3 C4 -47.8(3) . . . . ?
N1 C2 C3A C4 44.3(3) . . . . ?
N1 C17 C18 C19 -175.59(13) . . . . ?
N1 C17 C18 C26 2.2(2) . . . . ?
N1 C17 C22 C21 175.50(13) . . . . ?
N1 C17 C22 C23 -3.7(2) . . . . ?
N2 C1 B1 C29 86.95(18) . . . . ?
N2 C1 B1 C30 157.55(14) . . . . ?
N2 C5 C6 C7 1.5(2) . . . . ?
N2 C5 C6 C10 178.74(12) . . . . ?
N2 C5 C13 C12 -177.72(13) . . . . ?
N2 C5 C13 C14 0.5(2) . . . . ?
C1 N1 C2 C3 26.3(3) . . . . ?
C1 N1 C2 C3A -20.4(3) . . . . ?
C1 N1 C17 C18 -75.63(18) . . . . ?
C1 N1 C17 C22 111.05(16) . . . . ?
C1 N2 C4 C3 -18.5(3) . . . . ?
C1 N2 C4 C3A 28.7(3) . . . . ?
C1 N2 C5 C6 83.45(17) . . . . ?
C1 N2 C5 C13 -101.62(16) . . . . ?
C2 N1 C1 N2 -0.1(2) . . . . ?
C2 N1 C1 B1 -174.01(14) . . . . ?
C2 N1 C17 C18 94.67(16) . . . . ?
C2 N1 C17 C22 -78.65(17) . . . . ?
C2 C3 C4 N2 44.3(3) . . . . ?
C2 C3A C4 N2 -47.6(3) . . . . ?
C4 N2 C1 N1 -4.0(2) . . . . ?
C4 N2 C1 B1 170.30(14) . . . . ?
C4 N2 C5 C6 -91.53(16) . . . . ?
C4 N2 C5 C13 83.40(17) . . . . ?
C5 N2 C1 N1 -178.54(13) . . . . ?
C5 N2 C1 B1 -4.2(2) . . . . ?
C5 N2 C4 C3 156.31(19) . . . . ?
C5 N2 C4 C3A -156.5(2) . . . . ?
C5 C6 C7 C8 -137.27(15) . . . . ?
C5 C6 C7 C9 98.88(17) . . . . ?
C5 C6 C10 C11 -1.9(2) . . . . ?
C5 C13 C14 C15 -100.92(16) . . . . ?
C5 C13 C14 C16 136.76(15) . . . . ?
C6 C5 C13 C12 -3.0(2) . . . . ?
C6 C5 C13 C14 175.23(13) . . . . ?
C6 C10 C11 C12 -1.1(2) . . . . ?
C7 C6 C10 C11 175.42(13) . . . . ?
C10 C6 C7 C8 45.55(19) . . . . ?
C10 C6 C7 C9 -78.30(18) . . . . ?
C10 C11 C12 C13 2.2(2) . . . . ?
C11 C12 C13 C5 -0.2(2) . . . . ?
C11 C12 C13 C14 -178.43(14) . . . . ?
C12 C13 C14 C15 77.24(18) . . . . ?
C12 C13 C14 C16 -45.09(19) . . . . ?
C13 C5 C6 C7 -173.26(13) . . . . ?
C13 C5 C6 C10 4.0(2) . . . . ?
C17 N1 C1 N2 169.18(13) . . . . ?
C17 N1 C1 B1 -4.8(2) . . . . ?
C17 N1 C2 C3 -144.09(19) . . . . ?
C17 N1 C2 C3A 169.2(2) . . . . ?
C17 C18 C19 C20 1.1(2) . . . . ?
C17 C18 C26 C27 123.38(16) . . . . ?
C17 C18 C26 C28 -112.83(17) . . . . ?
C17 C22 C23 C24 -128.69(15) . . . . ?
C17 C22 C23 C25 109.20(16) . . . . ?
C18 C17 C22 C21 2.4(2) . . . . ?
C18 C17 C22 C23 -176.80(14) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C18 C26 C27 -58.87(19) . . . . ?
C19 C18 C26 C28 64.91(19) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C20 C21 C22 C17 -0.9(2) . . . . ?
C20 C21 C22 C23 178.39(14) . . . . ?
C21 C22 C23 C24 52.07(18) . . . . ?
C21 C22 C23 C25 -70.03(17) . . . . ?
C22 C17 C18 C19 -2.5(2) . . . . ?
C22 C17 C18 C26 175.23(14) . . . . ?
C26 C18 C19 C20 -176.80(14) . . . . ?
C29 C30 C31 O3 164.11(12) . . . . ?
C29 C30 C31 O4 -17.1(2) . . . . ?
C29 C30 B1 C1 -112.70(16) . . . . ?
C30 C29 C33 O1 -59.8(2) . . . . ?
C30 C29 C33 O2 118.09(14) . . . . ?
C30 C29 B1 C1 110.23(16) . . . . ?
C31 C30 B1 C1 139.69(14) . . . . ?
C31 C30 B1 C29 -107.60(15) . . . . ?
C32 O3 C31 O4 -3.6(2) . . . . ?
C32 O3 C31 C30 175.31(14) . . . . ?
C33 C29 C30 C31 -133.91(14) . . . . ?
C33 C29 C30 B1 118.36(14) . . . . ?
C33 C29 B1 C1 12.0(2) . . . . ?
C33 C29 B1 C30 -98.20(16) . . . . ?
C34 O2 C33 O1 5.4(2) . . . . ?
C34 O2 C33 C29 -172.63(15) . . . . ?
B1 C29 C30 C31 107.73(15) . . . . ?
B1 C29 C33 O1 9.9(3) . . . . ?
B1 C29 C33 O2 -172.23(14) . . . . ?
B1 C30 C31 O3 -126.26(14) . . . . ?
B1 C30 C31 O4 52.6(2) . . . . ?

_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_mo_apr_240725_a
_database_code_depnum_ccdc_archive 'CCDC 2493691'
loop_
_audit_author_name
_audit_author_address
'Rajesh G. Gonnade'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H45 B N2 O4'
_chemical_formula_sum            'C32 H45 B N2 O4'
_chemical_formula_weight         532.51
_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'
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                   9.2071(6)
_cell_length_b                   10.1666(6)
_cell_length_c                   32.2381(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.399(2)
_cell_angle_gamma                90
_cell_volume                     3016.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    92644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.235
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.1497
_exptl_absorpt_correction_T_min  0.1167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            149855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5231
_reflns_number_total             6931
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0086(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.066
_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)+(0.0373P)²+2.0886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C29(H29)
1.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C30(H30A,H30B), C2(H2A,H2B)
1.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C7(H7), C8(H8), C9(H9)
1.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.53266(12) 0.46111(12) 0.38259(3) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.71138(14) 0.37148(13) 0.34640(4) 0.0337(3) Uani 1 1 d . . . . .
O3 O 0.76062(13) 0.74006(13) 0.38154(4) 0.0300(3) Uani 1 1 d . . . . .
O4 O 0.58720(13) 0.89443(12) 0.37645(4) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.19266(14) 0.58999(14) 0.41639(4) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.19704(14) 0.54242(15) 0.35091(4) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.03827(17) 0.56328(19) 0.40562(5) 0.0256(4) Uani 1 1 d . . . . .
H1A H -0.024729 0.636932 0.414128 0.031 Uiso 1 1 calc R U . . .
H1B H 0.004706 0.481136 0.418804 0.031 Uiso 1 1 calc R U . . .
C10 C 0.18258(19) 0.74649(18) 0.28759(6) 0.0287(4) Uani 1 1 d . . . . .
H10 H 0.181937 0.760347 0.318290 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2763(2) 0.85358(19) 0.26857(6) 0.0358(4) Uani 1 1 d . . . . .
H11A H 0.376717 0.844411 0.278917 0.054 Uiso 1 1 calc R U . . .
H11B H 0.238872 0.940204 0.276310 0.054 Uiso 1 1 calc R U . . .
H11C H 0.273304 0.844876 0.238290 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0264(2) 0.7632(2) 0.27035(7) 0.0444(5) Uani 1 1 d . . . . .
H12A H -0.034406 0.691659 0.280590 0.067 Uiso 1 1 calc R U . . .
H12B H 0.026668 0.760780 0.239967 0.067 Uiso 1 1 calc R U . . .
H12C H -0.012494 0.847767 0.279528 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2886(2) 0.27392(19) 0.33534(6) 0.0313(4) Uani 1 1 d . . . . .
H13 H 0.301617 0.317963 0.362912 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1426(2) 0.2030(2) 0.33515(8) 0.0515(6) Uani 1 1 d . . . . .
H14A H 0.064555 0.267163 0.338882 0.077 Uiso 1 1 calc R U . . .
H14B H 0.141899 0.138838 0.357831 0.077 Uiso 1 1 calc R U . . .
H14C H 0.127476 0.157399 0.308608 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4103(2) 0.1738(2) 0.33135(7) 0.0384(5) Uani 1 1 d . . . . .
H15A H 0.504136 0.219248 0.331955 0.058 Uiso 1 1 calc R U . . .
H15B H 0.397955 0.126196 0.305060 0.058 Uiso 1 1 calc R U . . .
H15C H 0.407075 0.111331 0.354474 0.058 Uiso 1 1 calc R U . . .
C16 C 0.22654(17) 0.62297(16) 0.45909(5) 0.0196(3) Uani 1 1 d . . . . .
C17 C 0.23102(17) 0.75490(16) 0.47074(5) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.23924(18) 0.78318(17) 0.51322(5) 0.0245(4) Uani 1 1 d . . . . .
H18 H 0.240827 0.872281 0.522094 0.029 Uiso 1 1 calc R U . . .
C19 C 0.24509(18) 0.68390(17) 0.54250(5) 0.0239(4) Uani 1 1 d . . . . .
H19 H 0.248915 0.705089 0.571207 0.029 Uiso 1 1 calc R U . . .
C20 C 0.24538(17) 0.55346(17) 0.53001(5) 0.0215(3) Uani 1 1 d . . . . .
H20 H 0.252871 0.485886 0.550305 0.026 Uiso 1 1 calc R U . . .
C21 C 0.23483(16) 0.51988(16) 0.48808(5) 0.0195(3) Uani 1 1 d . . . . .
C22 C 0.24195(17) 0.37693(16) 0.47482(5) 0.0220(3) Uani 1 1 d . . . . .
H22 H 0.202361 0.370748 0.445724 0.026 Uiso 1 1 calc R U . . .
C23 C 0.40067(19) 0.33294(18) 0.47477(6) 0.0290(4) Uani 1 1 d . . . . .
H23A H 0.406097 0.241748 0.465081 0.044 Uiso 1 1 calc R U . . .
H23B H 0.442338 0.338996 0.502972 0.044 Uiso 1 1 calc R U . . .
H23C H 0.455357 0.389868 0.456233 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1518(2) 0.28649(18) 0.50188(6) 0.0309(4) Uani 1 1 d . . . . .
H24A H 0.150084 0.197835 0.489942 0.046 Uiso 1 1 calc R U . . .
H24B H 0.052343 0.320374 0.503122 0.046 Uiso 1 1 calc R U . . .
H24C H 0.195063 0.283215 0.529934 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2273(2) 0.86598(18) 0.43919(5) 0.0290(4) Uani 1 1 d . . . . .
H25 H 0.246033 0.827204 0.411315 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3457(2) 0.96632(19) 0.44866(6) 0.0373(5) Uani 1 1 d . . . . .
H26A H 0.347493 1.031742 0.426348 0.056 Uiso 1 1 calc R U . . .
H26B H 0.439975 0.921756 0.450741 0.056 Uiso 1 1 calc R U . . .
H26C H 0.326028 1.010238 0.474991 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0775(2) 0.9320(2) 0.43708(7) 0.0449(5) Uani 1 1 d . . . . .
H27A H 0.078967 1.004957 0.417216 0.067 Uiso 1 1 calc R U . . .
H27B H 0.053724 0.965726 0.464571 0.067 Uiso 1 1 calc R U . . .
H27C H 0.004091 0.867570 0.428097 0.067 Uiso 1 1 calc R U . . .
C29 C 0.52892(17) 0.68317(17) 0.35072(5) 0.0215(3) Uani 1 1 d . . . . .
H29 H 0.453386 0.732788 0.334314 0.026 Uiso 1 1 calc R U . . .
C30 C 0.60605(18) 0.57988(17) 0.32447(5) 0.0241(4) Uani 1 1 d . . . . .
H30A H 0.546717 0.558273 0.299363 0.029 Uiso 1 1 calc R U . . .
H30B H 0.701594 0.613197 0.315730 0.029 Uiso 1 1 calc R U . . .
C31 C 0.62520(18) 0.46011(18) 0.35158(5) 0.0244(4) Uani 1 1 d . . . . .
C32 C 0.63838(18) 0.77188(17) 0.37077(5) 0.0230(3) Uani 1 1 d . . . . .
C33 C 0.6882(2) 0.9847(2) 0.39612(7) 0.0385(5) Uani 1 1 d . . . . .
H33A H 0.640614 1.069941 0.399974 0.058 Uiso 1 1 calc R U . . .
H33B H 0.772714 0.996000 0.378579 0.058 Uiso 1 1 calc R U . . .
H33C H 0.719763 0.949576 0.423169 0.058 Uiso 1 1 calc R U . . .
B1 B 0.4570(2) 0.59163(19) 0.38795(5) 0.0208(4) Uani 1 1 d . . . . .
H1 H 0.483(2) 0.6336(19) 0.4189(6) 0.031 Uiso 1 1 d . U . . .
C2 C 0.03943(19) 0.5500(2) 0.35900(5) 0.0343(4) Uani 1 1 d . . . . .
H2A H -0.011770 0.469311 0.349601 0.041 Uiso 1 1 calc R U . . .
H2B H -0.005676 0.627352 0.345182 0.041 Uiso 1 1 calc R U . . .
C3 C 0.27910(17) 0.57239(15) 0.38437(4) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.29014(18) 0.38075(17) 0.30214(5) 0.0240(3) Uani 1 1 d . . . . .
C5 C 0.24571(17) 0.51042(17) 0.31009(5) 0.0216(3) Uani 1 1 d . . . . .
C6 C 0.23779(17) 0.60825(17) 0.27932(5) 0.0227(3) Uani 1 1 d . . . . .
C7 C 0.27992(19) 0.57345(19) 0.23954(5) 0.0274(4) Uani 1 1 d . . . . .
H7 H 0.276236 0.637112 0.217966 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3271(2) 0.44708(19) 0.23114(5) 0.0305(4) Uani 1 1 d . . . . .
H8 H 0.356343 0.425348 0.203930 0.037 Uiso 1 1 calc R U . . .
C9 C 0.33211(19) 0.35242(19) 0.26177(5) 0.0290(4) Uani 1 1 d . . . . .
H9 H 0.364720 0.266349 0.255292 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C31 1.3294(19) . ?
O1 B1 1.511(2) . ?
O2 C31 1.215(2) . ?
O3 C32 1.214(2) . ?
O4 C32 1.346(2) . ?
O4 C33 1.442(2) . ?
N1 C1 1.480(2) . ?
N1 C16 1.4435(19) . ?
N1 C3 1.3309(19) . ?
N2 C2 1.483(2) . ?
N2 C3 1.337(2) . ?
N2 C5 1.4378(19) . ?
C1 C2 1.509(2) . ?
C10 C11 1.527(3) . ?
C10 C12 1.538(3) . ?
C10 C6 1.520(2) . ?
C13 C14 1.525(3) . ?
C13 C15 1.522(3) . ?
C13 C4 1.525(2) . ?
C16 C17 1.393(2) . ?
C16 C21 1.405(2) . ?
C17 C18 1.399(2) . ?
C17 C25 1.520(2) . ?
C18 C19 1.382(2) . ?
C19 C20 1.386(2) . ?
C20 C21 1.395(2) . ?
C21 C22 1.517(2) . ?
C22 C23 1.528(2) . ?
C22 C24 1.527(2) . ?
C25 C26 1.518(3) . ?
C25 C27 1.534(3) . ?
C29 C30 1.534(2) . ?
C29 C32 1.488(2) . ?
C29 B1 1.668(2) . ?
C30 C31 1.507(2) . ?
B1 C3 1.651(2) . ?
C4 C5 1.406(2) . ?
C4 C9 1.397(2) . ?
C5 C6 1.406(2) . ?
C6 C7 1.394(2) . ?
C7 C8 1.385(3) . ?
C8 C9 1.379(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
C31 O1 B1 113.49(13) . . ?
C32 O4 C33 115.15(14) . . ?
C16 N1 C1 116.77(12) . . ?
C3 N1 C1 112.48(12) . . ?
C3 N1 C16 130.66(13) . . ?
C3 N2 C2 112.50(13) . . ?
C3 N2 C5 127.40(13) . . ?
C5 N2 C2 120.06(13) . . ?
N1 C1 C2 102.71(12) . . ?
C11 C10 C12 107.97(16) . . ?
C6 C10 C11 113.22(15) . . ?
C6 C10 C12 110.63(16) . . ?
C15 C13 C14 109.51(17) . . ?
C15 C13 C4 113.43(15) . . ?
C4 C13 C14 110.94(15) . . ?
C17 C16 N1 119.01(14) . . ?
C17 C16 C21 122.56(14) . . ?
C21 C16 N1 117.90(14) . . ?
C16 C17 C18 117.52(15) . . ?
C16 C17 C25 122.34(14) . . ?
C18 C17 C25 120.14(15) . . ?
C19 C18 C17 121.24(16) . . ?
C18 C19 C20 120.04(15) . . ?
C19 C20 C21 121.00(15) . . ?
C16 C21 C22 121.96(14) . . ?
C20 C21 C16 117.59(15) . . ?
C20 C21 C22 120.33(14) . . ?
C21 C22 C23 109.18(13) . . ?
C21 C22 C24 112.84(13) . . ?
C24 C22 C23 110.96(14) . . ?
C17 C25 C27 111.12(15) . . ?
C26 C25 C17 111.13(15) . . ?
C26 C25 C27 110.80(16) . . ?
C30 C29 B1 102.26(13) . . ?
C32 C29 C30 109.68(13) . . ?
C32 C29 B1 107.59(12) . . ?
C31 C30 C29 106.40(13) . . ?
O1 C31 C30 111.23(14) . . ?
O2 C31 O1 122.80(16) . . ?
O2 C31 C30 125.97(15) . . ?
O3 C32 O4 122.21(15) . . ?
O3 C32 C29 125.18(16) . . ?
O4 C32 C29 112.61(14) . . ?
O1 B1 C29 102.44(12) . . ?
O1 B1 C3 110.33(13) . . ?
C3 B1 C29 115.24(13) . . ?
N2 C2 C1 102.15(13) . . ?
N1 C3 N2 108.64(13) . . ?
N1 C3 B1 122.75(13) . . ?
N2 C3 B1 128.58(13) . . ?
C5 C4 C13 122.14(15) . . ?
C9 C4 C13 120.97(16) . . ?
C9 C4 C5 116.86(16) . . ?
C4 C5 N2 118.54(14) . . ?
C6 C5 N2 118.29(15) . . ?
C6 C5 C4 123.03(14) . . ?
C5 C6 C10 122.84(14) . . ?
C7 C6 C10 119.84(15) . . ?
C7 C6 C5 117.31(16) . . ?
C8 C7 C6 120.71(16) . . ?
C9 C8 C7 120.85(16) . . ?
C8 C9 C4 121.21(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 B1 C3 N1 112.75(16) . . . . ?
O1 B1 C3 N2 -69.6(2) . . . . ?
N1 C1 C2 N2 11.66(19) . . . . ?
N1 C16 C17 C18 169.27(14) . . . . ?
N1 C16 C17 C25 -10.8(2) . . . . ?
N1 C16 C21 C20 -170.40(13) . . . . ?
N1 C16 C21 C22 13.5(2) . . . . ?
N2 C5 C6 C10 1.1(2) . . . . ?
N2 C5 C6 C7 -177.41(14) . . . . ?
C1 N1 C16 C17 -93.19(18) . . . . ?
C1 N1 C16 C21 78.65(19) . . . . ?
C1 N1 C3 N2 3.50(19) . . . . ?
C1 N1 C3 B1 -178.40(15) . . . . ?
C10 C6 C7 C8 -178.38(16) . . . . ?
C11 C10 C6 C5 135.86(17) . . . . ?
C11 C10 C6 C7 -45.7(2) . . . . ?
C12 C10 C6 C5 -102.79(19) . . . . ?
C12 C10 C6 C7 75.7(2) . . . . ?
C13 C4 C5 N2 -0.2(2) . . . . ?
C13 C4 C5 C6 -175.95(15) . . . . ?
C13 C4 C9 C8 176.85(17) . . . . ?
C14 C13 C4 C5 89.5(2) . . . . ?
C14 C13 C4 C9 -88.5(2) . . . . ?
C15 C13 C4 C5 -146.72(17) . . . . ?
C15 C13 C4 C9 35.3(2) . . . . ?
C16 N1 C1 C2 173.11(15) . . . . ?
C16 N1 C3 N2 179.74(15) . . . . ?
C16 N1 C3 B1 -2.2(3) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C16 C17 C25 C26 -131.73(17) . . . . ?
C16 C17 C25 C27 104.4(2) . . . . ?
C16 C21 C22 C23 95.74(18) . . . . ?
C16 C21 C22 C24 -140.38(16) . . . . ?
C17 C16 C21 C20 1.1(2) . . . . ?
C17 C16 C21 C22 -175.02(15) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C17 C25 C26 48.2(2) . . . . ?
C18 C17 C25 C27 -75.6(2) . . . . ?
C18 C19 C20 C21 -2.2(2) . . . . ?
C19 C20 C21 C16 1.1(2) . . . . ?
C19 C20 C21 C22 177.31(15) . . . . ?
C20 C21 C22 C23 -80.31(18) . . . . ?
C20 C21 C22 C24 43.6(2) . . . . ?
C21 C16 C17 C18 -2.2(2) . . . . ?
C21 C16 C17 C25 177.81(15) . . . . ?
C25 C17 C18 C19 -178.95(15) . . . . ?
C29 C30 C31 O1 20.73(18) . . . . ?
C29 C30 C31 O2 -160.20(17) . . . . ?
C29 B1 C3 N1 -131.86(16) . . . . ?
C29 B1 C3 N2 45.8(2) . . . . ?
C30 C29 C32 O3 -31.4(2) . . . . ?
C30 C29 C32 O4 149.32(13) . . . . ?
C30 C29 B1 O1 12.61(15) . . . . ?
C30 C29 B1 C3 -107.22(15) . . . . ?
C31 O1 B1 C29 -0.77(16) . . . . ?
C31 O1 B1 C3 122.42(14) . . . . ?
C32 C29 C30 C31 94.72(15) . . . . ?
C32 C29 B1 O1 -102.88(14) . . . . ?
C32 C29 B1 C3 137.29(14) . . . . ?
C33 O4 C32 O3 0.1(2) . . . . ?
C33 O4 C32 C29 179.48(14) . . . . ?
B1 O1 C31 O2 168.70(16) . . . . ?
B1 O1 C31 C30 -12.20(18) . . . . ?
B1 C29 C30 C31 -19.24(16) . . . . ?
B1 C29 C32 O3 79.13(19) . . . . ?
B1 C29 C32 O4 -100.20(15) . . . . ?
C2 N2 C3 N1 5.1(2) . . . . ?
C2 N2 C3 B1 -172.87(17) . . . . ?
C2 N2 C5 C4 -99.99(19) . . . . ?
C2 N2 C5 C6 76.0(2) . . . . ?
C3 N1 C1 C2 -10.1(2) . . . . ?
C3 N1 C16 C17 90.7(2) . . . . ?
C3 N1 C16 C21 -97.4(2) . . . . ?
C3 N2 C2 C1 -11.0(2) . . . . ?
C3 N2 C5 C4 82.5(2) . . . . ?
C3 N2 C5 C6 -101.5(2) . . . . ?
C4 C5 C6 C10 176.88(15) . . . . ?
C4 C5 C6 C7 -1.6(2) . . . . ?
C5 N2 C2 C1 171.21(15) . . . . ?
C5 N2 C3 N1 -177.31(15) . . . . ?
C5 N2 C3 B1 4.7(3) . . . . ?
C5 C4 C9 C8 -1.3(3) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C9 C4 C5 N2 177.94(14) . . . . ?
C9 C4 C5 C6 2.2(2) . . . . ?

_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_mo_APR_21223_a
_database_code_depnum_ccdc_archive 'CCDC 2493693'
loop_
_audit_author_name
_audit_author_address
'Rajesh G. Gonnade'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H47 B N2 O4'
_chemical_formula_sum            'C33 H47 B N2 O4'
_chemical_formula_weight         546.53
_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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.7284(18)
_cell_length_b                   9.7573(10)
_cell_length_c                   18.4994(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.683(3)
_cell_angle_gamma                90
_cell_volume                     3016.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    103189
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.471
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            122470
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.035
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8866
_reflns_number_total             9605
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.041
_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)+(0.0670P)²+1.3147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.18125
 -0.18125
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.41602(9) 0.56148(15) 0.51510(8) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.38859(11) 0.39456(18) 0.59295(9) 0.0306(4) Uani 1 1 d . . . . .
O3 O 0.56040(12) 0.32423(19) 0.44290(13) 0.0437(5) Uani 1 1 d . . . . .
O4 O 0.65912(10) 0.47503(16) 0.42934(9) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.51399(9) 0.86556(15) 0.43149(8) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.47298(10) 0.85774(16) 0.54816(8) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.49276(11) 0.79027(17) 0.48830(10) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.47253(13) 1.00925(19) 0.55231(11) 0.0189(3) Uani 1 1 d . . . . .
H2A H 0.526638 1.042818 0.567304 0.023 Uiso 1 1 calc R U . . .
H2B H 0.434874 1.039502 0.588828 0.023 Uiso 1 1 calc R U . . .
C3 C 0.44741(12) 1.06792(19) 0.47938(11) 0.0185(3) Uani 1 1 d . . . . .
H3A H 0.448017 1.169322 0.481179 0.022 Uiso 1 1 calc R U . . .
H3B H 0.392622 1.037323 0.464651 0.022 Uiso 1 1 calc R U . . .
C4 C 0.50660(13) 1.01653(18) 0.42635(11) 0.0192(4) Uani 1 1 d . . . . .
H4A H 0.488361 1.042564 0.376553 0.023 Uiso 1 1 calc R U . . .
H4B H 0.559474 1.059374 0.437075 0.023 Uiso 1 1 calc R U . . .
C5 C 0.54786(11) 0.80322(18) 0.36883(9) 0.0133(3) Uani 1 1 d . . . . .
C6 C 0.49646(11) 0.76908(19) 0.30905(10) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.52969(12) 0.7061(2) 0.24999(10) 0.0191(4) Uani 1 1 d . . . . .
H7 H 0.496111 0.679064 0.209656 0.023 Uiso 1 1 calc R U . . .
C8 C 0.61155(12) 0.6824(2) 0.24956(11) 0.0210(4) Uani 1 1 d . . . . .
H8 H 0.633374 0.636865 0.209587 0.025 Uiso 1 1 calc R U . . .
C9 C 0.66176(12) 0.7249(2) 0.30731(11) 0.0185(3) Uani 1 1 d . . . . .
H9 H 0.717842 0.711226 0.305373 0.022 Uiso 1 1 calc R U . . .
C10 C 0.63118(11) 0.78745(19) 0.36817(10) 0.0150(3) Uani 1 1 d . . . . .
C11 C 0.40730(11) 0.7988(2) 0.30714(10) 0.0174(3) Uani 1 1 d . . . . .
H11 H 0.393550 0.835744 0.355420 0.021 Uiso 1 1 calc R U . . .
C12 C 0.35722(13) 0.6694(2) 0.29186(13) 0.0236(4) Uani 1 1 d . . . . .
H12A H 0.372971 0.598220 0.327072 0.035 Uiso 1 1 calc R U . . .
H12B H 0.366322 0.636452 0.242881 0.035 Uiso 1 1 calc R U . . .
H12C H 0.300375 0.690933 0.295852 0.035 Uiso 1 1 calc R U . . .
C13 C 0.38584(14) 0.9072(3) 0.24968(14) 0.0285(5) Uani 1 1 d . . . . .
H13A H 0.420651 0.987222 0.257210 0.043 Uiso 1 1 calc R U . . .
H13B H 0.329886 0.934892 0.253566 0.043 Uiso 1 1 calc R U . . .
H13C H 0.393225 0.868965 0.201465 0.043 Uiso 1 1 calc R U . . .
C14 C 0.68845(12) 0.8465(2) 0.42676(11) 0.0180(3) Uani 1 1 d . . . . .
H14 H 0.656797 0.870565 0.469504 0.022 Uiso 1 1 calc R U . . .
C15 C 0.72500(14) 0.9789(2) 0.39782(13) 0.0258(4) Uani 1 1 d . . . . .
H15A H 0.759675 1.020929 0.435823 0.039 Uiso 1 1 calc R U . . .
H15B H 0.682068 1.042904 0.383190 0.039 Uiso 1 1 calc R U . . .
H15C H 0.756581 0.957456 0.355974 0.039 Uiso 1 1 calc R U . . .
C16 C 0.75641(14) 0.7504(2) 0.45235(14) 0.0288(5) Uani 1 1 d . . . . .
H16A H 0.789431 0.795466 0.490517 0.043 Uiso 1 1 calc R U . . .
H16B H 0.789471 0.728454 0.411562 0.043 Uiso 1 1 calc R U . . .
H16C H 0.733802 0.665814 0.471361 0.043 Uiso 1 1 calc R U . . .
C17 C 0.45793(11) 0.79058(19) 0.61617(10) 0.0151(3) Uani 1 1 d . . . . .
C18 C 0.37876(12) 0.7553(2) 0.63134(10) 0.0175(3) Uani 1 1 d . . . . .
C19 C 0.36595(13) 0.6998(2) 0.69942(11) 0.0223(4) Uani 1 1 d . . . . .
H19 H 0.313401 0.673149 0.710842 0.027 Uiso 1 1 calc R U . . .
C20 C 0.42830(14) 0.6829(2) 0.75068(11) 0.0251(4) Uani 1 1 d . . . . .
H20 H 0.418308 0.644438 0.796555 0.030 Uiso 1 1 calc R U . . .
C21 C 0.50501(14) 0.7220(2) 0.73504(11) 0.0236(4) Uani 1 1 d . . . . .
H21 H 0.547200 0.711134 0.770768 0.028 Uiso 1 1 calc R U . . .
C22 C 0.52175(12) 0.7774(2) 0.66762(10) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.60636(12) 0.8263(2) 0.65472(11) 0.0206(4) Uani 1 1 d . . . . .
H23 H 0.607964 0.857170 0.603254 0.025 Uiso 1 1 calc R U . . .
C24 C 0.66951(13) 0.7151(2) 0.66729(13) 0.0263(4) Uani 1 1 d . . . . .
H24A H 0.721324 0.748720 0.652149 0.039 Uiso 1 1 calc R U . . .
H24B H 0.654100 0.633553 0.638979 0.039 Uiso 1 1 calc R U . . .
H24C H 0.673675 0.691374 0.718806 0.039 Uiso 1 1 calc R U . . .
C25 C 0.62685(16) 0.9494(3) 0.70351(14) 0.0319(5) Uani 1 1 d . . . . .
H25A H 0.681889 0.978812 0.696128 0.048 Uiso 1 1 calc R U . . .
H25B H 0.621798 0.923255 0.754237 0.048 Uiso 1 1 calc R U . . .
H25C H 0.589981 1.024895 0.691379 0.048 Uiso 1 1 calc R U . . .
C26 C 0.30880(12) 0.7821(2) 0.57802(11) 0.0206(4) Uani 1 1 d . . . . .
H26 H 0.329839 0.787486 0.528387 0.025 Uiso 1 1 calc R U . . .
C27 C 0.24468(14) 0.6695(3) 0.57790(14) 0.0294(5) Uani 1 1 d . . . . .
H27A H 0.207593 0.681337 0.535763 0.044 Uiso 1 1 calc R U . . .
H27B H 0.215116 0.675895 0.622273 0.044 Uiso 1 1 calc R U . . .
H27C H 0.270402 0.579508 0.575571 0.044 Uiso 1 1 calc R U . . .
C28 C 0.26983(14) 0.9203(3) 0.59491(13) 0.0282(4) Uani 1 1 d . . . . .
H28A H 0.223153 0.934853 0.561794 0.042 Uiso 1 1 calc R U . . .
H28B H 0.308587 0.994234 0.588806 0.042 Uiso 1 1 calc R U . . .
H28C H 0.252887 0.919965 0.644909 0.042 Uiso 1 1 calc R U . . .
C29 C 0.56349(12) 0.53196(19) 0.51323(11) 0.0184(3) Uani 1 1 d . . . . .
H29 H 0.607787 0.593933 0.531002 0.022 Uiso 1 1 calc R U . . .
C30 C 0.52616(14) 0.4563(2) 0.57553(12) 0.0225(4) Uani 1 1 d . . . . .
H30A H 0.543726 0.359380 0.576725 0.027 Uiso 1 1 calc R U . . .
H30B H 0.542522 0.499572 0.622309 0.027 Uiso 1 1 calc R U . . .
C31 C 0.43641(13) 0.4647(2) 0.56258(11) 0.0205(4) Uani 1 1 d . . . . .
C32 C 0.59141(13) 0.4317(2) 0.45862(13) 0.0229(4) Uani 1 1 d . . . . .
C33 C 0.69272(15) 0.3864(3) 0.37684(15) 0.0336(5) Uani 1 1 d . . . . .
H33A H 0.741646 0.427713 0.359477 0.050 Uiso 1 1 calc R U . . .
H33B H 0.653962 0.373389 0.336031 0.050 Uiso 1 1 calc R U . . .
H33C H 0.705495 0.297458 0.399146 0.050 Uiso 1 1 calc R U . . .
B1 B 0.48607(13) 0.6205(2) 0.47738(11) 0.0163(4) Uani 1 1 d . . . . .
H1 H 0.4778(18) 0.602(3) 0.4211(16) 0.024 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C31 1.323(2) . ?
O1 B1 1.506(3) . ?
O2 C31 1.211(3) . ?
O3 C32 1.200(3) . ?
O4 C32 1.346(3) . ?
O4 C33 1.435(3) . ?
N1 C1 1.344(2) . ?
N1 C4 1.481(2) . ?
N1 C5 1.448(2) . ?
N2 C1 1.343(2) . ?
N2 C2 1.480(2) . ?
N2 C17 1.451(2) . ?
C1 B1 1.672(3) . ?
C2 C3 1.507(3) . ?
C3 C4 1.512(3) . ?
C5 C6 1.409(2) . ?
C5 C10 1.403(3) . ?
C6 C7 1.392(3) . ?
C6 C11 1.518(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.398(3) . ?
C10 C14 1.526(3) . ?
C11 C12 1.534(3) . ?
C11 C13 1.530(3) . ?
C14 C15 1.537(3) . ?
C14 C16 1.531(3) . ?
C17 C18 1.409(3) . ?
C17 C22 1.403(3) . ?
C18 C19 1.396(3) . ?
C18 C26 1.518(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.523(3) . ?
C23 C24 1.525(3) . ?
C23 C25 1.531(3) . ?
C26 C27 1.535(3) . ?
C26 C28 1.536(3) . ?
C29 C30 1.527(3) . ?
C29 C32 1.497(3) . ?
C29 B1 1.668(3) . ?
C30 C31 1.511(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
C31 O1 B1 113.47(16) . . ?
C32 O4 C33 116.53(18) . . ?
C1 N1 C4 124.72(15) . . ?
C1 N1 C5 121.62(14) . . ?
C5 N1 C4 113.66(14) . . ?
C1 N2 C2 122.30(15) . . ?
C1 N2 C17 123.58(15) . . ?
C17 N2 C2 113.86(14) . . ?
N1 C1 B1 117.76(15) . . ?
N2 C1 N1 117.47(15) . . ?
N2 C1 B1 124.59(15) . . ?
N2 C2 C3 109.56(15) . . ?
C2 C3 C4 106.94(16) . . ?
N1 C4 C3 110.10(15) . . ?
C6 C5 N1 118.72(16) . . ?
C10 C5 N1 118.64(16) . . ?
C10 C5 C6 122.51(16) . . ?
C5 C6 C11 122.42(16) . . ?
C7 C6 C5 117.98(17) . . ?
C7 C6 C11 119.60(17) . . ?
C8 C7 C6 120.53(18) . . ?
C7 C8 C9 120.38(18) . . ?
C8 C9 C10 121.21(17) . . ?
C5 C10 C14 122.93(17) . . ?
C9 C10 C5 117.12(17) . . ?
C9 C10 C14 119.71(17) . . ?
C6 C11 C12 112.00(16) . . ?
C6 C11 C13 110.27(16) . . ?
C13 C11 C12 109.42(18) . . ?
C10 C14 C15 108.48(16) . . ?
C10 C14 C16 114.89(17) . . ?
C16 C14 C15 108.72(17) . . ?
C18 C17 N2 119.07(17) . . ?
C22 C17 N2 118.20(17) . . ?
C22 C17 C18 122.34(17) . . ?
C17 C18 C26 122.12(17) . . ?
C19 C18 C17 117.36(18) . . ?
C19 C18 C26 120.45(18) . . ?
C20 C19 C18 121.4(2) . . ?
C21 C20 C19 120.01(19) . . ?
C20 C21 C22 121.3(2) . . ?
C17 C22 C23 123.24(17) . . ?
C21 C22 C17 117.55(18) . . ?
C21 C22 C23 119.14(17) . . ?
C22 C23 C24 113.25(18) . . ?
C22 C23 C25 109.73(17) . . ?
C24 C23 C25 109.52(18) . . ?
C18 C26 C27 113.26(19) . . ?
C18 C26 C28 109.94(17) . . ?
C27 C26 C28 108.98(18) . . ?
C30 C29 B1 102.31(15) . . ?
C32 C29 C30 110.18(16) . . ?
C32 C29 B1 109.33(17) . . ?
C31 C30 C29 107.00(16) . . ?
O1 C31 C30 111.55(17) . . ?
O2 C31 O1 123.8(2) . . ?
O2 C31 C30 124.6(2) . . ?
O3 C32 O4 122.6(2) . . ?
O3 C32 C29 126.1(2) . . ?
O4 C32 C29 111.18(18) . . ?
O1 B1 C1 111.82(15) . . ?
O1 B1 C29 102.97(15) . . ?
C29 B1 C1 114.74(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 B1 O1 -140.97(16) . . . . ?
N1 C1 B1 C29 102.25(19) . . . . ?
N1 C5 C6 C7 -178.42(16) . . . . ?
N1 C5 C6 C11 1.7(2) . . . . ?
N1 C5 C10 C9 179.03(16) . . . . ?
N1 C5 C10 C14 -6.7(3) . . . . ?
N2 C1 B1 O1 34.1(2) . . . . ?
N2 C1 B1 C29 -82.7(2) . . . . ?
N2 C2 C3 C4 -58.8(2) . . . . ?
N2 C17 C18 C19 -175.51(17) . . . . ?
N2 C17 C18 C26 1.5(3) . . . . ?
N2 C17 C22 C21 175.17(17) . . . . ?
N2 C17 C22 C23 -1.8(3) . . . . ?
C1 N1 C4 C3 -19.6(3) . . . . ?
C1 N1 C5 C6 94.5(2) . . . . ?
C1 N1 C5 C10 -89.6(2) . . . . ?
C1 N2 C2 C3 33.8(2) . . . . ?
C1 N2 C17 C18 -93.6(2) . . . . ?
C1 N2 C17 C22 93.4(2) . . . . ?
C2 N2 C1 N1 1.2(3) . . . . ?
C2 N2 C1 B1 -173.87(17) . . . . ?
C2 N2 C17 C18 92.2(2) . . . . ?
C2 N2 C17 C22 -80.8(2) . . . . ?
C2 C3 C4 N1 51.9(2) . . . . ?
C4 N1 C1 N2 -8.8(3) . . . . ?
C4 N1 C1 B1 166.62(17) . . . . ?
C4 N1 C5 C6 -86.1(2) . . . . ?
C4 N1 C5 C10 89.7(2) . . . . ?
C5 N1 C1 N2 170.45(16) . . . . ?
C5 N1 C1 B1 -14.1(2) . . . . ?
C5 N1 C4 C3 161.10(16) . . . . ?
C5 C6 C7 C8 -2.2(3) . . . . ?
C5 C6 C11 C12 -124.78(19) . . . . ?
C5 C6 C11 C13 113.1(2) . . . . ?
C5 C10 C14 C15 -100.9(2) . . . . ?
C5 C10 C14 C16 137.25(19) . . . . ?
C6 C5 C10 C9 -5.3(3) . . . . ?
C6 C5 C10 C14 169.02(17) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C7 C6 C11 C12 55.3(2) . . . . ?
C7 C6 C11 C13 -66.8(2) . . . . ?
C7 C8 C9 C10 2.5(3) . . . . ?
C8 C9 C10 C5 1.0(3) . . . . ?
C8 C9 C10 C14 -173.47(18) . . . . ?
C9 C10 C14 C15 73.3(2) . . . . ?
C9 C10 C14 C16 -48.6(2) . . . . ?
C10 C5 C6 C7 5.9(3) . . . . ?
C10 C5 C6 C11 -174.00(17) . . . . ?
C11 C6 C7 C8 177.70(18) . . . . ?
C17 N2 C1 N1 -172.56(16) . . . . ?
C17 N2 C1 B1 12.4(3) . . . . ?
C17 N2 C2 C3 -151.87(16) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C17 C18 C26 C27 143.75(19) . . . . ?
C17 C18 C26 C28 -94.1(2) . . . . ?
C17 C22 C23 C24 -126.1(2) . . . . ?
C17 C22 C23 C25 111.2(2) . . . . ?
C18 C17 C22 C21 2.5(3) . . . . ?
C18 C17 C22 C23 -174.49(17) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C18 C26 C27 -39.3(3) . . . . ?
C19 C18 C26 C28 82.9(2) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C17 -0.6(3) . . . . ?
C20 C21 C22 C23 176.5(2) . . . . ?
C21 C22 C23 C24 57.0(2) . . . . ?
C21 C22 C23 C25 -65.7(2) . . . . ?
C22 C17 C18 C19 -2.9(3) . . . . ?
C22 C17 C18 C26 174.16(18) . . . . ?
C26 C18 C19 C20 -175.7(2) . . . . ?
C29 C30 C31 O1 -16.8(2) . . . . ?
C29 C30 C31 O2 165.0(2) . . . . ?
C30 C29 C32 O3 33.7(3) . . . . ?
C30 C29 C32 O4 -144.50(18) . . . . ?
C30 C29 B1 O1 -10.17(18) . . . . ?
C30 C29 B1 C1 111.57(17) . . . . ?
C31 O1 B1 C1 -123.09(17) . . . . ?
C31 O1 B1 C29 0.6(2) . . . . ?
C32 C29 C30 C31 -100.71(19) . . . . ?
C32 C29 B1 O1 106.61(17) . . . . ?
C32 C29 B1 C1 -131.64(17) . . . . ?
C33 O4 C32 O3 0.8(4) . . . . ?
C33 O4 C32 C29 179.03(19) . . . . ?
B1 O1 C31 O2 -171.93(19) . . . . ?
B1 O1 C31 C30 9.8(2) . . . . ?
B1 C29 C30 C31 15.46(19) . . . . ?
B1 C29 C32 O3 -78.0(3) . . . . ?
B1 C29 C32 O4 103.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.18125
2 -0.18125

####################################################################### 
# 
# 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_mo_GK_1032023_0ma
_database_code_depnum_ccdc_archive 'CCDC 2493688'
loop_
_audit_author_name
_audit_author_address
'Rajesh G. Gonnade'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H48 B Cl N2 O4'
_chemical_formula_sum            'C33 H48 B Cl N2 O4'
_chemical_formula_weight         582.99
_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'
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'
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'

_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                   20.6370(18)
_cell_length_b                   10.0008(9)
_cell_length_c                   16.7544(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.428(3)
_cell_angle_gamma                90
_cell_volume                     3261.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.921
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.2
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83384
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7192
_reflns_number_total             7831
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.135
_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)+(0.0603P)²+2.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C28(H28), B1(H1)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C31(H31A,H31B)
1.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
1.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.71302(2) 0.31227(3) 0.65647(2) 0.01961(10) Uani 1 1 d . . . . .
O1 O 0.71350(7) 0.58326(13) 0.42951(7) 0.0295(3) Uani 1 1 d . . . . .
O2 O 0.73919(6) 0.36560(12) 0.44988(7) 0.0245(2) Uani 1 1 d . . . . .
O3 O 0.89239(6) 0.52101(14) 0.51578(8) 0.0322(3) Uani 1 1 d . . . . .
O4 O 0.94568(6) 0.35162(12) 0.60035(7) 0.0260(2) Uani 1 1 d . . . . .
N1 N 0.77605(5) 0.61213(11) 0.76586(6) 0.0106(2) Uani 1 1 d . . . . .
N2 N 0.66428(5) 0.62019(11) 0.71491(6) 0.0104(2) Uani 1 1 d . . . . .
C1 C 0.72089(6) 0.57991(12) 0.69959(8) 0.0094(2) Uani 1 1 d . . . . .
C2 C 0.68049(7) 0.69583(14) 0.79492(8) 0.0154(3) Uani 1 1 d . . . . .
H2A H 0.653394 0.662922 0.829804 0.018 Uiso 1 1 calc R U . . .
H2B H 0.671852 0.792641 0.784215 0.018 Uiso 1 1 calc R U . . .
C3 C 0.75684(7) 0.66724(15) 0.83712(8) 0.0155(3) Uani 1 1 d . . . . .
H3A H 0.782760 0.749994 0.859782 0.019 Uiso 1 1 calc R U . . .
H3B H 0.764764 0.601234 0.883428 0.019 Uiso 1 1 calc R U . . .
C4 C 0.84686(6) 0.60508(13) 0.77073(8) 0.0121(2) Uani 1 1 d . . . . .
C5 C 0.87221(7) 0.70361(14) 0.72896(9) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.94153(7) 0.69604(16) 0.73551(11) 0.0237(3) Uani 1 1 d . . . . .
H6 H 0.959671 0.759024 0.706102 0.028 Uiso 1 1 calc R U . . .
C7 C 0.98410(7) 0.59806(17) 0.78423(11) 0.0250(3) Uani 1 1 d . . . . .
H7 H 1.031205 0.595378 0.788761 0.030 Uiso 1 1 calc R U . . .
C8 C 0.95822(7) 0.50412(15) 0.82631(9) 0.0193(3) Uani 1 1 d . . . . .
H8 H 0.988138 0.438609 0.860438 0.023 Uiso 1 1 calc R U . . .
C9 C 0.88876(7) 0.50388(14) 0.81950(8) 0.0140(3) Uani 1 1 d . . . . .
C10 C 0.82720(7) 0.81648(15) 0.67958(10) 0.0200(3) Uani 1 1 d . . . . .
H10 H 0.779101 0.781642 0.656876 0.024 Uiso 1 1 calc R U . . .
C11 C 0.84692(8) 0.86449(17) 0.60399(11) 0.0271(3) Uani 1 1 d . . . . .
H11A H 0.890849 0.912224 0.624425 0.041 Uiso 1 1 calc R U . . .
H11B H 0.811249 0.924673 0.569036 0.041 Uiso 1 1 calc R U . . .
H11C H 0.851301 0.787302 0.570103 0.041 Uiso 1 1 calc R U . . .
C12 C 0.82690(10) 0.93468(17) 0.73714(12) 0.0322(4) Uani 1 1 d . . . . .
H12A H 0.873634 0.970061 0.761582 0.048 Uiso 1 1 calc R U . . .
H12B H 0.810346 0.905036 0.782690 0.048 Uiso 1 1 calc R U . . .
H12C H 0.796525 1.004799 0.704091 0.048 Uiso 1 1 calc R U . . .
C13 C 0.86177(7) 0.39658(14) 0.86431(9) 0.0173(3) Uani 1 1 d . . . . .
H13 H 0.810656 0.405673 0.846019 0.021 Uiso 1 1 calc R U . . .
C14 C 0.89030(10) 0.41753(19) 0.96027(10) 0.0307(4) Uani 1 1 d . . . . .
H14A H 0.940019 0.401973 0.980461 0.046 Uiso 1 1 calc R U . . .
H14B H 0.868210 0.354667 0.988032 0.046 Uiso 1 1 calc R U . . .
H14C H 0.880934 0.509343 0.973732 0.046 Uiso 1 1 calc R U . . .
C15 C 0.87830(8) 0.25560(15) 0.84096(10) 0.0235(3) Uani 1 1 d . . . . .
H15A H 0.857869 0.242778 0.779679 0.035 Uiso 1 1 calc R U . . .
H15B H 0.859372 0.189445 0.870334 0.035 Uiso 1 1 calc R U . . .
H15C H 0.928233 0.244378 0.857925 0.035 Uiso 1 1 calc R U . . .
C16 C 0.59510(6) 0.62538(13) 0.65555(8) 0.0107(2) Uani 1 1 d . . . . .
C17 C 0.54745(6) 0.52936(13) 0.66130(8) 0.0120(2) Uani 1 1 d . . . . .
C18 C 0.47981(7) 0.54116(14) 0.60571(9) 0.0156(3) Uani 1 1 d . . . . .
H18 H 0.446454 0.476989 0.607742 0.019 Uiso 1 1 calc R U . . .
C19 C 0.46088(7) 0.64511(14) 0.54781(9) 0.0171(3) Uani 1 1 d . . . . .
H19 H 0.414893 0.651439 0.510339 0.021 Uiso 1 1 calc R U . . .
C20 C 0.50904(7) 0.73992(14) 0.54454(8) 0.0159(3) Uani 1 1 d . . . . .
H20 H 0.495422 0.811131 0.504933 0.019 Uiso 1 1 calc R U . . .
C21 C 0.57711(6) 0.73264(13) 0.59836(8) 0.0126(2) Uani 1 1 d . . . . .
C22 C 0.56666(7) 0.41736(13) 0.72629(8) 0.0146(3) Uani 1 1 d . . . . .
H22 H 0.617687 0.418011 0.754226 0.018 Uiso 1 1 calc R U . . .
C23 C 0.53343(11) 0.44099(19) 0.79418(12) 0.0331(4) Uani 1 1 d . . . . .
H23A H 0.545694 0.530329 0.818568 0.050 Uiso 1 1 calc R U . . .
H23B H 0.549913 0.373558 0.838810 0.050 Uiso 1 1 calc R U . . .
H23C H 0.483377 0.434235 0.768676 0.050 Uiso 1 1 calc R U . . .
C24 C 0.54559(9) 0.28028(15) 0.68601(11) 0.0260(3) Uani 1 1 d . . . . .
H24A H 0.495726 0.278198 0.657490 0.039 Uiso 1 1 calc R U . . .
H24B H 0.558650 0.211272 0.730015 0.039 Uiso 1 1 calc R U . . .
H24C H 0.568843 0.263345 0.644652 0.039 Uiso 1 1 calc R U . . .
C25 C 0.62819(7) 0.83915(14) 0.59311(9) 0.0161(3) Uani 1 1 d . . . . .
H25 H 0.674028 0.814421 0.634454 0.019 Uiso 1 1 calc R U . . .
C26 C 0.60916(9) 0.97667(15) 0.61857(12) 0.0271(3) Uani 1 1 d . . . . .
H26A H 0.563412 1.002038 0.580653 0.041 Uiso 1 1 calc R U . . .
H26B H 0.642912 1.042871 0.614437 0.041 Uiso 1 1 calc R U . . .
H26C H 0.608970 0.973208 0.676951 0.041 Uiso 1 1 calc R U . . .
C27 C 0.63546(10) 0.84338(19) 0.50520(11) 0.0314(4) Uani 1 1 d . . . . .
H27A H 0.648795 0.754790 0.491048 0.047 Uiso 1 1 calc R U . . .
H27B H 0.670759 0.908776 0.504969 0.047 Uiso 1 1 calc R U . . .
H27C H 0.591469 0.869287 0.463274 0.047 Uiso 1 1 calc R U . . .
C28 C 0.77542(7) 0.50577(14) 0.57093(8) 0.0140(2) Uani 1 1 d . . . . .
H28 H 0.793719 0.599015 0.581975 0.017 Uiso 1 1 calc R U . . .
C29 C 0.74024(7) 0.49317(15) 0.47694(9) 0.0175(3) Uani 1 1 d . . . . .
C30 C 0.70248(10) 0.3452(2) 0.36113(11) 0.0374(4) Uani 1 1 d . . . . .
H30A H 0.654556 0.373083 0.348195 0.056 Uiso 1 1 calc R U . . .
H30B H 0.704033 0.250270 0.347338 0.056 Uiso 1 1 calc R U . . .
H30C H 0.723895 0.398322 0.327520 0.056 Uiso 1 1 calc R U . . .
C31 C 0.83674(7) 0.41144(15) 0.60351(9) 0.0178(3) Uani 1 1 d . . . . .
H31A H 0.855970 0.419441 0.665881 0.021 Uiso 1 1 calc R U . . .
H31B H 0.820436 0.318367 0.590046 0.021 Uiso 1 1 calc R U . . .
C32 C 0.89306(7) 0.43755(16) 0.56717(9) 0.0198(3) Uani 1 1 d . . . . .
C33 C 1.00367(8) 0.36660(19) 0.57150(11) 0.0290(4) Uani 1 1 d . . . . .
H33A H 0.988054 0.361936 0.509564 0.043 Uiso 1 1 calc R U . . .
H33B H 1.036785 0.294759 0.595190 0.043 Uiso 1 1 calc R U . . .
H33C H 1.025629 0.453298 0.590108 0.043 Uiso 1 1 calc R U . . .
B1 B 0.71544(7) 0.49119(14) 0.61533(9) 0.0118(3) Uani 1 1 d . . . . .
H1 H 0.669977 0.510191 0.571305 0.014 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.9241(15) . ?
O1 C29 1.2068(19) . ?
O2 C29 1.3517(18) . ?
O2 C30 1.4412(19) . ?
O3 C32 1.196(2) . ?
O4 C32 1.3510(19) . ?
O4 C33 1.4397(18) . ?
N1 C1 1.3385(15) . ?
N1 C3 1.4836(16) . ?
N1 C4 1.4381(15) . ?
N2 C1 1.3388(16) . ?
N2 C2 1.4774(16) . ?
N2 C16 1.4441(15) . ?
C1 B1 1.6392(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5242(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.4064(19) . ?
C4 C9 1.4034(18) . ?
C5 C6 1.3998(19) . ?
C5 C10 1.5200(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3996(18) . ?
C9 C13 1.5177(19) . ?
C10 H10 1.0000 . ?
C10 C11 1.531(2) . ?
C10 C12 1.527(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.532(2) . ?
C13 C15 1.532(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4005(18) . ?
C16 C21 1.4035(18) . ?
C17 C18 1.4018(18) . ?
C17 C22 1.5199(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.3962(18) . ?
C21 C25 1.5216(18) . ?
C22 H22 1.0000 . ?
C22 C23 1.530(2) . ?
C22 C24 1.526(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(2) . ?
C25 C27 1.530(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.5041(18) . ?
C28 C31 1.5264(19) . ?
C28 B1 1.6491(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5034(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B1 H1 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
C29 O2 C30 115.09(14) . . ?
C32 O4 C33 116.09(13) . . ?
C1 N1 C3 112.07(10) . . ?
C1 N1 C4 127.09(11) . . ?
C4 N1 C3 120.73(10) . . ?
C1 N2 C2 112.29(10) . . ?
C1 N2 C16 127.19(10) . . ?
C16 N2 C2 118.70(10) . . ?
N1 C1 N2 108.91(11) . . ?
N1 C1 B1 129.83(11) . . ?
N2 C1 B1 120.91(10) . . ?
N2 C2 H2A 111.3 . . ?
N2 C2 H2B 111.3 . . ?
N2 C2 C3 102.24(10) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N1 C3 C2 102.01(10) . . ?
N1 C3 H3A 111.4 . . ?
N1 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 N1 118.46(11) . . ?
C9 C4 N1 119.08(12) . . ?
C9 C4 C5 122.41(12) . . ?
C4 C5 C10 122.00(12) . . ?
C6 C5 C4 117.56(13) . . ?
C6 C5 C10 120.43(13) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.02(14) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.23(13) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.19(13) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 122.79(12) . . ?
C8 C9 C4 117.52(13) . . ?
C8 C9 C13 119.68(12) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C11 113.62(13) . . ?
C5 C10 C12 111.18(13) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 109.74(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 110.27(13) . . ?
C9 C13 C15 112.02(12) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.71(12) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.94(11) . . ?
C17 C16 C21 122.59(11) . . ?
C21 C16 N2 118.30(11) . . ?
C16 C17 C18 117.61(12) . . ?
C16 C17 C22 122.19(11) . . ?
C18 C17 C22 120.19(12) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.97(12) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.07(12) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.25(13) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.92(11) . . ?
C20 C21 C16 117.49(12) . . ?
C20 C21 C25 119.59(12) . . ?
C17 C22 H22 108.3 . . ?
C17 C22 C23 110.14(12) . . ?
C17 C22 C24 112.16(11) . . ?
C23 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
C24 C22 C23 109.59(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.5 . . ?
C21 C25 C26 111.49(12) . . ?
C21 C25 C27 111.51(12) . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C27 111.11(13) . . ?
C27 C25 H25 107.5 . . ?
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 . . ?
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 . . ?
C29 C28 H28 107.0 . . ?
C29 C28 C31 112.12(11) . . ?
C29 C28 B1 106.95(10) . . ?
C31 C28 H28 107.0 . . ?
C31 C28 B1 116.20(11) . . ?
B1 C28 H28 107.0 . . ?
O1 C29 O2 122.08(13) . . ?
O1 C29 C28 125.64(14) . . ?
O2 C29 C28 112.24(12) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.7 . . ?
C28 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C28 114.12(12) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
O3 C32 O4 123.73(14) . . ?
O3 C32 C31 125.97(14) . . ?
O4 C32 C31 110.30(13) . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl1 B1 H1 108.1 . . ?
C1 B1 Cl1 101.39(8) . . ?
C1 B1 C28 119.59(10) . . ?
C1 B1 H1 108.1 . . ?
C28 B1 Cl1 110.89(9) . . ?
C28 B1 H1 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 B1 Cl1 83.63(14) . . . . ?
N1 C1 B1 C28 -38.55(19) . . . . ?
N1 C4 C5 C6 179.10(12) . . . . ?
N1 C4 C5 C10 0.23(19) . . . . ?
N1 C4 C9 C8 -176.82(12) . . . . ?
N1 C4 C9 C13 3.06(19) . . . . ?
N2 C1 B1 Cl1 -88.74(12) . . . . ?
N2 C1 B1 C28 149.07(12) . . . . ?
N2 C2 C3 N1 14.84(13) . . . . ?
N2 C16 C17 C18 176.71(11) . . . . ?
N2 C16 C17 C22 -1.85(18) . . . . ?
N2 C16 C21 C20 -176.62(11) . . . . ?
N2 C16 C21 C25 3.37(18) . . . . ?
C1 N1 C3 C2 -13.73(14) . . . . ?
C1 N1 C4 C5 75.38(17) . . . . ?
C1 N1 C4 C9 -107.15(15) . . . . ?
C1 N2 C2 C3 -12.94(14) . . . . ?
C1 N2 C16 C17 105.97(15) . . . . ?
C1 N2 C16 C21 -78.67(16) . . . . ?
C2 N2 C1 N1 4.78(15) . . . . ?
C2 N2 C1 B1 178.60(11) . . . . ?
C2 N2 C16 C17 -90.64(15) . . . . ?
C2 N2 C16 C21 84.73(15) . . . . ?
C3 N1 C1 N2 6.17(15) . . . . ?
C3 N1 C1 B1 -166.92(12) . . . . ?
C3 N1 C4 C5 -100.66(14) . . . . ?
C3 N1 C4 C9 76.82(16) . . . . ?
C4 N1 C1 N2 -170.16(12) . . . . ?
C4 N1 C1 B1 16.8(2) . . . . ?
C4 N1 C3 C2 162.86(11) . . . . ?
C4 C5 C6 C7 -2.5(2) . . . . ?
C4 C5 C10 C11 -148.78(14) . . . . ?
C4 C5 C10 C12 86.84(17) . . . . ?
C4 C9 C13 C14 -110.20(15) . . . . ?
C4 C9 C13 C15 126.03(14) . . . . ?
C5 C4 C9 C8 0.55(19) . . . . ?
C5 C4 C9 C13 -179.57(12) . . . . ?
C5 C6 C7 C8 1.1(3) . . . . ?
C6 C5 C10 C11 32.4(2) . . . . ?
C6 C5 C10 C12 -92.00(17) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C7 C8 C9 C4 -2.1(2) . . . . ?
C7 C8 C9 C13 178.04(14) . . . . ?
C8 C9 C13 C14 69.68(17) . . . . ?
C8 C9 C13 C15 -54.09(17) . . . . ?
C9 C4 C5 C6 1.7(2) . . . . ?
C9 C4 C5 C10 -177.16(13) . . . . ?
C10 C5 C6 C7 176.35(15) . . . . ?
C16 N2 C1 N1 169.06(12) . . . . ?
C16 N2 C1 B1 -17.12(19) . . . . ?
C16 N2 C2 C3 -178.70(11) . . . . ?
C16 C17 C18 C19 -0.62(19) . . . . ?
C16 C17 C22 C23 109.15(15) . . . . ?
C16 C17 C22 C24 -128.51(14) . . . . ?
C16 C21 C25 C26 -115.15(15) . . . . ?
C16 C21 C25 C27 120.01(15) . . . . ?
C17 C16 C21 C20 -1.43(19) . . . . ?
C17 C16 C21 C25 178.56(12) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
C18 C17 C22 C23 -69.38(17) . . . . ?
C18 C17 C22 C24 52.97(17) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C16 0.4(2) . . . . ?
C19 C20 C21 C25 -179.61(12) . . . . ?
C20 C21 C25 C26 64.83(17) . . . . ?
C20 C21 C25 C27 -60.01(17) . . . . ?
C21 C16 C17 C18 1.55(19) . . . . ?
C21 C16 C17 C22 -177.01(12) . . . . ?
C22 C17 C18 C19 177.97(12) . . . . ?
C28 C31 C32 O3 -1.7(2) . . . . ?
C28 C31 C32 O4 178.88(12) . . . . ?
C29 C28 C31 C32 62.20(16) . . . . ?
C29 C28 B1 Cl1 98.50(11) . . . . ?
C29 C28 B1 C1 -144.13(12) . . . . ?
C30 O2 C29 O1 -1.5(2) . . . . ?
C30 O2 C29 C28 176.35(13) . . . . ?
C31 C28 C29 O1 -145.52(15) . . . . ?
C31 C28 C29 O2 36.75(16) . . . . ?
C31 C28 B1 Cl1 -27.57(14) . . . . ?
C31 C28 B1 C1 89.80(14) . . . . ?
C33 O4 C32 O3 1.1(2) . . . . ?
C33 O4 C32 C31 -179.38(13) . . . . ?
B1 C28 C29 O1 86.00(17) . . . . ?
B1 C28 C29 O2 -91.73(13) . . . . ?
B1 C28 C31 C32 -174.37(11) . . . . ?

_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_mo_APR_04_11_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2493695'
loop_
_audit_author_name
_audit_author_address
'Rajesh G. Gonnade'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H47 B2 F15 N2 O4, C4 H8 O, C2.05 H4 O0.55'
_chemical_formula_sum            'C57.05 H59 B2 F15 N2 O5.55'
_chemical_formula_weight         1168.08
_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'
F F 0.0171 0.0103 '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                   13.2296(6)
_cell_length_b                   21.9553(10)
_cell_length_c                   19.6771(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.710(2)
_cell_angle_gamma                90
_cell_volume                     5552.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    221772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      2.139
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.1504
_exptl_absorpt_correction_T_min  0.1103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2419
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            258832
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9429
_reflns_number_total             10304
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10304
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.157
_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)+(0.0521P)²+14.4794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
2. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
5. Others
 Fixed Sof: O1(0.55) C1(0.55) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C17(H17), C25(H25), C48(H48), C49(H49)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C20(H20), C21(H21), C22(H22)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C46(H46A,H46B,H46C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.67405(14) 0.78804(10) 0.62844(10) 0.0308(4) Uani 1 1 d . . . . .
F2 F 0.72293(18) 0.86929(12) 0.73038(11) 0.0457(6) Uani 1 1 d . . . . .
F3 F 0.88370(19) 0.94923(10) 0.73499(12) 0.0489(6) Uani 1 1 d . . . . .
F4 F 0.99985(17) 0.93930(9) 0.63822(12) 0.0406(5) Uani 1 1 d . . . . .
F5 F 0.95825(14) 0.85517(9) 0.53959(10) 0.0317(4) Uani 1 1 d . . . . .
F6 F 0.62384(14) 0.67129(9) 0.55782(10) 0.0309(4) Uani 1 1 d . . . . .
F7 F 0.68030(17) 0.57377(10) 0.63600(11) 0.0400(5) Uani 1 1 d . . . . .
F8 F 0.88594(19) 0.54524(10) 0.68505(12) 0.0443(6) Uani 1 1 d . . . . .
F9 F 1.03354(16) 0.61863(10) 0.65309(12) 0.0425(6) Uani 1 1 d . . . . .
F10 F 0.97929(14) 0.71861(9) 0.57586(11) 0.0316(4) Uani 1 1 d . . . . .
F11 F 0.77408(15) 0.87425(9) 0.43593(10) 0.0317(4) Uani 1 1 d . . . . .
F12 F 0.85042(17) 0.88947(11) 0.32282(11) 0.0431(6) Uani 1 1 d . . . . .
F13 F 0.9399(2) 0.79409(14) 0.26996(13) 0.0613(8) Uani 1 1 d . . . . .
F14 F 0.9465(2) 0.68229(13) 0.33202(13) 0.0596(7) Uani 1 1 d . . . . .
F15 F 0.87435(17) 0.66662(10) 0.44409(11) 0.0372(5) Uani 1 1 d . . . . .
O1 O 0.27305(18) 0.74292(12) 0.43780(12) 0.0340(6) Uani 1 1 d . . . . .
O2 O 0.32470(17) 0.77396(11) 0.54867(11) 0.0275(5) Uani 1 1 d . . . . .
O3 O 0.64158(17) 0.69679(10) 0.41928(11) 0.0243(5) Uani 1 1 d . . . . .
O4 O 0.65634(15) 0.77496(9) 0.48995(10) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.30861(18) 0.80370(11) 0.29079(12) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.29652(19) 0.88877(11) 0.34556(12) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.2133(3) 0.89452(15) 0.28106(17) 0.0282(7) Uani 1 1 d . . . . .
H1A H 0.228599 0.927753 0.250989 0.034 Uiso 1 1 calc R U . . .
H1B H 0.145149 0.902288 0.291926 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2149(2) 0.83302(14) 0.24638(16) 0.0215(6) Uani 1 1 d . . . . .
H2A H 0.151272 0.809384 0.246684 0.026 Uiso 1 1 calc R U . . .
H2B H 0.221419 0.837511 0.197542 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3504(2) 0.83718(13) 0.34659(15) 0.0167(6) Uani 1 1 d . . . . .
C4 C 0.3283(2) 0.94262(13) 0.38816(15) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.4006(2) 0.98207(14) 0.36826(15) 0.0203(6) Uani 1 1 d . . . . .
C6 C 0.4253(2) 1.03573(14) 0.40705(16) 0.0238(6) Uani 1 1 d . . . . .
H6 H 0.475299 1.062785 0.396172 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3788(3) 1.05023(14) 0.46074(16) 0.0239(7) Uani 1 1 d . . . . .
H7 H 0.396009 1.087219 0.485865 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3073(2) 1.01101(14) 0.47792(15) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.275285 1.021661 0.514682 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2809(2) 0.95601(13) 0.44255(15) 0.0194(6) Uani 1 1 d . . . . .
C10 C 0.2011(2) 0.91426(14) 0.46288(16) 0.0224(6) Uani 1 1 d . . . . .
H10 H 0.208448 0.872806 0.443543 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0898(3) 0.93678(19) 0.4320(2) 0.0359(8) Uani 1 1 d . . . . .
H11A H 0.080392 0.944360 0.381841 0.054 Uiso 1 1 calc R U . . .
H11B H 0.077832 0.974598 0.455416 0.054 Uiso 1 1 calc R U . . .
H11C H 0.040029 0.905756 0.439160 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2179(3) 0.90874(16) 0.54222(17) 0.0297(7) Uani 1 1 d . . . . .
H12A H 0.289219 0.895157 0.562543 0.045 Uiso 1 1 calc R U . . .
H12B H 0.168710 0.879055 0.553133 0.045 Uiso 1 1 calc R U . . .
H12C H 0.206486 0.948467 0.561853 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4490(2) 0.96959(14) 0.30695(16) 0.0232(6) Uani 1 1 d . . . . .
H13 H 0.426295 0.927981 0.288924 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4086(3) 1.01497(16) 0.24704(17) 0.0297(7) Uani 1 1 d . . . . .
H14A H 0.332581 1.012158 0.232171 0.045 Uiso 1 1 calc R U . . .
H14B H 0.438903 1.005204 0.207503 0.045 Uiso 1 1 calc R U . . .
H14C H 0.428481 1.056423 0.263307 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5676(3) 0.96969(16) 0.32773(18) 0.0290(7) Uani 1 1 d . . . . .
H15A H 0.591866 0.938456 0.363447 0.043 Uiso 1 1 calc R U . . .
H15B H 0.592334 1.009741 0.346552 0.043 Uiso 1 1 calc R U . . .
H15C H 0.594692 0.960926 0.286551 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1051(3) 0.68176(17) 0.22351(18) 0.0323(8) Uani 1 1 d . . . . .
H16A H 0.101084 0.718173 0.194178 0.048 Uiso 1 1 calc R U . . .
H16B H 0.041135 0.677992 0.240044 0.048 Uiso 1 1 calc R U . . .
H16C H 0.113474 0.645644 0.196080 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1987(2) 0.68720(15) 0.28652(17) 0.0251(7) Uani 1 1 d . . . . .
H17 H 0.189115 0.724294 0.313808 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2052(3) 0.63186(17) 0.3340(2) 0.0378(9) Uani 1 1 d . . . . .
H18A H 0.268443 0.634404 0.371766 0.057 Uiso 1 1 calc R U . . .
H18B H 0.207179 0.594703 0.306769 0.057 Uiso 1 1 calc R U . . .
H18C H 0.144119 0.630862 0.354080 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2969(2) 0.69537(14) 0.25996(15) 0.0207(6) Uani 1 1 d . . . . .
C20 C 0.3324(2) 0.64649(15) 0.22657(16) 0.0243(7) Uani 1 1 d . . . . .
H20 H 0.298119 0.608237 0.224131 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4169(2) 0.65311(15) 0.19694(16) 0.0251(7) Uani 1 1 d . . . . .
H21 H 0.438692 0.619789 0.173076 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4698(2) 0.70780(15) 0.20186(16) 0.0250(7) Uani 1 1 d . . . . .
H22 H 0.528261 0.711446 0.181962 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4385(2) 0.75775(14) 0.23561(15) 0.0205(6) Uani 1 1 d . . . . .
C24 C 0.3513(2) 0.75041(13) 0.26398(15) 0.0184(6) Uani 1 1 d . . . . .
C25 C 0.4968(2) 0.81749(15) 0.23749(17) 0.0243(7) Uani 1 1 d . . . . .
H25 H 0.480945 0.842614 0.276063 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6148(3) 0.80913(18) 0.2535(2) 0.0342(8) Uani 1 1 d . . . . .
H26A H 0.648825 0.848899 0.263000 0.051 Uiso 1 1 calc R U . . .
H26B H 0.634078 0.790336 0.213195 0.051 Uiso 1 1 calc R U . . .
H26C H 0.637012 0.782807 0.294534 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4580(3) 0.85277(18) 0.1695(2) 0.0360(8) Uani 1 1 d . . . . .
H27A H 0.496185 0.891279 0.171924 0.054 Uiso 1 1 calc R U . . .
H27B H 0.383575 0.861186 0.162747 0.054 Uiso 1 1 calc R U . . .
H27C H 0.469466 0.828499 0.130206 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8251(2) 0.77087(15) 0.44902(16) 0.0239(7) Uani 1 1 d . . . . .
C29 C 0.8685(3) 0.72383(16) 0.41801(18) 0.0295(7) Uani 1 1 d . . . . .
C30 C 0.9067(3) 0.7308(2) 0.3590(2) 0.0393(9) Uani 1 1 d . . . . .
C31 C 0.9028(3) 0.7868(2) 0.32744(19) 0.0405(9) Uani 1 1 d . . . . .
C32 C 0.8583(3) 0.83512(18) 0.35452(18) 0.0332(8) Uani 1 1 d . . . . .
C33 C 0.8195(2) 0.82565(16) 0.41326(17) 0.0261(7) Uani 1 1 d . . . . .
C34 C 0.8103(2) 0.81855(14) 0.57610(15) 0.0205(6) Uani 1 1 d . . . . .
C35 C 0.8936(2) 0.85832(15) 0.58348(17) 0.0249(7) Uani 1 1 d . . . . .
C36 C 0.9178(3) 0.90248(15) 0.63470(18) 0.0300(7) Uani 1 1 d . . . . .
C37 C 0.8600(3) 0.90728(16) 0.68424(18) 0.0333(8) Uani 1 1 d . . . . .
C38 C 0.7789(3) 0.86747(17) 0.68104(17) 0.0310(8) Uani 1 1 d . . . . .
C39 C 0.7560(2) 0.82527(15) 0.62801(16) 0.0245(7) Uani 1 1 d . . . . .
C40 C 0.7991(2) 0.70007(14) 0.56086(15) 0.0213(6) Uani 1 1 d . . . . .
C41 C 0.9023(2) 0.68330(15) 0.58888(17) 0.0248(7) Uani 1 1 d . . . . .
C42 C 0.9318(3) 0.63233(16) 0.62927(17) 0.0289(7) Uani 1 1 d . . . . .
C43 C 0.8582(3) 0.59506(15) 0.64534(17) 0.0312(8) Uani 1 1 d . . . . .
C44 C 0.7548(3) 0.60961(15) 0.62031(17) 0.0285(7) Uani 1 1 d . . . . .
C45 C 0.7277(2) 0.66110(15) 0.57935(16) 0.0248(7) Uani 1 1 d . . . . .
C46 C 0.5802(3) 0.65204(16) 0.37331(18) 0.0334(8) Uani 1 1 d . . . . .
H46A H 0.626456 0.625291 0.354653 0.050 Uiso 1 1 calc R U . . .
H46B H 0.532352 0.672806 0.334596 0.050 Uiso 1 1 calc R U . . .
H46C H 0.540263 0.627716 0.399549 0.050 Uiso 1 1 calc R U . . .
C47 C 0.5958(2) 0.74108(14) 0.44584(15) 0.0189(6) Uani 1 1 d . . . . .
C48 C 0.4869(2) 0.75218(13) 0.42671(15) 0.0189(6) Uani 1 1 d . . . . .
H48 H 0.442095 0.719605 0.399433 0.023 Uiso 1 1 calc R U . . .
C49 C 0.4397(2) 0.79008(14) 0.47738(15) 0.0194(6) Uani 1 1 d . . . . .
H49 H 0.488828 0.803316 0.521748 0.023 Uiso 1 1 calc R U . . .
C50 C 0.3380(2) 0.76616(14) 0.48403(15) 0.0205(6) Uani 1 1 d . . . . .
C51 C 0.2276(3) 0.75219(18) 0.56041(18) 0.0338(8) Uani 1 1 d . . . . .
H51A H 0.221134 0.764933 0.606939 0.051 Uiso 1 1 calc R U . . .
H51B H 0.225638 0.707633 0.557475 0.051 Uiso 1 1 calc R U . . .
H51C H 0.169779 0.769200 0.524819 0.051 Uiso 1 1 calc R U . . .
B1 B 0.4509(3) 0.82362(15) 0.40777(17) 0.0176(6) Uani 1 1 d . . . . .
B2 B 0.7749(3) 0.76442(17) 0.51729(18) 0.0207(7) Uani 1 1 d . . . . .
H1 H 0.512(3) 0.8574(17) 0.4116(19) 0.031 Uiso 1 1 d . U . . .
O5 O 0.7809(4) 0.4478(2) 0.4022(3) 0.0966(15) Uani 1 1 d . . . . .
C52 C 0.8154(8) 0.4218(3) 0.4683(5) 0.108(3) Uani 1 1 d . . . . .
H52A H 0.876490 0.395430 0.469275 0.130 Uiso 1 1 calc R U . . .
H52B H 0.759713 0.396588 0.479746 0.130 Uiso 1 1 calc R U . . .
C53 C 0.8449(8) 0.4732(3) 0.5208(4) 0.108(3) Uani 1 1 d . . . . .
H53A H 0.790383 0.479556 0.546995 0.130 Uiso 1 1 calc R U . . .
H53B H 0.911815 0.464582 0.554496 0.130 Uiso 1 1 calc R U . . .
C54 C 0.8538(6) 0.5263(3) 0.4775(3) 0.0877(19) Uani 1 1 d . . . . .
H54A H 0.921572 0.546967 0.494733 0.105 Uiso 1 1 calc R U . . .
H54B H 0.797210 0.555857 0.477518 0.105 Uiso 1 1 calc R U . . .
C55 C 0.8450(5) 0.5007(3) 0.4059(3) 0.0801(17) Uani 1 1 d . . . . .
H55A H 0.812611 0.530610 0.369608 0.096 Uiso 1 1 calc R U . . .
H55B H 0.914445 0.489607 0.399048 0.096 Uiso 1 1 calc R U . . .
O1_1 O 0.4711(10) 0.4933(6) 0.5505(7) 0.135(3) Uani 0.55 1 d D U P A -1
C1_1 C 0.4715(18) 0.5516(8) 0.5006(16) 0.135(3) Uani 0.55 1 d D U P A -1
H1A_1 H 0.407331 0.551307 0.462613 0.162 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.471157 0.589292 0.528275 0.162 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.5535(16) 0.5524(8) 0.4728(12) 0.135(3) Uani 0.5 1 d D U P A -1
H2A_1 H 0.608693 0.578164 0.501753 0.162 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.533575 0.570337 0.425350 0.162 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.5895(17) 0.4965(9) 0.4691(12) 0.135(3) Uani 0.5 1 d D U P A -1
H3A_1 H 0.666466 0.496738 0.482502 0.162 Uiso 0.5 1 calc R U P A -1
H3B_1 H 0.566927 0.481030 0.420610 0.162 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.551(2) 0.4592(9) 0.5140(17) 0.135(3) Uani 0.5 1 d D U P A -1
H4A_1 H 0.610521 0.443706 0.550670 0.162 Uiso 0.5 1 calc R U P A -1
H4B_1 H 0.516338 0.423710 0.487425 0.162 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C39 1.360(4) . ?
F2 C38 1.354(4) . ?
F3 C37 1.340(4) . ?
F4 C36 1.342(4) . ?
F5 C35 1.353(4) . ?
F6 C45 1.357(4) . ?
F7 C44 1.353(4) . ?
F8 C43 1.344(4) . ?
F9 C42 1.350(4) . ?
F10 C41 1.352(4) . ?
F11 C33 1.351(4) . ?
F12 C32 1.339(4) . ?
F13 C31 1.345(4) . ?
F14 C30 1.350(4) . ?
F15 C29 1.352(4) . ?
O1 C50 1.206(4) . ?
O2 C50 1.336(4) . ?
O2 C51 1.440(4) . ?
O3 C46 1.447(4) . ?
O3 C47 1.317(4) . ?
O4 C47 1.272(4) . ?
O4 B2 1.550(4) . ?
N1 C2 1.484(4) . ?
N1 C3 1.328(4) . ?
N1 C24 1.451(4) . ?
N2 C1 1.475(4) . ?
N2 C3 1.336(4) . ?
N2 C4 1.453(4) . ?
C1 C2 1.515(4) . ?
C3 B1 1.596(4) . ?
C4 C5 1.413(4) . ?
C4 C9 1.394(4) . ?
C5 C6 1.400(4) . ?
C5 C13 1.519(4) . ?
C6 C7 1.380(5) . ?
C7 C8 1.379(5) . ?
C8 C9 1.396(4) . ?
C9 C10 1.521(4) . ?
C10 C11 1.536(4) . ?
C10 C12 1.529(4) . ?
C13 C14 1.539(4) . ?
C13 C15 1.525(5) . ?
C16 C17 1.535(5) . ?
C17 C18 1.523(5) . ?
C17 C19 1.522(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.399(4) . ?
C20 C21 1.386(5) . ?
C21 C22 1.381(5) . ?
C22 C23 1.395(4) . ?
C23 C24 1.405(4) . ?
C23 C25 1.518(4) . ?
C25 C26 1.528(5) . ?
C25 C27 1.525(5) . ?
C28 C29 1.392(5) . ?
C28 C33 1.387(5) . ?
C28 B2 1.639(5) . ?
C29 C30 1.380(5) . ?
C30 C31 1.374(6) . ?
C31 C32 1.380(6) . ?
C32 C33 1.387(5) . ?
C34 C35 1.387(4) . ?
C34 C39 1.388(4) . ?
C34 B2 1.647(5) . ?
C35 C36 1.380(5) . ?
C36 C37 1.379(5) . ?
C37 C38 1.374(5) . ?
C38 C39 1.374(5) . ?
C40 C41 1.394(4) . ?
C40 C45 1.386(5) . ?
C40 B2 1.644(5) . ?
C41 C42 1.375(5) . ?
C42 C43 1.365(5) . ?
C43 C44 1.378(5) . ?
C44 C45 1.385(5) . ?
C47 C48 1.422(4) . ?
C48 C49 1.540(4) . ?
C48 B1 1.656(4) . ?
C49 C50 1.479(4) . ?
C49 B1 1.593(4) . ?
O5 C52 1.393(9) . ?
O5 C55 1.429(8) . ?
C52 C53 1.518(9) . ?
C53 C54 1.466(9) . ?
C54 C55 1.497(8) . ?
O1_1 C1_1 1.61(2) . ?
O1_1 C4_1 1.60(2) . ?
C1_1 C2_1 1.32(2) . ?
C2_1 C3_1 1.33(2) . ?
C3_1 C4_1 1.38(2) . ?

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
C50 O2 C51 115.7(3) . . ?
C47 O3 C46 120.4(2) . . ?
C47 O4 B2 124.8(2) . . ?
C3 N1 C2 111.9(2) . . ?
C3 N1 C24 128.7(2) . . ?
C24 N1 C2 118.6(2) . . ?
C3 N2 C1 111.9(2) . . ?
C3 N2 C4 126.9(2) . . ?
C4 N2 C1 118.8(2) . . ?
N2 C1 C2 103.0(2) . . ?
N1 C2 C1 102.7(2) . . ?
N1 C3 N2 109.9(2) . . ?
N1 C3 B1 129.0(3) . . ?
N2 C3 B1 121.1(2) . . ?
C5 C4 N2 117.5(3) . . ?
C9 C4 N2 119.6(3) . . ?
C9 C4 C5 122.7(3) . . ?
C4 C5 C13 123.4(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C13 119.8(3) . . ?
C7 C6 C5 121.5(3) . . ?
C8 C7 C6 120.0(3) . . ?
C7 C8 C9 121.5(3) . . ?
C4 C9 C8 117.4(3) . . ?
C4 C9 C10 122.8(3) . . ?
C8 C9 C10 119.8(3) . . ?
C9 C10 C11 111.2(3) . . ?
C9 C10 C12 112.0(3) . . ?
C12 C10 C11 108.8(3) . . ?
C5 C13 C14 110.9(3) . . ?
C5 C13 C15 112.8(3) . . ?
C15 C13 C14 110.7(3) . . ?
C18 C17 C16 110.5(3) . . ?
C19 C17 C16 108.8(3) . . ?
C19 C17 C18 112.1(3) . . ?
C20 C19 C17 118.7(3) . . ?
C20 C19 C24 117.7(3) . . ?
C24 C19 C17 123.5(3) . . ?
C21 C20 C19 120.8(3) . . ?
C22 C21 C20 120.5(3) . . ?
C21 C22 C23 121.0(3) . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 C25 119.0(3) . . ?
C24 C23 C25 123.4(3) . . ?
C19 C24 N1 118.6(3) . . ?
C19 C24 C23 122.4(3) . . ?
C23 C24 N1 118.6(3) . . ?
C23 C25 C26 112.9(3) . . ?
C23 C25 C27 110.7(3) . . ?
C27 C25 C26 110.9(3) . . ?
C29 C28 B2 125.8(3) . . ?
C33 C28 C29 113.5(3) . . ?
C33 C28 B2 120.5(3) . . ?
F15 C29 C28 121.0(3) . . ?
F15 C29 C30 115.0(3) . . ?
C30 C29 C28 124.0(3) . . ?
F14 C30 C29 119.9(4) . . ?
F14 C30 C31 120.3(3) . . ?
C31 C30 C29 119.8(3) . . ?
F13 C31 C30 120.3(4) . . ?
F13 C31 C32 120.5(4) . . ?
C30 C31 C32 119.2(3) . . ?
F12 C32 C31 119.9(3) . . ?
F12 C32 C33 121.2(3) . . ?
C31 C32 C33 118.8(3) . . ?
F11 C33 C28 119.4(3) . . ?
F11 C33 C32 116.0(3) . . ?
C28 C33 C32 124.6(3) . . ?
C35 C34 C39 113.1(3) . . ?
C35 C34 B2 127.9(3) . . ?
C39 C34 B2 118.9(3) . . ?
F5 C35 C34 120.5(3) . . ?
F5 C35 C36 115.4(3) . . ?
C36 C35 C34 124.0(3) . . ?
F4 C36 C35 120.4(3) . . ?
F4 C36 C37 119.7(3) . . ?
C37 C36 C35 119.9(3) . . ?
F3 C37 C36 120.6(3) . . ?
F3 C37 C38 120.9(3) . . ?
C38 C37 C36 118.5(3) . . ?
F2 C38 C37 120.1(3) . . ?
F2 C38 C39 120.4(3) . . ?
C37 C38 C39 119.5(3) . . ?
F1 C39 C34 119.5(3) . . ?
F1 C39 C38 115.6(3) . . ?
C38 C39 C34 124.9(3) . . ?
C41 C40 B2 119.0(3) . . ?
C45 C40 C41 113.4(3) . . ?
C45 C40 B2 127.4(3) . . ?
F10 C41 C40 119.0(3) . . ?
F10 C41 C42 116.9(3) . . ?
C42 C41 C40 124.1(3) . . ?
F9 C42 C41 120.4(3) . . ?
F9 C42 C43 119.5(3) . . ?
C43 C42 C41 120.1(3) . . ?
F8 C43 C42 120.8(3) . . ?
F8 C43 C44 120.5(3) . . ?
C42 C43 C44 118.7(3) . . ?
F7 C44 C43 119.9(3) . . ?
F7 C44 C45 120.4(3) . . ?
C43 C44 C45 119.7(3) . . ?
F6 C45 C40 121.3(3) . . ?
F6 C45 C44 114.8(3) . . ?
C44 C45 C40 123.9(3) . . ?
O3 C47 C48 123.6(3) . . ?
O4 C47 O3 115.4(3) . . ?
O4 C47 C48 121.0(3) . . ?
C47 C48 C49 117.5(2) . . ?
C47 C48 B1 116.2(3) . . ?
C49 C48 B1 59.65(19) . . ?
C48 C49 B1 63.79(19) . . ?
C50 C49 C48 112.5(2) . . ?
C50 C49 B1 120.8(3) . . ?
O1 C50 O2 122.8(3) . . ?
O1 C50 C49 125.7(3) . . ?
O2 C50 C49 111.5(3) . . ?
C3 B1 C48 119.4(2) . . ?
C49 B1 C3 120.3(3) . . ?
C49 B1 C48 56.56(18) . . ?
O4 B2 C28 106.0(2) . . ?
O4 B2 C34 103.4(2) . . ?
O4 B2 C40 111.4(2) . . ?
C28 B2 C34 114.3(3) . . ?
C28 B2 C40 115.8(3) . . ?
C40 B2 C34 105.4(2) . . ?
C52 O5 C55 103.1(5) . . ?
O5 C52 C53 107.8(6) . . ?
C54 C53 C52 103.8(6) . . ?
C53 C54 C55 104.4(6) . . ?
O5 C55 C54 105.4(6) . . ?
C4_1 O1_1 C1_1 90.0(15) . . ?
C2_1 C1_1 O1_1 112.5(12) . . ?
C1_1 C2_1 C3_1 110.5(15) . . ?
C2_1 C3_1 C4_1 108.9(14) . . ?
C3_1 C4_1 O1_1 112.9(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C38 C39 F1 1.5(5) . . . . ?
F2 C38 C39 C34 -178.2(3) . . . . ?
F3 C37 C38 F2 -1.5(5) . . . . ?
F3 C37 C38 C39 179.5(3) . . . . ?
F4 C36 C37 F3 1.4(5) . . . . ?
F4 C36 C37 C38 -177.5(3) . . . . ?
F5 C35 C36 F4 0.8(4) . . . . ?
F5 C35 C36 C37 -176.6(3) . . . . ?
F7 C44 C45 F6 0.1(4) . . . . ?
F7 C44 C45 C40 -179.9(3) . . . . ?
F8 C43 C44 F7 0.3(5) . . . . ?
F8 C43 C44 C45 -179.9(3) . . . . ?
F9 C42 C43 F8 0.6(5) . . . . ?
F9 C42 C43 C44 -179.7(3) . . . . ?
F10 C41 C42 F9 -1.2(4) . . . . ?
F10 C41 C42 C43 179.1(3) . . . . ?
F12 C32 C33 F11 -0.1(5) . . . . ?
F12 C32 C33 C28 -179.8(3) . . . . ?
F13 C31 C32 F12 1.1(6) . . . . ?
F13 C31 C32 C33 179.0(3) . . . . ?
F14 C30 C31 F13 -0.9(6) . . . . ?
F14 C30 C31 C32 177.6(4) . . . . ?
F15 C29 C30 F14 -0.4(5) . . . . ?
F15 C29 C30 C31 178.8(3) . . . . ?
O3 C47 C48 C49 160.2(3) . . . . ?
O3 C47 C48 B1 -132.0(3) . . . . ?
O4 C47 C48 C49 -21.0(4) . . . . ?
O4 C47 C48 B1 46.8(4) . . . . ?
N1 C3 B1 C48 -26.6(4) . . . . ?
N1 C3 B1 C49 -92.8(4) . . . . ?
N2 C1 C2 N1 -7.7(3) . . . . ?
N2 C3 B1 C48 155.2(3) . . . . ?
N2 C3 B1 C49 89.0(3) . . . . ?
N2 C4 C5 C6 176.0(3) . . . . ?
N2 C4 C5 C13 -2.4(4) . . . . ?
N2 C4 C9 C8 -174.4(2) . . . . ?
N2 C4 C9 C10 4.1(4) . . . . ?
C1 N2 C3 N1 -4.2(3) . . . . ?
C1 N2 C3 B1 174.4(3) . . . . ?
C1 N2 C4 C5 -82.8(3) . . . . ?
C1 N2 C4 C9 91.9(3) . . . . ?
C2 N1 C3 N2 -1.4(3) . . . . ?
C2 N1 C3 B1 -179.8(3) . . . . ?
C2 N1 C24 C19 -72.4(3) . . . . ?
C2 N1 C24 C23 100.3(3) . . . . ?
C3 N1 C2 C1 6.0(3) . . . . ?
C3 N1 C24 C19 119.1(3) . . . . ?
C3 N1 C24 C23 -68.2(4) . . . . ?
C3 N2 C1 C2 7.7(4) . . . . ?
C3 N2 C4 C5 78.0(4) . . . . ?
C3 N2 C4 C9 -107.3(3) . . . . ?
C4 N2 C1 C2 171.3(3) . . . . ?
C4 N2 C3 N1 -166.2(3) . . . . ?
C4 N2 C3 B1 12.4(4) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C4 C5 C13 C14 110.9(3) . . . . ?
C4 C5 C13 C15 -124.4(3) . . . . ?
C4 C9 C10 C11 -99.7(3) . . . . ?
C4 C9 C10 C12 138.3(3) . . . . ?
C5 C4 C9 C8 0.0(4) . . . . ?
C5 C4 C9 C10 178.5(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C5 C13 C14 -67.5(4) . . . . ?
C6 C5 C13 C15 57.3(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C7 C8 C9 C4 -1.1(4) . . . . ?
C7 C8 C9 C10 -179.6(3) . . . . ?
C8 C9 C10 C11 78.7(4) . . . . ?
C8 C9 C10 C12 -43.3(4) . . . . ?
C9 C4 C5 C6 1.5(4) . . . . ?
C9 C4 C5 C13 -177.0(3) . . . . ?
C13 C5 C6 C7 176.5(3) . . . . ?
C16 C17 C19 C20 -68.9(4) . . . . ?
C16 C17 C19 C24 107.7(3) . . . . ?
C17 C19 C20 C21 175.2(3) . . . . ?
C17 C19 C24 N1 -4.0(4) . . . . ?
C17 C19 C24 C23 -176.4(3) . . . . ?
C18 C17 C19 C20 53.7(4) . . . . ?
C18 C17 C19 C24 -129.7(3) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C20 C19 C24 N1 172.6(3) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C21 C22 C23 C25 -177.9(3) . . . . ?
C22 C23 C24 N1 -171.7(3) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C22 C23 C25 C26 -43.0(4) . . . . ?
C22 C23 C25 C27 82.0(4) . . . . ?
C24 N1 C2 C1 -164.3(3) . . . . ?
C24 N1 C3 N2 167.7(3) . . . . ?
C24 N1 C3 B1 -10.7(5) . . . . ?
C24 C19 C20 C21 -1.6(4) . . . . ?
C24 C23 C25 C26 139.5(3) . . . . ?
C24 C23 C25 C27 -95.5(3) . . . . ?
C25 C23 C24 N1 5.8(4) . . . . ?
C25 C23 C24 C19 178.2(3) . . . . ?
C28 C29 C30 F14 -179.2(3) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C28 C33 F11 176.7(3) . . . . ?
C29 C28 C33 C32 -3.6(5) . . . . ?
C29 C28 B2 O4 -111.6(3) . . . . ?
C29 C28 B2 C34 135.2(3) . . . . ?
C29 C28 B2 C40 12.5(4) . . . . ?
C29 C30 C31 F13 179.9(4) . . . . ?
C29 C30 C31 C32 -1.5(6) . . . . ?
C30 C31 C32 F12 -177.5(3) . . . . ?
C30 C31 C32 C33 0.5(6) . . . . ?
C31 C32 C33 F11 -178.0(3) . . . . ?
C31 C32 C33 C28 2.3(5) . . . . ?
C33 C28 C29 F15 -176.3(3) . . . . ?
C33 C28 C29 C30 2.5(5) . . . . ?
C33 C28 B2 O4 63.3(4) . . . . ?
C33 C28 B2 C34 -49.9(4) . . . . ?
C33 C28 B2 C40 -172.7(3) . . . . ?
C34 C35 C36 F4 -179.9(3) . . . . ?
C34 C35 C36 C37 2.7(5) . . . . ?
C35 C34 C39 F1 -178.2(3) . . . . ?
C35 C34 C39 C38 1.5(5) . . . . ?
C35 C34 B2 O4 -132.0(3) . . . . ?
C35 C34 B2 C28 -17.3(4) . . . . ?
C35 C34 B2 C40 110.9(3) . . . . ?
C35 C36 C37 F3 178.8(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 F2 177.4(3) . . . . ?
C36 C37 C38 C39 -1.6(5) . . . . ?
C37 C38 C39 F1 -179.4(3) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?
C39 C34 C35 F5 176.0(3) . . . . ?
C39 C34 C35 C36 -3.3(4) . . . . ?
C39 C34 B2 O4 51.6(3) . . . . ?
C39 C34 B2 C28 166.3(3) . . . . ?
C39 C34 B2 C40 -65.5(3) . . . . ?
C40 C41 C42 F9 178.5(3) . . . . ?
C40 C41 C42 C43 -1.2(5) . . . . ?
C41 C40 C45 F6 178.6(3) . . . . ?
C41 C40 C45 C44 -1.4(5) . . . . ?
C41 C40 B2 O4 179.7(3) . . . . ?
C41 C40 B2 C28 58.5(4) . . . . ?
C41 C40 B2 C34 -68.8(3) . . . . ?
C41 C42 C43 F8 -179.7(3) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 F7 -179.4(3) . . . . ?
C42 C43 C44 C45 0.4(5) . . . . ?
C43 C44 C45 F6 -179.7(3) . . . . ?
C43 C44 C45 C40 0.3(5) . . . . ?
C45 C40 C41 F10 -178.5(3) . . . . ?
C45 C40 C41 C42 1.8(5) . . . . ?
C45 C40 B2 O4 -6.6(4) . . . . ?
C45 C40 B2 C28 -127.8(3) . . . . ?
C45 C40 B2 C34 104.9(3) . . . . ?
C46 O3 C47 O4 174.5(3) . . . . ?
C46 O3 C47 C48 -6.6(4) . . . . ?
C47 O4 B2 C28 63.3(4) . . . . ?
C47 O4 B2 C34 -176.2(3) . . . . ?
C47 O4 B2 C40 -63.4(3) . . . . ?
C47 C48 C49 C50 -139.8(3) . . . . ?
C47 C48 C49 B1 105.8(3) . . . . ?
C47 C48 B1 C3 143.2(3) . . . . ?
C47 C48 B1 C49 -108.0(3) . . . . ?
C48 C49 C50 O1 -35.0(4) . . . . ?
C48 C49 C50 O2 145.8(3) . . . . ?
C48 C49 B1 C3 107.1(3) . . . . ?
C49 C48 B1 C3 -108.8(3) . . . . ?
C50 C49 B1 C3 5.5(4) . . . . ?
C50 C49 B1 C48 -101.7(3) . . . . ?
C51 O2 C50 O1 0.6(5) . . . . ?
C51 O2 C50 C49 179.9(3) . . . . ?
B1 C48 C49 C50 114.5(3) . . . . ?
B1 C49 C50 O1 36.9(5) . . . . ?
B1 C49 C50 O2 -142.3(3) . . . . ?
B2 O4 C47 O3 -4.8(4) . . . . ?
B2 O4 C47 C48 176.3(3) . . . . ?
B2 C28 C29 F15 -1.1(5) . . . . ?
B2 C28 C29 C30 177.6(3) . . . . ?
B2 C28 C33 F11 1.2(4) . . . . ?
B2 C28 C33 C32 -179.1(3) . . . . ?
B2 C34 C35 F5 -0.5(5) . . . . ?
B2 C34 C35 C36 -179.8(3) . . . . ?
B2 C34 C39 F1 -1.3(4) . . . . ?
B2 C34 C39 C38 178.4(3) . . . . ?
B2 C40 C41 F10 -3.9(4) . . . . ?
B2 C40 C41 C42 176.4(3) . . . . ?
B2 C40 C45 F6 4.6(5) . . . . ?
B2 C40 C45 C44 -175.4(3) . . . . ?
O5 C52 C53 C54 -16.4(10) . . . . ?
C52 O5 C55 C54 -40.0(7) . . . . ?
C52 C53 C54 C55 -8.1(9) . . . . ?
C53 C54 C55 O5 29.6(8) . . . . ?
C55 O5 C52 C53 34.9(8) . . . . ?
O1_1 C1_1 C2_1 C3_1 25(3) . . . . ?
C1_1 O1_1 C4_1 C3_1 8(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -18(3) . . . . ?
C2_1 C3_1 C4_1 O1_1 4(3) . . . . ?
C4_1 O1_1 C1_1 C2_1 -19(3) . . . . ?

__diffrn_source                  'micro-focus sealed tube'
_olex2_submission_special_instructions 'No special instructions were received'
