# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_9810_d22_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2032276'
loop_
_audit_author_name
_audit_author_address
'Qi Yanyu'
;Shenzhen University
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H84.15 B0.62 F0.62 N3 O'
_chemical_formula_weight         893.81

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'

_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'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5553(16)
_cell_length_b                   32.283(5)
_cell_length_c                   19.119(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.959(4)
_cell_angle_gamma                90
_cell_volume                     6950.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7468
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      21.683

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_F_000             1951
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.051
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTUER PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50537
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         25.145
_diffrn_reflns_theta_full        25.145
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             12292
_reflns_number_gt                5377
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0700P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12292
_refine_ls_number_parameters     682
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.2304
_refine_ls_R_factor_gt           0.1572
_refine_ls_wR_factor_ref         0.3820
_refine_ls_wR_factor_gt          0.3471
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.006
_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
C1 C 0.2922(6) 0.5146(2) 0.8736(5) 0.124(2) Uani 1 1 d D U . . .
C2 C 0.1655(9) 0.5287(4) 0.8577(9) 0.164(5) Uani 0.616(6) 1 d D U P A 1
H2A H 0.131660 0.525797 0.807319 0.246 Uiso 0.616(6) 1 calc R U P A 1
H2B H 0.162053 0.557225 0.871327 0.246 Uiso 0.616(6) 1 calc R U P A 1
H2C H 0.121422 0.512095 0.884362 0.246 Uiso 0.616(6) 1 calc R U P A 1
C3 C 0.3594(12) 0.5434(3) 0.8296(8) 0.136(4) Uani 0.616(6) 1 d D U P A 1
H3A H 0.347358 0.533300 0.781238 0.205 Uiso 0.616(6) 1 calc R U P A 1
H3B H 0.442720 0.543335 0.851445 0.205 Uiso 0.616(6) 1 calc R U P A 1
H3C H 0.329155 0.571117 0.829079 0.205 Uiso 0.616(6) 1 calc R U P A 1
C4 C 0.3510(12) 0.5231(4) 0.9526(6) 0.136(4) Uani 0.616(6) 1 d D U P A 1
H4A H 0.432853 0.514812 0.961931 0.203 Uiso 0.616(6) 1 calc R U P A 1
H4B H 0.310810 0.507640 0.982932 0.203 Uiso 0.616(6) 1 calc R U P A 1
H4C H 0.346265 0.552141 0.962419 0.203 Uiso 0.616(6) 1 calc R U P A 1
C2A C 0.2143(19) 0.5112(6) 0.9276(11) 0.140(5) Uani 0.384(6) 1 d D U P A 2
H2AA H 0.149236 0.492859 0.909390 0.210 Uiso 0.384(6) 1 calc R U P A 2
H2AB H 0.184083 0.538139 0.935479 0.210 Uiso 0.384(6) 1 calc R U P A 2
H2AC H 0.260316 0.500609 0.972105 0.210 Uiso 0.384(6) 1 calc R U P A 2
C3A C 0.228(2) 0.5382(6) 0.8057(10) 0.148(6) Uani 0.384(6) 1 d D U P A 2
H3AA H 0.280068 0.540302 0.773007 0.222 Uiso 0.384(6) 1 calc R U P A 2
H3AB H 0.207318 0.565405 0.818738 0.222 Uiso 0.384(6) 1 calc R U P A 2
H3AC H 0.157653 0.523403 0.783066 0.222 Uiso 0.384(6) 1 calc R U P A 2
C4A C 0.4027(14) 0.5377(6) 0.9045(15) 0.143(6) Uani 0.384(6) 1 d D U P A 2
H4AA H 0.456940 0.535031 0.873413 0.214 Uiso 0.384(6) 1 calc R U P A 2
H4AB H 0.438363 0.526513 0.950874 0.214 Uiso 0.384(6) 1 calc R U P A 2
H4AC H 0.384278 0.566388 0.909261 0.214 Uiso 0.384(6) 1 calc R U P A 2
C6 C 0.3117(5) 0.47058(19) 0.8541(4) 0.0975(19) Uani 1 1 d D U . . .
C7 C 0.2169(6) 0.4455(2) 0.8183(4) 0.104(2) Uani 1 1 d . U . . .
H7 H 0.141575 0.457235 0.805872 0.125 Uiso 1 1 calc R U . . .
C8 C 0.2290(5) 0.4054(2) 0.8010(4) 0.0979(19) Uani 1 1 d . U . . .
H8 H 0.163176 0.390199 0.777655 0.117 Uiso 1 1 calc R U . . .
C9 C 0.3425(5) 0.38663(18) 0.8187(3) 0.0818(16) Uani 1 1 d . U . . .
C10 C 0.4387(5) 0.41059(17) 0.8528(3) 0.0764(15) Uani 1 1 d . U . . .
C11 C 0.4231(5) 0.45258(18) 0.8699(3) 0.0879(17) Uani 1 1 d . U . . .
H11 H 0.488629 0.468271 0.892050 0.105 Uiso 1 1 calc R U . . .
C12 C 0.5052(4) 0.34652(17) 0.8297(3) 0.0684(13) Uani 1 1 d . U . . .
C13 C 0.5432(4) 0.38445(15) 0.8609(3) 0.0678(13) Uani 1 1 d . U . . .
C14 C 0.3123(5) 0.31075(17) 0.7937(3) 0.0739(14) Uani 1 1 d . U . . .
C15 C 0.2096(5) 0.3076(2) 0.8187(3) 0.0923(18) Uani 1 1 d . U . . .
H15 H 0.178751 0.330366 0.838058 0.111 Uiso 1 1 calc R U . . .
C16 C 0.1542(6) 0.2696(2) 0.8139(4) 0.122(2) Uani 1 1 d . U . . .
H16 H 0.083281 0.267325 0.828924 0.146 Uiso 1 1 calc R U . . .
C17 C 0.1999(6) 0.2347(2) 0.7876(4) 0.111(2) Uani 1 1 d . U . . .
H17 H 0.162353 0.209174 0.786538 0.133 Uiso 1 1 calc R U . . .
C18 C 0.3026(5) 0.23904(18) 0.7632(3) 0.0791(15) Uani 1 1 d . U . . .
C19 C 0.3566(5) 0.27704(18) 0.7644(3) 0.0809(16) Uani 1 1 d . U . . .
H19A H 0.423328 0.279959 0.745207 0.097 Uiso 0.384(6) 1 calc R U P A 2
C20 C 0.5809(5) 0.31429(16) 0.8213(3) 0.0678(13) Uani 1 1 d . U . . .
H20A H 0.554994 0.289941 0.796756 0.081 Uiso 0.384(6) 1 calc R U P A 2
C21 C 0.6990(5) 0.32221(16) 0.8534(3) 0.0733(14) Uani 1 1 d . U . . .
H21 H 0.753868 0.301457 0.851117 0.088 Uiso 1 1 calc R U . . .
C22 C 0.7424(4) 0.35894(17) 0.8891(3) 0.0773(15) Uani 1 1 d . U . . .
C23 C 0.6615(4) 0.39037(16) 0.8913(3) 0.0741(15) Uani 1 1 d . U . . .
H23 H 0.687374 0.415427 0.913414 0.089 Uiso 1 1 calc R U . . .
C24 C 0.3081(5) 0.1645(2) 0.7258(4) 0.0937(19) Uani 1 1 d . U . . .
C25 C 0.3970(6) 0.1354(2) 0.7352(4) 0.109(2) Uani 1 1 d . U . . .
C26 C 0.5081(5) 0.1571(2) 0.7611(5) 0.113(2) Uani 1 1 d . U . . .
C27 C 0.4826(5) 0.19911(18) 0.7614(3) 0.0845(17) Uani 1 1 d . U . . .
C30 C 0.1910(6) 0.1528(2) 0.6992(4) 0.118(2) Uani 1 1 d . U . . .
H30 H 0.130536 0.172372 0.689263 0.141 Uiso 1 1 calc R U . . .
C31 C 0.1673(6) 0.1113(2) 0.6878(5) 0.140(3) Uani 1 1 d . U . . .
H31 H 0.088502 0.103089 0.673275 0.168 Uiso 1 1 calc R U . . .
C32 C 0.2513(7) 0.0824(2) 0.6966(6) 0.143(3) Uani 1 1 d . U . . .
C33 C 0.3692(6) 0.0948(2) 0.7192(5) 0.139(3) Uani 1 1 d . U . . .
H33 H 0.429661 0.075312 0.723327 0.167 Uiso 1 1 calc R U . . .
C34 C 0.6274(7) 0.1429(2) 0.7866(6) 0.159(3) Uani 1 1 d . U . . .
H34 H 0.644552 0.114709 0.787498 0.190 Uiso 1 1 calc R U . . .
C35 C 0.7183(6) 0.1720(2) 0.8103(7) 0.172(3) Uani 1 1 d . U . . .
C36 C 0.6852(6) 0.2138(2) 0.8057(5) 0.131(3) Uani 1 1 d . U . . .
H36 H 0.745518 0.233028 0.820966 0.157 Uiso 1 1 calc R U . . .
C37 C 0.5687(5) 0.22987(18) 0.7802(3) 0.0884(17) Uani 1 1 d . U . . .
H37A H 0.551724 0.258049 0.776383 0.106 Uiso 0.384(6) 1 calc R U P A 2
C5 C 0.8743(5) 0.36552(19) 0.9234(4) 0.103(2) Uani 1 1 d D U . . .
C29 C 0.9184(11) 0.4064(4) 0.9053(10) 0.128(5) Uani 0.583(11) 1 d D U P B 1
H29A H 0.913740 0.407809 0.854600 0.192 Uiso 0.583(11) 1 calc R U P B 1
H29B H 0.999375 0.409913 0.930755 0.192 Uiso 0.583(11) 1 calc R U P B 1
H29C H 0.870489 0.427969 0.918848 0.192 Uiso 0.583(11) 1 calc R U P B 1
C38 C 0.9496(14) 0.3274(4) 0.9142(10) 0.122(5) Uani 0.583(11) 1 d D U P B 1
H38A H 0.966187 0.327832 0.867159 0.183 Uiso 0.583(11) 1 calc R U P B 1
H38B H 0.906761 0.302643 0.919842 0.183 Uiso 0.583(11) 1 calc R U P B 1
H38C H 1.022918 0.328066 0.949724 0.183 Uiso 0.583(11) 1 calc R U P B 1
C39 C 0.8857(11) 0.3679(5) 1.0060(6) 0.134(5) Uani 0.583(11) 1 d D U P B 1
H39A H 0.836373 0.389821 1.016687 0.201 Uiso 0.583(11) 1 calc R U P B 1
H39B H 0.966904 0.373204 1.029360 0.201 Uiso 0.583(11) 1 calc R U P B 1
H39C H 0.860935 0.342050 1.022767 0.201 Uiso 0.583(11) 1 calc R U P B 1
C29A C 0.9231(16) 0.3811(7) 0.8580(10) 0.139(6) Uani 0.417(11) 1 d D U P B 2
H29D H 0.928233 0.358248 0.826730 0.209 Uiso 0.417(11) 1 calc R U P B 2
H29E H 1.000595 0.392934 0.874965 0.209 Uiso 0.417(11) 1 calc R U P B 2
H29F H 0.870525 0.401737 0.832173 0.209 Uiso 0.417(11) 1 calc R U P B 2
C38A C 0.935(2) 0.3251(5) 0.9547(13) 0.127(6) Uani 0.417(11) 1 d D U P B 2
H38D H 1.018382 0.326744 0.956157 0.191 Uiso 0.417(11) 1 calc R U P B 2
H38E H 0.900992 0.302251 0.925005 0.191 Uiso 0.417(11) 1 calc R U P B 2
H38F H 0.923233 0.321190 1.002376 0.191 Uiso 0.417(11) 1 calc R U P B 2
C39A C 0.9027(16) 0.3992(6) 0.9773(12) 0.127(6) Uani 0.417(11) 1 d D U P B 2
H39D H 0.986595 0.399497 0.997546 0.191 Uiso 0.417(11) 1 calc R U P B 2
H39E H 0.860824 0.394605 1.014666 0.191 Uiso 0.417(11) 1 calc R U P B 2
H39F H 0.879044 0.425333 0.954559 0.191 Uiso 0.417(11) 1 calc R U P B 2
C40 C 0.2164(8) 0.0365(3) 0.6779(8) 0.170(3) Uani 1 1 d . U . . .
C41 C 0.3252(8) 0.0083(2) 0.6817(7) 0.213(5) Uani 1 1 d . U . . .
H41A H 0.303876 -0.014442 0.648984 0.319 Uiso 1 1 calc R U . . .
H41B H 0.351587 -0.002141 0.729626 0.319 Uiso 1 1 calc R U . . .
H41C H 0.387968 0.023936 0.668790 0.319 Uiso 1 1 calc R U . . .
C42 C 0.8496(7) 0.1556(3) 0.8557(9) 0.242(5) Uani 1 1 d D U . . .
H42 H 0.853035 0.145321 0.904343 0.290 Uiso 1 1 calc R U . . .
C43 C 0.8804(9) 0.1271(4) 0.8071(10) 0.321(7) Uani 1 1 d D U . . .
H43A H 0.827372 0.103797 0.801624 0.481 Uiso 1 1 calc R U . . .
H43B H 0.960425 0.117715 0.825093 0.481 Uiso 1 1 calc R U . . .
H43C H 0.874386 0.140215 0.761359 0.481 Uiso 1 1 calc R U . . .
C46 C 0.9303(7) 0.1908(3) 0.8494(9) 0.255(6) Uani 1 1 d D U . . .
H46A H 0.915211 0.199934 0.800443 0.382 Uiso 1 1 calc R U . . .
H46B H 1.011337 0.181832 0.864299 0.382 Uiso 1 1 calc R U . . .
H46C H 0.916283 0.213180 0.879471 0.382 Uiso 1 1 calc R U . . .
C44 C 0.1484(9) 0.0206(3) 0.7337(6) 0.171(4) Uani 1 1 d . U . . .
H44A H 0.086993 0.039969 0.737374 0.257 Uiso 1 1 calc R U . . .
H44B H 0.202476 0.017866 0.779555 0.257 Uiso 1 1 calc R U . . .
H44C H 0.113556 -0.005846 0.718747 0.257 Uiso 1 1 calc R U . . .
C45 C 0.1268(9) 0.0341(3) 0.6003(7) 0.207(5) Uani 1 1 d . U . . .
H45A H 0.162462 0.047380 0.565350 0.310 Uiso 1 1 calc R U . . .
H45B H 0.054010 0.047964 0.602050 0.310 Uiso 1 1 calc R U . . .
H45C H 0.110647 0.005666 0.587154 0.310 Uiso 1 1 calc R U . . .
N1 N 0.3805(4) 0.34810(14) 0.8039(2) 0.0756(12) Uani 1 1 d . U . . .
N2 N 0.3598(4) 0.20349(15) 0.7419(3) 0.0836(14) Uani 1 1 d . U . . .
B1 B 0.5450(11) 0.2773(3) 0.7622(5) 0.076(3) Uani 0.616(6) 1 d . U P A 1
F1 F 0.6359(6) 0.2837(2) 0.7098(3) 0.109(2) Uani 0.616(6) 1 d . U P A 1
O1 O 0.4360(6) 0.2825(2) 0.7172(3) 0.0812(19) Uani 0.616(6) 1 d . U P A 1
O2 O 0.5090(10) 0.2938(3) 0.6975(5) 0.082(3) Uani 0.384(6) 1 d . U P A 2
N1_1 N 1.4723(9) 0.2634(4) 1.0246(5) 0.277(4) Uani 1 1 d D U . . .
C1_1 C 1.4540(10) 0.3058(3) 0.9996(4) 0.241(5) Uani 1 1 d D U . . .
H1A_1 H 1.376432 0.308041 0.967328 0.289 Uiso 1 1 calc R U . . .
H1AB_1 H 1.513181 0.312778 0.972698 0.289 Uiso 1 1 calc R U . . .
C2_1 C 1.462065 0.337225 1.062050 0.277(6) Uani 1 1 d D U . . .
H2A_1 H 1.416277 0.326977 1.095179 0.332 Uiso 1 1 calc R U . . .
H2AB_1 H 1.544126 0.339764 1.087988 0.332 Uiso 1 1 calc R U . . .
C3_1 C 1.4144(10) 0.3805(2) 1.0338(7) 0.271(6) Uani 1 1 d D U . . .
H3A_1 H 1.438659 0.400129 1.072706 0.325 Uiso 1 1 calc R U . . .
H3AB_1 H 1.454511 0.388351 0.996293 0.325 Uiso 1 1 calc R U . . .
C4_1 C 1.2827(8) 0.3861(3) 1.0043(6) 0.223(5) Uani 1 1 d D U . . .
H4A_1 H 1.257586 0.411841 1.021123 0.334 Uiso 1 1 calc R U . . .
H4B_1 H 1.240461 0.363657 1.020268 0.334 Uiso 1 1 calc R U . . .
H4C_1 H 1.266333 0.386251 0.952814 0.334 Uiso 1 1 calc R U . . .
C5_1 C 1.381142 0.249622 1.064651 0.215(4) Uani 1 1 d D U . . .
H5A_1 H 1.393545 0.264996 1.109306 0.258 Uiso 1 1 calc R U . . .
H5AB_1 H 1.394617 0.220582 1.076803 0.258 Uiso 1 1 calc R U . . .
C6_1 C 1.2511(5) 0.2550(3) 1.0247(4) 0.165(3) Uani 1 1 d D U . . .
H6A_1 H 1.238457 0.239755 0.979908 0.198 Uiso 1 1 calc R U . . .
H6AB_1 H 1.237069 0.284059 1.012933 0.198 Uiso 1 1 calc R U . . .
C7_1 C 1.1584(8) 0.2403(3) 1.0669(6) 0.202(4) Uani 1 1 d D U . . .
H7A_1 H 1.170208 0.256099 1.111003 0.243 Uiso 1 1 calc R U . . .
H7AB_1 H 1.079884 0.246967 1.038666 0.243 Uiso 1 1 calc R U . . .
C8_1 C 1.1601(13) 0.1945(3) 1.0860(8) 0.274(6) Uani 1 1 d D U . . .
H8A_1 H 1.133383 0.191041 1.129720 0.411 Uiso 1 1 calc R U . . .
H8B_1 H 1.239522 0.184023 1.092389 0.411 Uiso 1 1 calc R U . . .
H8C_1 H 1.108454 0.179566 1.048034 0.411 Uiso 1 1 calc R U . . .
C9_1 C 1.4805(14) 0.2352(4) 0.9636(8) 0.365(7) Uani 1 1 d D U . . .
H9A_1 H 1.553560 0.243124 0.950177 0.437 Uiso 1 1 calc R U . . .
H9AB_1 H 1.416787 0.244054 0.924208 0.437 Uiso 1 1 calc R U . . .
C10_1 C 1.4783(16) 0.1866(4) 0.9595(14) 0.457(9) Uani 1 1 d D U . . .
H10A_1 H 1.534358 0.177497 0.931772 0.549 Uiso 1 1 calc R U . . .
H10B_1 H 1.504155 0.175495 1.007623 0.549 Uiso 1 1 calc R U . . .
C11_1 C 1.3530(18) 0.1688(5) 0.9248(15) 0.479(10) Uani 1 1 d D U . . .
H11A_1 H 1.297976 0.182544 0.948758 0.575 Uiso 1 1 calc R U . . .
H11B_1 H 1.334282 0.178655 0.875644 0.575 Uiso 1 1 calc R U . . .
C12_1 C 1.319(2) 0.1232(6) 0.9213(13) 0.482(11) Uani 1 1 d D U . . .
H12A_1 H 1.237295 0.120226 0.897371 0.723 Uiso 1 1 calc R U . . .
H12B_1 H 1.367971 0.108313 0.895217 0.723 Uiso 1 1 calc R U . . .
H12C_1 H 1.331299 0.112241 0.969067 0.723 Uiso 1 1 calc R U . . .
C13_1 C 1.5903(9) 0.2603(6) 1.0794(7) 0.384(7) Uani 1 1 d D U . . .
H13A_1 H 1.594698 0.233157 1.101549 0.460 Uiso 1 1 calc R U . . .
H13B_1 H 1.589760 0.280585 1.116803 0.460 Uiso 1 1 calc R U . . .
C14_1 C 1.7065(12) 0.2670(8) 1.0511(8) 0.453(9) Uani 1 1 d D U . . .
H14A_1 H 1.704986 0.294245 1.029529 0.544 Uiso 1 1 calc R U . . .
H14B_1 H 1.710214 0.246537 1.014457 0.544 Uiso 1 1 calc R U . . .
C15_1 C 1.8209(13) 0.2629(7) 1.1150(13) 0.494(10) Uani 1 1 d D U . . .
H15A_1 H 1.810930 0.239072 1.144045 0.593 Uiso 1 1 calc R U . . .
H15B_1 H 1.889471 0.257706 1.094889 0.593 Uiso 1 1 calc R U . . .
C16_1 C 1.8457(18) 0.3008(8) 1.1634(12) 0.522(12) Uani 1 1 d D U . . .
H16A_1 H 1.915594 0.296103 1.200511 0.782 Uiso 1 1 calc R U . . .
H16B_1 H 1.857922 0.324492 1.135497 0.782 Uiso 1 1 calc R U . . .
H16C_1 H 1.779282 0.305834 1.184716 0.782 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
C1 C4A 1.481(14) . ?
C1 C2 1.497(10) . ?
C1 C6 1.500(9) . ?
C1 C2A 1.517(14) . ?
C1 C4 1.535(11) . ?
C1 C3A 1.542(14) . ?
C1 C3 1.571(11) . ?
C6 C11 1.383(7) . ?
C6 C7 1.410(9) . ?
C7 C8 1.352(8) . ?
C8 C9 1.415(8) . ?
C9 N1 1.369(7) . ?
C9 C10 1.391(7) . ?
C10 C11 1.415(7) . ?
C10 C13 1.452(7) . ?
C12 C13 1.389(7) . ?
C12 C20 1.392(7) . ?
C12 N1 1.415(6) . ?
C13 C23 1.375(7) . ?
C14 C19 1.375(7) . ?
C14 C15 1.378(7) . ?
C14 N1 1.430(6) . ?
C15 C16 1.376(8) . ?
C16 C17 1.386(8) . ?
C17 C18 1.376(7) . ?
C18 C19 1.374(7) . ?
C18 N2 1.429(7) . ?
C19 O1 1.434(9) . ?
C20 C21 1.389(7) . ?
C20 B1 1.633(10) . ?
C21 C22 1.403(7) . ?
C22 C23 1.386(7) . ?
C22 C5 1.533(8) . ?
C24 C25 1.373(8) . ?
C24 C30 1.387(8) . ?
C24 N2 1.399(7) . ?
C25 C33 1.368(8) . ?
C25 C26 1.449(8) . ?
C26 C27 1.387(8) . ?
C26 C34 1.431(10) . ?
C27 N2 1.391(7) . ?
C27 C37 1.395(7) . ?
C30 C31 1.373(9) . ?
C31 C32 1.330(10) . ?
C32 C33 1.393(9) . ?
C32 C40 1.557(10) . ?
C34 C35 1.407(9) . ?
C35 C36 1.401(10) . ?
C35 C42 1.656(13) . ?
C36 C37 1.423(9) . ?
C37 B1 1.579(12) . ?
C5 C39A 1.483(12) . ?
C5 C29 1.483(11) . ?
C5 C38A 1.536(13) . ?
C5 C38 1.540(11) . ?
C5 C39 1.556(12) . ?
C5 C29A 1.566(14) . ?
C40 C41 1.540(11) . ?
C40 C44 1.547(13) . ?
C40 C45 1.609(14) . ?
C42 C43 1.410(14) . ?
C42 C46 1.490(12) . ?
B1 O1 1.367(12) . ?
B1 F1 1.619(13) . ?
N1_1 C1_1 1.449(11) . ?
N1_1 C9_1 1.500(12) . ?
N1_1 C5_1 1.502(9) . ?
N1_1 C13_1 1.525(11) . ?
C1_1 C2_1 1.554(6) . ?
C2_1 C3_1 1.553(7) . ?
C3_1 C4_1 1.511(7) . ?
C5_1 C6_1 1.535(6) . ?
C6_1 C7_1 1.553(6) . ?
C7_1 C8_1 1.521(7) . ?
C9_1 C10_1 1.570(7) . ?
C10_1 C11_1 1.561(7) . ?
C11_1 C12_1 1.521(7) . ?
C13_1 C14_1 1.572(8) . ?
C14_1 C15_1 1.592(9) . ?
C15_1 C16_1 1.523(10) . ?

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
C4A C1 C6 114.3(9) . . ?
C2 C1 C6 115.6(7) . . ?
C4A C1 C2A 110.8(13) . . ?
C6 C1 C2A 104.2(9) . . ?
C2 C1 C4 110.1(8) . . ?
C6 C1 C4 110.8(7) . . ?
C4A C1 C3A 107.2(13) . . ?
C6 C1 C3A 109.1(10) . . ?
C2A C1 C3A 111.3(11) . . ?
C2 C1 C3 106.9(8) . . ?
C6 C1 C3 107.9(7) . . ?
C4 C1 C3 105.0(7) . . ?
C11 C6 C7 116.7(6) . . ?
C11 C6 C1 121.9(6) . . ?
C7 C6 C1 121.4(6) . . ?
C8 C7 C6 123.9(6) . . ?
C7 C8 C9 119.5(6) . . ?
N1 C9 C10 110.0(5) . . ?
N1 C9 C8 131.5(6) . . ?
C10 C9 C8 118.3(6) . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 C13 106.5(5) . . ?
C11 C10 C13 132.7(5) . . ?
C6 C11 C10 120.8(6) . . ?
C13 C12 C20 124.2(5) . . ?
C13 C12 N1 108.5(5) . . ?
C20 C12 N1 127.1(5) . . ?
C23 C13 C12 119.5(5) . . ?
C23 C13 C10 133.5(5) . . ?
C12 C13 C10 106.9(5) . . ?
C19 C14 C15 120.7(5) . . ?
C19 C14 N1 118.6(5) . . ?
C15 C14 N1 120.4(5) . . ?
C16 C15 C14 117.9(6) . . ?
C15 C16 C17 122.6(6) . . ?
C18 C17 C16 117.9(6) . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 N2 119.0(5) . . ?
C17 C18 N2 120.3(5) . . ?
C18 C19 C14 120.3(5) . . ?
C18 C19 O1 116.8(5) . . ?
C14 C19 O1 120.6(5) . . ?
C21 C20 C12 113.1(5) . . ?
C21 C20 B1 120.8(6) . . ?
C12 C20 B1 123.9(6) . . ?
C20 C21 C22 125.3(5) . . ?
C23 C22 C21 117.7(5) . . ?
C23 C22 C5 119.8(5) . . ?
C21 C22 C5 122.5(5) . . ?
C13 C23 C22 119.9(5) . . ?
C25 C24 C30 120.1(6) . . ?
C25 C24 N2 108.5(5) . . ?
C30 C24 N2 131.2(6) . . ?
C33 C25 C24 119.6(6) . . ?
C33 C25 C26 133.3(7) . . ?
C24 C25 C26 107.1(5) . . ?
C27 C26 C34 120.1(6) . . ?
C27 C26 C25 107.6(6) . . ?
C34 C26 C25 132.3(6) . . ?
C26 C27 N2 107.6(5) . . ?
C26 C27 C37 123.8(6) . . ?
N2 C27 C37 128.5(6) . . ?
C31 C30 C24 117.8(7) . . ?
C32 C31 C30 123.4(7) . . ?
C31 C32 C33 118.2(7) . . ?
C31 C32 C40 119.8(7) . . ?
C33 C32 C40 122.0(7) . . ?
C25 C33 C32 120.6(7) . . ?
C35 C34 C26 119.2(7) . . ?
C36 C35 C34 116.7(7) . . ?
C36 C35 C42 123.1(7) . . ?
C34 C35 C42 119.1(8) . . ?
C35 C36 C37 126.7(6) . . ?
C27 C37 C36 113.2(6) . . ?
C27 C37 B1 123.7(7) . . ?
C36 C37 B1 122.2(6) . . ?
C39A C5 C22 116.3(8) . . ?
C29 C5 C22 112.6(7) . . ?
C39A C5 C38A 110.0(12) . . ?
C22 C5 C38A 111.8(11) . . ?
C29 C5 C38 116.8(10) . . ?
C22 C5 C38 111.9(8) . . ?
C29 C5 C39 103.8(9) . . ?
C22 C5 C39 106.9(7) . . ?
C38 C5 C39 103.5(9) . . ?
C39A C5 C29A 104.8(11) . . ?
C22 C5 C29A 101.8(9) . . ?
C38A C5 C29A 111.6(12) . . ?
C41 C40 C44 107.9(10) . . ?
C41 C40 C32 112.6(7) . . ?
C44 C40 C32 107.6(9) . . ?
C41 C40 C45 111.4(10) . . ?
C44 C40 C45 107.4(8) . . ?
C32 C40 C45 109.7(9) . . ?
C43 C42 C46 101.0(12) . . ?
C43 C42 C35 101.5(10) . . ?
C46 C42 C35 103.4(9) . . ?
C9 N1 C12 108.0(4) . . ?
C9 N1 C14 127.0(5) . . ?
C12 N1 C14 120.3(4) . . ?
C27 N2 C24 109.1(5) . . ?
C27 N2 C18 121.0(4) . . ?
C24 N2 C18 125.8(5) . . ?
O1 B1 C37 110.3(7) . . ?
O1 B1 F1 103.2(8) . . ?
C37 B1 F1 98.9(7) . . ?
O1 B1 C20 113.6(8) . . ?
C37 B1 C20 123.6(7) . . ?
F1 B1 C20 103.5(6) . . ?
B1 O1 C19 102.6(7) . . ?
C1_1 N1_1 C9_1 110.2(8) . . ?
C1_1 N1_1 C5_1 112.4(8) . . ?
C9_1 N1_1 C5_1 113.0(9) . . ?
C1_1 N1_1 C13_1 109.3(9) . . ?
C9_1 N1_1 C13_1 107.0(9) . . ?
C5_1 N1_1 C13_1 104.6(7) . . ?
N1_1 C1_1 C2_1 112.6(7) . . ?
C3_1 C2_1 C1_1 111.4(6) . . ?
C4_1 C3_1 C2_1 119.1(8) . . ?
N1_1 C5_1 C6_1 115.7(5) . . ?
C5_1 C6_1 C7_1 114.8(6) . . ?
C8_1 C7_1 C6_1 116.7(8) . . ?
N1_1 C9_1 C10_1 129.9(16) . . ?
C11_1 C10_1 C9_1 113.1(11) . . ?
C12_1 C11_1 C10_1 125.4(13) . . ?
N1_1 C13_1 C14_1 117.1(10) . . ?
C13_1 C14_1 C15_1 110.5(9) . . ?
C16_1 C15_1 C14_1 114.2(12) . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_20200905_xu_4600_d22_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2032277'
loop_
_audit_author_name
_audit_author_address
'Qi Yanyu'
;Shenzhen University
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H49 B N2'
_chemical_formula_sum            'C46 H49 B N2'
_chemical_formula_weight         640.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.2771(7)
_cell_length_b                   5.7088(2)
_cell_length_c                   22.7716(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.6240(10)
_cell_angle_gamma                90
_cell_volume                     3522.31(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      2.34
_cell_measurement_theta_min      53.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.2213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1139 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.7347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28145
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.996
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5255
_reflns_number_total             6423
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.038
_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)+(0.0383P)²+0.9663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0960
_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.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C12(H12), C14(H14), C23(H23), C25(H25), C33(H33),
 C35(H35), C36(H36), C41(H41), C42(H42), C43(H43)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.37110(4) 0.7476(2) 0.13825(5) 0.0286(3) Uani 1 1 d . . . . .
N2 N 0.23227(4) 1.17349(19) 0.20161(5) 0.0264(2) Uani 1 1 d . . . . .
C1 C 0.57749(5) 0.1766(3) 0.16149(7) 0.0405(4) Uani 1 1 d . . . . .
H1A H 0.584097 0.285927 0.194644 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.608343 0.100680 0.153837 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.553907 0.057402 0.171333 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.59209(5) 0.5020(3) 0.09276(8) 0.0450(4) Uani 1 1 d . . . . .
H2A H 0.577980 0.591984 0.058238 0.068 Uiso 1 1 calc GR . . . .
H2B H 0.623162 0.429924 0.084435 0.068 Uiso 1 1 calc GR . . . .
H2C H 0.598377 0.606640 0.126908 0.068 Uiso 1 1 calc GR . . . .
C3 C 0.54971(6) 0.1415(3) 0.05397(7) 0.0455(4) Uani 1 1 d . . . . .
H3A H 0.527508 0.013802 0.062286 0.068 Uiso 1 1 calc GR . . . .
H3B H 0.581971 0.076772 0.047668 0.068 Uiso 1 1 calc GR . . . .
H3C H 0.535738 0.225400 0.018379 0.068 Uiso 1 1 calc GR . . . .
C4 C 0.55583(5) 0.3106(2) 0.10633(6) 0.0305(3) Uani 1 1 d . . . . .
C5 C 0.50676(5) 0.4234(2) 0.11720(6) 0.0284(3) Uani 1 1 d . . . . .
C6 C 0.46242(5) 0.3706(2) 0.08379(6) 0.0288(3) Uani 1 1 d . . . . .
H6 H 0.461459 0.254776 0.053726 0.035 Uiso 1 1 calc R . . . .
C7 C 0.41920(5) 0.4864(2) 0.09402(6) 0.0282(3) Uani 1 1 d . . . . .
C8 C 0.41983(5) 0.6616(2) 0.13758(6) 0.0282(3) Uani 1 1 d . . . . .
C9 C 0.46349(5) 0.7077(3) 0.17375(6) 0.0318(3) Uani 1 1 d . . . . .
H9 H 0.464299 0.817918 0.205104 0.038 Uiso 1 1 calc R . . . .
C10 C 0.50571(5) 0.5883(2) 0.16275(6) 0.0314(3) Uani 1 1 d . . . . .
H10 H 0.535531 0.619767 0.187336 0.038 Uiso 1 1 calc R . . . .
C11 C 0.36840(5) 0.4577(2) 0.06838(6) 0.0283(3) Uani 1 1 d . . . . .
C12 C 0.34485(5) 0.3153(2) 0.02447(6) 0.0292(3) Uani 1 1 d . . . . .
H12 H 0.363297 0.204197 0.005029 0.035 Uiso 1 1 calc R . . . .
C13 C 0.29398(5) 0.3355(2) 0.00889(6) 0.0279(3) Uani 1 1 d . . . . .
C14 C 0.26771(5) 0.4922(2) 0.04060(6) 0.0300(3) Uani 1 1 d . . . . .
H14 H 0.232999 0.502084 0.030478 0.036 Uiso 1 1 calc R . . . .
C15 C 0.28939(5) 0.6361(2) 0.08646(6) 0.0288(3) Uani 1 1 d . . . . .
C16 C 0.34061(5) 0.6167(2) 0.09729(6) 0.0286(3) Uani 1 1 d . . . . .
C17 C 0.26651(5) 0.2031(2) -0.04388(6) 0.0298(3) Uani 1 1 d . . . . .
C18 C 0.25199(6) 0.3805(3) -0.09346(7) 0.0422(4) Uani 1 1 d . . . . .
H18A H 0.231266 0.502977 -0.078983 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.233602 0.300365 -0.127148 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.281833 0.451407 -0.105932 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.21977(5) 0.0855(3) -0.02664(7) 0.0417(4) Uani 1 1 d . . . . .
H19A H 0.228664 -0.023814 0.006030 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.203370 -0.000093 -0.060693 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.197375 0.205297 -0.014227 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.29880(5) 0.0139(3) -0.06754(7) 0.0388(4) Uani 1 1 d . . . . .
H20A H 0.327767 0.087016 -0.081644 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.279763 -0.069151 -0.100265 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.309531 -0.097300 -0.035864 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.21052(5) 0.8456(2) 0.13175(6) 0.0269(3) Uani 1 1 d . . . . .
C23 C 0.16978(5) 0.7220(2) 0.10345(6) 0.0275(3) Uani 1 1 d . . . . .
H23 H 0.176021 0.596279 0.078015 0.033 Uiso 1 1 calc R . . . .
C24 C 0.12105(5) 0.7729(2) 0.11048(5) 0.0251(3) Uani 1 1 d . . . . .
C25 C 0.11178(5) 0.9496(2) 0.15055(6) 0.0266(3) Uani 1 1 d . . . . .
H25 H 0.078791 0.984467 0.157073 0.032 Uiso 1 1 calc R . . . .
C26 C 0.15049(5) 1.0734(2) 0.18067(6) 0.0258(3) Uani 1 1 d . . . . .
C27 C 0.19887(4) 1.0233(2) 0.16949(5) 0.0255(3) Uani 1 1 d . . . . .
C28 C 0.07793(5) 0.6487(2) 0.07375(6) 0.0273(3) Uani 1 1 d . . . . .
C29 C 0.09544(5) 0.4551(3) 0.03462(6) 0.0351(3) Uani 1 1 d . . . . .
H29A H 0.116692 0.522931 0.007164 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.066800 0.380613 0.012175 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.114057 0.337750 0.059468 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.04279(5) 0.5401(3) 0.11390(6) 0.0357(3) Uani 1 1 d . . . . .
H30A H 0.060579 0.423152 0.139701 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.015238 0.464615 0.089614 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.030049 0.662896 0.138109 0.054 Uiso 1 1 calc GR . . . .
C31 C 0.04960(5) 0.8304(3) 0.03351(7) 0.0391(4) Uani 1 1 d . . . . .
H31A H 0.036722 0.952635 0.057785 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.022113 0.753793 0.009379 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.071846 0.901058 0.007638 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.15411(5) 1.2616(2) 0.22379(5) 0.0257(3) Uani 1 1 d . . . . .
C33 C 0.11870(5) 1.3728(2) 0.25305(6) 0.0282(3) Uani 1 1 d . . . . .
H33 H 0.085161 1.325625 0.245614 0.034 Uiso 1 1 calc R . . . .
C34 C 0.13170(5) 1.5527(2) 0.29316(6) 0.0274(3) Uani 1 1 d . . . . .
C35 C 0.18111(5) 1.6210(2) 0.30057(6) 0.0318(3) Uani 1 1 d . . . . .
H35 H 0.190370 1.748877 0.326172 0.038 Uiso 1 1 calc R . . . .
C36 C 0.21745(5) 1.5120(2) 0.27248(6) 0.0316(3) Uani 1 1 d . . . . .
H36 H 0.250716 1.564039 0.278956 0.038 Uiso 1 1 calc R . . . .
C37 C 0.20440(5) 1.3255(2) 0.23477(6) 0.0257(3) Uani 1 1 d . . . . .
C38 C 0.28369(5) 1.1497(2) 0.20081(6) 0.0271(3) Uani 1 1 d . . . . .
C39 C 0.30107(5) 0.9623(2) 0.16725(6) 0.0267(3) Uani 1 1 d . . . . .
C40 C 0.35329(5) 0.9374(2) 0.16880(6) 0.0270(3) Uani 1 1 d . . . . .
C41 C 0.38554(5) 1.0994(2) 0.19753(6) 0.0305(3) Uani 1 1 d . . . . .
H41 H 0.420112 1.085765 0.196278 0.037 Uiso 1 1 calc R . . . .
C42 C 0.36657(5) 1.2804(3) 0.22790(6) 0.0356(3) Uani 1 1 d . . . . .
H42 H 0.388668 1.391816 0.247339 0.043 Uiso 1 1 calc R . . . .
C43 C 0.31668(5) 1.3058(3) 0.23114(7) 0.0364(3) Uani 1 1 d . . . . .
H43 H 0.304931 1.428785 0.253879 0.044 Uiso 1 1 calc R . . . .
C44 C 0.09230(5) 1.6646(2) 0.32718(6) 0.0310(3) Uani 1 1 d . . . . .
C45 C 0.05106(5) 1.7701(3) 0.28379(7) 0.0408(4) Uani 1 1 d . . . . .
H45A H 0.064964 1.889296 0.259527 0.061 Uiso 1 1 calc GR . . . .
H45B H 0.026229 1.842272 0.305903 0.061 Uiso 1 1 calc GR . . . .
H45C H 0.035599 1.646311 0.258196 0.061 Uiso 1 1 calc GR . . . .
C46 C 0.07035(6) 1.4768(3) 0.36454(7) 0.0470(4) Uani 1 1 d . . . . .
H46A H 0.055626 1.352140 0.338653 0.071 Uiso 1 1 calc GR . . . .
H46B H 0.044902 1.547345 0.385969 0.071 Uiso 1 1 calc GR . . . .
H46C H 0.096484 1.410788 0.392872 0.071 Uiso 1 1 calc GR . . . .
C47 C 0.11358(6) 1.8589(3) 0.36884(7) 0.0393(4) Uani 1 1 d . . . . .
H47A H 0.139156 1.793387 0.397998 0.059 Uiso 1 1 calc GR . . . .
H47B H 0.087205 1.926605 0.389247 0.059 Uiso 1 1 calc GR . . . .
H47C H 0.128021 1.981019 0.345955 0.059 Uiso 1 1 calc GR . . . .
B1 B 0.26557(6) 0.8069(3) 0.12699(7) 0.0283(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.4186(16) . ?
N1 C16 1.3931(16) . ?
N1 C40 1.4044(17) . ?
N2 C27 1.3951(16) . ?
N2 C37 1.4261(16) . ?
N2 C38 1.4115(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.5301(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.529(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.528(2) . ?
C4 C5 1.5309(17) . ?
C5 C6 1.3856(18) . ?
C5 C10 1.4035(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3943(18) . ?
C7 C8 1.4073(18) . ?
C7 C11 1.4496(18) . ?
C8 C9 1.3928(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3858(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3878(18) . ?
C11 C16 1.3952(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3968(18) . ?
C13 C14 1.3982(18) . ?
C13 C17 1.5391(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.4043(18) . ?
C15 C16 1.3947(18) . ?
C15 B1 1.537(2) . ?
C17 C18 1.534(2) . ?
C17 C19 1.5315(19) . ?
C17 C20 1.5302(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.4082(18) . ?
C22 C27 1.3896(18) . ?
C22 B1 1.5342(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3876(17) . ?
C24 C25 1.4024(18) . ?
C24 C28 1.5361(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3847(18) . ?
C26 C27 1.4020(17) . ?
C26 C32 1.4513(18) . ?
C28 C29 1.5304(19) . ?
C28 C30 1.5302(18) . ?
C28 C31 1.5328(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.3888(18) . ?
C32 C37 1.4138(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3924(18) . ?
C34 C35 1.3946(19) . ?
C34 C44 1.5349(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.3877(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.3879(18) . ?
C38 C39 1.4271(18) . ?
C38 C43 1.3917(19) . ?
C39 C40 1.4279(17) . ?
C39 B1 1.5364(19) . ?
C40 C41 1.3873(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.3767(19) . ?
C42 H42 0.9500 . ?
C42 C43 1.3789(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.5324(19) . ?
C44 C46 1.533(2) . ?
C44 C47 1.5296(19) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 N1 C8 107.16(10) . . ?
C16 N1 C40 122.10(10) . . ?
C40 N1 C8 130.58(11) . . ?
C27 N2 C37 107.22(10) . . ?
C27 N2 C38 121.60(10) . . ?
C38 N2 C37 131.04(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C5 109.85(11) . . ?
C2 C4 C1 109.00(12) . . ?
C2 C4 C5 109.29(11) . . ?
C3 C4 C1 108.77(12) . . ?
C3 C4 C2 107.98(12) . . ?
C3 C4 C5 111.91(11) . . ?
C6 C5 C4 122.94(12) . . ?
C6 C5 C10 117.43(12) . . ?
C10 C5 C4 119.62(11) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.43(12) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.85(12) . . ?
C6 C7 C11 131.81(12) . . ?
C8 C7 C11 107.30(11) . . ?
C7 C8 N1 108.56(11) . . ?
C9 C8 N1 131.79(12) . . ?
C9 C8 C7 119.43(12) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.15(13) . . ?
C10 C9 H9 120.9 . . ?
C5 C10 H10 118.3 . . ?
C9 C10 C5 123.49(12) . . ?
C9 C10 H10 118.3 . . ?
C12 C11 C7 134.25(12) . . ?
C12 C11 C16 119.32(12) . . ?
C16 C11 C7 106.43(11) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.88(12) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 118.36(12) . . ?
C12 C13 C17 122.52(12) . . ?
C14 C13 C17 119.03(11) . . ?
C13 C14 H14 117.9 . . ?
C13 C14 C15 124.15(12) . . ?
C15 C14 H14 117.9 . . ?
C14 C15 B1 130.28(12) . . ?
C16 C15 C14 114.35(12) . . ?
C16 C15 B1 115.36(12) . . ?
N1 C16 C11 110.47(11) . . ?
N1 C16 C15 125.76(12) . . ?
C11 C16 C15 123.77(12) . . ?
C18 C17 C13 108.16(11) . . ?
C19 C17 C13 111.07(11) . . ?
C19 C17 C18 109.03(12) . . ?
C20 C17 C13 111.92(11) . . ?
C20 C17 C18 108.48(12) . . ?
C20 C17 C19 108.11(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 B1 128.52(12) . . ?
C27 C22 C23 115.10(11) . . ?
C27 C22 B1 116.37(11) . . ?
C22 C23 H23 118.0 . . ?
C24 C23 C22 123.91(12) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 C25 118.21(11) . . ?
C23 C24 C28 121.60(11) . . ?
C25 C24 C28 120.14(11) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.32(12) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.08(12) . . ?
C25 C26 C32 134.53(12) . . ?
C27 C26 C32 106.37(11) . . ?
N2 C27 C26 110.54(11) . . ?
C22 C27 N2 126.22(11) . . ?
C22 C27 C26 123.24(12) . . ?
C29 C28 C24 112.31(11) . . ?
C29 C28 C30 108.32(11) . . ?
C29 C28 C31 108.09(11) . . ?
C30 C28 C24 110.78(11) . . ?
C30 C28 C31 108.92(11) . . ?
C31 C28 C24 108.34(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C26 131.80(12) . . ?
C33 C32 C37 120.76(12) . . ?
C37 C32 C26 107.43(11) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.88(12) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 117.08(12) . . ?
C33 C34 C44 119.85(12) . . ?
C35 C34 C44 123.07(12) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 C34 123.40(13) . . ?
C36 C35 H35 118.3 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.90(13) . . ?
C37 C36 H36 120.5 . . ?
C32 C37 N2 108.36(11) . . ?
C36 C37 N2 132.84(12) . . ?
C36 C37 C32 118.80(12) . . ?
N2 C38 C39 118.09(11) . . ?
C43 C38 N2 121.25(12) . . ?
C43 C38 C39 120.65(12) . . ?
C38 C39 B1 121.80(12) . . ?
C40 C39 C38 116.97(11) . . ?
C40 C39 B1 121.02(12) . . ?
N1 C40 C39 117.77(11) . . ?
C41 C40 N1 120.76(11) . . ?
C41 C40 C39 121.43(12) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.86(12) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.42(13) . . ?
C43 C42 H42 118.8 . . ?
C38 C43 H43 120.3 . . ?
C42 C43 C38 119.46(13) . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C34 110.05(11) . . ?
C46 C44 C34 109.27(11) . . ?
C46 C44 C45 109.16(13) . . ?
C47 C44 C34 112.15(11) . . ?
C47 C44 C45 108.22(12) . . ?
C47 C44 C46 107.92(12) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C22 B1 C15 128.22(12) . . ?
C22 B1 C39 115.43(12) . . ?
C39 B1 C15 116.34(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C8 C9 C10 178.00(14) . . . . ?
N1 C40 C41 C42 -178.78(13) . . . . ?
N2 C38 C39 C40 -177.93(11) . . . . ?
N2 C38 C39 B1 7.18(19) . . . . ?
N2 C38 C43 C42 -178.21(13) . . . . ?
C1 C4 C5 C6 -119.39(15) . . . . ?
C1 C4 C5 C10 60.69(16) . . . . ?
C2 C4 C5 C6 121.07(15) . . . . ?
C2 C4 C5 C10 -58.85(17) . . . . ?
C3 C4 C5 C6 1.52(19) . . . . ?
C3 C4 C5 C10 -178.39(13) . . . . ?
C4 C5 C6 C7 -177.17(12) . . . . ?
C4 C5 C10 C9 176.58(13) . . . . ?
C5 C6 C7 C8 1.1(2) . . . . ?
C5 C6 C7 C11 -176.26(14) . . . . ?
C6 C5 C10 C9 -3.3(2) . . . . ?
C6 C7 C8 N1 -179.90(12) . . . . ?
C6 C7 C8 C9 -4.7(2) . . . . ?
C6 C7 C11 C12 -2.4(3) . . . . ?
C6 C7 C11 C16 177.85(15) . . . . ?
C7 C8 C9 C10 4.1(2) . . . . ?
C7 C11 C12 C13 -178.47(15) . . . . ?
C7 C11 C16 N1 1.68(16) . . . . ?
C7 C11 C16 C15 -177.49(13) . . . . ?
C8 N1 C16 C11 -2.87(15) . . . . ?
C8 N1 C16 C15 176.28(13) . . . . ?
C8 N1 C40 C39 -171.34(13) . . . . ?
C8 N1 C40 C41 11.0(2) . . . . ?
C8 C7 C11 C12 179.93(15) . . . . ?
C8 C7 C11 C16 0.18(15) . . . . ?
C8 C9 C10 C5 -0.1(2) . . . . ?
C10 C5 C6 C7 2.8(2) . . . . ?
C11 C7 C8 N1 -1.92(15) . . . . ?
C11 C7 C8 C9 173.29(13) . . . . ?
C11 C12 C13 C14 -3.3(2) . . . . ?
C11 C12 C13 C17 173.03(13) . . . . ?
C12 C11 C16 N1 -178.11(12) . . . . ?
C12 C11 C16 C15 2.7(2) . . . . ?
C12 C13 C14 C15 1.6(2) . . . . ?
C12 C13 C17 C18 -107.31(15) . . . . ?
C12 C13 C17 C19 133.08(14) . . . . ?
C12 C13 C17 C20 12.14(19) . . . . ?
C13 C14 C15 C16 2.0(2) . . . . ?
C13 C14 C15 B1 -176.79(14) . . . . ?
C14 C13 C17 C18 68.99(16) . . . . ?
C14 C13 C17 C19 -50.62(17) . . . . ?
C14 C13 C17 C20 -171.56(13) . . . . ?
C14 C15 C16 N1 176.77(13) . . . . ?
C14 C15 C16 C11 -4.2(2) . . . . ?
C14 C15 B1 C22 6.9(3) . . . . ?
C14 C15 B1 C39 -171.93(14) . . . . ?
C16 N1 C8 C7 2.94(15) . . . . ?
C16 N1 C8 C9 -171.47(15) . . . . ?
C16 N1 C40 C39 13.94(19) . . . . ?
C16 N1 C40 C41 -163.68(13) . . . . ?
C16 C11 C12 C13 1.3(2) . . . . ?
C16 C15 B1 C22 -171.83(14) . . . . ?
C16 C15 B1 C39 9.31(19) . . . . ?
C17 C13 C14 C15 -174.81(13) . . . . ?
C22 C23 C24 C25 -3.6(2) . . . . ?
C22 C23 C24 C28 173.72(12) . . . . ?
C23 C22 C27 N2 -178.59(12) . . . . ?
C23 C22 C27 C26 2.04(19) . . . . ?
C23 C22 B1 C15 5.2(2) . . . . ?
C23 C22 B1 C39 -175.94(13) . . . . ?
C23 C24 C25 C26 1.93(19) . . . . ?
C23 C24 C28 C29 5.12(17) . . . . ?
C23 C24 C28 C30 126.39(13) . . . . ?
C23 C24 C28 C31 -114.19(14) . . . . ?
C24 C25 C26 C27 1.46(19) . . . . ?
C24 C25 C26 C32 179.82(13) . . . . ?
C25 C24 C28 C29 -177.63(12) . . . . ?
C25 C24 C28 C30 -56.36(16) . . . . ?
C25 C24 C28 C31 63.05(15) . . . . ?
C25 C26 C27 N2 176.97(12) . . . . ?
C25 C26 C27 C22 -3.6(2) . . . . ?
C25 C26 C32 C33 5.2(3) . . . . ?
C25 C26 C32 C37 -175.69(14) . . . . ?
C26 C32 C33 C34 -179.90(13) . . . . ?
C26 C32 C37 N2 -2.79(14) . . . . ?
C26 C32 C37 C36 176.64(12) . . . . ?
C27 N2 C37 C32 1.69(14) . . . . ?
C27 N2 C37 C36 -177.62(14) . . . . ?
C27 N2 C38 C39 -1.68(18) . . . . ?
C27 N2 C38 C43 177.49(13) . . . . ?
C27 C22 C23 C24 1.61(19) . . . . ?
C27 C22 B1 C15 -175.86(13) . . . . ?
C27 C22 B1 C39 3.01(18) . . . . ?
C27 C26 C32 C33 -176.27(14) . . . . ?
C27 C26 C32 C37 2.81(14) . . . . ?
C28 C24 C25 C26 -175.41(12) . . . . ?
C32 C26 C27 N2 -1.82(14) . . . . ?
C32 C26 C27 C22 177.63(12) . . . . ?
C32 C33 C34 C35 2.50(19) . . . . ?
C32 C33 C34 C44 -177.01(12) . . . . ?
C33 C32 C37 N2 176.42(11) . . . . ?
C33 C32 C37 C36 -4.15(19) . . . . ?
C33 C34 C35 C36 -3.2(2) . . . . ?
C33 C34 C44 C45 -59.28(16) . . . . ?
C33 C34 C44 C46 60.57(16) . . . . ?
C33 C34 C44 C47 -179.81(12) . . . . ?
C34 C35 C36 C37 0.3(2) . . . . ?
C35 C34 C44 C45 121.24(15) . . . . ?
C35 C34 C44 C46 -118.91(15) . . . . ?
C35 C34 C44 C47 0.71(19) . . . . ?
C35 C36 C37 N2 -177.31(13) . . . . ?
C35 C36 C37 C32 3.4(2) . . . . ?
C37 N2 C27 C22 -179.31(12) . . . . ?
C37 N2 C27 C26 0.12(14) . . . . ?
C37 N2 C38 C39 173.26(12) . . . . ?
C37 N2 C38 C43 -7.6(2) . . . . ?
C37 C32 C33 C34 1.1(2) . . . . ?
C38 N2 C27 C22 -3.3(2) . . . . ?
C38 N2 C27 C26 176.13(11) . . . . ?
C38 N2 C37 C32 -173.80(13) . . . . ?
C38 N2 C37 C36 6.9(2) . . . . ?
C38 C39 C40 N1 177.14(11) . . . . ?
C38 C39 C40 C41 -5.26(19) . . . . ?
C38 C39 B1 C15 171.20(12) . . . . ?
C38 C39 B1 C22 -7.81(19) . . . . ?
C39 C38 C43 C42 0.9(2) . . . . ?
C39 C40 C41 C42 3.7(2) . . . . ?
C40 N1 C8 C7 -172.38(13) . . . . ?
C40 N1 C8 C9 13.2(2) . . . . ?
C40 N1 C16 C11 172.94(12) . . . . ?
C40 N1 C16 C15 -7.9(2) . . . . ?
C40 C39 B1 C15 -3.48(19) . . . . ?
C40 C39 B1 C22 177.51(12) . . . . ?
C40 C41 C42 C43 0.4(2) . . . . ?
C41 C42 C43 C38 -2.7(2) . . . . ?
C43 C38 C39 C40 2.90(19) . . . . ?
C43 C38 C39 B1 -171.99(13) . . . . ?
C44 C34 C35 C36 176.25(13) . . . . ?
B1 C15 C16 N1 -4.3(2) . . . . ?
B1 C15 C16 C11 174.77(13) . . . . ?
B1 C22 C23 C24 -179.43(13) . . . . ?
B1 C22 C27 N2 2.3(2) . . . . ?
B1 C22 C27 C26 -177.05(12) . . . . ?
B1 C39 C40 N1 -7.93(19) . . . . ?
B1 C39 C40 C41 169.67(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
