# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1996722'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;Departmental Crystallographer  Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;

_audit_creation_date             2019-09-26T15:10:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H23 B N6 O3, H2 O'
_chemical_formula_sum            'C28 H25 B N6 O4'
_chemical_formula_weight         520.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9278(5)
_cell_length_b                   14.8243(8)
_cell_length_c                   17.6465(10)
_cell_angle_alpha                104.209(3)
_cell_angle_beta                 91.481(3)
_cell_angle_gamma                94.206(3)
_cell_volume                     2508.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2188
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.1
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4
;
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_T_max  0.7457
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.992

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_number            21795
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.613
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_reflns_Friedel_coverage         0
_reflns_number_total             21795
_reflns_number_gt                15390
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+0.6408P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21795
_refine_ls_number_parameters     727
_refine_ls_number_restraints     7
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.065
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.5383(3) 0.38133(19) 0.40633(17) 0.0147(6) Uani 1 1 d . . . . .
C2 C 0.8328(3) 0.3976(2) 0.31945(16) 0.0164(6) Uani 1 1 d . . . . .
H2 H 0.8405 0.453 0.3014 0.02 Uiso 1 1 calc R U . . .
C3 C 0.9458(3) 0.3422(2) 0.32001(17) 0.0166(6) Uani 1 1 d . . . . .
C4 C 0.9408(3) 0.2754(2) 0.36478(17) 0.0163(6) Uani 1 1 d . . . . .
C5 C 1.0562(3) 0.2312(2) 0.37505(17) 0.0181(6) Uani 1 1 d . . . . .
H5 H 1.0559 0.1901 0.4087 0.022 Uiso 1 1 calc R U . . .
C6 C 1.1708(3) 0.2470(2) 0.33648(18) 0.0207(7) Uani 1 1 d . . . . .
H6 H 1.2476 0.214 0.3418 0.025 Uiso 1 1 calc R U . . .
C7 C 1.1762(3) 0.3103(2) 0.28979(18) 0.0214(7) Uani 1 1 d . . . . .
H7 H 1.2556 0.3198 0.2629 0.026 Uiso 1 1 calc R U . . .
C8 C 1.0653(3) 0.3591(2) 0.28300(18) 0.0192(7) Uani 1 1 d . . . . .
H8 H 1.0697 0.4044 0.2531 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5641(3) 0.20138(19) 0.49899(16) 0.0145(6) Uani 1 1 d . . . . .
H9 H 0.6593 0.1986 0.4973 0.017 Uiso 1 1 calc R U . . .
C10 C 0.4855(3) 0.14286(19) 0.53924(16) 0.0135(6) Uani 1 1 d . . . . .
C11 C 0.3428(3) 0.1354(2) 0.53601(17) 0.0167(6) Uani 1 1 d . . . . .
C12 C 0.2714(3) 0.0744(2) 0.57148(18) 0.0213(7) Uani 1 1 d . . . . .
H12 H 0.1754 0.0692 0.5683 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3397(3) 0.0213(2) 0.61134(17) 0.0204(7) Uani 1 1 d . . . . .
H13 H 0.2902 -0.0208 0.6352 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4802(3) 0.0285(2) 0.61704(17) 0.0201(7) Uani 1 1 d . . . . .
H14 H 0.5266 -0.0072 0.6457 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5517(3) 0.0884(2) 0.58048(17) 0.0183(6) Uani 1 1 d . . . . .
H15 H 0.6477 0.0925 0.5835 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2597(3) 0.5134(2) 0.43059(18) 0.0180(6) Uani 1 1 d . . . . .
H16 H 0.2099 0.4845 0.4648 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2068(3) 0.5903(2) 0.40445(17) 0.0171(6) Uani 1 1 d . . . . .
C18 C 0.2739(3) 0.6316(2) 0.35074(18) 0.0198(7) Uani 1 1 d . . . . .
C19 C 0.2227(3) 0.7071(2) 0.33038(19) 0.0231(7) Uani 1 1 d . . . . .
H19 H 0.2681 0.7351 0.2941 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1058(3) 0.7422(2) 0.36243(18) 0.0233(7) Uani 1 1 d . . . . .
H20 H 0.0724 0.7946 0.3485 0.028 Uiso 1 1 calc R U . . .
C21 C 0.0374(3) 0.7021(2) 0.41420(19) 0.0242(7) Uani 1 1 d . . . . .
H21 H -0.0431 0.7263 0.4357 0.029 Uiso 1 1 calc R U . . .
C22 C 0.0869(3) 0.6260(2) 0.43486(18) 0.0212(7) Uani 1 1 d . . . . .
H22 H 0.0391 0.5976 0.47 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6406(3) 0.19087(19) 0.29418(16) 0.0140(6) Uani 1 1 d . . . . .
C24 C 0.5068(3) 0.1856(2) 0.26582(17) 0.0184(6) Uani 1 1 d . . . . .
H24 H 0.449 0.2299 0.2926 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4545(3) 0.1184(2) 0.20032(18) 0.0228(7) Uani 1 1 d . . . . .
H25 H 0.3628 0.1171 0.183 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5373(3) 0.0535(2) 0.16056(19) 0.0254(7) Uani 1 1 d . . . . .
H26 H 0.5027 0.007 0.1157 0.03 Uiso 1 1 calc R U . . .
C27 C 0.6709(3) 0.0565(2) 0.18626(18) 0.0250(7) Uani 1 1 d . . . . .
H27 H 0.7281 0.0121 0.1588 0.03 Uiso 1 1 calc R U . . .
C28 C 0.7214(3) 0.1239(2) 0.25188(17) 0.0183(6) Uani 1 1 d . . . . .
H28 H 0.8133 0.1248 0.2687 0.022 Uiso 1 1 calc R U . . .
C29 C 0.9379(3) 0.62062(19) -0.04102(17) 0.0163(6) Uani 1 1 d . . . . .
C30 C 0.6359(3) 0.6130(2) -0.13472(17) 0.0173(6) Uani 1 1 d . . . . .
H30 H 0.6279 0.5626 -0.1802 0.021 Uiso 1 1 calc R U . . .
C31 C 0.5216(3) 0.66482(19) -0.10744(17) 0.0157(6) Uani 1 1 d . . . . .
C32 C 0.5253(3) 0.71701(19) -0.02847(17) 0.0173(6) Uani 1 1 d . . . . .
C33 C 0.4115(3) 0.7592(2) 0.00196(18) 0.0188(6) Uani 1 1 d . . . . .
H33 H 0.4117 0.7915 0.0556 0.023 Uiso 1 1 calc R U . . .
C34 C 0.2977(3) 0.7537(2) -0.04637(19) 0.0201(7) Uani 1 1 d . . . . .
H34 H 0.221 0.7845 -0.0259 0.024 Uiso 1 1 calc R U . . .
C35 C 0.2935(3) 0.7039(2) -0.12425(19) 0.0217(7) Uani 1 1 d . . . . .
H35 H 0.2149 0.7011 -0.1568 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4039(3) 0.6588(2) -0.15385(18) 0.0196(7) Uani 1 1 d . . . . .
H36 H 0.4 0.6231 -0.2066 0.024 Uiso 1 1 calc R U . . .
C37 C 0.9163(3) 0.79371(19) 0.13113(17) 0.0155(6) Uani 1 1 d . . . . .
H37 H 0.821 0.7964 0.1287 0.019 Uiso 1 1 calc R U . . .
C38 C 0.9960(3) 0.85503(19) 0.19642(17) 0.0147(6) Uani 1 1 d . . . . .
C39 C 1.1379(3) 0.8586(2) 0.20153(17) 0.0173(6) Uani 1 1 d . . . . .
C40 C 1.2114(3) 0.9233(2) 0.26107(17) 0.0197(7) Uani 1 1 d . . . . .
H40 H 1.3074 0.9257 0.2635 0.024 Uiso 1 1 calc R U . . .
C41 C 1.1452(3) 0.9843(2) 0.31674(18) 0.0214(7) Uani 1 1 d . . . . .
H41 H 1.1956 1.0288 0.3575 0.026 Uiso 1 1 calc R U . . .
C42 C 1.0049(3) 0.9809(2) 0.31345(18) 0.0204(7) Uani 1 1 d . . . . .
H42 H 0.9596 1.0224 0.3523 0.024 Uiso 1 1 calc R U . . .
C43 C 0.9317(3) 0.9176(2) 0.25421(17) 0.0185(6) Uani 1 1 d . . . . .
H43 H 0.8358 0.9161 0.2523 0.022 Uiso 1 1 calc R U . . .
C44 C 1.2232(3) 0.4977(2) -0.08257(18) 0.0187(7) Uani 1 1 d . . . . .
H44 H 1.2782 0.5269 -0.037 0.022 Uiso 1 1 calc R U . . .
C45 C 1.2745(3) 0.4248(2) -0.14335(18) 0.0176(6) Uani 1 1 d . . . . .
C46 C 1.1982(3) 0.3805(2) -0.21185(18) 0.0198(7) Uani 1 1 d . . . . .
C47 C 1.2476(3) 0.3080(2) -0.26587(18) 0.0243(7) Uani 1 1 d . . . . .
H47 H 1.1946 0.278 -0.312 0.029 Uiso 1 1 calc R U . . .
C48 C 1.3737(3) 0.2784(2) -0.25354(19) 0.0244(7) Uani 1 1 d . . . . .
H48 H 1.4062 0.2279 -0.2909 0.029 Uiso 1 1 calc R U . . .
C49 C 1.4524(3) 0.3223(2) -0.18693(19) 0.0260(8) Uani 1 1 d . . . . .
H49 H 1.5392 0.3025 -0.1787 0.031 Uiso 1 1 calc R U . . .
C50 C 1.4036(3) 0.3952(2) -0.13245(19) 0.0222(7) Uani 1 1 d . . . . .
H50 H 1.458 0.4257 -0.087 0.027 Uiso 1 1 calc R U . . .
C51 C 0.8039(3) 0.82175(19) -0.04314(16) 0.0153(6) Uani 1 1 d . . . . .
C52 C 0.9039(3) 0.8327(2) -0.09473(18) 0.0212(7) Uani 1 1 d . . . . .
H52 H 0.95 0.7802 -0.1196 0.025 Uiso 1 1 calc R U . . .
C53 C 0.9380(3) 0.9179(2) -0.11079(19) 0.0276(8) Uani 1 1 d . . . . .
H53 H 1.0055 0.9232 -0.147 0.033 Uiso 1 1 calc R U . . .
C54 C 0.8737(4) 0.9956(2) -0.07391(19) 0.0283(8) Uani 1 1 d . . . . .
H54 H 0.8981 1.0546 -0.0841 0.034 Uiso 1 1 calc R U . . .
C55 C 0.7749(3) 0.9874(2) -0.02287(18) 0.0241(7) Uani 1 1 d . . . . .
H55 H 0.7306 1.0406 0.0024 0.029 Uiso 1 1 calc R U . . .
C56 C 0.7394(3) 0.9012(2) -0.00789(18) 0.0199(7) Uani 1 1 d . . . . .
H56 H 0.6697 0.8961 0.0271 0.024 Uiso 1 1 calc R U . . .
N1 N 0.6093(2) 0.42222(16) 0.35930(14) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.7208(2) 0.36915(16) 0.34443(13) 0.0147(5) Uani 1 1 d . . . . .
N3 N 0.5898(2) 0.30814(15) 0.42643(14) 0.0140(5) Uani 1 1 d . . . . .
N4 N 0.5060(2) 0.25716(16) 0.46545(14) 0.0146(5) Uani 1 1 d . . . . .
N5 N 0.4195(2) 0.41178(17) 0.43290(15) 0.0172(6) Uani 1 1 d . . . . .
H5N H 0.378(3) 0.397(2) 0.4708(19) 0.021 Uiso 1 1 d . U . . .
N6 N 0.3740(2) 0.48485(16) 0.40718(14) 0.0168(5) Uani 1 1 d . . . . .
N7 N 0.8620(2) 0.58656(16) -0.10657(14) 0.0174(5) Uani 1 1 d . . . . .
N8 N 0.7493(2) 0.63762(16) -0.09504(14) 0.0154(5) Uani 1 1 d . . . . .
N9 N 0.8858(2) 0.68705(16) 0.01505(14) 0.0158(5) Uani 1 1 d . . . . .
N10 N 0.9716(2) 0.73599(16) 0.07665(14) 0.0164(5) Uani 1 1 d . . . . .
N11 N 1.0597(2) 0.59075(17) -0.03064(16) 0.0180(6) Uani 1 1 d . . . . .
H11N H 1.101(3) 0.602(2) 0.0112(19) 0.022 Uiso 1 1 d . U . . .
N12 N 1.1041(2) 0.52245(17) -0.09053(15) 0.0190(6) Uani 1 1 d . . . . .
O1 O 0.82785(19) 0.25561(13) 0.40077(12) 0.0162(4) Uani 1 1 d . . . . .
O2 O 0.2700(2) 0.18609(15) 0.49769(13) 0.0245(5) Uani 1 1 d . . . . .
H2O H 0.3229 0.2186 0.4767 0.037 Uiso 1 1 calc R U . . .
O3 O 0.3873(2) 0.59946(18) 0.31773(15) 0.0380(6) Uani 1 1 d . . . . .
H3O H 0.4115 0.5566 0.3372 0.057 Uiso 1 1 calc R U . . .
O4 O 0.63839(19) 0.72408(14) 0.01849(11) 0.0169(4) Uani 1 1 d . . . . .
O5 O 1.2087(2) 0.79952(15) 0.14888(12) 0.0223(5) Uani 1 1 d . . . . .
H5O H 1.1553 0.7668 0.1133 0.033 Uiso 1 1 calc R U . . .
O6 O 1.0752(3) 0.40884(19) -0.22727(15) 0.0432(7) Uani 1 1 d . . . . .
H6O H 1.0529 0.4491 -0.1882 0.065 Uiso 1 1 calc R U . . .
O7 O 0.7090(2) 0.60403(15) 0.43149(14) 0.0313(6) Uani 1 1 d D . . . .
H7O H 0.660(3) 0.5685(14) 0.3995(17) 0.047 Uiso 1 1 d D U . . .
H7P H 0.698(4) 0.6551(7) 0.4262(17) 0.047 Uiso 1 1 d D U . . .
O8 O 0.7839(3) 0.40115(15) -0.10803(14) 0.0316(6) Uani 1 1 d D . . . .
H8O H 0.792(4) 0.3607(15) -0.1468(12) 0.047 Uiso 1 1 d D U . . .
H8P H 0.810(4) 0.4485(11) -0.1194(18) 0.047 Uiso 1 1 d D U . . .
B1 B 0.7001(3) 0.2722(2) 0.3670(2) 0.0147(7) Uani 1 1 d . . . . .
B2 B 0.7641(3) 0.7245(2) -0.02194(19) 0.0149(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.330(4) . ?
C1 N5 1.348(4) . ?
C1 N3 1.351(3) . ?
C2 N2 1.287(3) . ?
C2 C3 1.439(4) . ?
C2 H2 0.95 . ?
C3 C8 1.405(4) . ?
C3 C4 1.410(4) . ?
C4 O1 1.352(3) . ?
C4 C5 1.390(4) . ?
C5 C6 1.375(4) . ?
C5 H5 0.95 . ?
C6 C7 1.392(4) . ?
C6 H6 0.95 . ?
C7 C8 1.380(4) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 N4 1.288(4) . ?
C9 C10 1.448(4) . ?
C9 H9 0.95 . ?
C10 C15 1.398(4) . ?
C10 C11 1.411(4) . ?
C11 O2 1.359(3) . ?
C11 C12 1.385(4) . ?
C12 C13 1.379(4) . ?
C12 H12 0.95 . ?
C13 C14 1.390(4) . ?
C13 H13 0.95 . ?
C14 C15 1.386(4) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 N6 1.283(4) . ?
C16 C17 1.456(4) . ?
C16 H16 0.95 . ?
C17 C22 1.404(4) . ?
C17 C18 1.405(4) . ?
C18 O3 1.345(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.95 . ?
C20 C21 1.374(4) . ?
C20 H20 0.95 . ?
C21 C22 1.387(4) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C24 1.397(4) . ?
C23 C28 1.404(4) . ?
C23 B1 1.597(4) . ?
C24 C25 1.387(4) . ?
C24 H24 0.95 . ?
C25 C26 1.381(4) . ?
C25 H25 0.95 . ?
C26 C27 1.384(4) . ?
C26 H26 0.95 . ?
C27 C28 1.385(4) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 N7 1.332(4) . ?
C29 N11 1.342(4) . ?
C29 N9 1.356(3) . ?
C30 N8 1.290(4) . ?
C30 C31 1.443(4) . ?
C30 H30 0.95 . ?
C31 C36 1.394(4) . ?
C31 C32 1.416(4) . ?
C32 O4 1.360(3) . ?
C32 C33 1.388(4) . ?
C33 C34 1.383(4) . ?
C33 H33 0.95 . ?
C34 C35 1.389(4) . ?
C34 H34 0.95 . ?
C35 C36 1.374(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 N10 1.285(3) . ?
C37 C38 1.454(4) . ?
C37 H37 0.95 . ?
C38 C43 1.401(4) . ?
C38 C39 1.406(4) . ?
C39 O5 1.359(3) . ?
C39 C40 1.386(4) . ?
C40 C41 1.378(4) . ?
C40 H40 0.95 . ?
C41 C42 1.389(4) . ?
C41 H41 0.95 . ?
C42 C43 1.371(4) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C44 N12 1.278(4) . ?
C44 C45 1.455(4) . ?
C44 H44 0.95 . ?
C45 C46 1.398(4) . ?
C45 C50 1.408(4) . ?
C46 O6 1.362(4) . ?
C46 C47 1.380(4) . ?
C47 C48 1.385(4) . ?
C47 H47 0.95 . ?
C48 C49 1.385(5) . ?
C48 H48 0.95 . ?
C49 C50 1.385(4) . ?
C49 H49 0.95 . ?
C50 H50 0.95 . ?
C51 C52 1.392(4) . ?
C51 C56 1.398(4) . ?
C51 B2 1.601(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.95 . ?
C53 C54 1.386(5) . ?
C53 H53 0.95 . ?
C54 C55 1.367(5) . ?
C54 H54 0.95 . ?
C55 C56 1.391(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
N1 N2 1.398(3) . ?
N2 B1 1.583(4) . ?
N3 N4 1.389(3) . ?
N3 B1 1.567(4) . ?
N5 N6 1.373(3) . ?
N5 H5N 0.86(3) . ?
N7 N8 1.388(3) . ?
N8 B2 1.579(4) . ?
N9 N10 1.381(3) . ?
N9 B2 1.559(4) . ?
N11 N12 1.378(3) . ?
N11 H11N 0.81(3) . ?
O1 B1 1.451(4) . ?
O2 H2O 0.84 . ?
O3 H3O 0.84 . ?
O4 B2 1.454(4) . ?
O5 H5O 0.84 . ?
O6 H6O 0.84 . ?
O7 H7O 0.795(7) . ?
O7 H7P 0.800(7) . ?
O8 H8O 0.801(7) . ?
O8 H8P 0.803(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N5 121.2(3) . . ?
N1 C1 N3 117.5(2) . . ?
N5 C1 N3 121.3(3) . . ?
N2 C2 C3 117.3(3) . . ?
N2 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 C2 121.5(3) . . ?
C4 C3 C2 119.0(3) . . ?
O1 C4 C5 118.8(3) . . ?
O1 C4 C3 121.6(2) . . ?
C5 C4 C3 119.5(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
N4 C9 C10 120.6(3) . . ?
N4 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C15 C10 C11 118.0(3) . . ?
C15 C10 C9 119.5(3) . . ?
C11 C10 C9 122.4(3) . . ?
O2 C11 C12 117.4(3) . . ?
O2 C11 C10 122.1(3) . . ?
C12 C11 C10 120.6(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
N6 C16 C17 119.6(3) . . ?
N6 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 C16 119.4(3) . . ?
C18 C17 C16 122.0(3) . . ?
O3 C18 C19 118.4(3) . . ?
O3 C18 C17 121.8(3) . . ?
C19 C18 C17 119.7(3) . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C17 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 115.9(3) . . ?
C24 C23 B1 121.8(2) . . ?
C28 C23 B1 122.1(3) . . ?
C25 C24 C23 123.0(3) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
N7 C29 N11 121.8(3) . . ?
N7 C29 N9 116.7(2) . . ?
N11 C29 N9 121.5(3) . . ?
N8 C30 C31 117.6(3) . . ?
N8 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 C30 122.4(3) . . ?
C32 C31 C30 118.4(3) . . ?
O4 C32 C33 119.6(3) . . ?
O4 C32 C31 120.5(2) . . ?
C33 C32 C31 119.8(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N10 C37 C38 121.6(3) . . ?
N10 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C43 C38 C39 117.9(3) . . ?
C43 C38 C37 119.7(3) . . ?
C39 C38 C37 122.3(3) . . ?
O5 C39 C40 117.3(3) . . ?
O5 C39 C38 122.0(3) . . ?
C40 C39 C38 120.8(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
N12 C44 C45 119.9(3) . . ?
N12 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C50 118.3(3) . . ?
C46 C45 C44 122.2(3) . . ?
C50 C45 C44 119.4(3) . . ?
O6 C46 C47 118.7(3) . . ?
O6 C46 C45 121.0(3) . . ?
C47 C46 C45 120.3(3) . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C45 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C52 C51 C56 116.9(3) . . ?
C52 C51 B2 123.0(2) . . ?
C56 C51 B2 120.1(3) . . ?
C53 C52 C51 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C55 C56 C51 121.5(3) . . ?
C55 C56 H56 119.2 . . ?
C51 C56 H56 119.2 . . ?
C1 N1 N2 103.1(2) . . ?
C2 N2 N1 124.0(2) . . ?
C2 N2 B1 122.6(2) . . ?
N1 N2 B1 113.3(2) . . ?
C1 N3 N4 116.9(2) . . ?
C1 N3 B1 107.7(2) . . ?
N4 N3 B1 128.3(2) . . ?
C9 N4 N3 116.1(2) . . ?
C1 N5 N6 116.8(2) . . ?
C1 N5 H5N 125(2) . . ?
N6 N5 H5N 117(2) . . ?
C16 N6 N5 117.6(3) . . ?
C29 N7 N8 103.7(2) . . ?
C30 N8 N7 124.2(2) . . ?
C30 N8 B2 121.1(2) . . ?
N7 N8 B2 114.3(2) . . ?
C29 N9 N10 117.7(2) . . ?
C29 N9 B2 108.7(2) . . ?
N10 N9 B2 126.8(2) . . ?
C37 N10 N9 115.7(2) . . ?
C29 N11 N12 117.5(3) . . ?
C29 N11 H11N 124(2) . . ?
N12 N11 H11N 117(2) . . ?
C44 N12 N11 117.5(3) . . ?
C4 O1 B1 116.9(2) . . ?
C11 O2 H2O 109.5 . . ?
C18 O3 H3O 109.5 . . ?
C32 O4 B2 114.2(2) . . ?
C39 O5 H5O 109.5 . . ?
C46 O6 H6O 109.5 . . ?
H7O O7 H7P 106.5(12) . . ?
H8O O8 H8P 104.7(11) . . ?
O1 B1 N3 116.0(2) . . ?
O1 B1 N2 107.3(2) . . ?
N3 B1 N2 92.5(2) . . ?
O1 B1 C23 114.7(2) . . ?
N3 B1 C23 112.5(2) . . ?
N2 B1 C23 111.5(2) . . ?
O4 B2 N9 115.9(2) . . ?
O4 B2 N8 106.7(2) . . ?
N9 B2 N8 92.9(2) . . ?
O4 B2 C51 113.0(2) . . ?
N9 B2 C51 112.5(2) . . ?
N8 B2 C51 114.0(2) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1996725'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;Departmental Crystallographer  Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;

_audit_creation_date             2019-09-03T11:56:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H29 B N6 O3, C3 H7 N O'
_chemical_formula_sum            'C43 H36 B N7 O4'
_chemical_formula_weight         725.6

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3918(7)
_cell_length_b                   11.9970(8)
_cell_length_c                   13.9478(8)
_cell_angle_alpha                75.157(3)
_cell_angle_beta                 89.324(3)
_cell_angle_gamma                79.110(4)
_cell_volume                     1808.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.02
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.994

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.061995
_diffrn_orient_matrix_ub_12      -0.046123
_diffrn_orient_matrix_ub_13      -0.008198
_diffrn_orient_matrix_ub_21      0.057538
_diffrn_orient_matrix_ub_22      -0.074756
_diffrn_orient_matrix_ub_23      0.029794
_diffrn_orient_matrix_ub_31      -0.029138
_diffrn_orient_matrix_ub_32      0.002405
_diffrn_orient_matrix_ub_33      0.067488
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_number            17847
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.511
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             8985
_reflns_number_gt                6395
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.4501P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_number_reflns         8985
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.047

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.39786(12) 0.06382(12) 0.41711(9) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.57466(12) 0.24093(12) 0.28990(9) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.5752 0.3046 0.3187 0.022 Uiso 1 1 calc R U . . .
C3 C 0.65557(12) 0.22052(12) 0.21274(9) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.67631(12) 0.10915(12) 0.19469(9) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.77109(12) 0.07793(13) 0.13466(9) 0.0215(3) Uani 1 1 d . . . . .
H5 H 0.7878 0.0009 0.1253 0.026 Uiso 1 1 calc R U . . .
C6 C 0.83892(12) 0.15770(13) 0.08994(10) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.9029 0.1347 0.0505 0.028 Uiso 1 1 calc R U . . .
C7 C 0.81618(12) 0.27394(13) 0.10080(9) 0.0208(3) Uani 1 1 d . . . . .
C8 C 0.72359(12) 0.30635(12) 0.16364(9) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.69955(12) 0.42323(13) 0.17214(10) 0.0216(3) Uani 1 1 d . . . . .
H9 H 0.6388 0.4461 0.2144 0.026 Uiso 1 1 calc R U . . .
C10 C 0.76298(13) 0.50416(14) 0.12006(10) 0.0253(3) Uani 1 1 d . . . . .
H10 H 0.7444 0.5829 0.1254 0.03 Uiso 1 1 calc R U . . .
C11 C 0.85539(13) 0.47166(14) 0.05885(11) 0.0275(3) Uani 1 1 d . . . . .
H11 H 0.8997 0.528 0.0239 0.033 Uiso 1 1 calc R U . . .
C12 C 0.88109(13) 0.35937(14) 0.04985(10) 0.0248(3) Uani 1 1 d . . . . .
H12 H 0.9437 0.338 0.0086 0.03 Uiso 1 1 calc R U . . .
C13 C 0.19134(12) 0.09093(12) 0.59909(9) 0.0198(3) Uani 1 1 d . . . . .
H13 H 0.1597 0.0218 0.6046 0.024 Uiso 1 1 calc R U . . .
C14 C 0.14324(12) 0.17311(12) 0.65655(9) 0.0185(3) Uani 1 1 d . . . . .
C15 C 0.19676(13) 0.26802(12) 0.65685(9) 0.0214(3) Uani 1 1 d . . . . .
C16 C 0.15045(14) 0.34730(13) 0.71343(10) 0.0268(3) Uani 1 1 d . . . . .
H16 H 0.1892 0.4105 0.7145 0.032 Uiso 1 1 calc R U . . .
C17 C 0.05064(14) 0.33395(14) 0.76657(10) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.0199 0.3892 0.8031 0.034 Uiso 1 1 calc R U . . .
C18 C -0.00828(13) 0.23982(13) 0.76863(10) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.03835(12) 0.15774(12) 0.71342(9) 0.0205(3) Uani 1 1 d . . . . .
C20 C -0.02253(13) 0.06458(13) 0.71626(11) 0.0264(3) Uani 1 1 d . . . . .
H20 H 0.0055 0.0097 0.6787 0.032 Uiso 1 1 calc R U . . .
C21 C -0.12140(14) 0.05219(15) 0.77233(12) 0.0343(4) Uani 1 1 d . . . . .
H21 H -0.1603 -0.0116 0.7737 0.041 Uiso 1 1 calc R U . . .
C22 C -0.16555(14) 0.13222(16) 0.82743(12) 0.0368(4) Uani 1 1 d . . . . .
H22 H -0.2332 0.122 0.8668 0.044 Uiso 1 1 calc R U . . .
C23 C -0.11154(14) 0.22452(15) 0.82454(11) 0.0334(4) Uani 1 1 d . . . . .
H23 H -0.1435 0.2799 0.8606 0.04 Uiso 1 1 calc R U . . .
C24 C 0.44276(12) -0.17627(12) 0.31289(9) 0.0195(3) Uani 1 1 d . . . . .
H24 H 0.4836 -0.1448 0.2555 0.023 Uiso 1 1 calc R U . . .
C25 C 0.41602(12) -0.29340(12) 0.32953(9) 0.0192(3) Uani 1 1 d . . . . .
C26 C 0.38936(13) -0.35569(12) 0.42366(10) 0.0226(3) Uani 1 1 d . . . . .
C27 C 0.36114(14) -0.46826(13) 0.44071(11) 0.0268(3) Uani 1 1 d . . . . .
H27 H 0.3459 -0.5096 0.506 0.032 Uiso 1 1 calc R U . . .
C28 C 0.35569(13) -0.51803(13) 0.36400(11) 0.0260(3) Uani 1 1 d . . . . .
H28 H 0.3346 -0.5932 0.3759 0.031 Uiso 1 1 calc R U . . .
C29 C 0.38126(13) -0.45881(13) 0.26609(10) 0.0229(3) Uani 1 1 d . . . . .
C30 C 0.41514(12) -0.34781(12) 0.24881(10) 0.0200(3) Uani 1 1 d . . . . .
C31 C 0.44361(13) -0.29322(13) 0.15036(10) 0.0229(3) Uani 1 1 d . . . . .
H31 H 0.4686 -0.2197 0.1371 0.027 Uiso 1 1 calc R U . . .
C32 C 0.43549(13) -0.34510(14) 0.07422(10) 0.0272(3) Uani 1 1 d . . . . .
H32 H 0.4555 -0.3074 0.0092 0.033 Uiso 1 1 calc R U . . .
C33 C 0.39798(13) -0.45298(14) 0.09138(11) 0.0290(3) Uani 1 1 d . . . . .
H33 H 0.3905 -0.4871 0.0379 0.035 Uiso 1 1 calc R U . . .
C34 C 0.37220(13) -0.50888(14) 0.18528(11) 0.0265(3) Uani 1 1 d . . . . .
H34 H 0.3478 -0.5825 0.1967 0.032 Uiso 1 1 calc R U . . .
C35 C 0.39573(12) 0.11943(12) 0.17299(9) 0.0197(3) Uani 1 1 d . . . . .
C36 C 0.41521(14) 0.09182(13) 0.08221(10) 0.0262(3) Uani 1 1 d . . . . .
H36 H 0.4896 0.0457 0.0725 0.031 Uiso 1 1 calc R U . . .
C37 C 0.32835(15) 0.13018(15) 0.00552(11) 0.0316(4) Uani 1 1 d . . . . .
H37 H 0.3439 0.1101 -0.0556 0.038 Uiso 1 1 calc R U . . .
C38 C 0.21996(15) 0.19714(15) 0.01808(11) 0.0323(4) Uani 1 1 d . . . . .
H38 H 0.1598 0.2218 -0.0336 0.039 Uiso 1 1 calc R U . . .
C39 C 0.19916(14) 0.22840(15) 0.10680(11) 0.0325(4) Uani 1 1 d . . . . .
H39 H 0.1253 0.2762 0.1154 0.039 Uiso 1 1 calc R U . . .
C40 C 0.28581(13) 0.19009(13) 0.18246(10) 0.0262(3) Uani 1 1 d . . . . .
H40 H 0.2704 0.2123 0.2427 0.031 Uiso 1 1 calc R U . . .
C41 C 0.13359(15) -0.21217(14) 0.51448(12) 0.0324(4) Uani 1 1 d . . . . .
H41 H 0.1623 -0.2262 0.4536 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0301(2) -0.37373(16) 0.52701(16) 0.0590(6) Uani 1 1 d . . . . .
H42A H 0.0625 -0.3703 0.4611 0.088 Uiso 1 1 calc R U . . .
H42B H -0.0572 -0.3639 0.5224 0.088 Uiso 1 1 calc R U . . .
H42C H 0.0635 -0.45 0.5725 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0143(2) -0.2656(2) 0.65743(15) 0.0552(5) Uani 1 1 d . . . . .
H43A H 0.0501 -0.2068 0.6781 0.083 Uiso 1 1 calc R U . . .
H43B H 0.0332 -0.3407 0.708 0.083 Uiso 1 1 calc R U . . .
H43C H -0.0727 -0.2392 0.6495 0.083 Uiso 1 1 calc R U . . .
N1 N 0.43070(10) 0.16762(10) 0.40010(8) 0.0199(2) Uani 1 1 d . . . . .
N2 N 0.50190(10) 0.16972(10) 0.31817(8) 0.0176(2) Uani 1 1 d . . . . .
N3 N 0.44371(10) -0.00699(10) 0.35801(8) 0.0183(2) Uani 1 1 d . . . . .
N4 N 0.41112(10) -0.11495(10) 0.37591(8) 0.0190(2) Uani 1 1 d . . . . .
N5 N 0.32135(11) 0.03093(11) 0.48894(8) 0.0210(3) Uani 1 1 d . . . . .
N6 N 0.27733(10) 0.11242(10) 0.54047(8) 0.0204(2) Uani 1 1 d . . . . .
N7 N 0.06204(13) -0.28034(12) 0.56412(11) 0.0379(3) Uani 1 1 d . . . . .
O1 O 0.61208(8) 0.02633(8) 0.23670(6) 0.0191(2) Uani 1 1 d . . . . .
O2 O 0.29300(9) 0.29216(9) 0.60335(7) 0.0268(2) Uani 1 1 d . . . . .
H2A H 0.3125 0.2428 0.57 0.04 Uiso 1 1 calc R U . . .
O3 O 0.39020(11) -0.31390(9) 0.50531(7) 0.0290(2) Uani 1 1 d . . . . .
H3 H 0.4034 -0.2451 0.4887 0.043 Uiso 1 1 calc R U . . .
O4 O 0.16562(11) -0.13220(10) 0.54126(8) 0.0367(3) Uani 1 1 d . . . . .
B1 B 0.49187(14) 0.07190(14) 0.26469(11) 0.0184(3) Uani 1 1 d . . . . .
H5N H 0.2871(15) -0.0307(16) 0.4932(13) 0.037(5) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.3302(17) . ?
C1 N5 1.3512(17) . ?
C1 N3 1.3620(16) . ?
C2 N2 1.2882(17) . ?
C2 C3 1.4472(17) . ?
C2 H2 0.95 . ?
C3 C4 1.3986(19) . ?
C3 C8 1.4343(19) . ?
C4 O1 1.3536(16) . ?
C4 C5 1.4120(18) . ?
C5 C6 1.365(2) . ?
C5 H5 0.95 . ?
C6 C7 1.416(2) . ?
C6 H6 0.95 . ?
C7 C12 1.415(2) . ?
C7 C8 1.4247(18) . ?
C8 C9 1.412(2) . ?
C9 C10 1.3725(19) . ?
C9 H9 0.95 . ?
C10 C11 1.408(2) . ?
C10 H10 0.95 . ?
C11 C12 1.361(2) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 N6 1.2896(17) . ?
C13 C14 1.4508(18) . ?
C13 H13 0.95 . ?
C14 C15 1.3903(19) . ?
C14 C19 1.4412(18) . ?
C15 O2 1.3537(16) . ?
C15 C16 1.4109(19) . ?
C16 C17 1.362(2) . ?
C16 H16 0.95 . ?
C17 C18 1.413(2) . ?
C17 H17 0.95 . ?
C18 C23 1.418(2) . ?
C18 C19 1.4234(19) . ?
C19 C20 1.415(2) . ?
C20 C21 1.373(2) . ?
C20 H20 0.95 . ?
C21 C22 1.397(2) . ?
C21 H21 0.95 . ?
C22 C23 1.357(2) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 N4 1.2912(16) . ?
C24 C25 1.4541(19) . ?
C24 H24 0.95 . ?
C25 C26 1.3957(18) . ?
C25 C30 1.4398(17) . ?
C26 O3 1.3576(15) . ?
C26 C27 1.408(2) . ?
C27 C28 1.359(2) . ?
C27 H27 0.95 . ?
C28 C29 1.423(2) . ?
C28 H28 0.95 . ?
C29 C30 1.417(2) . ?
C29 C34 1.4196(19) . ?
C30 C31 1.4243(19) . ?
C31 C32 1.3736(18) . ?
C31 H31 0.95 . ?
C32 C33 1.401(2) . ?
C32 H32 0.95 . ?
C33 C34 1.366(2) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C36 1.3938(18) . ?
C35 C40 1.399(2) . ?
C35 B1 1.607(2) . ?
C36 C37 1.391(2) . ?
C36 H36 0.95 . ?
C37 C38 1.376(2) . ?
C37 H37 0.95 . ?
C38 C39 1.388(2) . ?
C38 H38 0.95 . ?
C39 C40 1.380(2) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 O4 1.2297(18) . ?
C41 N7 1.327(2) . ?
C41 H41 0.95 . ?
C42 N7 1.453(2) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 N7 1.444(2) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
N1 N2 1.3911(14) . ?
N2 B1 1.5646(18) . ?
N3 N4 1.3754(15) . ?
N3 B1 1.5617(18) . ?
N5 N6 1.3749(15) . ?
N5 H5N 0.887(18) . ?
O1 B1 1.4631(18) . ?
O2 H2A 0.84 . ?
O3 H3 0.84 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N5 121.45(12) . . ?
N1 C1 N3 116.92(11) . . ?
N5 C1 N3 121.62(12) . . ?
N2 C2 C3 117.61(12) . . ?
N2 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C8 120.10(12) . . ?
C4 C3 C2 118.02(12) . . ?
C8 C3 C2 121.50(12) . . ?
O1 C4 C3 122.41(12) . . ?
O1 C4 C5 117.68(12) . . ?
C3 C4 C5 119.83(12) . . ?
C6 C5 C4 120.48(13) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.64(13) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C12 C7 C6 122.07(13) . . ?
C12 C7 C8 119.03(13) . . ?
C6 C7 C8 118.89(12) . . ?
C9 C8 C7 118.52(12) . . ?
C9 C8 C3 122.59(12) . . ?
C7 C8 C3 118.85(12) . . ?
C10 C9 C8 120.73(13) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.68(14) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.83(13) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 121.19(13) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
N6 C13 C14 119.49(12) . . ?
N6 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C19 119.17(12) . . ?
C15 C14 C13 120.65(12) . . ?
C19 C14 C13 120.18(12) . . ?
O2 C15 C14 123.60(12) . . ?
O2 C15 C16 115.83(13) . . ?
C14 C15 C16 120.56(13) . . ?
C17 C16 C15 120.56(14) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.52(13) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C23 121.94(13) . . ?
C17 C18 C19 118.73(13) . . ?
C23 C18 C19 119.33(14) . . ?
C20 C19 C18 117.68(12) . . ?
C20 C19 C14 122.88(12) . . ?
C18 C19 C14 119.44(13) . . ?
C21 C20 C19 121.10(14) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.82(16) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.84(14) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 121.20(14) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
N4 C24 C25 120.16(12) . . ?
N4 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C30 118.16(12) . . ?
C26 C25 C24 121.10(11) . . ?
C30 C25 C24 120.73(12) . . ?
O3 C26 C25 123.08(13) . . ?
O3 C26 C27 115.08(12) . . ?
C25 C26 C27 121.84(12) . . ?
C28 C27 C26 120.16(13) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.75(14) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C34 119.49(13) . . ?
C30 C29 C28 119.59(12) . . ?
C34 C29 C28 120.92(14) . . ?
C29 C30 C31 117.81(12) . . ?
C29 C30 C25 119.37(12) . . ?
C31 C30 C25 122.79(13) . . ?
C32 C31 C30 121.06(14) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.71(14) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.76(13) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 121.11(14) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C36 C35 C40 116.80(13) . . ?
C36 C35 B1 122.89(12) . . ?
C40 C35 B1 120.30(12) . . ?
C37 C36 C35 121.63(14) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 120.12(14) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.50(14) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.00(15) . . ?
C40 C39 H39 120 . . ?
C38 C39 H39 120 . . ?
C39 C40 C35 121.90(14) . . ?
C39 C40 H40 119 . . ?
C35 C40 H40 119 . . ?
O4 C41 N7 125.01(15) . . ?
O4 C41 H41 117.5 . . ?
N7 C41 H41 117.5 . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 H43A 109.5 . . ?
N7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1 N1 N2 103.29(10) . . ?
C2 N2 N1 124.37(11) . . ?
C2 N2 B1 121.62(11) . . ?
N1 N2 B1 113.93(10) . . ?
C1 N3 N4 117.21(10) . . ?
C1 N3 B1 107.25(10) . . ?
N4 N3 B1 132.66(10) . . ?
C24 N4 N3 117.22(11) . . ?
C1 N5 N6 115.94(11) . . ?
C1 N5 H5N 122.3(11) . . ?
N6 N5 H5N 120.0(11) . . ?
C13 N6 N5 117.35(11) . . ?
C41 N7 C43 121.37(14) . . ?
C41 N7 C42 121.07(17) . . ?
C43 N7 C42 117.55(16) . . ?
C4 O1 B1 115.06(11) . . ?
C15 O2 H2A 109.5 . . ?
C26 O3 H3 109.5 . . ?
O1 B1 N3 115.79(12) . . ?
O1 B1 N2 107.67(11) . . ?
N3 B1 N2 93.22(9) . . ?
O1 B1 C35 113.69(11) . . ?
N3 B1 C35 112.86(11) . . ?
N2 B1 C35 111.64(11) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_tgaop
_database_code_depnum_ccdc_archive 'CCDC 2370980'
loop_
_audit_author_name
_audit_author_address
'Jan Grzegorz Malecki'
; Department of Crystallography, Institute of Chemistry University of Silesia, Katowice 
Poland
;
_audit_update_record             
;
2024-07-15 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 B N6 O6, 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C35 H37 B N8 O7'
_chemical_formula_weight         692.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H36 N8 O7 B1'
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 21/c'
_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                   12.1862(5)
_cell_length_b                   28.1636(12)
_cell_length_c                   10.6937(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.529(4)
_cell_angle_gamma                90
_cell_volume                     3499.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5228
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.7500
_cell_measurement_theta_min      3.7540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19478
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.382
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  29.00   1.00   30.99    --   10.22  77.00  30.00   51
  2  ω    -34.00  62.00   1.00   30.99    --  -11.23  38.00-180.00   96
  3  ω    -45.00  16.00   1.00   30.99    --  -11.23  19.00 150.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287970000
_diffrn_orient_matrix_UB_12      0.0008524000
_diffrn_orient_matrix_UB_13      -0.0485537000
_diffrn_orient_matrix_UB_21      0.0060497000
_diffrn_orient_matrix_UB_22      0.0249530000
_diffrn_orient_matrix_UB_23      0.0081447000
_diffrn_orient_matrix_UB_31      0.0534860000
_diffrn_orient_matrix_UB_32      -0.0032921000
_diffrn_orient_matrix_UB_33      0.0491344000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5094
_reflns_number_total             8402
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+1.2305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H7B-O7
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5B), C6(H6), C7(H7), C10(H10), C14(H14), C15(H15), C16(H16),
 C18(H18), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.10317(11) 0.07172(5) 0.51697(12) 0.0327(3) Uani 1 1 d . . . . .
O2 O 0.20929(12) 0.03889(6) 0.35228(14) 0.0491(4) Uani 1 1 d . . . . .
O3 O -0.31635(15) 0.07980(6) 0.87939(15) 0.0539(4) Uani 1 1 d . . . . .
H3 H -0.243(3) 0.0889(10) 0.864(3) 0.077(9) Uiso 1 1 d . . . . .
O4 O -0.49380(14) 0.06612(6) 0.96274(16) 0.0587(5) Uani 1 1 d . . . . .
O5 O 0.45123(16) 0.15350(7) 0.67392(17) 0.0586(5) Uani 1 1 d . . . . .
H5 H 0.518(3) 0.1537(11) 0.663(3) 0.084(10) Uiso 1 1 d . . . . .
O6 O 0.63147(15) 0.20511(8) 0.7932(2) 0.0820(6) Uani 1 1 d . . . . .
N1 N -0.07680(13) 0.08669(6) 0.56659(15) 0.0335(4) Uani 1 1 d . . . . .
N2 N -0.10994(14) 0.09479(6) 0.67871(16) 0.0384(4) Uani 1 1 d . . . . .
N3 N 0.08370(13) 0.11107(6) 0.72638(15) 0.0316(4) Uani 1 1 d . . . . .
N4 N 0.17501(14) 0.13639(6) 0.80692(15) 0.0332(4) Uani 1 1 d . . . . .
N5 N -0.00818(16) 0.11928(7) 0.89038(17) 0.0414(4) Uani 1 1 d . . . . .
H5A H 0.060(2) 0.1266(8) 0.950(2) 0.052(7) Uiso 1 1 d . . . . .
N6 N -0.10929(15) 0.11482(6) 0.92197(16) 0.0393(4) Uani 1 1 d . . . . .
C1 C -0.13349(17) 0.05989(7) 0.47265(19) 0.0375(5) Uani 1 1 d . . . . .
H1 H -0.206961 0.049423 0.468161 0.045 Uiso 1 1 calc R U . . .
C2 C -0.08105(17) 0.04630(7) 0.37416(18) 0.0343(4) Uani 1 1 d . . . . .
C3 C 0.03814(16) 0.05161(7) 0.40367(18) 0.0312(4) Uani 1 1 d . . . . .
C4 C 0.09272(17) 0.03359(7) 0.31538(19) 0.0363(5) Uani 1 1 d . . . . .
C5 C 0.0279(2) 0.01196(8) 0.2003(2) 0.0456(5) Uani 1 1 d . . . . .
H5B H 0.064024 0.000389 0.141344 0.055 Uiso 1 1 calc R U . . .
C6 C -0.0902(2) 0.00745(8) 0.1724(2) 0.0465(6) Uani 1 1 d . . . . .
H6 H -0.132713 -0.006928 0.094587 0.056 Uiso 1 1 calc R U . . .
C7 C -0.14468(19) 0.02391(8) 0.2581(2) 0.0424(5) Uani 1 1 d . . . . .
H7 H -0.223835 0.020259 0.239403 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2674(2) 0.01948(12) 0.2669(3) 0.0701(8) Uani 1 1 d . . . . .
H8A H 0.237411 0.033400 0.181416 0.105 Uiso 1 1 calc R U . . .
H8B H 0.255926 -0.014266 0.260755 0.105 Uiso 1 1 calc R U . . .
H8C H 0.348228 0.026203 0.300879 0.105 Uiso 1 1 calc R U . . .
C9 C -0.01239(17) 0.10851(7) 0.76594(19) 0.0335(4) Uani 1 1 d . . . . .
C10 C -0.11041(18) 0.12825(7) 1.03572(19) 0.0377(5) Uani 1 1 d . . . . .
H10 H -0.044451 0.141196 1.093897 0.045 Uiso 1 1 calc R U . . .
C11 C -0.21425(18) 0.12338(7) 1.07450(18) 0.0354(5) Uani 1 1 d . . . . .
C12 C -0.31074(18) 0.09874(7) 0.99764(19) 0.0378(5) Uani 1 1 d . . . . .
C13 C -0.40590(19) 0.09203(8) 1.0433(2) 0.0414(5) Uani 1 1 d . . . . .
C14 C -0.4048(2) 0.11069(9) 1.1627(2) 0.0508(6) Uani 1 1 d . . . . .
H14 H -0.468091 0.106363 1.192996 0.061 Uiso 1 1 calc R U . . .
C15 C -0.3104(2) 0.13581(9) 1.2378(2) 0.0540(6) Uani 1 1 d . . . . .
H15 H -0.310960 0.148392 1.318023 0.065 Uiso 1 1 calc R U . . .
C16 C -0.2164(2) 0.14232(8) 1.1953(2) 0.0457(5) Uani 1 1 d . . . . .
H16 H -0.153503 0.159364 1.246606 0.055 Uiso 1 1 calc R U . . .
C17 C -0.5900(2) 0.05624(11) 1.0077(3) 0.0696(8) Uani 1 1 d . . . . .
H17A H -0.647077 0.039227 0.941158 0.104 Uiso 1 1 calc R U . . .
H17B H -0.622243 0.085513 1.026513 0.104 Uiso 1 1 calc R U . . .
H17C H -0.565703 0.037308 1.085905 0.104 Uiso 1 1 calc R U . . .
C18 C 0.25885(16) 0.14423(7) 0.76057(19) 0.0342(5) Uani 1 1 d . . . . .
H18 H 0.256811 0.131279 0.679894 0.041 Uiso 1 1 calc R U . . .
C19 C 0.35703(17) 0.17292(7) 0.83142(19) 0.0374(5) Uani 1 1 d . . . . .
C20 C 0.45191(18) 0.17680(8) 0.7853(2) 0.0422(5) Uani 1 1 d . . . . .
C21 C 0.5455(2) 0.20475(9) 0.8517(3) 0.0554(6) Uani 1 1 d . . . . .
C22 C 0.5456(2) 0.22858(10) 0.9631(3) 0.0679(8) Uani 1 1 d . . . . .
H22 H 0.608647 0.247036 1.007389 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4519(3) 0.22513(10) 1.0097(3) 0.0680(8) Uani 1 1 d . . . . .
H23 H 0.452106 0.241461 1.085375 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3581(2) 0.19779(9) 0.9455(2) 0.0521(6) Uani 1 1 d . . . . .
H24 H 0.295383 0.195824 0.977808 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7305(3) 0.23215(13) 0.8493(4) 0.1081(13) Uani 1 1 d . . . . .
H25A H 0.784696 0.227080 0.801515 0.162 Uiso 1 1 calc R U . . .
H25B H 0.764345 0.222737 0.938998 0.162 Uiso 1 1 calc R U . . .
H25C H 0.710344 0.265181 0.845952 0.162 Uiso 1 1 calc R U . . .
C26 C 0.04112(16) 0.15905(7) 0.50834(18) 0.0337(4) Uani 1 1 d . . . . .
C27 C 0.0892(2) 0.16759(8) 0.4078(2) 0.0480(6) Uani 1 1 d . . . . .
H27 H 0.119004 0.142241 0.372625 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0939(2) 0.21258(10) 0.3587(3) 0.0642(7) Uani 1 1 d . . . . .
H28 H 0.125925 0.217074 0.290942 0.077 Uiso 1 1 calc R U . . .
C29 C 0.0518(2) 0.25049(10) 0.4089(3) 0.0657(8) Uani 1 1 d . . . . .
H29 H 0.056067 0.280882 0.376618 0.079 Uiso 1 1 calc R U . . .
C30 C 0.0033(3) 0.24329(9) 0.5073(3) 0.0641(7) Uani 1 1 d . . . . .
H30 H -0.025696 0.268956 0.542158 0.077 Uiso 1 1 calc R U . . .
C31 C -0.0030(2) 0.19820(8) 0.5552(2) 0.0505(6) Uani 1 1 d . . . . .
H31 H -0.037732 0.193983 0.620805 0.061 Uiso 1 1 calc R U . . .
B1 B 0.04504(18) 0.10727(8) 0.5736(2) 0.0317(5) Uani 1 1 d . . . . .
O7 O 0.6382(2) 0.13436(11) 0.5713(3) 0.0849(7) Uani 1 1 d D . . . .
H7A H 0.702(5) 0.1320(19) 0.612(5) 0.16(2) Uiso 1 1 d . . . . .
H7B H 0.621(7) 0.1053(12) 0.540(7) 0.28(4) Uiso 1 1 d D . . . .
N7 N 0.1973(2) 0.13696(10) 0.1361(2) 0.0799(8) Uani 1 1 d . . . . .
C32 C 0.2731(3) 0.14755(12) 0.2202(3) 0.0723(8) Uani 1 1 d . . . . .
C33 C 0.3700(3) 0.16160(19) 0.3304(4) 0.1350(18) Uani 1 1 d . . . . .
H33A H 0.393186 0.193234 0.316473 0.203 Uiso 1 1 calc R U . . .
H33B H 0.432881 0.140127 0.338305 0.203 Uiso 1 1 calc R U . . .
H33C H 0.347986 0.160727 0.409352 0.203 Uiso 1 1 calc R U . . .
N8 N 0.5726(2) 0.04299(10) 0.4215(3) 0.0757(7) Uani 1 1 d . . . . .
C34 C 0.5806(2) 0.00430(12) 0.3923(3) 0.0585(7) Uani 1 1 d . . . . .
C35 C 0.5905(3) -0.04415(11) 0.3578(3) 0.0781(9) Uani 1 1 d . . . . .
H35A H 0.548531 -0.048916 0.267123 0.117 Uiso 1 1 calc R U . . .
H35B H 0.559581 -0.064337 0.411262 0.117 Uiso 1 1 calc R U . . .
H35C H 0.670113 -0.051779 0.371931 0.117 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 C3 1.356(2) . ?
O1 B1 1.459(3) . ?
O2 C4 1.363(2) . ?
O2 C8 1.423(3) . ?
O3 H3 1.00(3) . ?
O3 C12 1.355(2) . ?
O4 C13 1.366(3) . ?
O4 C17 1.423(3) . ?
O5 H5 0.86(3) . ?
O5 C20 1.357(3) . ?
O6 C21 1.373(3) . ?
O6 C25 1.400(3) . ?
N1 N2 1.394(2) . ?
N1 C1 1.280(2) . ?
N1 B1 1.574(3) . ?
N2 C9 1.328(3) . ?
N3 N4 1.382(2) . ?
N3 C9 1.362(2) . ?
N3 B1 1.562(3) . ?
N4 C18 1.282(2) . ?
N5 H5A 0.91(2) . ?
N5 N6 1.378(2) . ?
N5 C9 1.351(2) . ?
N6 C10 1.278(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.439(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.400(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.387(3) . ?
C5 H5B 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(3) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.452(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.453(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.404(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.367(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.392(3) . ?
C26 C31 1.385(3) . ?
C26 B1 1.611(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(3) . ?
C31 H31 0.9300 . ?
O7 H7A 0.77(5) . ?
O7 H7B 0.89(2) . ?
N7 C32 1.118(3) . ?
C32 C33 1.449(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N8 C34 1.145(4) . ?
C34 C35 1.428(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C3 O1 B1 115.54(14) . . ?
C4 O2 C8 116.69(17) . . ?
C12 O3 H3 105.2(16) . . ?
C13 O4 C17 117.44(19) . . ?
C20 O5 H5 111(2) . . ?
C21 O6 C25 119.1(3) . . ?
N2 N1 B1 114.34(14) . . ?
C1 N1 N2 122.94(16) . . ?
C1 N1 B1 122.19(16) . . ?
C9 N2 N1 102.81(15) . . ?
N4 N3 B1 128.30(15) . . ?
C9 N3 N4 116.10(15) . . ?
C9 N3 B1 107.74(15) . . ?
C18 N4 N3 115.70(16) . . ?
N6 N5 H5A 123.4(15) . . ?
C9 N5 H5A 119.7(15) . . ?
C9 N5 N6 116.72(18) . . ?
C10 N6 N5 118.23(18) . . ?
N1 C1 H1 120.7 . . ?
N1 C1 C2 118.53(18) . . ?
C2 C1 H1 120.7 . . ?
C3 C2 C1 117.81(17) . . ?
C3 C2 C7 120.56(19) . . ?
C7 C2 C1 121.29(18) . . ?
O1 C3 C2 122.29(17) . . ?
O1 C3 C4 118.97(17) . . ?
C2 C3 C4 118.68(17) . . ?
O2 C4 C3 115.42(17) . . ?
O2 C4 C5 124.78(19) . . ?
C5 C4 C3 119.80(19) . . ?
C4 C5 H5B 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5B 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 N3 117.95(17) . . ?
N2 C9 N5 121.17(18) . . ?
N5 C9 N3 120.88(18) . . ?
N6 C10 H10 119.9 . . ?
N6 C10 C11 120.27(19) . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.98(18) . . ?
C12 C11 C16 118.91(19) . . ?
C16 C11 C10 119.06(19) . . ?
O3 C12 C11 122.73(19) . . ?
O3 C12 C13 117.26(19) . . ?
C11 C12 C13 119.99(18) . . ?
O4 C13 C12 115.25(18) . . ?
O4 C13 C14 125.1(2) . . ?
C14 C13 C12 119.6(2) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18 119.3 . . ?
N4 C18 C19 121.40(18) . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 120.02(19) . . ?
C20 C19 C24 118.6(2) . . ?
C24 C19 C18 121.4(2) . . ?
O5 C20 C19 119.14(19) . . ?
O5 C20 C21 120.6(2) . . ?
C19 C20 C21 120.3(2) . . ?
O6 C21 C20 113.1(2) . . ?
C22 C21 O6 126.4(2) . . ?
C22 C21 C20 120.6(2) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 B1 121.77(18) . . ?
C31 C26 C27 116.2(2) . . ?
C31 C26 B1 121.88(19) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(2) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.1 . . ?
C30 C31 C26 121.9(2) . . ?
C30 C31 H31 119.1 . . ?
O1 B1 N1 107.25(16) . . ?
O1 B1 N3 116.74(16) . . ?
O1 B1 C26 113.34(16) . . ?
N1 B1 C26 114.08(16) . . ?
N3 B1 N1 93.32(14) . . ?
N3 B1 C26 110.56(16) . . ?
H7A O7 H7B 102(6) . . ?
N7 C32 C33 179.0(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N8 C34 C35 179.1(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
O1 C3 C4 O2 -1.0(3) . . . . ?
O1 C3 C4 C5 178.59(18) . . . . ?
O2 C4 C5 C6 178.8(2) . . . . ?
O3 C12 C13 O4 1.0(3) . . . . ?
O3 C12 C13 C14 -179.8(2) . . . . ?
O4 C13 C14 C15 178.9(2) . . . . ?
O5 C20 C21 O6 -0.4(3) . . . . ?
O5 C20 C21 C22 179.4(2) . . . . ?
O6 C21 C22 C23 179.3(3) . . . . ?
N1 N2 C9 N3 0.5(2) . . . . ?
N1 N2 C9 N5 -179.10(18) . . . . ?
N1 C1 C2 C3 17.4(3) . . . . ?
N1 C1 C2 C7 -169.2(2) . . . . ?
N2 N1 C1 C2 -167.88(18) . . . . ?
N2 N1 B1 O1 138.27(16) . . . . ?
N2 N1 B1 N3 18.93(19) . . . . ?
N2 N1 B1 C26 -95.35(19) . . . . ?
N3 N4 C18 C19 176.12(17) . . . . ?
N4 N3 C9 N2 164.23(17) . . . . ?
N4 N3 C9 N5 -16.2(3) . . . . ?
N4 N3 B1 O1 84.5(2) . . . . ?
N4 N3 B1 N1 -164.25(17) . . . . ?
N4 N3 B1 C26 -47.0(2) . . . . ?
N4 C18 C19 C20 173.43(19) . . . . ?
N4 C18 C19 C24 -7.6(3) . . . . ?
N5 N6 C10 C11 -178.77(18) . . . . ?
N6 N5 C9 N2 0.7(3) . . . . ?
N6 N5 C9 N3 -178.86(17) . . . . ?
N6 C10 C11 C12 8.3(3) . . . . ?
N6 C10 C11 C16 -174.3(2) . . . . ?
C1 N1 N2 C9 158.12(19) . . . . ?
C1 N1 B1 O1 -33.6(2) . . . . ?
C1 N1 B1 N3 -152.90(18) . . . . ?
C1 N1 B1 C26 92.8(2) . . . . ?
C1 C2 C3 O1 -4.4(3) . . . . ?
C1 C2 C3 C4 172.78(18) . . . . ?
C1 C2 C7 C6 -173.8(2) . . . . ?
C2 C3 C4 O2 -178.27(17) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 O1 B1 N1 44.7(2) . . . . ?
C3 O1 B1 N3 147.62(16) . . . . ?
C3 O1 B1 C26 -82.2(2) . . . . ?
C3 C2 C7 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C2 1.1(3) . . . . ?
C7 C2 C3 O1 -177.84(18) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C8 O2 C4 C3 177.9(2) . . . . ?
C8 O2 C4 C5 -1.7(3) . . . . ?
C9 N3 N4 C18 -170.77(17) . . . . ?
C9 N3 B1 O1 -128.18(18) . . . . ?
C9 N3 B1 N1 -16.97(18) . . . . ?
C9 N3 B1 C26 100.31(18) . . . . ?
C9 N5 N6 C10 -174.64(19) . . . . ?
C10 C11 C12 O3 -3.3(3) . . . . ?
C10 C11 C12 C13 175.44(19) . . . . ?
C10 C11 C16 C15 -176.1(2) . . . . ?
C11 C12 C13 O4 -177.83(19) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C16 C11 C12 O3 179.3(2) . . . . ?
C16 C11 C12 C13 -2.0(3) . . . . ?
C17 O4 C13 C12 176.9(2) . . . . ?
C17 O4 C13 C14 -2.3(3) . . . . ?
C18 C19 C20 O5 0.0(3) . . . . ?
C18 C19 C20 C21 179.1(2) . . . . ?
C18 C19 C24 C23 -179.3(2) . . . . ?
C19 C20 C21 O6 -179.6(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C19 C24 C23 -0.3(3) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C19 0.1(4) . . . . ?
C24 C19 C20 O5 -179.0(2) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
C25 O6 C21 C20 179.5(3) . . . . ?
C25 O6 C21 C22 -0.3(4) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C26 C31 C30 -1.7(3) . . . . ?
C27 C26 B1 O1 0.2(3) . . . . ?
C27 C26 B1 N1 -123.0(2) . . . . ?
C27 C26 B1 N3 133.42(19) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C26 1.4(4) . . . . ?
C31 C26 C27 C28 0.8(3) . . . . ?
C31 C26 B1 O1 -175.23(18) . . . . ?
C31 C26 B1 N1 61.6(2) . . . . ?
C31 C26 B1 N3 -42.0(3) . . . . ?
B1 O1 C3 C2 -29.4(3) . . . . ?
B1 O1 C3 C4 153.45(18) . . . . ?
B1 N1 N2 C9 -13.6(2) . . . . ?
B1 N1 C1 C2 3.2(3) . . . . ?
B1 N3 N4 C18 -25.7(3) . . . . ?
B1 N3 C9 N2 12.4(2) . . . . ?
B1 N3 C9 N5 -168.02(18) . . . . ?
B1 C26 C27 C28 -174.9(2) . . . . ?
B1 C26 C31 C30 173.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1996724'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;Departmental Crystallographer  Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;

_audit_creation_date             2019-09-09T12:41:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H71 B N6 O3, 1.5(C2 H3 N)'
_chemical_formula_sum            'C55 H75.50 B N7.50 O3'
_chemical_formula_weight         900.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3032(13)
_cell_length_b                   14.3886(14)
_cell_length_c                   14.4404(14)
_cell_angle_alpha                93.878(4)
_cell_angle_beta                 113.614(4)
_cell_angle_gamma                90.966(5)
_cell_volume                     2713.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3195
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      22.42
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             974

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.97
_shelx_estimated_absorpt_T_max   0.988

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.01958
_diffrn_orient_matrix_ub_12      -0.013298
_diffrn_orient_matrix_ub_13      -0.07445
_diffrn_orient_matrix_ub_21      0.046079
_diffrn_orient_matrix_ub_22      0.053459
_diffrn_orient_matrix_ub_23      0.001003
_diffrn_orient_matrix_ub_31      0.057699
_diffrn_orient_matrix_ub_32      -0.042766
_diffrn_orient_matrix_ub_33      0.014364
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_number            15200
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.929
_reflns_Friedel_coverage         0
_reflns_number_total             10400
_reflns_number_gt                5490
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10400
_refine_ls_number_parameters     672
_refine_ls_number_restraints     105
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.201
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.2017(2) 0.3524(2) 0.9547(2) 0.0225(7) Uani 1 1 d . . . . .
N1 N 0.16930(17) 0.43495(17) 0.97220(17) 0.0231(6) Uani 1 1 d . . . . .
C3 C -0.0968(2) 0.4719(2) 0.8084(2) 0.0221(7) Uani 1 1 d . . . . .
C4 C -0.1183(2) 0.3842(2) 0.7537(2) 0.0217(7) Uani 1 1 d . . . . .
C5 C -0.2105(2) 0.3659(2) 0.6672(2) 0.0238(7) Uani 1 1 d . . . . .
C6 C -0.2769(2) 0.4385(2) 0.6427(2) 0.0265(7) Uani 1 1 d . . . . .
H6 H -0.3394 0.4275 0.5848 0.032 Uiso 1 1 calc R U . . .
C7 C -0.2594(2) 0.5267(2) 0.6963(2) 0.0249(7) Uani 1 1 d . . . . .
C8 C -0.1669(2) 0.5415(2) 0.7798(2) 0.0247(7) Uani 1 1 d . . . . .
H8 H -0.1511 0.6003 0.818 0.03 Uiso 1 1 calc R U . . .
C9 C -0.2345(2) 0.2704(2) 0.6060(2) 0.0275(7) Uani 1 1 d . . . . .
C10 C -0.1532(2) 0.2509(2) 0.5638(2) 0.0312(8) Uani 1 1 d . . . . .
H10A H -0.1515 0.3004 0.5211 0.047 Uiso 1 1 calc R U . . .
H10B H -0.0862 0.2489 0.6201 0.047 Uiso 1 1 calc R U . . .
H10C H -0.1701 0.1908 0.5232 0.047 Uiso 1 1 calc R U . . .
C11 C -0.2374(2) 0.1929(2) 0.6728(2) 0.0318(8) Uani 1 1 d . . . . .
H11A H -0.2893 0.2054 0.6996 0.048 Uiso 1 1 calc R U . . .
H11B H -0.2543 0.1327 0.6322 0.048 Uiso 1 1 calc R U . . .
H11C H -0.1704 0.1909 0.7291 0.048 Uiso 1 1 calc R U . . .
C12 C -0.3390(2) 0.2672(2) 0.5160(2) 0.0360(8) Uani 1 1 d . . . . .
H12A H -0.3396 0.3161 0.4718 0.054 Uiso 1 1 calc R U . . .
H12B H -0.3516 0.2062 0.4777 0.054 Uiso 1 1 calc R U . . .
H12C H -0.3925 0.2774 0.5413 0.054 Uiso 1 1 calc R U . . .
C13 C -0.3387(2) 0.6003(2) 0.6626(2) 0.0287(7) Uani 1 1 d . . . . .
C14 C -0.4410(2) 0.5613(3) 0.6575(3) 0.0390(9) Uani 1 1 d . . . . .
H14A H -0.4919 0.6089 0.6357 0.058 Uiso 1 1 calc R U . . .
H14B H -0.4639 0.5062 0.6089 0.058 Uiso 1 1 calc R U . . .
H14C H -0.4328 0.5438 0.7247 0.058 Uiso 1 1 calc R U . . .
C15 C -0.3515(2) 0.6279(2) 0.5573(2) 0.0374(9) Uani 1 1 d . . . . .
H15A H -0.4026 0.6754 0.5355 0.056 Uiso 1 1 calc R U . . .
H15B H -0.286 0.6532 0.5608 0.056 Uiso 1 1 calc R U . . .
H15C H -0.374 0.5729 0.5086 0.056 Uiso 1 1 calc R U . . .
C16 C -0.3089(3) 0.6881(2) 0.7352(3) 0.0422(9) Uani 1 1 d . . . . .
H16A H -0.3621 0.7333 0.7103 0.063 Uiso 1 1 calc R U . . .
H16B H -0.3015 0.6721 0.8026 0.063 Uiso 1 1 calc R U . . .
H16C H -0.2439 0.7153 0.7393 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4647(2) 0.3971(2) 1.0769(2) 0.0248(7) Uani 1 1 d . . . . .
H17 H 0.4883 0.3371 1.0685 0.03 Uiso 1 1 calc R U . . .
C18 C 0.5372(2) 0.4731(2) 1.1337(2) 0.0223(7) Uani 1 1 d . . . . .
C19 C 0.5053(2) 0.5636(2) 1.1478(2) 0.0236(7) Uani 1 1 d . . . . .
C20 C 0.5764(2) 0.6330(2) 1.2103(2) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.6780(2) 0.6087(2) 1.2557(2) 0.0247(7) Uani 1 1 d . . . . .
H21 H 0.7268 0.6552 1.2987 0.03 Uiso 1 1 calc R U . . .
C22 C 0.7129(2) 0.5212(2) 1.2424(2) 0.0242(7) Uani 1 1 d . . . . .
C23 C 0.6403(2) 0.4541(2) 1.1810(2) 0.0252(7) Uani 1 1 d . . . . .
H23 H 0.6611 0.3933 1.1707 0.03 Uiso 1 1 calc R U . . .
C24 C 0.5432(2) 0.7303(2) 1.2310(2) 0.0268(7) Uani 1 1 d . . . . .
C25 C 0.4627(2) 0.7227(2) 1.2762(3) 0.0377(9) Uani 1 1 d . . . . .
H25A H 0.4911 0.6911 1.3389 0.057 Uiso 1 1 calc R U . . .
H25B H 0.4437 0.7854 1.2909 0.057 Uiso 1 1 calc R U . . .
H25C H 0.402 0.6869 1.2274 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4984(2) 0.7797(2) 1.1331(2) 0.0334(8) Uani 1 1 d . . . . .
H26A H 0.4408 0.7415 1.0827 0.05 Uiso 1 1 calc R U . . .
H26B H 0.4747 0.8404 1.1471 0.05 Uiso 1 1 calc R U . . .
H26C H 0.551 0.7888 1.1067 0.05 Uiso 1 1 calc R U . . .
C27 C 0.6327(2) 0.7920(2) 1.3073(2) 0.0342(8) Uani 1 1 d . . . . .
H27A H 0.6629 0.7619 1.3709 0.051 Uiso 1 1 calc R U . . .
H27B H 0.6843 0.801 1.2798 0.051 Uiso 1 1 calc R U . . .
H27C H 0.608 0.8527 1.3201 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8252(2) 0.4982(2) 1.2995(2) 0.0290(8) Uani 1 1 d . . . . .
C29 C 0.8569(2) 0.4256(2) 1.2369(3) 0.0368(8) Uani 1 1 d . . . . .
H29A H 0.8498 0.4504 1.1729 0.055 Uiso 1 1 calc R U . . .
H29B H 0.9283 0.4111 1.275 0.055 Uiso 1 1 calc R U . . .
H29C H 0.8131 0.3688 1.2226 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8974(2) 0.5848(2) 1.3237(2) 0.0338(8) Uani 1 1 d . . . . .
H30A H 0.8782 0.6324 1.3639 0.051 Uiso 1 1 calc R U . . .
H30B H 0.9677 0.5679 1.3623 0.051 Uiso 1 1 calc R U . . .
H30C H 0.8923 0.6096 1.2604 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8370(2) 0.4583(3) 1.3987(3) 0.0448(10) Uani 1 1 d . . . . .
H31A H 0.8168 0.5043 1.4397 0.067 Uiso 1 1 calc R U . . .
H31B H 0.7932 0.4013 1.3839 0.067 Uiso 1 1 calc R U . . .
H31C H 0.9084 0.4437 1.4363 0.067 Uiso 1 1 calc R U . . .
C32 C 0.0841(2) 0.1429(2) 0.8142(2) 0.0234(7) Uani 1 1 d . . . . .
H32 H 0.0158 0.1597 0.7989 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1013(2) 0.0528(2) 0.7732(2) 0.0237(7) Uani 1 1 d . . . . .
C34 C 0.1985(2) 0.0190(2) 0.7947(2) 0.0218(7) Uani 1 1 d . . . . .
C35 C 0.2111(2) -0.0672(2) 0.7525(2) 0.0224(7) Uani 1 1 d . . . . .
C36 C 0.1226(2) -0.1162(2) 0.6848(2) 0.0231(7) Uani 1 1 d . . . . .
H36 H 0.1298 -0.1742 0.6534 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0235(2) -0.0851(2) 0.6599(2) 0.0222(7) Uani 1 1 d . . . . .
C38 C 0.0149(2) -0.0010(2) 0.7064(2) 0.0236(7) Uani 1 1 d . . . . .
H38 H -0.0511 0.0212 0.693 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3175(2) -0.1067(2) 0.7807(2) 0.0269(7) Uani 1 1 d . . . . .
C40 C 0.3829(2) -0.0443(2) 0.7457(3) 0.0373(8) Uani 1 1 d . . . . .
H40A H 0.3486 -0.04 0.6724 0.056 Uiso 1 1 calc R U . . .
H40B H 0.3924 0.0182 0.7807 0.056 Uiso 1 1 calc R U . . .
H40C H 0.4497 -0.0711 0.7618 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3707(2) -0.1138(3) 0.8954(2) 0.0439(9) Uani 1 1 d . . . . .
H41A H 0.3286 -0.1538 0.9173 0.066 Uiso 1 1 calc R U . . .
H41B H 0.4374 -0.1407 0.9117 0.066 Uiso 1 1 calc R U . . .
H41C H 0.3802 -0.0515 0.9306 0.066 Uiso 1 1 calc R U . . .
C42 C 0.3127(2) -0.2049(2) 0.7299(3) 0.0359(8) Uani 1 1 d . . . . .
H42A H 0.2713 -0.2472 0.7504 0.054 Uiso 1 1 calc R U . . .
H42B H 0.2818 -0.2029 0.656 0.054 Uiso 1 1 calc R U . . .
H42C H 0.382 -0.2273 0.7508 0.054 Uiso 1 1 calc R U . . .
C43 C -0.0696(2) -0.1409(2) 0.5803(2) 0.0252(7) Uani 1 1 d . . . . .
C44 C -0.0614(2) -0.2457(2) 0.5956(3) 0.0390(9) Uani 1 1 d . . . . .
H44A H -0.0581 -0.2562 0.6632 0.058 Uiso 1 1 calc R U . . .
H44B H -0.1215 -0.2801 0.544 0.058 Uiso 1 1 calc R U . . .
H44C H 0.0005 -0.2676 0.5894 0.058 Uiso 1 1 calc R U . . .
C45 C -0.0746(2) -0.1259(2) 0.4753(2) 0.0385(9) Uani 1 1 d . . . . .
H45A H -0.0111 -0.145 0.4706 0.058 Uiso 1 1 calc R U . . .
H45B H -0.1325 -0.1632 0.4242 0.058 Uiso 1 1 calc R U . . .
H45C H -0.0835 -0.0597 0.4634 0.058 Uiso 1 1 calc R U . . .
C46 C -0.1692(2) -0.1108(2) 0.5860(3) 0.0384(9) Uani 1 1 d . . . . .
H46A H -0.1669 -0.1202 0.6535 0.058 Uiso 1 1 calc R U . . .
H46B H -0.1778 -0.0447 0.5738 0.058 Uiso 1 1 calc R U . . .
H46C H -0.2268 -0.1481 0.5346 0.058 Uiso 1 1 calc R U . . .
B1 B 0.0236(3) 0.3194(2) 0.8858(3) 0.0231(8) Uani 1 1 d . . . . .
C47 C -0.0207(2) 0.2767(2) 0.9608(2) 0.0246(7) Uani 1 1 d . . . . .
C48 C 0.0417(2) 0.2326(2) 1.0450(2) 0.0364(8) Uani 1 1 d . . . . .
H48 H 0.1114 0.2255 1.0568 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0049(3) 0.1987(3) 1.1121(3) 0.0558(12) Uani 1 1 d . . . . .
H49 H 0.0493 0.1687 1.1689 0.067 Uiso 1 1 calc R U . . .
C50 C -0.0961(3) 0.2083(3) 1.0967(3) 0.0538(11) Uani 1 1 d . . . . .
H50 H -0.1215 0.1846 1.1424 0.065 Uiso 1 1 calc R U . . .
C51 C -0.1590(3) 0.2523(3) 1.0151(3) 0.0423(9) Uani 1 1 d . . . . .
H51 H -0.2282 0.2601 1.0047 0.051 Uiso 1 1 calc R U . . .
C52 C -0.1226(2) 0.2855(2) 0.9472(2) 0.0316(8) Uani 1 1 d . . . . .
H52 H -0.1677 0.3149 0.8903 0.038 Uiso 1 1 calc R U . . .
N2 N 0.06331(17) 0.42370(16) 0.91829(17) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.0047(2) 0.4918(2) 0.8866(2) 0.0222(7) Uani 1 1 d . . . . .
H2 H 0.0276 0.5539 0.9141 0.027 Uiso 1 1 calc R U . . .
N3 N 0.12953(17) 0.28482(16) 0.89955(17) 0.0231(6) Uani 1 1 d . . . . .
N4 N 0.15827(18) 0.20099(16) 0.87084(17) 0.0227(6) Uani 1 1 d . . . . .
N5 N 0.30276(18) 0.33630(18) 0.98672(18) 0.0246(6) Uani 1 1 d . . . . .
N6 N 0.36877(17) 0.41104(16) 1.03804(18) 0.0239(6) Uani 1 1 d . . . . .
O1 O -0.05044(14) 0.31571(13) 0.78112(14) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.40559(14) 0.58544(14) 1.10188(15) 0.0287(5) Uani 1 1 d . . . . .
H2A H 0.3698 0.5373 1.0708 0.043 Uiso 1 1 calc R U . . .
O3 O 0.28347(14) 0.07146(15) 0.85831(16) 0.0325(5) Uani 1 1 d . . . . .
H3 H 0.2662 0.124 0.8731 0.049 Uiso 1 1 calc R U . . .
N7 N 0.3542(7) 0.1578(6) 1.0941(7) 0.0239(15) Uani 0.399(2) 1 d D U P A 1
C54 C 0.3274(14) 0.0867(9) 1.1087(12) 0.048(4) Uani 0.399(2) 1 d D U P A 1
C55 C 0.3079(17) 0.0008(12) 1.1495(16) 0.155(8) Uani 0.399(2) 1 d D U P A 1
H55A H 0.2343 -0.0149 1.1207 0.232 Uiso 0.399(2) 1 calc R U P A 1
H55B H 0.333 0.0107 1.2235 0.232 Uiso 0.399(2) 1 calc R U P A 1
H55C H 0.3433 -0.0504 1.1316 0.232 Uiso 0.399(2) 1 calc R U P A 1
N7B N 0.3736(6) 0.1578(7) 1.0744(7) 0.0239(15) Uani 0.399(2) 1 d D U P A 4
C54B C 0.3241(15) 0.0966(12) 1.0848(13) 0.058(4) Uani 0.399(2) 1 d D U P A 4
C55B C 0.2609(13) 0.0047(10) 1.0746(11) 0.099(5) Uani 0.399(2) 1 d D U P A 4
H55D H 0.1882 0.0142 1.0357 0.148 Uiso 0.399(2) 1 calc R U P A 4
H55E H 0.2712 -0.0131 1.1422 0.148 Uiso 0.399(2) 1 calc R U P A 4
H55F H 0.2832 -0.045 1.0393 0.148 Uiso 0.399(2) 1 calc R U P A 4
N8 N 0.2672(13) 0.0725(13) 1.1647(15) 0.070(6) Uani 0.201(5) 1 d D U P A 2
C56 C 0.1888(13) 0.0270(15) 1.1279(16) 0.061(5) Uani 0.201(5) 1 d D U P A 2
C57 C 0.0836(13) -0.0169(14) 1.0849(17) 0.067(6) Uani 0.201(5) 1 d D U P A 2
H57A H 0.087 -0.0847 1.076 0.101 Uiso 0.201(5) 1 calc R U P A 2
H57B H 0.044 0.0069 1.0191 0.101 Uiso 0.201(5) 1 calc R U P A 2
H57C H 0.0504 -0.0019 1.1314 0.101 Uiso 0.201(5) 1 calc R U P A 2
N9 N 0.4258(13) 0.0545(12) 1.3987(15) 0.180(6) Uani 0.5 1 d D U P B -3
C58 C 0.4763(16) 0.0260(15) 1.4845(14) 0.156(6) Uani 0.5 1 d D U P B -3
C59 C 0.5332(13) 0.0089(13) 1.5864(13) 0.153(6) Uani 0.5 1 d D U P B -3
H59A H 0.6035 -0.0038 1.5962 0.23 Uiso 0.5 1 calc R U P B -3
H59B H 0.5021 -0.0451 1.6032 0.23 Uiso 0.5 1 calc R U P B -3
H59C H 0.5335 0.0638 1.6306 0.23 Uiso 0.5 1 calc R U P B -3
H5N H 0.329(2) 0.275(2) 1.000(2) 0.042(10) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.328(4) . ?
C1 N5 1.359(4) . ?
C1 N3 1.359(3) . ?
N1 N2 1.400(3) . ?
C3 C8 1.393(4) . ?
C3 C4 1.403(4) . ?
C3 C2 1.448(4) . ?
C4 O1 1.359(3) . ?
C4 C5 1.411(4) . ?
C5 C6 1.390(4) . ?
C5 C9 1.539(4) . ?
C6 C7 1.405(4) . ?
C6 H6 0.95 . ?
C7 C8 1.387(4) . ?
C7 C13 1.521(4) . ?
C8 H8 0.95 . ?
C9 C11 1.533(4) . ?
C9 C10 1.535(4) . ?
C9 C12 1.536(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C16 1.524(4) . ?
C13 C14 1.531(4) . ?
C13 C15 1.537(4) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 N6 1.283(3) . ?
C17 C18 1.449(4) . ?
C17 H17 0.95 . ?
C18 C23 1.396(4) . ?
C18 C19 1.416(4) . ?
C19 O2 1.364(3) . ?
C19 C20 1.398(4) . ?
C20 C21 1.395(4) . ?
C20 C24 1.534(4) . ?
C21 C22 1.391(4) . ?
C21 H21 0.95 . ?
C22 C23 1.383(4) . ?
C22 C28 1.537(4) . ?
C23 H23 0.95 . ?
C24 C26 1.530(4) . ?
C24 C27 1.530(4) . ?
C24 C25 1.540(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.526(5) . ?
C28 C31 1.528(4) . ?
C28 C30 1.532(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 N4 1.295(3) . ?
C32 C33 1.455(4) . ?
C32 H32 0.95 . ?
C33 C34 1.401(4) . ?
C33 C38 1.403(4) . ?
C34 O3 1.368(3) . ?
C34 C35 1.391(4) . ?
C35 C36 1.393(4) . ?
C35 C39 1.540(4) . ?
C36 C37 1.405(4) . ?
C36 H36 0.95 . ?
C37 C38 1.376(4) . ?
C37 C43 1.534(4) . ?
C38 H38 0.95 . ?
C39 C40 1.532(4) . ?
C39 C41 1.533(4) . ?
C39 C42 1.535(4) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.519(4) . ?
C43 C46 1.528(4) . ?
C43 C44 1.538(4) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
B1 O1 1.454(4) . ?
B1 N3 1.543(4) . ?
B1 N2 1.567(4) . ?
B1 C47 1.606(5) . ?
C47 C48 1.390(4) . ?
C47 C52 1.399(4) . ?
C48 C49 1.384(5) . ?
C48 H48 0.95 . ?
C49 C50 1.382(5) . ?
C49 H49 0.95 . ?
C50 C51 1.368(5) . ?
C50 H50 0.95 . ?
C51 C52 1.387(4) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
N2 C2 1.285(4) . ?
C2 H2 0.95 . ?
N3 N4 1.372(3) . ?
N5 N6 1.376(3) . ?
N5 H5N 0.96(3) . ?
O2 H2A 0.84 . ?
O3 H3 0.84 . ?
N7 C54 1.147(4) . ?
C54 C55 1.474(4) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
N7B C54B 1.175(11) . ?
C54B C55B 1.554(13) . ?
C55B H55D 0.98 . ?
C55B H55E 0.98 . ?
C55B H55F 0.98 . ?
N8 C56 1.191(14) . ?
C56 C57 1.489(15) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
N9 C58 1.259(13) . ?
C58 C59 1.408(14) . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N5 121.9(2) . . ?
N1 C1 N3 117.3(2) . . ?
N5 C1 N3 120.8(3) . . ?
C1 N1 N2 103.0(2) . . ?
C8 C3 C4 120.7(3) . . ?
C8 C3 C2 120.7(3) . . ?
C4 C3 C2 118.2(3) . . ?
O1 C4 C3 121.1(2) . . ?
O1 C4 C5 118.5(3) . . ?
C3 C4 C5 120.4(3) . . ?
C6 C5 C4 116.0(3) . . ?
C6 C5 C9 123.1(3) . . ?
C4 C5 C9 120.9(3) . . ?
C5 C6 C7 125.5(3) . . ?
C5 C6 H6 117.3 . . ?
C7 C6 H6 117.3 . . ?
C8 C7 C6 116.2(3) . . ?
C8 C7 C13 123.2(3) . . ?
C6 C7 C13 120.6(3) . . ?
C7 C8 C3 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C11 C9 C10 109.5(3) . . ?
C11 C9 C12 107.5(2) . . ?
C10 C9 C12 108.0(2) . . ?
C11 C9 C5 110.5(2) . . ?
C10 C9 C5 109.9(2) . . ?
C12 C9 C5 111.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 C16 112.5(3) . . ?
C7 C13 C14 109.7(3) . . ?
C16 C13 C14 107.5(3) . . ?
C7 C13 C15 109.4(3) . . ?
C16 C13 C15 108.2(3) . . ?
C14 C13 C15 109.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 119.9(3) . . ?
N6 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C23 C18 C19 119.5(3) . . ?
C23 C18 C17 118.5(3) . . ?
C19 C18 C17 121.9(3) . . ?
O2 C19 C20 118.4(3) . . ?
O2 C19 C18 121.4(2) . . ?
C20 C19 C18 120.2(3) . . ?
C21 C20 C19 117.0(3) . . ?
C21 C20 C24 121.7(3) . . ?
C19 C20 C24 121.3(2) . . ?
C22 C21 C20 124.7(3) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
C23 C22 C21 116.6(3) . . ?
C23 C22 C28 121.6(3) . . ?
C21 C22 C28 121.7(3) . . ?
C22 C23 C18 121.9(3) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C26 C24 C27 107.8(2) . . ?
C26 C24 C20 110.6(2) . . ?
C27 C24 C20 111.9(2) . . ?
C26 C24 C25 109.2(3) . . ?
C27 C24 C25 107.0(2) . . ?
C20 C24 C25 110.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 108.6(3) . . ?
C29 C28 C30 108.2(3) . . ?
C31 C28 C30 108.9(3) . . ?
C29 C28 C22 110.7(2) . . ?
C31 C28 C22 108.5(2) . . ?
C30 C28 C22 111.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C33 122.4(3) . . ?
N4 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C38 119.2(3) . . ?
C34 C33 C32 123.6(3) . . ?
C38 C33 C32 117.2(3) . . ?
O3 C34 C35 118.8(3) . . ?
O3 C34 C33 119.8(3) . . ?
C35 C34 C33 121.4(3) . . ?
C34 C35 C36 116.7(3) . . ?
C34 C35 C39 121.4(2) . . ?
C36 C35 C39 121.9(3) . . ?
C35 C36 C37 124.1(3) . . ?
C35 C36 H36 117.9 . . ?
C37 C36 H36 117.9 . . ?
C38 C37 C36 117.0(3) . . ?
C38 C37 C43 122.2(3) . . ?
C36 C37 C43 120.8(3) . . ?
C37 C38 C33 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C40 C39 C41 109.8(3) . . ?
C40 C39 C42 106.9(3) . . ?
C41 C39 C42 106.9(3) . . ?
C40 C39 C35 110.0(2) . . ?
C41 C39 C35 110.6(3) . . ?
C42 C39 C35 112.5(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C46 108.7(3) . . ?
C45 C43 C37 109.1(2) . . ?
C46 C43 C37 111.8(2) . . ?
C45 C43 C44 108.8(3) . . ?
C46 C43 C44 107.7(3) . . ?
C37 C43 C44 110.7(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 B1 N3 114.6(3) . . ?
O1 B1 N2 106.9(2) . . ?
N3 B1 N2 93.8(2) . . ?
O1 B1 C47 113.4(2) . . ?
N3 B1 C47 113.6(3) . . ?
N2 B1 C47 112.7(2) . . ?
C48 C47 C52 116.8(3) . . ?
C48 C47 B1 121.4(3) . . ?
C52 C47 B1 121.8(3) . . ?
C49 C48 C47 121.7(3) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 121.4(3) . . ?
C51 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
C2 N2 N1 123.7(2) . . ?
C2 N2 B1 122.0(2) . . ?
N1 N2 B1 113.7(2) . . ?
N2 C2 C3 118.7(3) . . ?
N2 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C1 N3 N4 119.9(2) . . ?
C1 N3 B1 108.7(2) . . ?
N4 N3 B1 131.3(2) . . ?
C32 N4 N3 115.5(2) . . ?
C1 N5 N6 115.7(2) . . ?
C1 N5 H5N 122(2) . . ?
N6 N5 H5N 116.9(19) . . ?
C17 N6 N5 117.8(2) . . ?
C4 O1 B1 118.2(2) . . ?
C19 O2 H2A 109.5 . . ?
C34 O3 H3 109.5 . . ?
N7 C54 C55 168.0(16) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7B C54B C55B 165.9(19) . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
N8 C56 C57 171(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N9 C58 C59 171(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1996723'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;Departmental Crystallographer  Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;

_audit_creation_date             2019-09-25T16:21:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H53 B2 N9 O3'
_chemical_formula_sum            'C46 H53 B2 N9 O3'
_chemical_formula_weight         801.59

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9824(9)
_cell_length_b                   19.1267(12)
_cell_length_c                   20.5066(13)
_cell_angle_alpha                90.406(4)
_cell_angle_beta                 108.715(3)
_cell_angle_gamma                90.449(3)
_cell_volume                     5193.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9173
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.16
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.993

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.041539
_diffrn_orient_matrix_ub_12      0.042003
_diffrn_orient_matrix_ub_13      0.001251
_diffrn_orient_matrix_ub_21      0.031003
_diffrn_orient_matrix_ub_22      0.002681
_diffrn_orient_matrix_ub_23      0.051207
_diffrn_orient_matrix_ub_31      0.054917
_diffrn_orient_matrix_ub_32      0.031025
_diffrn_orient_matrix_ub_33      -0.005239
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_number            36644
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             18339
_reflns_number_gt                12046
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1237P)²+1.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18339
_refine_ls_number_parameters     1096
_refine_ls_number_restraints     115
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2119
_refine_ls_wR_factor_gt          0.187
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.26209(18) 0.36756(12) 0.27388(12) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.23159(17) 0.30274(12) 0.42612(12) 0.0185(5) Uani 1 1 d . . . . .
H2 H 0.2075 0.2604 0.4394 0.022 Uiso 1 1 calc R U . . .
C3 C 0.24710(17) 0.35744(12) 0.47602(12) 0.0192(5) Uani 1 1 d . . . . .
C4 C 0.28197(17) 0.42758(12) 0.47470(12) 0.0187(5) Uani 1 1 d . . . . .
C5 C 0.27688(18) 0.47530(12) 0.52372(13) 0.0242(6) Uani 1 1 d . . . . .
H5 H 0.3002 0.5217 0.5212 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2388(2) 0.45897(13) 0.57761(14) 0.0291(6) Uani 1 1 d . . . . .
C7 C 0.2096(2) 0.38824(13) 0.58113(14) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.1868 0.3738 0.6179 0.036 Uiso 1 1 calc R U . . .
C8 C 0.21378(18) 0.34121(13) 0.53257(13) 0.0235(6) Uani 1 1 d . . . . .
H8 H 0.1931 0.2945 0.5366 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1830(3) 0.49382(16) 0.67712(19) 0.0530(10) Uani 1 1 d . . . . .
H9A H 0.1318 0.4562 0.6601 0.064 Uiso 1 1 calc R U . . .
H9B H 0.1474 0.5365 0.6837 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2553(4) 0.4729(2) 0.7449(2) 0.0879(15) Uani 1 1 d . . . . .
H10A H 0.2183 0.4646 0.7775 0.132 Uiso 1 1 calc R U . . .
H10B H 0.2897 0.43 0.7391 0.132 Uiso 1 1 calc R U . . .
H10C H 0.3053 0.5104 0.7627 0.132 Uiso 1 1 calc R U . . .
C11 C 0.2638(3) 0.58054(16) 0.6209(2) 0.0621(12) Uani 1 1 d . . . . .
H11A H 0.3259 0.5813 0.6077 0.074 Uiso 1 1 calc R U . . .
H11B H 0.2801 0.6024 0.6671 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1840(3) 0.62308(18) 0.5701(2) 0.0790(15) Uani 1 1 d . . . . .
H12A H 0.2088 0.6711 0.5698 0.118 Uiso 1 1 calc R U . . .
H12B H 0.1685 0.6024 0.524 0.118 Uiso 1 1 calc R U . . .
H12C H 0.1227 0.6234 0.5835 0.118 Uiso 1 1 calc R U . . .
C13 C 0.08284(18) 0.24079(13) 0.19831(13) 0.0235(6) Uani 1 1 d . . . . .
H13 H 0.0549 0.2591 0.1533 0.028 Uiso 1 1 calc R U . . .
C14 C 0.04154(18) 0.17841(13) 0.21646(13) 0.0237(6) Uani 1 1 d . . . . .
C15 C 0.06888(18) 0.15768(12) 0.28546(13) 0.0222(6) Uani 1 1 d . . . . .
C16 C 0.02394(19) 0.10134(12) 0.30515(14) 0.0258(6) Uani 1 1 d . . . . .
H16 H 0.0432 0.0892 0.3524 0.031 Uiso 1 1 calc R U . . .
C17 C -0.05062(19) 0.06107(13) 0.25614(14) 0.0273(6) Uani 1 1 d . . . . .
C18 C -0.07581(19) 0.08092(13) 0.18679(14) 0.0293(6) Uani 1 1 d . . . . .
H18 H -0.124 0.054 0.1523 0.035 Uiso 1 1 calc R U . . .
C19 C -0.03217(18) 0.13824(13) 0.16809(14) 0.0263(6) Uani 1 1 d . . . . .
H19 H -0.0524 0.1512 0.121 0.032 Uiso 1 1 calc R U . . .
C20 C -0.1653(2) -0.04129(14) 0.22451(16) 0.0371(7) Uani 1 1 d . . . . .
H20A H -0.2109 -0.013 0.1873 0.045 Uiso 1 1 calc R U . . .
H20B H -0.2075 -0.0675 0.2468 0.045 Uiso 1 1 calc R U . . .
C21 C -0.1103(2) -0.09337(15) 0.19283(19) 0.0480(8) Uani 1 1 d . . . . .
H21A H -0.1598 -0.1232 0.1593 0.072 Uiso 1 1 calc R U . . .
H21B H -0.0696 -0.0679 0.1696 0.072 Uiso 1 1 calc R U . . .
H21C H -0.0662 -0.1224 0.2292 0.072 Uiso 1 1 calc R U . . .
C22 C -0.0778(2) -0.00919(17) 0.34956(19) 0.0551(9) Uani 1 1 d . U . . .
H22A H -0.068 0.0355 0.3756 0.066 Uiso 1 1 calc R U . . .
H22B H -0.1377 -0.0332 0.3552 0.066 Uiso 1 1 calc R U . . .
C23 C 0.0105(3) -0.0526(2) 0.3781(3) 0.0877(15) Uani 1 1 d . . . . .
H23A H 0.0202 -0.061 0.4269 0.132 Uiso 1 1 calc R U . . .
H23B H 0.0005 -0.0973 0.3531 0.132 Uiso 1 1 calc R U . . .
H23C H 0.0702 -0.0286 0.3735 0.132 Uiso 1 1 calc R U . . .
C24 C 0.43325(18) 0.50297(12) 0.33206(13) 0.0212(5) Uani 1 1 d . . . . .
H24 H 0.4755 0.5109 0.3781 0.025 Uiso 1 1 d R U . A .
C25 C 0.4452(2) 0.55736(13) 0.28433(14) 0.0174(8) Uani 0.800(4) 1 d DG U P A 1
C26 C 0.38977(17) 0.56563(11) 0.21526(14) 0.0175(8) Uani 0.800(4) 1 d DG U P A
1
C27 C 0.41419(19) 0.61928(13) 0.17785(11) 0.0274(9) Uani 0.800(4) 1 d DG U P A
1
H27 H 0.3763 0.6249 0.1306 0.033 Uiso 0.800(4) 1 calc R U P A 1
C28 C 0.4940(2) 0.66465(12) 0.20949(14) 0.0334(10) Uani 0.800(4) 1 d DG U P A 1
C29 C 0.54941(18) 0.65638(14) 0.27856(14) 0.0304(10) Uani 0.800(4) 1 d DG U P A
1
H29 H 0.604 0.6874 0.3002 0.036 Uiso 0.800(4) 1 calc R U P A 1
C30 C 0.5250(2) 0.60273(16) 0.31598(11) 0.0263(9) Uani 0.800(4) 1 d DG U P A 1
H30 H 0.5629 0.5971 0.3632 0.032 Uiso 0.800(4) 1 calc R U P A 1
C31 C 0.6142(5) 0.7611(4) 0.2011(4) 0.095(3) Uani 0.800(4) 1 d D U P A 1
H31A H 0.6046 0.8048 0.1743 0.114 Uiso 0.800(4) 1 calc R U P A 1
H31B H 0.6177 0.7744 0.2485 0.114 Uiso 0.800(4) 1 calc R U P A 1
C32 C 0.7047(5) 0.7374(3) 0.2047(3) 0.0858(19) Uani 0.800(4) 1 d D U P A 1
H32A H 0.756 0.7733 0.2255 0.129 Uiso 0.800(4) 1 calc R U P A 1
H32B H 0.7191 0.6953 0.2331 0.129 Uiso 0.800(4) 1 calc R U P A 1
H32C H 0.7059 0.7259 0.1583 0.129 Uiso 0.800(4) 1 calc R U P A 1
C33 C 0.4605(4) 0.7287(2) 0.0983(3) 0.0687(16) Uani 0.800(4) 1 d D U P A 1
H33A H 0.3875 0.723 0.0918 0.082 Uiso 0.800(4) 1 calc R U P A 1
H33B H 0.4721 0.7769 0.0852 0.082 Uiso 0.800(4) 1 calc R U P A 1
C34 C 0.4894(5) 0.6790(3) 0.0537(3) 0.102(3) Uani 0.800(4) 1 d D U P A 1
H34A H 0.4494 0.6875 0.0056 0.154 Uiso 0.800(4) 1 calc R U P A 1
H34B H 0.5613 0.6851 0.0594 0.154 Uiso 0.800(4) 1 calc R U P A 1
H34C H 0.4768 0.6312 0.066 0.154 Uiso 0.800(4) 1 calc R U P A 1
O3 O 0.3082(2) 0.52646(18) 0.1796(2) 0.0284(9) Uani 0.800(4) 1 d D U P A 1
H3 H 0.3026 0.492 0.2033 0.043 Uiso 0.800(4) 1 calc R U P A 1
N9 N 0.5187(3) 0.7180(2) 0.17147(19) 0.0549(14) Uani 0.800(4) 1 d D U P A 1
C25B C 0.4667(11) 0.5459(7) 0.2830(7) 0.0174(8) Uani 0.200(4) 1 d DG . P A 2
C26B C 0.4168(8) 0.5502(5) 0.2127(7) 0.0175(8) Uani 0.200(4) 1 d DG . P A 2
C27B C 0.4461(9) 0.6004(6) 0.1740(5) 0.0274(9) Uani 0.200(4) 1 d DG . P A 2
H27B H 0.412 0.6034 0.1259 0.033 Uiso 0.200(4) 1 calc R U P A 2
C28B C 0.5253(9) 0.6463(6) 0.2056(6) 0.0334(10) Uani 0.200(4) 1 d DG . P A 2
C29B C 0.5752(9) 0.6420(7) 0.2760(7) 0.0304(10) Uani 0.200(4) 1 d DG . P A 2
H29B H 0.6293 0.6733 0.2976 0.036 Uiso 0.200(4) 1 calc R U P A 2
C30B C 0.5459(11) 0.5918(8) 0.3147(5) 0.0263(9) Uani 0.200(4) 1 d DG . P A 2
H30B H 0.58 0.5888 0.3628 0.032 Uiso 0.200(4) 1 calc R U P A 2
C31B C 0.578(2) 0.7714(11) 0.1997(16) 0.0858(19) Uani 0.200(4) 1 d D . P A 2
H31C H 0.5474 0.8031 0.1607 0.103 Uiso 0.200(4) 1 calc R U P A 2
H31D H 0.5356 0.775 0.2302 0.103 Uiso 0.200(4) 1 calc R U P A 2
C32B C 0.6637(17) 0.7992(11) 0.2337(10) 0.0858(19) Uani 0.200(4) 1 d D . P A 2
H32D H 0.6535 0.8471 0.2473 0.129 Uiso 0.200(4) 1 calc R U P A 2
H32E H 0.6955 0.7717 0.275 0.129 Uiso 0.200(4) 1 calc R U P A 2
H32F H 0.7074 0.8001 0.2048 0.129 Uiso 0.200(4) 1 calc R U P A 2
C33B C 0.5203(16) 0.6930(10) 0.0930(9) 0.0687(16) Uani 0.200(4) 1 d D . P A 2
H33C H 0.5754 0.709 0.076 0.082 Uiso 0.200(4) 1 calc R U P A 2
H33D H 0.5066 0.6433 0.079 0.082 Uiso 0.200(4) 1 calc R U P A 2
C34B C 0.4315(16) 0.7317(14) 0.0568(13) 0.102(3) Uani 0.200(4) 1 d D . P A 2
H34D H 0.4158 0.7244 0.0071 0.154 Uiso 0.200(4) 1 calc R U P A 2
H34E H 0.3744 0.7155 0.0708 0.154 Uiso 0.200(4) 1 calc R U P A 2
H34F H 0.4437 0.7816 0.0678 0.154 Uiso 0.200(4) 1 calc R U P A 2
O3B O 0.3341(11) 0.5128(9) 0.1792(11) 0.0284(9) Uani 0.200(4) 1 d D . P A 2
H3B H 0.3178 0.4876 0.2074 0.043 Uiso 0.200(4) 1 d R U P A 2
N9B N 0.5593(13) 0.6954(8) 0.1684(7) 0.0549(14) Uani 0.200(4) 1 d D . P A 2
C35 C 0.46721(18) 0.37211(12) 0.43481(12) 0.0197(5) Uani 1 1 d . U . . .
C36 C 0.50832(18) 0.31346(12) 0.41311(13) 0.0221(6) Uani 1 1 d . . . . .
H36 H 0.4732 0.2921 0.37 0.027 Uiso 1 1 calc R U . . .
C37 C 0.59921(19) 0.28602(13) 0.45325(14) 0.0266(6) Uani 1 1 d . . . . .
H37 H 0.6257 0.2461 0.4375 0.032 Uiso 1 1 calc R U . . .
C38 C 0.65194(19) 0.31636(13) 0.51622(14) 0.0282(6) Uani 1 1 d . . . . .
H38 H 0.7146 0.2976 0.5434 0.034 Uiso 1 1 calc R U . . .
C39 C 0.61292(19) 0.37382(12) 0.53911(13) 0.0245(6) Uani 1 1 d . . . . .
H39 H 0.6484 0.3948 0.5823 0.029 Uiso 1 1 calc R U . . .
C40 C 0.52189(18) 0.40075(12) 0.49890(12) 0.0209(5) Uani 1 1 d . . . . .
H40 H 0.4955 0.4402 0.5155 0.025 Uiso 1 1 calc R U . . .
C41 C 0.30871(19) 0.19409(12) 0.31187(13) 0.0224(6) Uani 1 1 d . . . . .
C42 C 0.3616(2) 0.15632(14) 0.36920(14) 0.0308(6) Uani 1 1 d . . . . .
H42 H 0.3372 0.1546 0.4074 0.037 Uiso 1 1 calc R U . . .
C43 C 0.4486(2) 0.12117(15) 0.37252(17) 0.0409(7) Uani 1 1 d . . . . .
H43 H 0.4845 0.0969 0.4132 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4834(2) 0.12116(15) 0.31730(17) 0.0410(8) Uani 1 1 d . . . . .
H44 H 0.543 0.0965 0.3192 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4316(2) 0.15701(15) 0.25926(17) 0.0436(8) Uani 1 1 d . . . . .
H45 H 0.4552 0.1569 0.2207 0.052 Uiso 1 1 calc R U . . .
C46 C 0.3452(2) 0.19333(13) 0.25637(15) 0.0315(6) Uani 1 1 d . . . . .
H46 H 0.3104 0.2181 0.2158 0.038 Uiso 1 1 calc R U . . .
C47 C 0.71177(18) 0.14085(12) 0.22543(12) 0.0194(5) Uani 1 1 d . . . . .
C48 C 0.54186(18) 0.00487(12) 0.16487(13) 0.0204(5) Uani 1 1 d . . . . .
H48 H 0.5037 -0.0054 0.1183 0.024 Uiso 1 1 calc R U . . .
C49 C 0.52173(18) -0.04209(12) 0.21331(13) 0.0230(6) Uani 1 1 d . . . . .
C50 C 0.57371(18) -0.04885(12) 0.28471(13) 0.0234(6) Uani 1 1 d . . . . .
C51 C 0.5391(2) -0.09524(13) 0.32399(14) 0.0310(6) Uani 1 1 d . . . . .
H51 H 0.5728 -0.0969 0.3722 0.037 Uiso 1 1 calc R U . . .
C52 C 0.4558(2) -0.13982(14) 0.29470(15) 0.0366(7) Uani 1 1 d . . . . .
C53 C 0.4066(2) -0.13555(15) 0.22277(15) 0.0410(8) Uani 1 1 d . . . . .
H53 H 0.351 -0.1657 0.2008 0.049 Uiso 1 1 calc R U . . .
C54 C 0.4392(2) -0.08792(14) 0.18510(14) 0.0340(7) Uani 1 1 d . . . . .
H54 H 0.4043 -0.0856 0.1371 0.041 Uiso 1 1 calc R U . . .
C55 C 0.3498(3) -0.24202(17) 0.30401(18) 0.0539(9) Uani 1 1 d . . . . .
H55A H 0.3657 -0.283 0.3348 0.065 Uiso 1 1 calc R U . . .
H55B H 0.3572 -0.2562 0.2594 0.065 Uiso 1 1 calc R U . . .
C56 C 0.2430(3) -0.2213(2) 0.2927(2) 0.0750(12) Uani 1 1 d . . . . .
H56A H 0.1978 -0.2607 0.2724 0.113 Uiso 1 1 calc R U . . .
H56B H 0.2348 -0.2082 0.3369 0.113 Uiso 1 1 calc R U . . .
H56C H 0.2263 -0.1814 0.2615 0.113 Uiso 1 1 calc R U . . .
C57 C 0.4671(2) -0.18444(16) 0.40943(16) 0.0429(8) Uani 1 1 d . . . . .
H57A H 0.415 -0.1991 0.43 0.052 Uiso 1 1 calc R U . . .
H57B H 0.4883 -0.136 0.4253 0.052 Uiso 1 1 calc R U . . .
C58 C 0.5555(2) -0.23110(16) 0.43466(17) 0.0442(8) Uani 1 1 d . . . . .
H58A H 0.582 -0.2285 0.485 0.066 Uiso 1 1 calc R U . . .
H58B H 0.5348 -0.2793 0.4201 0.066 Uiso 1 1 calc R U . . .
H58C H 0.6081 -0.2163 0.4155 0.066 Uiso 1 1 calc R U . . .
C59 C 0.75163(18) 0.20626(12) 0.07655(12) 0.0221(5) Uani 1 1 d . . . . .
H59 H 0.7729 0.2493 0.0626 0.027 Uiso 1 1 calc R U . . .
C60 C 0.74531(18) 0.14926(12) 0.02975(12) 0.0204(5) Uani 1 1 d . . . . .
C61 C 0.71558(17) 0.07815(12) 0.03272(12) 0.0194(5) Uani 1 1 d . . . . .
C62 C 0.73781(18) 0.02791(13) -0.00884(13) 0.0227(6) Uani 1 1 d . . . . .
H62 H 0.7176 -0.0191 -0.0054 0.027 Uiso 1 1 calc R U . . .
C63 C 0.78895(19) 0.04328(13) -0.05592(14) 0.0267(6) Uani 1 1 d . . . . .
C64 C 0.81126(19) 0.11453(13) -0.06301(13) 0.0276(6) Uani 1 1 d . . . . .
H64 H 0.8413 0.1278 -0.0966 0.033 Uiso 1 1 calc R U . . .
C65 C 0.78988(18) 0.16431(13) -0.02195(13) 0.0239(6) Uani 1 1 d . . . . .
H65 H 0.8056 0.2117 -0.0282 0.029 Uiso 1 1 calc R U . . .
C66 C 0.8796(2) 0.00574(17) -0.13506(17) 0.0456(8) Uani 1 1 d . . . . .
H66A H 0.9274 -0.0333 -0.1298 0.055 Uiso 1 1 calc R U . . .
H66B H 0.9195 0.049 -0.1182 0.055 Uiso 1 1 calc R U . . .
C67 C 0.8210(3) 0.01354(19) -0.20902(19) 0.0591(10) Uani 1 1 d . . . . .
H67A H 0.8674 0.0225 -0.2352 0.089 Uiso 1 1 calc R U . . .
H67B H 0.7824 -0.0295 -0.2262 0.089 Uiso 1 1 calc R U . . .
H67C H 0.7745 0.0528 -0.2146 0.089 Uiso 1 1 calc R U . . .
C68 C 0.7912(2) -0.08192(15) -0.08691(17) 0.0433(8) Uani 1 1 d . . . . .
H68A H 0.7861 -0.1065 -0.1306 0.052 Uiso 1 1 calc R U . . .
H68B H 0.7247 -0.0858 -0.0797 0.052 Uiso 1 1 calc R U . . .
C69 C 0.8694(3) -0.11752(18) -0.0284(2) 0.0636(11) Uani 1 1 d . . . . .
H69A H 0.8501 -0.1667 -0.0266 0.095 Uiso 1 1 calc R U . . .
H69B H 0.9352 -0.1149 -0.0358 0.095 Uiso 1 1 calc R U . . .
H69C H 0.8738 -0.0942 0.0151 0.095 Uiso 1 1 calc R U . . .
C70 C 0.89089(18) 0.26547(12) 0.30326(13) 0.0216(5) Uani 1 1 d . . . . .
H70 H 0.9185 0.2458 0.3477 0.026 Uiso 1 1 calc R U . . .
C71 C 0.93452(18) 0.32742(12) 0.28671(12) 0.0207(5) Uani 1 1 d . . . . .
C72 C 0.90521(18) 0.35149(12) 0.21876(13) 0.0227(6) Uani 1 1 d . . . . .
C73 C 0.94809(19) 0.40964(13) 0.20061(14) 0.0268(6) Uani 1 1 d . . . . .
H73 H 0.9264 0.4243 0.154 0.032 Uiso 1 1 calc R U . . .
C74 C 1.0244(2) 0.44815(13) 0.25043(14) 0.0284(6) Uani 1 1 d . . . . .
C75 C 1.05539(19) 0.42353(13) 0.31932(13) 0.0255(6) Uani 1 1 d . . . . .
H75 H 1.1067 0.448 0.354 0.031 Uiso 1 1 calc R U . . .
C76 C 1.01198(18) 0.36488(12) 0.33603(13) 0.0232(6) Uani 1 1 d . . . . .
H76 H 1.0347 0.349 0.3822 0.028 Uiso 1 1 calc R U . . .
C77 C 1.0196(3) 0.53883(18) 0.16270(17) 0.0659(11) Uani 1 1 d . U . . .
H77A H 0.9453 0.5324 0.1483 0.079 Uiso 1 1 calc R U . . .
H77B H 1.0342 0.5897 0.166 0.079 Uiso 1 1 calc R U . . .
C78 C 1.0564(3) 0.5088(2) 0.1112(2) 0.0764(12) Uani 1 1 d . U . . .
H78A H 1.0239 0.5314 0.067 0.115 Uiso 1 1 calc R U . . .
H78B H 1.1296 0.5159 0.1246 0.115 Uiso 1 1 calc R U . . .
H78C H 1.0407 0.4586 0.1069 0.115 Uiso 1 1 calc R U . . .
C79 C 1.1444(2) 0.54785(14) 0.28279(15) 0.0350(7) Uani 1 1 d . . . . .
H79A H 1.1837 0.5741 0.2584 0.042 Uiso 1 1 calc R U . . .
H79B H 1.1911 0.5156 0.3151 0.042 Uiso 1 1 calc R U . . .
C80 C 1.1034(2) 0.59862(15) 0.32338(17) 0.0440(8) Uani 1 1 d . . . . .
H80A H 1.1595 0.6245 0.3561 0.066 Uiso 1 1 calc R U . . .
H80B H 1.0583 0.6315 0.2919 0.066 Uiso 1 1 calc R U . . .
H80C H 1.0657 0.5729 0.3486 0.066 Uiso 1 1 calc R U . . .
C81 C 0.51528(18) 0.13223(12) 0.05908(12) 0.0207(5) Uani 1 1 d . U . . .
C82 C 0.46711(19) 0.10142(12) -0.00503(13) 0.0232(6) Uani 1 1 d . . . . .
H82 H 0.4977 0.0627 -0.0196 0.028 Uiso 1 1 calc R U . . .
C83 C 0.3755(2) 0.12586(13) -0.04823(14) 0.0270(6) Uani 1 1 d . . . . .
H83 H 0.344 0.1038 -0.0916 0.032 Uiso 1 1 calc R U . . .
C84 C 0.3304(2) 0.18206(13) -0.02816(14) 0.0296(6) Uani 1 1 d . . . . .
H84 H 0.2676 0.1988 -0.0575 0.036 Uiso 1 1 calc R U . . .
C85 C 0.3768(2) 0.21427(14) 0.03501(14) 0.0308(6) Uani 1 1 d . . . . .
H85 H 0.3459 0.2532 0.0489 0.037 Uiso 1 1 calc R U . . .
C86 C 0.4677(2) 0.18992(12) 0.07770(14) 0.0256(6) Uani 1 1 d . . . . .
H86 H 0.499 0.2127 0.1207 0.031 Uiso 1 1 calc R U . . .
C87 C 0.6633(2) 0.31418(13) 0.18699(13) 0.0267(6) Uani 1 1 d . . . . .
C88 C 0.6070(2) 0.30293(14) 0.23109(15) 0.0364(7) Uani 1 1 d . . . . .
H88 H 0.6297 0.2695 0.2667 0.044 Uiso 1 1 calc R U . . .
C89 C 0.5187(2) 0.33903(16) 0.22468(16) 0.0427(8) Uani 1 1 d . . . . .
H89 H 0.4815 0.3299 0.2552 0.051 Uiso 1 1 calc R U . . .
C90 C 0.4855(3) 0.38775(18) 0.17428(18) 0.0521(9) Uani 1 1 d . . . . .
H90 H 0.4258 0.4132 0.1703 0.062 Uiso 1 1 calc R U . . .
C91 C 0.5379(3) 0.3999(2) 0.1298(2) 0.0686(12) Uani 1 1 d . . . . .
H91 H 0.5137 0.4327 0.0938 0.082 Uiso 1 1 calc R U . . .
C92 C 0.6271(2) 0.36418(17) 0.13712(17) 0.0482(8) Uani 1 1 d . . . . .
H92 H 0.6643 0.3746 0.1068 0.058 Uiso 1 1 calc R U . . .
N1 N 0.28834(14) 0.35363(10) 0.34292(10) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.24386(14) 0.29927(9) 0.36596(10) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.19705(16) 0.33321(10) 0.22220(10) 0.0249(5) Uani 1 1 d . . . . .
N4 N 0.15886(15) 0.27294(10) 0.24311(10) 0.0216(5) Uani 1 1 d . . . . .
N5 N 0.31176(15) 0.42416(10) 0.26184(10) 0.0222(5) Uani 1 1 d . . . . .
N6 N 0.37464(14) 0.44855(10) 0.32534(10) 0.0190(4) Uani 1 1 d . . . . .
N7 N 0.2322(2) 0.50756(12) 0.62434(13) 0.0421(7) Uani 1 1 d . . . . .
N8 N -0.09716(17) 0.00576(11) 0.27542(13) 0.0364(6) Uani 1 1 d . U . . .
N10 N 0.66090(15) 0.08401(10) 0.23597(10) 0.0206(5) Uani 1 1 d . . . . .
N11 N 0.60211(15) 0.05873(10) 0.17210(10) 0.0190(4) Uani 1 1 d . . . . .
N12 N 0.68930(15) 0.15437(10) 0.15641(10) 0.0200(5) Uani 1 1 d . . . . .
N13 N 0.73333(15) 0.20962(10) 0.13498(10) 0.0203(5) Uani 1 1 d . . . . .
N14 N 0.77422(15) 0.17509(10) 0.27795(10) 0.0234(5) Uani 1 1 d . . . . .
N15 N 0.81344(15) 0.23539(10) 0.25817(10) 0.0212(5) Uani 1 1 d . . . . .
N16 N 0.42266(19) -0.18505(13) 0.33471(13) 0.0448(7) Uani 1 1 d . . . . .
N17 N 0.81463(18) -0.00774(12) -0.09314(13) 0.0364(6) Uani 1 1 d . . . . .
N18 N 1.06583(18) 0.50692(12) 0.23262(13) 0.0392(6) Uani 1 1 d . U . . .
O1 O 0.31826(12) 0.45232(8) 0.42573(8) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.13896(12) 0.19576(8) 0.33465(8) 0.0227(4) Uani 1 1 d . . . . .
O4 O 0.66057(13) -0.01426(9) 0.31883(9) 0.0281(4) Uani 1 1 d . . . . .
H4 H 0.666 0.0216 0.2968 0.042 Uiso 1 1 calc R U . . .
O5 O 0.66949(12) 0.05382(8) 0.07646(8) 0.0206(4) Uani 1 1 d . . . . .
O6 O 0.83564(13) 0.31467(8) 0.16887(8) 0.0247(4) Uani 1 1 d . . . . .
B1 B 0.3645(2) 0.40558(14) 0.38794(14) 0.0195(6) Uani 1 1 d . . . . .
B2 B 0.2112(2) 0.23632(14) 0.31346(14) 0.0211(6) Uani 1 1 d . . . . .
B3 B 0.6171(2) 0.10103(14) 0.11022(14) 0.0201(6) Uani 1 1 d . . . . .
B4 B 0.7620(2) 0.27273(14) 0.18795(15) 0.0244(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N3 1.321(3) . ?
C1 N5 1.348(3) . ?
C1 N1 1.372(3) . ?
C2 N2 1.300(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.95 . ?
C3 C8 1.417(3) . ?
C3 C4 1.427(3) . ?
C4 O1 1.349(3) . ?
C4 C5 1.372(3) . ?
C5 C6 1.408(3) . ?
C5 H5 0.95 . ?
C6 N7 1.355(3) . ?
C6 C7 1.419(3) . ?
C7 C8 1.353(3) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 N7 1.481(4) . ?
C9 C10 1.492(5) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N7 1.470(3) . ?
C11 C12 1.507(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N4 1.307(3) . ?
C13 C14 1.424(3) . ?
C13 H13 0.95 . ?
C14 C19 1.399(3) . ?
C14 C15 1.403(4) . ?
C15 O2 1.361(3) . ?
C15 C16 1.370(3) . ?
C16 C17 1.412(3) . ?
C16 H16 0.95 . ?
C17 N8 1.364(3) . ?
C17 C18 1.407(4) . ?
C18 C19 1.366(4) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 N8 1.464(3) . ?
C20 C21 1.526(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.454(5) . ?
C22 N8 1.487(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N6 1.298(3) . ?
C24 C25 1.478(3) . ?
C24 C25B 1.487(9) . ?
C24 H24 0.95 . ?
C25 C26 1.39 . ?
C25 C30 1.39 . ?
C26 O3 1.357(3) . ?
C26 C27 1.39 . ?
C27 C28 1.39 . ?
C27 H27 0.95 . ?
C28 C29 1.39 . ?
C28 N9 1.396(3) . ?
C29 C30 1.39 . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C32 1.327(9) . ?
C31 N9 1.512(5) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.461(7) . ?
C33 N9 1.476(6) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
O3 H3 0.84 . ?
C25B C26B 1.39 . ?
C25B C30B 1.39 . ?
C26B O3B 1.338(13) . ?
C26B C27B 1.39 . ?
C27B C28B 1.39 . ?
C27B H27B 0.95 . ?
C28B N9B 1.388(12) . ?
C28B C29B 1.39 . ?
C29B C30B 1.39 . ?
C29B H29B 0.95 . ?
C30B H30B 0.95 . ?
C31B C32B 1.289(19) . ?
C31B N9B 1.571(17) . ?
C31B H31C 0.99 . ?
C31B H31D 0.99 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
C33B C34B 1.440(17) . ?
C33B N9B 1.465(15) . ?
C33B H33C 0.99 . ?
C33B H33D 0.99 . ?
C34B H34D 0.98 . ?
C34B H34E 0.98 . ?
C34B H34F 0.98 . ?
O3B H3B 0.84 . ?
C35 C40 1.397(3) . ?
C35 C36 1.398(3) . ?
C35 B1 1.591(4) . ?
C36 C37 1.383(4) . ?
C36 H36 0.95 . ?
C37 C38 1.386(4) . ?
C37 H37 0.95 . ?
C38 C39 1.375(4) . ?
C38 H38 0.95 . ?
C39 C40 1.381(4) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C42 1.383(4) . ?
C41 C46 1.389(3) . ?
C41 B2 1.599(4) . ?
C42 C43 1.377(4) . ?
C42 H42 0.95 . ?
C43 C44 1.368(4) . ?
C43 H43 0.95 . ?
C44 C45 1.370(4) . ?
C44 H44 0.95 . ?
C45 C46 1.383(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 N14 1.315(3) . ?
C47 N10 1.351(3) . ?
C47 N12 1.375(3) . ?
C48 N11 1.303(3) . ?
C48 C49 1.435(3) . ?
C48 H48 0.95 . ?
C49 C54 1.408(3) . ?
C49 C50 1.418(3) . ?
C50 O4 1.356(3) . ?
C50 C51 1.387(3) . ?
C51 C52 1.404(4) . ?
C51 H51 0.95 . ?
C52 N16 1.373(3) . ?
C52 C53 1.417(4) . ?
C53 C54 1.366(4) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
C55 N16 1.478(4) . ?
C55 C56 1.493(5) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 N16 1.457(4) . ?
C57 C58 1.486(4) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 N13 1.304(3) . ?
C59 C60 1.431(3) . ?
C59 H59 0.95 . ?
C60 C65 1.421(3) . ?
C60 C61 1.427(3) . ?
C61 O5 1.345(3) . ?
C61 C62 1.382(3) . ?
C62 C63 1.405(3) . ?
C62 H62 0.95 . ?
C63 N17 1.355(3) . ?
C63 C64 1.415(3) . ?
C64 C65 1.364(3) . ?
C64 H64 0.95 . ?
C65 H65 0.95 . ?
C66 N17 1.459(3) . ?
C66 C67 1.484(5) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 N17 1.469(3) . ?
C68 C69 1.510(5) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 N15 1.303(3) . ?
C70 C71 1.421(3) . ?
C70 H70 0.95 . ?
C71 C72 1.402(3) . ?
C71 C76 1.408(3) . ?
C72 O6 1.353(3) . ?
C72 C73 1.369(3) . ?
C73 C74 1.415(4) . ?
C73 H73 0.95 . ?
C74 N18 1.366(3) . ?
C74 C75 1.423(4) . ?
C75 C76 1.368(3) . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?
C77 C78 1.432(5) . ?
C77 N18 1.507(4) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 N18 1.458(3) . ?
C79 C80 1.506(4) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 C82 1.394(3) . ?
C81 C86 1.405(3) . ?
C81 B3 1.595(4) . ?
C82 C83 1.390(4) . ?
C82 H82 0.95 . ?
C83 C84 1.376(4) . ?
C83 H83 0.95 . ?
C84 C85 1.386(4) . ?
C84 H84 0.95 . ?
C85 C86 1.379(4) . ?
C85 H85 0.95 . ?
C86 H86 0.95 . ?
C87 C92 1.380(4) . ?
C87 C88 1.393(4) . ?
C87 B4 1.591(4) . ?
C88 C89 1.389(4) . ?
C88 H88 0.95 . ?
C89 C90 1.365(4) . ?
C89 H89 0.95 . ?
C90 C91 1.361(4) . ?
C90 H90 0.95 . ?
C91 C92 1.393(4) . ?
C91 H91 0.95 . ?
C92 H92 0.95 . ?
N1 N2 1.370(2) . ?
N1 B1 1.521(3) . ?
N2 B2 1.573(3) . ?
N3 N4 1.394(3) . ?
N4 B2 1.566(3) . ?
N5 N6 1.392(3) . ?
N6 B1 1.573(3) . ?
N10 N11 1.385(3) . ?
N11 B3 1.578(3) . ?
N12 N13 1.363(2) . ?
N12 B3 1.521(3) . ?
N13 B4 1.579(3) . ?
N14 N15 1.391(3) . ?
N15 B4 1.568(4) . ?
O1 B1 1.463(3) . ?
O2 B2 1.444(3) . ?
O4 H4 0.84 . ?
O5 B3 1.469(3) . ?
O6 B4 1.452(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
N3 C1 N5 120.3(2) . . ?
N3 C1 N1 128.0(2) . . ?
N5 C1 N1 111.6(2) . . ?
N2 C2 C3 132.7(2) . . ?
N2 C2 H2 113.6 . . ?
C3 C2 H2 113.6 . . ?
C8 C3 C2 114.3(2) . . ?
C8 C3 C4 115.3(2) . . ?
C2 C3 C4 130.0(2) . . ?
O1 C4 C5 115.6(2) . . ?
O1 C4 C3 123.9(2) . . ?
C5 C4 C3 120.5(2) . . ?
C4 C5 C6 123.3(2) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
N7 C6 C5 122.0(2) . . ?
N7 C6 C7 121.8(2) . . ?
C5 C6 C7 116.2(2) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 124.0(2) . . ?
C7 C8 H8 118 . . ?
C3 C8 H8 118 . . ?
N7 C9 C10 113.3(3) . . ?
N7 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N7 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 C12 112.8(3) . . ?
N7 C11 H11A 109 . . ?
C12 C11 H11A 109 . . ?
N7 C11 H11B 109 . . ?
C12 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 120.5(2) . . ?
N4 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C19 C14 C15 117.3(2) . . ?
C19 C14 C13 122.2(2) . . ?
C15 C14 C13 120.4(2) . . ?
O2 C15 C16 118.8(2) . . ?
O2 C15 C14 119.5(2) . . ?
C16 C15 C14 121.6(2) . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
N8 C17 C18 121.4(2) . . ?
N8 C17 C16 121.3(3) . . ?
C18 C17 C16 117.3(2) . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 121.7(3) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
N8 C20 C21 113.4(2) . . ?
N8 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N8 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N8 112.3(3) . . ?
C23 C22 H22A 109.1 . . ?
N8 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
N8 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 134.0(2) . . ?
N6 C24 C25B 134.0(6) . . ?
N6 C24 H24 113.1 . . ?
C25 C24 H24 112.8 . . ?
C25B C24 H24 111.1 . . ?
C26 C25 C30 120 . . ?
C26 C25 C24 128.3(2) . . ?
C30 C25 C24 111.7(2) . . ?
O3 C26 C25 125.4(2) . . ?
O3 C26 C27 114.6(2) . . ?
C25 C26 C27 120 . . ?
C28 C27 C26 120 . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C27 C28 C29 120 . . ?
C27 C28 N9 119.7(2) . . ?
C29 C28 N9 120.3(2) . . ?
C30 C29 C28 120 . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C25 120 . . ?
C29 C30 H30 120 . . ?
C25 C30 H30 120 . . ?
C32 C31 N9 122.6(7) . . ?
C32 C31 H31A 106.7 . . ?
N9 C31 H31A 106.7 . . ?
C32 C31 H31B 106.7 . . ?
N9 C31 H31B 106.7 . . ?
H31A C31 H31B 106.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N9 111.5(5) . . ?
C34 C33 H33A 109.3 . . ?
N9 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N9 C33 H33B 109.3 . . ?
H33A C33 H33B 108 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 O3 H3 109.5 . . ?
C28 N9 C33 121.5(3) . . ?
C28 N9 C31 120.9(4) . . ?
C33 N9 C31 117.1(4) . . ?
C26B C25B C30B 120 . . ?
C26B C25B C24 125.4(9) . . ?
C30B C25B C24 113.9(9) . . ?
O3B C26B C27B 115.7(11) . . ?
O3B C26B C25B 124.0(11) . . ?
C27B C26B C25B 120 . . ?
C28B C27B C26B 120 . . ?
C28B C27B H27B 120 . . ?
C26B C27B H27B 120 . . ?
N9B C28B C27B 121.7(9) . . ?
N9B C28B C29B 118.2(9) . . ?
C27B C28B C29B 120 . . ?
C30B C29B C28B 120 . . ?
C30B C29B H29B 120 . . ?
C28B C29B H29B 120 . . ?
C29B C30B C25B 120 . . ?
C29B C30B H30B 120 . . ?
C25B C30B H30B 120 . . ?
C32B C31B N9B 126(2) . . ?
C32B C31B H31C 105.7 . . ?
N9B C31B H31C 105.7 . . ?
C32B C31B H31D 105.7 . . ?
N9B C31B H31D 105.7 . . ?
H31C C31B H31D 106.1 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B N9B 120(2) . . ?
C34B C33B H33C 107.3 . . ?
N9B C33B H33C 107.3 . . ?
C34B C33B H33D 107.3 . . ?
N9B C33B H33D 107.3 . . ?
H33C C33B H33D 106.9 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C26B O3B H3B 109.3 . . ?
C28B N9B C33B 119.3(12) . . ?
C28B N9B C31B 116.1(16) . . ?
C33B N9B C31B 114.0(15) . . ?
C40 C35 C36 116.7(2) . . ?
C40 C35 B1 121.7(2) . . ?
C36 C35 B1 121.6(2) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 119.6(2) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C35 122.4(2) . . ?
C39 C40 H40 118.8 . . ?
C35 C40 H40 118.8 . . ?
C42 C41 C46 117.1(2) . . ?
C42 C41 B2 118.8(2) . . ?
C46 C41 B2 124.1(2) . . ?
C43 C42 C41 121.9(3) . . ?
C43 C42 H42 119 . . ?
C41 C42 H42 119 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C43 C44 C45 119.4(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
N14 C47 N10 120.3(2) . . ?
N14 C47 N12 128.3(2) . . ?
N10 C47 N12 111.4(2) . . ?
N11 C48 C49 132.7(2) . . ?
N11 C48 H48 113.6 . . ?
C49 C48 H48 113.6 . . ?
C54 C49 C50 116.2(2) . . ?
C54 C49 C48 114.7(2) . . ?
C50 C49 C48 129.0(2) . . ?
O4 C50 C51 115.4(2) . . ?
O4 C50 C49 124.2(2) . . ?
C51 C50 C49 120.4(2) . . ?
C50 C51 C52 122.1(2) . . ?
C50 C51 H51 119 . . ?
C52 C51 H51 119 . . ?
N16 C52 C51 121.0(3) . . ?
N16 C52 C53 121.4(2) . . ?
C51 C52 C53 117.6(2) . . ?
C54 C53 C52 119.7(2) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C49 123.8(3) . . ?
C53 C54 H54 118.1 . . ?
C49 C54 H54 118.1 . . ?
N16 C55 C56 112.6(3) . . ?
N16 C55 H55A 109.1 . . ?
C56 C55 H55A 109.1 . . ?
N16 C55 H55B 109.1 . . ?
C56 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N16 C57 C58 113.2(3) . . ?
N16 C57 H57A 108.9 . . ?
C58 C57 H57A 108.9 . . ?
N16 C57 H57B 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N13 C59 C60 131.4(2) . . ?
N13 C59 H59 114.3 . . ?
C60 C59 H59 114.3 . . ?
C65 C60 C61 115.5(2) . . ?
C65 C60 C59 113.5(2) . . ?
C61 C60 C59 130.3(2) . . ?
O5 C61 C62 114.9(2) . . ?
O5 C61 C60 124.6(2) . . ?
C62 C61 C60 120.4(2) . . ?
C61 C62 C63 122.9(2) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 H62 118.6 . . ?
N17 C63 C62 121.4(2) . . ?
N17 C63 C64 121.8(2) . . ?
C62 C63 C64 116.8(2) . . ?
C65 C64 C63 120.4(2) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C60 123.6(2) . . ?
C64 C65 H65 118.2 . . ?
C60 C65 H65 118.2 . . ?
N17 C66 C67 112.2(3) . . ?
N17 C66 H66A 109.2 . . ?
C67 C66 H66A 109.2 . . ?
N17 C66 H66B 109.2 . . ?
C67 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N17 C68 C69 112.9(3) . . ?
N17 C68 H68A 109 . . ?
C69 C68 H68A 109 . . ?
N17 C68 H68B 109 . . ?
C69 C68 H68B 109 . . ?
H68A C68 H68B 107.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N15 C70 C71 120.7(2) . . ?
N15 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C72 C71 C76 117.2(2) . . ?
C72 C71 C70 120.5(2) . . ?
C76 C71 C70 122.2(2) . . ?
O6 C72 C73 118.6(2) . . ?
O6 C72 C71 119.3(2) . . ?
C73 C72 C71 122.0(2) . . ?
C72 C73 C74 120.8(2) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
N18 C74 C73 120.8(2) . . ?
N18 C74 C75 121.7(2) . . ?
C73 C74 C75 117.5(2) . . ?
C76 C75 C74 120.6(2) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C71 121.9(2) . . ?
C75 C76 H76 119.1 . . ?
C71 C76 H76 119.1 . . ?
C78 C77 N18 112.9(4) . . ?
C78 C77 H77A 109 . . ?
N18 C77 H77A 109 . . ?
C78 C77 H77B 109 . . ?
N18 C77 H77B 109 . . ?
H77A C77 H77B 107.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N18 C79 C80 113.3(2) . . ?
N18 C79 H79A 108.9 . . ?
C80 C79 H79A 108.9 . . ?
N18 C79 H79B 108.9 . . ?
C80 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 116.9(2) . . ?
C82 C81 B3 121.3(2) . . ?
C86 C81 B3 121.7(2) . . ?
C83 C82 C81 121.7(2) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C84 C83 C82 119.9(2) . . ?
C84 C83 H83 120 . . ?
C82 C83 H83 120 . . ?
C83 C84 C85 119.8(3) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C86 C85 C84 120.1(2) . . ?
C86 C85 H85 120 . . ?
C84 C85 H85 120 . . ?
C85 C86 C81 121.5(2) . . ?
C85 C86 H86 119.2 . . ?
C81 C86 H86 119.2 . . ?
C92 C87 C88 116.1(3) . . ?
C92 C87 B4 118.2(2) . . ?
C88 C87 B4 125.6(2) . . ?
C89 C88 C87 122.1(3) . . ?
C89 C88 H88 119 . . ?
C87 C88 H88 119 . . ?
C90 C89 C88 119.7(3) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C91 C90 C89 120.0(3) . . ?
C91 C90 H90 120 . . ?
C89 C90 H90 120 . . ?
C90 C91 C92 119.9(3) . . ?
C90 C91 H91 120 . . ?
C92 C91 H91 120 . . ?
C87 C92 C91 122.1(3) . . ?
C87 C92 H92 119 . . ?
C91 C92 H92 119 . . ?
N2 N1 C1 120.62(18) . . ?
N2 N1 B1 125.83(19) . . ?
C1 N1 B1 113.48(18) . . ?
C2 N2 N1 120.37(18) . . ?
C2 N2 B2 125.88(19) . . ?
N1 N2 B2 113.75(18) . . ?
C1 N3 N4 112.8(2) . . ?
C13 N4 N3 118.0(2) . . ?
C13 N4 B2 118.16(19) . . ?
N3 N4 B2 123.33(18) . . ?
C1 N5 N6 107.19(18) . . ?
C24 N6 N5 123.0(2) . . ?
C24 N6 B1 123.5(2) . . ?
N5 N6 B1 113.43(17) . . ?
C6 N7 C11 121.5(2) . . ?
C6 N7 C9 123.2(2) . . ?
C11 N7 C9 115.0(2) . . ?
C17 N8 C20 121.5(2) . . ?
C17 N8 C22 120.3(2) . . ?
C20 N8 C22 118.1(2) . . ?
C47 N10 N11 107.62(18) . . ?
C48 N11 N10 122.58(19) . . ?
C48 N11 B3 124.2(2) . . ?
N10 N11 B3 113.21(17) . . ?
N13 N12 C47 120.44(18) . . ?
N13 N12 B3 126.09(19) . . ?
C47 N12 B3 113.42(18) . . ?
C59 N13 N12 120.25(19) . . ?
C59 N13 B4 125.76(19) . . ?
N12 N13 B4 113.94(18) . . ?
C47 N14 N15 112.63(19) . . ?
C70 N15 N14 117.7(2) . . ?
C70 N15 B4 118.89(19) . . ?
N14 N15 B4 123.06(19) . . ?
C52 N16 C57 121.3(2) . . ?
C52 N16 C55 121.7(2) . . ?
C57 N16 C55 116.7(2) . . ?
C63 N17 C66 122.2(2) . . ?
C63 N17 C68 122.5(2) . . ?
C66 N17 C68 114.8(2) . . ?
C74 N18 C79 122.1(2) . . ?
C74 N18 C77 120.4(2) . . ?
C79 N18 C77 116.7(2) . . ?
C4 O1 B1 120.97(18) . . ?
C15 O2 B2 117.62(19) . . ?
C50 O4 H4 109.5 . . ?
C61 O5 B3 121.27(18) . . ?
C72 O6 B4 118.43(19) . . ?
O1 B1 N1 111.85(19) . . ?
O1 B1 N6 106.32(19) . . ?
N1 B1 N6 94.19(18) . . ?
O1 B1 C35 113.5(2) . . ?
N1 B1 C35 114.9(2) . . ?
N6 B1 C35 114.27(19) . . ?
O2 B2 N4 110.9(2) . . ?
O2 B2 N2 106.03(19) . . ?
N4 B2 N2 103.35(19) . . ?
O2 B2 C41 114.6(2) . . ?
N4 B2 C41 111.4(2) . . ?
N2 B2 C41 109.9(2) . . ?
O5 B3 N12 111.6(2) . . ?
O5 B3 N11 105.99(19) . . ?
N12 B3 N11 94.25(18) . . ?
O5 B3 C81 113.7(2) . . ?
N12 B3 C81 115.4(2) . . ?
N11 B3 C81 114.06(19) . . ?
O6 B4 N15 110.3(2) . . ?
O6 B4 N13 106.0(2) . . ?
N15 B4 N13 102.67(19) . . ?
O6 B4 C87 114.0(2) . . ?
N15 B4 C87 112.8(2) . . ?
N13 B4 C87 110.3(2) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

