# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ind32b
_database_code_depnum_ccdc_archive 'CCDC 2114228'
loop_
_audit_author_name
_audit_author_address
'E. Rusanov'
;Institute of Organic Chemistry NAS Ukraine
Ukraine
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 B F2 N4 O5, C16 H36 N, H2 O'
_chemical_formula_sum            'C42 H62 B F2 N5 O6'
_chemical_formula_weight         781.77

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5711(7)
_cell_length_b                   13.4042(8)
_cell_length_c                   14.1491(8)
_cell_angle_alpha                92.556(4)
_cell_angle_beta                 105.136(4)
_cell_angle_gamma                111.373(4)
_cell_volume                     2117.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5617
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.55
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4507
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27044
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7767
_reflns_number_gt                5347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7767
_refine_ls_number_parameters     526
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1873
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.61162(12) 0.97442(12) 0.99554(10) 0.0365(4) Uani 1 1 d . . . . .
F2 F 0.79947(13) 1.04522(11) 1.10224(10) 0.0403(4) Uani 1 1 d . . . . .
N1 N 1.06010(16) 1.08389(15) 0.63080(13) 0.0240(4) Uani 1 1 d . . . . .
N2 N 0.9654(2) 0.7106(2) 1.02978(17) 0.0526(7) Uani 1 1 d . . . . .
N3 N 0.64211(18) 0.61751(16) 1.44791(14) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.76081(18) 0.53747(16) 1.39871(14) 0.0313(5) Uani 1 1 d . . . . .
N5 N 0.30309(18) 0.69125(17) 0.98257(14) 0.0328(5) Uani 1 1 d . . . . .
O1 O 0.76330(15) 0.94799(14) 0.94786(12) 0.0345(4) Uani 1 1 d . . . . .
O2 O 0.68882(14) 0.85782(13) 1.07769(11) 0.0301(4) Uani 1 1 d . . . . .
O3 O 0.56648(17) 0.72143(16) 1.35266(13) 0.0427(5) Uani 1 1 d . . . . .
O4 O 0.71914(17) 0.51506(16) 1.54546(13) 0.0456(5) Uani 1 1 d . . . . .
O5 O 0.80425(16) 0.55884(14) 1.25321(13) 0.0387(5) Uani 1 1 d . . . . .
O6 O 0.3403(3) 0.7035(3) 0.3983(3) 0.0974(10) Uani 1 1 d D . . . .
B1 B 0.7157(3) 0.9579(2) 1.0312(2) 0.0298(6) Uani 1 1 d . . . . .
C1 C 1.0369(2) 1.14404(18) 0.55499(16) 0.0263(5) Uani 1 1 d . . . . .
C2 C 1.0962(2) 1.17637(18) 0.48486(16) 0.0300(6) Uani 1 1 d . . . . .
H2 H 1.163004 1.159586 0.483523 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0532(2) 1.2348(2) 0.41615(18) 0.0378(6) Uani 1 1 d . . . . .
H3 H 1.091102 1.257709 0.366473 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9569(3) 1.2599(2) 0.41906(19) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.930132 1.300503 0.371923 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8982(2) 1.2266(2) 0.49013(18) 0.0377(6) Uani 1 1 d . . . . .
H5 H 0.832075 1.244229 0.492028 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9383(2) 1.16723(19) 0.55782(16) 0.0281(5) Uani 1 1 d . . . . .
C7 C 0.8925(2) 1.1194(2) 0.64130(16) 0.0287(5) Uani 1 1 d . . . . .
C8 C 0.9769(2) 1.06233(19) 0.68177(16) 0.0251(5) Uani 1 1 d . . . . .
C9 C 0.7608(2) 1.0393(2) 0.60134(18) 0.0356(6) Uani 1 1 d . . . . .
H9A H 0.710892 1.078247 0.572077 0.053 Uiso 1 1 calc R U . . .
H9B H 0.734472 1.005883 0.655811 0.053 Uiso 1 1 calc R U . . .
H9C H 0.753359 0.982799 0.550696 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9067(2) 1.2120(2) 0.71874(17) 0.0338(6) Uani 1 1 d . . . . .
H10A H 0.990560 1.263049 0.741692 0.051 Uiso 1 1 calc R U . . .
H10B H 0.882500 1.181653 0.775135 0.051 Uiso 1 1 calc R U . . .
H10C H 0.856144 1.250007 0.688504 0.051 Uiso 1 1 calc R U . . .
C11 C 1.1593(2) 1.04804(19) 0.65175(17) 0.0277(5) Uani 1 1 d . . . . .
H11A H 1.193562 1.055450 0.723618 0.042 Uiso 1 1 calc R U . . .
H11B H 1.220904 1.092679 0.623618 0.042 Uiso 1 1 calc R U . . .
H11C H 1.130096 0.971912 0.622084 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9757(2) 0.99773(19) 0.75439(16) 0.0274(5) Uani 1 1 d . . . . .
H12 H 1.030970 0.963418 0.764081 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9005(2) 0.97707(19) 0.81623(16) 0.0292(5) Uani 1 1 d . . . . .
H13 H 0.846457 1.012563 0.809757 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9016(2) 0.9089(2) 0.88454(16) 0.0292(5) Uani 1 1 d . . . . .
H14 H 0.952012 0.870039 0.887862 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8322(2) 0.89253(19) 0.95082(16) 0.0273(5) Uani 1 1 d . . . . .
C16 C 0.8307(2) 0.81838(19) 1.01876(15) 0.0261(5) Uani 1 1 d . . . . .
C17 C 0.7554(2) 0.79964(18) 1.08114(15) 0.0251(5) Uani 1 1 d . . . . .
C18 C 0.9055(2) 0.7586(2) 1.02457(17) 0.0326(6) Uani 1 1 d . . . . .
C19 C 0.7495(2) 0.72179(19) 1.14553(16) 0.0260(5) Uani 1 1 d . . . . .
H19 H 0.788934 0.674131 1.140759 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6889(2) 0.71213(18) 1.21505(16) 0.0251(5) Uani 1 1 d . . . . .
H20 H 0.640202 0.752921 1.209481 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6885(2) 0.65055(18) 1.29332(16) 0.0239(5) Uani 1 1 d . . . . .
C22 C 0.6280(2) 0.66662(19) 1.36302(17) 0.0284(5) Uani 1 1 d . . . . .
C23 C 0.7081(2) 0.5539(2) 1.46883(18) 0.0316(6) Uani 1 1 d . . . . .
C24 C 0.7540(2) 0.58165(19) 1.30990(17) 0.0275(5) Uani 1 1 d . . . . .
C25 C 0.5935(3) 0.6443(2) 1.52578(19) 0.0437(7) Uani 1 1 d . . . . .
H25A H 0.622696 0.723251 1.542681 0.066 Uiso 1 1 calc R U . . .
H25B H 0.619794 0.613798 1.584894 0.066 Uiso 1 1 calc R U . . .
H25C H 0.505885 0.613574 1.501322 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8364(3) 0.4750(2) 1.4227(2) 0.0478(7) Uani 1 1 d . . . . .
H26A H 0.858131 0.473000 1.494089 0.072 Uiso 1 1 calc R U . . .
H26B H 0.909198 0.509391 1.403239 0.072 Uiso 1 1 calc R U . . .
H26C H 0.792355 0.400846 1.386608 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1757(2) 0.6162(2) 0.92114(19) 0.0418(7) Uani 1 1 d . . . . .
H27A H 0.181195 0.560966 0.875946 0.050 Uiso 1 1 calc R U . . .
H27B H 0.133210 0.577611 0.966830 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1006(2) 0.6699(2) 0.85993(19) 0.0423(7) Uani 1 1 d D . . . .
H28A H 0.130839 0.692504 0.803123 0.051 Uiso 1 1 calc R U . A 1
H28B H 0.109914 0.736072 0.900968 0.051 Uiso 1 1 calc R U . A 1
C29A C -0.0330(3) 0.5963(3) 0.8205(3) 0.0458(13) Uani 0.750(9) 1 d . . P B 1
H29A H -0.064842 0.579538 0.877485 0.055 Uiso 0.750(9) 1 calc R U P B 1
H29B H -0.075913 0.636477 0.780558 0.055 Uiso 0.750(9) 1 calc R U P B 1
C30A C -0.0590(4) 0.4926(4) 0.7587(4) 0.0681(18) Uani 0.750(9) 1 d . . P B 1
H30A H -0.145534 0.450149 0.736324 0.102 Uiso 0.750(9) 1 calc R U P B 1
H30B H -0.029810 0.508131 0.700977 0.102 Uiso 0.750(9) 1 calc R U P B 1
H30C H -0.018723 0.451111 0.798042 0.102 Uiso 0.750(9) 1 calc R U P B 1
C29B C -0.0039(14) 0.5799(11) 0.7836(10) 0.078(6) Uiso 0.250(9) 1 d D . P B 2
H29C H -0.061542 0.609646 0.747443 0.093 Uiso 0.250(9) 1 calc R U P B 2
H29D H 0.026016 0.551339 0.734930 0.093 Uiso 0.250(9) 1 calc R U P B 2
C30B C -0.0657(14) 0.4900(12) 0.8339(12) 0.072(5) Uiso 0.250(9) 1 d D . P B 2
H30D H -0.132417 0.432848 0.784183 0.108 Uiso 0.250(9) 1 calc R U P B 2
H30E H -0.008758 0.460028 0.868891 0.108 Uiso 0.250(9) 1 calc R U P B 2
H30F H -0.096161 0.518232 0.881382 0.108 Uiso 0.250(9) 1 calc R U P B 2
C31 C 0.2963(2) 0.7594(2) 1.06922(18) 0.0332(6) Uani 1 1 d . . . . .
H31A H 0.258688 0.809410 1.041987 0.040 Uiso 1 1 calc R U . . .
H31B H 0.243286 0.710242 1.102888 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4157(2) 0.8260(2) 1.14627(18) 0.0366(6) Uani 1 1 d . . . . .
H32A H 0.469513 0.876671 1.114019 0.044 Uiso 1 1 calc R U . . .
H32B H 0.454052 0.777124 1.175152 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3981(2) 0.8901(2) 1.22837(18) 0.0374(6) Uani 1 1 d . . . . .
H33A H 0.369094 0.945226 1.200594 0.045 Uiso 1 1 calc R U . . .
H33B H 0.336136 0.840387 1.254459 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5134(3) 0.9462(2) 1.3129(2) 0.0482(7) Uani 1 1 d . . . . .
H34A H 0.541210 0.891731 1.341769 0.072 Uiso 1 1 calc R U . . .
H34B H 0.498660 0.986925 1.363849 0.072 Uiso 1 1 calc R U . . .
H34C H 0.574684 0.996141 1.287487 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3736(2) 0.6223(2) 1.01985(19) 0.0373(6) Uani 1 1 d . . . . .
H35A H 0.370010 0.575179 0.962201 0.045 Uiso 1 1 calc R U . . .
H35B H 0.458507 0.670956 1.051027 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3308(3) 0.5514(2) 1.0938(2) 0.0450(7) Uani 1 1 d . . . . .
H36A H 0.243554 0.508638 1.066806 0.054 Uiso 1 1 calc R U . . .
H36B H 0.345259 0.597868 1.156043 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3953(3) 0.4751(2) 1.11587(19) 0.0435(7) Uani 1 1 d . . . . .
H37A H 0.482710 0.517485 1.134968 0.052 Uiso 1 1 calc R U . . .
H37B H 0.373008 0.423143 1.055202 0.052 Uiso 1 1 calc R U . . .
C38 C 0.3646(3) 0.4129(3) 1.1986(2) 0.0600(9) Uani 1 1 d . . . . .
H38A H 0.407797 0.364664 1.210715 0.090 Uiso 1 1 calc R U . . .
H38B H 0.387910 0.464131 1.259168 0.090 Uiso 1 1 calc R U . . .
H38C H 0.278260 0.369834 1.179442 0.090 Uiso 1 1 calc R U . . .
C39 C 0.3660(2) 0.7687(2) 0.92140(18) 0.0354(6) Uani 1 1 d . . . . .
H39A H 0.444431 0.819773 0.965686 0.042 Uiso 1 1 calc R U . . .
H39B H 0.318246 0.811723 0.896242 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3874(3) 0.7176(2) 0.8340(2) 0.0453(7) Uani 1 1 d . . . . .
H40A H 0.450608 0.689534 0.858353 0.054 Uiso 1 1 calc R U . . .
H40B H 0.313100 0.655845 0.796110 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4242(4) 0.7982(3) 0.7679(2) 0.0682(10) Uani 1 1 d . . . . .
H41A H 0.488380 0.864971 0.809770 0.082 Uiso 1 1 calc R U . . .
H41B H 0.355055 0.816864 0.736788 0.082 Uiso 1 1 calc R U . . .
C42 C 0.4677(3) 0.7663(3) 0.6872(2) 0.0617(9) Uani 1 1 d . . . . .
H42A H 0.489069 0.826054 0.649186 0.093 Uiso 1 1 calc R U . . .
H42B H 0.538239 0.750145 0.716463 0.093 Uiso 1 1 calc R U . . .
H42C H 0.404370 0.701841 0.643183 0.093 Uiso 1 1 calc R U . . .
H1O H 0.407(2) 0.711(4) 0.385(3) 0.100 Uiso 1 1 d D U . . .
H2O H 0.321(4) 0.6394(16) 0.416(3) 0.100 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.375(3) . ?
F2 B1 1.390(3) . ?
N1 C8 1.375(3) . ?
N1 C1 1.404(3) . ?
N1 C11 1.460(3) . ?
N2 C18 1.145(3) . ?
N3 C23 1.382(3) . ?
N3 C22 1.397(3) . ?
N3 C25 1.481(3) . ?
N4 C23 1.380(3) . ?
N4 C24 1.409(3) . ?
N4 C26 1.469(3) . ?
N5 C39 1.514(3) . ?
N5 C35 1.522(3) . ?
N5 C27 1.534(3) . ?
N5 C31 1.535(3) . ?
O1 C15 1.326(3) . ?
O1 B1 1.477(3) . ?
O2 C17 1.330(3) . ?
O2 B1 1.487(3) . ?
O3 C22 1.235(3) . ?
O4 C23 1.221(3) . ?
O5 C24 1.232(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.397(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.383(3) . ?
C6 C7 1.514(3) . ?
C7 C8 1.534(3) . ?
C7 C9 1.540(3) . ?
C7 C10 1.545(3) . ?
C8 C12 1.372(3) . ?
C12 C13 1.414(3) . ?
C13 C14 1.360(3) . ?
C14 C15 1.413(3) . ?
C15 C16 1.412(3) . ?
C16 C17 1.421(3) . ?
C16 C18 1.432(3) . ?
C17 C19 1.410(3) . ?
C19 C20 1.377(3) . ?
C20 C21 1.410(3) . ?
C21 C24 1.435(3) . ?
C21 C22 1.446(3) . ?
C27 C28 1.511(4) . ?
C28 C29B 1.528(9) . ?
C28 C29A 1.535(5) . ?
C29A C30A 1.489(6) . ?
C29B C30B 1.498(10) . ?
C31 C32 1.523(4) . ?
C32 C33 1.524(3) . ?
C33 C34 1.523(4) . ?
C35 C36 1.516(4) . ?
C36 C37 1.517(4) . ?
C37 C38 1.518(4) . ?
C39 C40 1.517(3) . ?
C40 C41 1.485(4) . ?
C41 C42 1.497(4) . ?

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
C8 N1 C1 111.33(19) . . ?
C8 N1 C11 124.56(19) . . ?
C1 N1 C11 124.10(19) . . ?
C23 N3 C22 124.64(19) . . ?
C23 N3 C25 117.30(19) . . ?
C22 N3 C25 117.75(19) . . ?
C23 N4 C24 125.1(2) . . ?
C23 N4 C26 116.7(2) . . ?
C24 N4 C26 118.0(2) . . ?
C39 N5 C35 109.05(19) . . ?
C39 N5 C27 111.31(19) . . ?
C35 N5 C27 108.83(19) . . ?
C39 N5 C31 107.67(19) . . ?
C35 N5 C31 111.08(18) . . ?
C27 N5 C31 108.91(18) . . ?
C15 O1 B1 120.51(18) . . ?
C17 O2 B1 120.23(18) . . ?
F1 B1 F2 110.1(2) . . ?
F1 B1 O1 108.50(19) . . ?
F2 B1 O1 109.3(2) . . ?
F1 B1 O2 108.7(2) . . ?
F2 B1 O2 109.0(2) . . ?
O1 B1 O2 111.25(19) . . ?
C2 C1 C6 122.4(2) . . ?
C2 C1 N1 128.6(2) . . ?
C6 C1 N1 109.0(2) . . ?
C1 C2 C3 117.0(2) . . ?
C4 C3 C2 121.3(2) . . ?
C3 C4 C5 121.0(2) . . ?
C6 C5 C4 118.6(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 130.5(2) . . ?
C1 C6 C7 109.7(2) . . ?
C6 C7 C8 101.38(18) . . ?
C6 C7 C9 110.79(19) . . ?
C8 C7 C9 112.2(2) . . ?
C6 C7 C10 109.3(2) . . ?
C8 C7 C10 111.97(18) . . ?
C9 C7 C10 110.84(19) . . ?
C12 C8 N1 122.0(2) . . ?
C12 C8 C7 129.5(2) . . ?
N1 C8 C7 108.45(19) . . ?
C8 C12 C13 126.6(2) . . ?
C14 C13 C12 123.3(2) . . ?
C13 C14 C15 123.8(2) . . ?
O1 C15 C16 118.3(2) . . ?
O1 C15 C14 118.4(2) . . ?
C16 C15 C14 123.3(2) . . ?
C15 C16 C17 122.0(2) . . ?
C15 C16 C18 119.5(2) . . ?
C17 C16 C18 118.5(2) . . ?
O2 C17 C19 119.7(2) . . ?
O2 C17 C16 118.3(2) . . ?
C19 C17 C16 122.0(2) . . ?
N2 C18 C16 179.6(3) . . ?
C20 C19 C17 122.6(2) . . ?
C19 C20 C21 129.5(2) . . ?
C20 C21 C24 122.3(2) . . ?
C20 C21 C22 117.3(2) . . ?
C24 C21 C22 120.1(2) . . ?
O3 C22 N3 118.5(2) . . ?
O3 C22 C21 124.3(2) . . ?
N3 C22 C21 117.2(2) . . ?
O4 C23 N4 122.1(2) . . ?
O4 C23 N3 121.6(2) . . ?
N4 C23 N3 116.3(2) . . ?
O5 C24 N4 118.2(2) . . ?
O5 C24 C21 125.3(2) . . ?
N4 C24 C21 116.47(19) . . ?
C28 C27 N5 116.3(2) . . ?
C27 C28 C29B 106.7(7) . . ?
C27 C28 C29A 113.4(3) . . ?
C30A C29A C28 114.2(4) . . ?
C30B C29B C28 110.3(11) . . ?
C32 C31 N5 115.41(19) . . ?
C31 C32 C33 110.7(2) . . ?
C34 C33 C32 111.9(2) . . ?
C36 C35 N5 115.0(2) . . ?
C35 C36 C37 111.0(2) . . ?
C36 C37 C38 111.8(2) . . ?
N5 C39 C40 116.3(2) . . ?
C41 C40 C39 110.7(2) . . ?
C40 C41 C42 117.5(3) . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.061

