# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Compound4a
_database_code_depnum_ccdc_archive 'CCDC 2362579'
loop_
_audit_author_name
_audit_author_address
'Maximilian Rang'
;Uni Wuerzburg
Germany
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-07-04 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         'C41 H59 B N4'
_chemical_formula_sum            'C41 H59 B N4'
_chemical_formula_weight         618.73

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'

_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                   9.959(2)
_cell_length_b                   10.779(4)
_cell_length_c                   18.206(6)
_cell_angle_alpha                81.921(18)
_cell_angle_beta                 74.267(17)
_cell_angle_gamma                88.188(15)
_cell_volume                     1862.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.74


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -1.00 1.00 0.0430
0.00 1.00 1.00 0.0710
0.00 -1.00 -1.00 0.0080
-2.00 0.00 -1.00 0.0200
0.00 -1.00 2.00 0.0500
0.00 1.00 -2.00 0.0220

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            42323
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.690
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7267
_reflns_number_gt                5459
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of all 
atoms of the Azide residues (resi 2 and 12)  were restrained to the same 
value with similarity restraint SIMU. 
The Uii displacement parameters of atoms in residue 12 Azo were restrained 
with ISOR keyword to approximate isotropic behavior. 
The atomic displacement parameters of all atoms of the Azide residues 
(resi 2 and 12)  were restraint with RIGU keyword in ShelXL input ('enhanced 
rigid bond' restraint for all bonds in the connectivity list. Standard values 
of 0.004 for both parameters s1 and s2 were used).
The 1-2 and 1-3 distances of the Azide residues (resi 2 and 12)  
were restrained to the same values with SAME.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+0.8855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7267
_refine_ls_number_parameters     511
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
B1_1 B 0.3841(2) 0.63323(16) 0.24976(10) 0.0206(4) Uani 1 1 d . . . . .
N1_2 N 0.4040(9) 0.7292(9) 0.2864(4) 0.0216(9) Uani 0.875(3) 1 d D U P A 1
N2_2 N 0.4907(2) 0.77728(17) 0.31586(12) 0.0222(5) Uani 0.875(3) 1 d D U P A 1
N3_2 N 0.56014(18) 0.87610(16) 0.27619(9) 0.0224(4) Uani 0.875(3) 1 d D U P A 1
C3_2 C 0.6336(2) 0.93180(19) 0.31948(15) 0.0207(5) Uani 0.875(3) 1 d D U P A 1
C4_2 C 0.7418(2) 1.0125(2) 0.27627(12) 0.0221(5) Uani 0.875(3) 1 d D U P A 1
H4_2 H 0.761368 1.025797 0.221697 0.026 Uiso 0.875(3) 1 calc R U P A 1
C5_2 C 0.8215(3) 1.0739(2) 0.31252(14) 0.0254(6) Uani 0.875(3) 1 d D U P A 1
H5_2 H 0.895822 1.127841 0.282609 0.031 Uiso 0.875(3) 1 calc R U P A 1
C6_2 C 0.7923(5) 1.0561(4) 0.39237(17) 0.0274(7) Uani 0.875(3) 1 d D U P A 1
H6_2 H 0.847181 1.096874 0.417279 0.033 Uiso 0.875(3) 1 calc R U P A 1
C7_2 C 0.6821(4) 0.9781(3) 0.43546(18) 0.0288(6) Uani 0.875(3) 1 d D U P A 1
H7_2 H 0.660498 0.967222 0.490104 0.035 Uiso 0.875(3) 1 calc R U P A 1
C8_2 C 0.6037(2) 0.91622(19) 0.39971(16) 0.0249(5) Uani 0.875(3) 1 d D U P A 1
H8_2 H 0.529041 0.862802 0.429877 0.030 Uiso 0.875(3) 1 calc R U P A 1
N1_12 N 0.413(7) 0.738(7) 0.279(3) 0.021(3) Uani 0.125(3) 1 d D U P A 2
N2_12 N 0.5049(18) 0.8135(15) 0.2881(8) 0.0217(19) Uani 0.125(3) 1 d D U P A 2
N3_12 N 0.5145(12) 0.8047(10) 0.3575(6) 0.0241(16) Uani 0.125(3) 1 d D U P A 2
C3_12 C 0.6079(15) 0.8977(14) 0.3615(11) 0.0224(17) Uani 0.125(3) 1 d D U P A 2
C4_12 C 0.6937(19) 0.9670(16) 0.2991(10) 0.0226(17) Uani 0.125(3) 1 d D U P A 2
H4_12 H 0.686771 0.957255 0.249160 0.027 Uiso 0.125(3) 1 calc R U P A 2
C5_12 C 0.791(2) 1.051(2) 0.3056(12) 0.026(2) Uani 0.125(3) 1 d D U P A 2
H5_12 H 0.854119 1.094684 0.261280 0.031 Uiso 0.125(3) 1 calc R U P A 2
C6_12 C 0.792(4) 1.070(3) 0.3787(13) 0.028(2) Uani 0.125(3) 1 d D U P A 2
H6_12 H 0.849777 1.133157 0.386227 0.033 Uiso 0.125(3) 1 calc R U P A 2
C7_12 C 0.707(3) 0.995(3) 0.4415(14) 0.028(2) Uani 0.125(3) 1 d D U P A 2
H7_12 H 0.713031 1.003093 0.491782 0.034 Uiso 0.125(3) 1 calc R U P A 2
C8_12 C 0.6162(19) 0.9088(16) 0.4336(10) 0.029(2) Uani 0.125(3) 1 d D U P A 2
H8_12 H 0.559954 0.858146 0.477338 0.035 Uiso 0.125(3) 1 calc R U P A 2
C1_3 C 0.50486(17) 0.54159(14) 0.21223(9) 0.0199(3) Uani 1 1 d . . . . .
C2_3 C 0.53808(17) 0.43243(14) 0.25639(9) 0.0210(3) Uani 1 1 d . . . . .
C3_3 C 0.64191(18) 0.35260(15) 0.22239(9) 0.0232(4) Uani 1 1 d . . . . .
H3_3 H 0.662614 0.279358 0.252881 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.71631(18) 0.37663(15) 0.14522(9) 0.0236(4) Uani 1 1 d . . . . .
C5_3 C 0.68696(18) 0.48641(15) 0.10268(9) 0.0240(4) Uani 1 1 d . . . . .
H5_3 H 0.738391 0.505643 0.050247 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.58413(17) 0.56950(14) 0.13458(9) 0.0208(3) Uani 1 1 d . . . . .
C1_4 C 0.14065(17) 0.81225(14) 0.30402(9) 0.0196(3) Uani 1 1 d . . . . .
C2_4 C 0.18027(17) 0.92504(14) 0.25455(9) 0.0227(4) Uani 1 1 d . . . . .
C3_4 C 0.19091(19) 1.03108(15) 0.28891(10) 0.0271(4) Uani 1 1 d . . . . .
H3_4 H 0.218192 1.108713 0.257084 0.033 Uiso 1 1 calc R U . . .
C4_4 C 0.16305(19) 1.02620(15) 0.36731(10) 0.0280(4) Uani 1 1 d . . . . .
H4_4 H 0.168993 1.100142 0.389197 0.034 Uiso 1 1 calc R U . . .
C5_4 C 0.12636(19) 0.91360(15) 0.41433(10) 0.0263(4) Uani 1 1 d . . . . .
H5_4 H 0.107767 0.911134 0.468532 0.032 Uiso 1 1 calc R U . . .
C6_4 C 0.11596(17) 0.80376(14) 0.38432(9) 0.0214(3) Uani 1 1 d . . . . .
C1_5 C 0.22485(17) 0.61898(14) 0.24855(9) 0.0191(3) Uani 1 1 d . . . . .
C2_5 C 0.16689(18) 0.51550(15) 0.21641(10) 0.0235(4) Uani 1 1 d . . . . .
C3_5 C 0.00800(18) 0.53092(15) 0.24512(10) 0.0265(4) Uani 1 1 d . . . . .
H3A_5 H -0.037255 0.514866 0.205170 0.032 Uiso 1 1 calc R U . . .
H3AB_5 H -0.030534 0.471132 0.292230 0.032 Uiso 1 1 calc R U . . .
C4_5 C -0.01795(17) 0.66555(15) 0.26235(10) 0.0236(4) Uani 1 1 d . . . . .
N5_5 N 0.12446(14) 0.69827(11) 0.27179(7) 0.0183(3) Uani 1 1 d . . . . .
C6_5 C 0.2078(2) 0.38293(15) 0.24492(12) 0.0330(4) Uani 1 1 d . . . . .
H6A_5 H 0.308307 0.371750 0.223801 0.049 Uiso 1 1 calc R U . . .
H6B_5 H 0.156621 0.321441 0.227888 0.049 Uiso 1 1 calc R U . . .
H6C_5 H 0.184743 0.370785 0.301321 0.049 Uiso 1 1 calc R U . . .
C7_5 C 0.2228(2) 0.54024(18) 0.12830(10) 0.0321(4) Uani 1 1 d . . . . .
H7A_5 H 0.179720 0.480923 0.105203 0.048 Uiso 1 1 calc R U . . .
H7B_5 H 0.324254 0.529543 0.113674 0.048 Uiso 1 1 calc R U . . .
H7C_5 H 0.200096 0.626042 0.109802 0.048 Uiso 1 1 calc R U . . .
C8_5 C -0.0513(2) 0.75318(17) 0.19618(11) 0.0312(4) Uani 1 1 d . . . . .
H8A_5 H 0.024048 0.749887 0.148985 0.047 Uiso 1 1 calc R U . . .
H8B_5 H -0.060362 0.839069 0.208737 0.047 Uiso 1 1 calc R U . . .
H8C_5 H -0.139164 0.726841 0.188355 0.047 Uiso 1 1 calc R U . . .
C9_5 C -0.13454(18) 0.67556(17) 0.33525(10) 0.0299(4) Uani 1 1 d . . . . .
H9A_5 H -0.224464 0.659194 0.326073 0.045 Uiso 1 1 calc R U . . .
H9B_5 H -0.134444 0.760022 0.349333 0.045 Uiso 1 1 calc R U . . .
H9C_5 H -0.119764 0.613908 0.377266 0.045 Uiso 1 1 calc R U . . .
C1_6 C 0.22382(18) 0.93835(15) 0.16697(10) 0.0256(4) Uani 1 1 d . . . . .
H1_6 H 0.213943 0.854647 0.151197 0.031 Uiso 1 1 calc R U . . .
C2_6 C 0.37734(19) 0.97942(16) 0.13590(11) 0.0316(4) Uani 1 1 d . . . . .
H2A_6 H 0.408306 0.975609 0.080380 0.047 Uiso 1 1 calc R U . . .
H2B_6 H 0.434597 0.923399 0.162018 0.047 Uiso 1 1 calc R U . . .
H2C_6 H 0.387120 1.065466 0.145470 0.047 Uiso 1 1 calc R U . . .
C3_6 C 0.1335(2) 1.03269(17) 0.13032(11) 0.0338(4) Uani 1 1 d . . . . .
H3A_6 H 0.159352 1.031783 0.074484 0.051 Uiso 1 1 calc R U . . .
H3B_6 H 0.148713 1.116905 0.141102 0.051 Uiso 1 1 calc R U . . .
H3C_6 H 0.034886 1.009499 0.152009 0.051 Uiso 1 1 calc R U . . .
C1_7 C 0.08900(19) 0.68162(15) 0.43953(9) 0.0250(4) Uani 1 1 d . . . . .
H1_7 H 0.075994 0.613440 0.410032 0.030 Uiso 1 1 calc R U . . .
C2_7 C 0.2145(2) 0.64787(16) 0.47211(10) 0.0301(4) Uani 1 1 d . . . . .
H2A_7 H 0.298762 0.643894 0.429555 0.045 Uiso 1 1 calc R U . . .
H2B_7 H 0.197980 0.566256 0.504561 0.045 Uiso 1 1 calc R U . . .
H2C_7 H 0.226922 0.711932 0.502995 0.045 Uiso 1 1 calc R U . . .
C3_7 C -0.0432(2) 0.68768(17) 0.50592(10) 0.0325(4) Uani 1 1 d . . . . .
H3A_7 H -0.121388 0.716730 0.485003 0.049 Uiso 1 1 calc R U . . .
H3B_7 H -0.028080 0.746050 0.539640 0.049 Uiso 1 1 calc R U . . .
H3C_7 H -0.064759 0.604145 0.535524 0.049 Uiso 1 1 calc R U . . .
C1_8 C 0.56360(18) 0.69248(14) 0.08649(9) 0.0224(4) Uani 1 1 d . . . . .
H1_8 H 0.469066 0.724607 0.110947 0.027 Uiso 1 1 calc R U . . .
C2_8 C 0.67129(18) 0.78962(15) 0.08858(10) 0.0257(4) Uani 1 1 d . . . . .
H2A_8 H 0.765516 0.757563 0.068886 0.039 Uiso 1 1 calc R U . . .
H2B_8 H 0.658072 0.805598 0.141750 0.039 Uiso 1 1 calc R U . . .
H2C_8 H 0.659087 0.867778 0.056438 0.039 Uiso 1 1 calc R U . . .
C3_8 C 0.5701(2) 0.68148(16) 0.00283(10) 0.0293(4) Uani 1 1 d . . . . .
H3A_8 H 0.541687 0.760952 -0.021808 0.044 Uiso 1 1 calc R U . . .
H3B_8 H 0.507016 0.614397 0.001425 0.044 Uiso 1 1 calc R U . . .
H3C_8 H 0.665664 0.662026 -0.024784 0.044 Uiso 1 1 calc R U . . .
C1_9 C 0.82060(19) 0.27964(15) 0.11051(10) 0.0267(4) Uani 1 1 d . . . . .
H1_9 H 0.852761 0.230952 0.153481 0.032 Uiso 1 1 calc R U . . .
C2_9 C 0.7491(2) 0.18711(18) 0.07641(12) 0.0388(5) Uani 1 1 d . . . . .
H2A_9 H 0.715952 0.232024 0.034072 0.058 Uiso 1 1 calc R U . . .
H2B_9 H 0.669744 0.147327 0.116429 0.058 Uiso 1 1 calc R U . . .
H2C_9 H 0.815796 0.122773 0.056921 0.058 Uiso 1 1 calc R U . . .
C3_9 C 0.9491(2) 0.33625(17) 0.05066(11) 0.0333(4) Uani 1 1 d . . . . .
H3A_9 H 1.017297 0.270174 0.036539 0.050 Uiso 1 1 calc R U . . .
H3B_9 H 0.990432 0.399304 0.071999 0.050 Uiso 1 1 calc R U . . .
H3C_9 H 0.922677 0.375831 0.004810 0.050 Uiso 1 1 calc R U . . .
C1_10 C 0.46378(18) 0.40132(15) 0.34179(9) 0.0231(4) Uani 1 1 d . . . . .
H1_10 H 0.370880 0.443334 0.350861 0.028 Uiso 1 1 calc R U . . .
C2_10 C 0.5443(2) 0.45451(17) 0.39094(10) 0.0319(4) Uani 1 1 d . . . . .
H2A_10 H 0.638283 0.419010 0.380886 0.048 Uiso 1 1 calc R U . . .
H2B_10 H 0.495377 0.432760 0.445570 0.048 Uiso 1 1 calc R U . . .
H2C_10 H 0.550815 0.545871 0.377887 0.048 Uiso 1 1 calc R U . . .
C3_10 C 0.4374(2) 0.26121(16) 0.36881(10) 0.0313(4) Uani 1 1 d . . . . .
H3A_10 H 0.396426 0.225220 0.333241 0.047 Uiso 1 1 calc R U . . .
H3B_10 H 0.373024 0.249090 0.420613 0.047 Uiso 1 1 calc R U . . .
H3C_10 H 0.525874 0.219522 0.369897 0.047 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
B1_1 N1_12 1.38(5) . ?
B1_1 N1_2 1.354(7) . ?
B1_1 C1_3 1.599(2) . ?
B1_1 C1_5 1.605(3) . ?
N1_2 N2_2 1.288(4) . ?
N2_2 N3_2 1.301(2) . ?
N3_2 C3_2 1.411(3) . ?
C3_2 C4_2 1.394(3) . ?
C3_2 C8_2 1.396(3) . ?
C4_2 C5_2 1.394(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.390(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.390(4) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.382(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 H8_2 0.9500 . ?
N1_12 N2_12 1.300(18) . ?
N2_12 N3_12 1.282(13) . ?
N3_12 C3_12 1.411(13) . ?
C3_12 C8_12 1.360(15) . ?
C3_12 C4_12 1.362(15) . ?
C4_12 C5_12 1.388(16) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.378(17) . ?
C5_12 H5_12 0.9500 . ?
C6_12 C7_12 1.394(17) . ?
C6_12 H6_12 0.9500 . ?
C7_12 C8_12 1.363(16) . ?
C7_12 H7_12 0.9500 . ?
C8_12 H8_12 0.9500 . ?
C1_3 C2_3 1.412(2) . ?
C1_3 C6_3 1.415(2) . ?
C2_3 C3_3 1.393(2) . ?
C2_3 C1_10 1.524(2) . ?
C3_3 C4_3 1.391(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.389(2) . ?
C4_3 C1_9 1.527(2) . ?
C5_3 C6_3 1.398(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C1_8 1.523(2) . ?
C1_4 C2_4 1.405(2) . ?
C1_4 C6_4 1.405(2) . ?
C1_4 N5_5 1.4649(19) . ?
C2_4 C3_4 1.398(2) . ?
C2_4 C1_6 1.522(2) . ?
C3_4 C4_4 1.372(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.381(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.390(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C1_7 1.523(2) . ?
C1_5 N5_5 1.314(2) . ?
C1_5 C2_5 1.526(2) . ?
C2_5 C6_5 1.532(2) . ?
C2_5 C7_5 1.536(2) . ?
C2_5 C3_5 1.537(2) . ?
C3_5 C4_5 1.527(2) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3AB_5 0.9900 . ?
C4_5 C9_5 1.522(2) . ?
C4_5 C8_5 1.527(2) . ?
C4_5 N5_5 1.532(2) . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C1_6 C2_6 1.535(2) . ?
C1_6 C3_6 1.538(2) . ?
C1_6 H1_6 1.0000 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C1_7 C3_7 1.534(2) . ?
C1_7 C2_7 1.536(3) . ?
C1_7 H1_7 1.0000 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C1_8 C3_8 1.528(2) . ?
C1_8 C2_8 1.534(2) . ?
C1_8 H1_8 1.0000 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C1_9 C3_9 1.518(2) . ?
C1_9 C2_9 1.532(3) . ?
C1_9 H1_9 1.0000 . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C1_10 C2_10 1.528(2) . ?
C1_10 C3_10 1.529(2) . ?
C1_10 H1_10 1.0000 . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 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
N1_12 B1_1 C1_3 122(3) . . ?
N1_2 B1_1 C1_3 124.2(5) . . ?
N1_12 B1_1 C1_5 115(3) . . ?
N1_2 B1_1 C1_5 112.9(5) . . ?
C1_3 B1_1 C1_5 122.85(14) . . ?
N2_2 N1_2 B1_1 143.8(10) . . ?
N1_2 N2_2 N3_2 117.0(4) . . ?
N2_2 N3_2 C3_2 111.57(18) . . ?
C4_2 C3_2 C8_2 118.95(19) . . ?
C4_2 C3_2 N3_2 115.1(2) . . ?
C8_2 C3_2 N3_2 125.9(2) . . ?
C5_2 C4_2 C3_2 120.5(2) . . ?
C5_2 C4_2 H4_2 119.7 . . ?
C3_2 C4_2 H4_2 119.7 . . ?
C6_2 C5_2 C4_2 120.0(2) . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C7_2 119.4(3) . . ?
C5_2 C6_2 H6_2 120.3 . . ?
C7_2 C6_2 H6_2 120.3 . . ?
C8_2 C7_2 C6_2 120.8(3) . . ?
C8_2 C7_2 H7_2 119.6 . . ?
C6_2 C7_2 H7_2 119.6 . . ?
C7_2 C8_2 C3_2 120.3(2) . . ?
C7_2 C8_2 H8_2 119.8 . . ?
C3_2 C8_2 H8_2 119.8 . . ?
B1_1 N1_12 N2_12 149(7) . . ?
N3_12 N2_12 N1_12 114(3) . . ?
N2_12 N3_12 C3_12 108.8(13) . . ?
C8_12 C3_12 C4_12 120.1(13) . . ?
C8_12 C3_12 N3_12 115.3(15) . . ?
C4_12 C3_12 N3_12 124.5(15) . . ?
C3_12 C4_12 C5_12 122.5(13) . . ?
C3_12 C4_12 H4_12 118.7 . . ?
C5_12 C4_12 H4_12 118.7 . . ?
C6_12 C5_12 C4_12 117.5(16) . . ?
C6_12 C5_12 H5_12 121.2 . . ?
C4_12 C5_12 H5_12 121.2 . . ?
C5_12 C6_12 C7_12 118.6(19) . . ?
C5_12 C6_12 H6_12 120.7 . . ?
C7_12 C6_12 H6_12 120.7 . . ?
C8_12 C7_12 C6_12 122.6(19) . . ?
C8_12 C7_12 H7_12 118.7 . . ?
C6_12 C7_12 H7_12 118.7 . . ?
C3_12 C8_12 C7_12 118.4(16) . . ?
C3_12 C8_12 H8_12 120.8 . . ?
C7_12 C8_12 H8_12 120.8 . . ?
C2_3 C1_3 C6_3 118.14(14) . . ?
C2_3 C1_3 B1_1 120.84(14) . . ?
C6_3 C1_3 B1_1 120.98(14) . . ?
C3_3 C2_3 C1_3 120.04(15) . . ?
C3_3 C2_3 C1_10 118.99(14) . . ?
C1_3 C2_3 C1_10 120.96(14) . . ?
C4_3 C3_3 C2_3 122.13(15) . . ?
C4_3 C3_3 H3_3 118.9 . . ?
C2_3 C3_3 H3_3 118.9 . . ?
C5_3 C4_3 C3_3 117.68(15) . . ?
C5_3 C4_3 C1_9 123.22(15) . . ?
C3_3 C4_3 C1_9 119.04(15) . . ?
C4_3 C5_3 C6_3 122.07(15) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 C1_3 119.83(14) . . ?
C5_3 C6_3 C1_8 119.50(14) . . ?
C1_3 C6_3 C1_8 120.59(14) . . ?
C2_4 C1_4 C6_4 122.39(14) . . ?
C2_4 C1_4 N5_5 119.66(14) . . ?
C6_4 C1_4 N5_5 117.96(13) . . ?
C3_4 C2_4 C1_4 116.93(15) . . ?
C3_4 C2_4 C1_6 117.66(15) . . ?
C1_4 C2_4 C1_6 125.21(14) . . ?
C4_4 C3_4 C2_4 121.85(16) . . ?
C4_4 C3_4 H3_4 119.1 . . ?
C2_4 C3_4 H3_4 119.1 . . ?
C3_4 C4_4 C5_4 119.85(15) . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 121.61(16) . . ?
C4_4 C5_4 H5_4 119.2 . . ?
C6_4 C5_4 H5_4 119.2 . . ?
C5_4 C6_4 C1_4 117.32(15) . . ?
C5_4 C6_4 C1_7 118.10(15) . . ?
C1_4 C6_4 C1_7 124.43(14) . . ?
N5_5 C1_5 C2_5 108.87(14) . . ?
N5_5 C1_5 B1_1 125.32(14) . . ?
C2_5 C1_5 B1_1 125.73(13) . . ?
C1_5 C2_5 C6_5 114.16(14) . . ?
C1_5 C2_5 C7_5 107.07(14) . . ?
C6_5 C2_5 C7_5 109.00(14) . . ?
C1_5 C2_5 C3_5 103.52(13) . . ?
C6_5 C2_5 C3_5 109.74(14) . . ?
C7_5 C2_5 C3_5 113.36(14) . . ?
C4_5 C3_5 C2_5 106.91(13) . . ?
C4_5 C3_5 H3A_5 110.3 . . ?
C2_5 C3_5 H3A_5 110.3 . . ?
C4_5 C3_5 H3AB_5 110.3 . . ?
C2_5 C3_5 H3AB_5 110.3 . . ?
H3A_5 C3_5 H3AB_5 108.6 . . ?
C9_5 C4_5 C3_5 112.85(14) . . ?
C9_5 C4_5 C8_5 108.28(15) . . ?
C3_5 C4_5 C8_5 112.91(14) . . ?
C9_5 C4_5 N5_5 111.75(14) . . ?
C3_5 C4_5 N5_5 100.36(12) . . ?
C8_5 C4_5 N5_5 110.59(13) . . ?
C1_5 N5_5 C1_4 125.05(14) . . ?
C1_5 N5_5 C4_5 115.25(13) . . ?
C1_4 N5_5 C4_5 119.70(12) . . ?
C2_5 C6_5 H6A_5 109.5 . . ?
C2_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C2_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C4_5 C9_5 H9A_5 109.5 . . ?
C4_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C4_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C2_4 C1_6 C2_6 110.12(15) . . ?
C2_4 C1_6 C3_6 112.58(14) . . ?
C2_6 C1_6 C3_6 109.08(14) . . ?
C2_4 C1_6 H1_6 108.3 . . ?
C2_6 C1_6 H1_6 108.3 . . ?
C3_6 C1_6 H1_6 108.3 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C6_4 C1_7 C3_7 112.01(14) . . ?
C6_4 C1_7 C2_7 110.70(14) . . ?
C3_7 C1_7 C2_7 109.69(15) . . ?
C6_4 C1_7 H1_7 108.1 . . ?
C3_7 C1_7 H1_7 108.1 . . ?
C2_7 C1_7 H1_7 108.1 . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C1_7 C3_7 H3A_7 109.5 . . ?
C1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C6_3 C1_8 C3_8 114.54(13) . . ?
C6_3 C1_8 C2_8 109.90(14) . . ?
C3_8 C1_8 C2_8 109.49(14) . . ?
C6_3 C1_8 H1_8 107.5 . . ?
C3_8 C1_8 H1_8 107.5 . . ?
C2_8 C1_8 H1_8 107.5 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C1_8 C3_8 H3A_8 109.5 . . ?
C1_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C3_9 C1_9 C4_3 113.86(14) . . ?
C3_9 C1_9 C2_9 110.22(15) . . ?
C4_3 C1_9 C2_9 110.34(15) . . ?
C3_9 C1_9 H1_9 107.4 . . ?
C4_3 C1_9 H1_9 107.4 . . ?
C2_9 C1_9 H1_9 107.4 . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
C1_9 C3_9 H3A_9 109.5 . . ?
C1_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C1_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C2_3 C1_10 C2_10 110.76(14) . . ?
C2_3 C1_10 C3_10 113.82(13) . . ?
C2_10 C1_10 C3_10 109.67(14) . . ?
C2_3 C1_10 H1_10 107.4 . . ?
C2_10 C1_10 H1_10 107.4 . . ?
C3_10 C1_10 H1_10 107.4 . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?

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
C1_3 B1_1 N1_2 N2_2 -13.1(12) . . . . ?
C1_5 B1_1 N1_2 N2_2 166.1(8) . . . . ?
B1_1 N1_2 N2_2 N3_2 103.7(10) . . . . ?
N1_2 N2_2 N3_2 C3_2 170.3(6) . . . . ?
N2_2 N3_2 C3_2 C4_2 161.30(17) . . . . ?
N2_2 N3_2 C3_2 C8_2 -21.1(3) . . . . ?
C8_2 C3_2 C4_2 C5_2 1.8(3) . . . . ?
N3_2 C3_2 C4_2 C5_2 179.6(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.8(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 -0.8(6) . . . . ?
C5_2 C6_2 C7_2 C8_2 1.4(7) . . . . ?
C6_2 C7_2 C8_2 C3_2 -0.4(5) . . . . ?
C4_2 C3_2 C8_2 C7_2 -1.2(3) . . . . ?
N3_2 C3_2 C8_2 C7_2 -178.7(3) . . . . ?
C1_3 B1_1 N1_12 N2_12 7(11) . . . . ?
C1_5 B1_1 N1_12 N2_12 -167(9) . . . . ?
B1_1 N1_12 N2_12 N3_12 -109(9) . . . . ?
N1_12 N2_12 N3_12 C3_12 -175(5) . . . . ?
N2_12 N3_12 C3_12 C8_12 172.8(15) . . . . ?
N2_12 N3_12 C3_12 C4_12 -12(2) . . . . ?
C8_12 C3_12 C4_12 C5_12 -1(3) . . . . ?
N3_12 C3_12 C4_12 C5_12 -175.4(18) . . . . ?
C3_12 C4_12 C5_12 C6_12 -4(4) . . . . ?
C4_12 C5_12 C6_12 C7_12 7(5) . . . . ?
C5_12 C6_12 C7_12 C8_12 -5(6) . . . . ?
C4_12 C3_12 C8_12 C7_12 3(3) . . . . ?
N3_12 C3_12 C8_12 C7_12 178(2) . . . . ?
C6_12 C7_12 C8_12 C3_12 0(5) . . . . ?
N1_12 B1_1 C1_3 C2_3 95(3) . . . . ?
N1_2 B1_1 C1_3 C2_3 87.9(4) . . . . ?
C1_5 B1_1 C1_3 C2_3 -91.3(2) . . . . ?
N1_12 B1_1 C1_3 C6_3 -83(3) . . . . ?
N1_2 B1_1 C1_3 C6_3 -90.2(4) . . . . ?
C1_5 B1_1 C1_3 C6_3 90.7(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -3.0(2) . . . . ?
B1_1 C1_3 C2_3 C3_3 178.90(15) . . . . ?
C6_3 C1_3 C2_3 C1_10 175.79(14) . . . . ?
B1_1 C1_3 C2_3 C1_10 -2.3(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.3(3) . . . . ?
C1_10 C2_3 C3_3 C4_3 -178.47(15) . . . . ?
C2_3 C3_3 C4_3 C5_3 2.0(3) . . . . ?
C2_3 C3_3 C4_3 C1_9 -175.27(16) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.7(3) . . . . ?
C1_9 C4_3 C5_3 C6_3 175.50(16) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.0(3) . . . . ?
C4_3 C5_3 C6_3 C1_8 175.93(15) . . . . ?
C2_3 C1_3 C6_3 C5_3 3.3(2) . . . . ?
B1_1 C1_3 C6_3 C5_3 -178.58(15) . . . . ?
C2_3 C1_3 C6_3 C1_8 -173.59(15) . . . . ?
B1_1 C1_3 C6_3 C1_8 4.5(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.6(2) . . . . ?
N5_5 C1_4 C2_4 C3_4 178.60(15) . . . . ?
C6_4 C1_4 C2_4 C1_6 173.00(16) . . . . ?
N5_5 C1_4 C2_4 C1_6 -6.8(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.5(3) . . . . ?
C1_6 C2_4 C3_4 C4_4 -175.55(16) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.5(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.3(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.7(3) . . . . ?
C4_4 C5_4 C6_4 C1_7 174.07(16) . . . . ?
C2_4 C1_4 C6_4 C5_4 2.7(2) . . . . ?
N5_5 C1_4 C6_4 C5_4 -177.54(15) . . . . ?
C2_4 C1_4 C6_4 C1_7 -172.76(16) . . . . ?
N5_5 C1_4 C6_4 C1_7 7.0(2) . . . . ?
N1_12 B1_1 C1_5 N5_5 1(3) . . . . ?
N1_2 B1_1 C1_5 N5_5 7.7(4) . . . . ?
C1_3 B1_1 C1_5 N5_5 -173.11(15) . . . . ?
N1_12 B1_1 C1_5 C2_5 177(3) . . . . ?
N1_2 B1_1 C1_5 C2_5 -175.8(4) . . . . ?
C1_3 B1_1 C1_5 C2_5 3.4(2) . . . . ?
N5_5 C1_5 C2_5 C6_5 -133.79(15) . . . . ?
B1_1 C1_5 C2_5 C6_5 49.2(2) . . . . ?
N5_5 C1_5 C2_5 C7_5 105.48(15) . . . . ?
B1_1 C1_5 C2_5 C7_5 -71.50(19) . . . . ?
N5_5 C1_5 C2_5 C3_5 -14.55(17) . . . . ?
B1_1 C1_5 C2_5 C3_5 168.47(14) . . . . ?
C1_5 C2_5 C3_5 C4_5 22.24(17) . . . . ?
C6_5 C2_5 C3_5 C4_5 144.49(14) . . . . ?
C7_5 C2_5 C3_5 C4_5 -93.39(16) . . . . ?
C2_5 C3_5 C4_5 C9_5 -139.87(15) . . . . ?
C2_5 C3_5 C4_5 C8_5 96.93(17) . . . . ?
C2_5 C3_5 C4_5 N5_5 -20.81(16) . . . . ?
C2_5 C1_5 N5_5 C1_4 -178.08(13) . . . . ?
B1_1 C1_5 N5_5 C1_4 -1.1(2) . . . . ?
C2_5 C1_5 N5_5 C4_5 1.16(18) . . . . ?
B1_1 C1_5 N5_5 C4_5 178.16(14) . . . . ?
C2_4 C1_4 N5_5 C1_5 88.5(2) . . . . ?
C6_4 C1_4 N5_5 C1_5 -91.33(19) . . . . ?
C2_4 C1_4 N5_5 C4_5 -90.76(18) . . . . ?
C6_4 C1_4 N5_5 C4_5 89.46(18) . . . . ?
C9_5 C4_5 N5_5 C1_5 132.54(15) . . . . ?
C3_5 C4_5 N5_5 C1_5 12.68(17) . . . . ?
C8_5 C4_5 N5_5 C1_5 -106.76(16) . . . . ?
C9_5 C4_5 N5_5 C1_4 -48.17(19) . . . . ?
C3_5 C4_5 N5_5 C1_4 -168.03(13) . . . . ?
C8_5 C4_5 N5_5 C1_4 72.53(18) . . . . ?
C3_4 C2_4 C1_6 C2_6 59.5(2) . . . . ?
C1_4 C2_4 C1_6 C2_6 -115.05(18) . . . . ?
C3_4 C2_4 C1_6 C3_6 -62.4(2) . . . . ?
C1_4 C2_4 C1_6 C3_6 122.98(18) . . . . ?
C5_4 C6_4 C1_7 C3_7 56.1(2) . . . . ?
C1_4 C6_4 C1_7 C3_7 -128.52(17) . . . . ?
C5_4 C6_4 C1_7 C2_7 -66.7(2) . . . . ?
C1_4 C6_4 C1_7 C2_7 108.71(18) . . . . ?
C5_3 C6_3 C1_8 C3_8 42.0(2) . . . . ?
C1_3 C6_3 C1_8 C3_8 -141.08(16) . . . . ?
C5_3 C6_3 C1_8 C2_8 -81.72(19) . . . . ?
C1_3 C6_3 C1_8 C2_8 95.19(18) . . . . ?
C5_3 C4_3 C1_9 C3_9 38.0(2) . . . . ?
C3_3 C4_3 C1_9 C3_9 -144.86(17) . . . . ?
C5_3 C4_3 C1_9 C2_9 -86.5(2) . . . . ?
C3_3 C4_3 C1_9 C2_9 90.6(2) . . . . ?
C3_3 C2_3 C1_10 C2_10 86.63(19) . . . . ?
C1_3 C2_3 C1_10 C2_10 -92.15(19) . . . . ?
C3_3 C2_3 C1_10 C3_10 -37.5(2) . . . . ?
C1_3 C2_3 C1_10 C3_10 143.74(16) . . . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_Compound7b
_database_code_depnum_ccdc_archive 'CCDC 2362586'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;Uni Wuerzburg
Germany
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3i (K.Radacki, 2005-22)'
_audit_creation_date             2022-08-11
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C36 H56 B N5 O'
_chemical_formula_sum            'C36 H56 B N5 O'
_chemical_formula_weight         585.66
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.16230(10)
_cell_length_b                   10.46690(10)
_cell_length_c                   17.7919(3)
_cell_angle_alpha                80.9440(10)
_cell_angle_beta                 74.9360(10)
_cell_angle_gamma                71.0580(10)
_cell_volume                     1722.96(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24350
_cell_measurement_theta_min      4.4620
_cell_measurement_theta_max      74.8460

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.149
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution. For data collection the 
 crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.0788
-2 -1 1 0.1518
-2 -2 1 0.1716
2 1 1 0.1217
1 2 1 0.1654
-2 1 0 0.1358
2 1 2 0.1267
-2 -1 -2 0.0955
0 2 1 0.1878
1 0 2 0.1293
-1 0 -2 0.0916
0 0 -1 0.0504
0 0 1 0.0988
0 -1 0 0.1888
-1 2 -2 0.1112
0 1 -2 0.0648
2 1 -2 0.0831
0 -1 -2 0.1287

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     83.00 136.00   0.50    0.10    --   85.25  20.00-112.02  106
  2  ω     87.00 137.00   0.50    0.10    --   85.25  23.00 -30.00  100
  3  ω     78.00 137.00   0.50    0.10    --   85.25  22.00   7.77  118
  4  ω    101.00 130.00   0.50    0.10    --   85.25  59.00  21.92   58
  5  ω     96.00 122.00   0.50    0.10    --   82.31  15.00 150.00   52
  6  ω     97.00 122.00   0.50    0.10    --   85.25  41.00 179.60   50
  7  ω     52.00  95.00   0.50    0.10    --   82.31  15.00 150.00   86
  8  ω     57.00 107.00   0.50    0.10    --   82.31  15.00  90.00  100
  9  ω     98.00 130.00   0.50    0.10    --   82.31  15.00 -90.00   64
 10  ω     87.00 132.00   0.50    0.10    --   82.31  15.00-150.00   90
 11  ω   -130.00 -92.00   0.50    0.10    --  -79.50 -41.00-173.79   76
 12  ω   -108.00 -75.00   0.50    0.10    --  -62.00 -52.00-112.66   66
 13  ω   -115.00 -86.00   0.50    0.10    --  -70.00 -53.00 -60.54   58
 14  ω   -122.00 -95.00   0.50    0.10    --  -79.50 -50.00-119.79   54
 15  ω   -121.00 -95.00   0.50    0.10    --  -79.50 -64.00 -29.51   52
 16  ω   -107.00 -82.00   0.50    0.10    --  -58.00 -49.00-147.70   50
 17  ω   -126.00 -95.00   0.50    0.10    --  -79.50 -49.00 -72.56   62
 18  ω   -118.00 -89.00   0.50    0.10    --  -70.00 -44.00  13.37   58
 19  ω   -101.00 -69.00   0.50    0.10    --  -54.00 -43.00  59.52   64
 20  ω   -117.00 -85.00   0.50    0.10    --  -70.00 -52.00 130.00   64
 21  ω   -122.00 -95.00   0.50    0.10    --  -79.50 -65.00 170.07   54
 22  ω    -93.00 -59.00   0.50    0.10    --  -46.00 -51.00 170.74   68
 23  ω    -88.00 -51.00   0.50    0.10    --  -79.50  99.00 127.15   74
 24  ω    -84.00 -11.00   0.50    0.10    --  -60.19 116.00 -57.00  146
 25  ω    -93.00 -21.00   0.50    0.10    --  -69.72 116.00 -57.00  144
 26  ω    -97.00 -31.00   0.50    0.10    --  -76.37 116.00 -57.00  132
 27  ω    -88.00 -45.00   0.50    0.10    --  -76.37 112.00-120.00   86
 28  ω   -128.00 -99.00   0.50    0.10    --  -79.50-120.00 -87.16   58
 29  ω     38.00  88.00   0.50    0.10    --   85.25-129.00 -37.13  100
 30  ω     38.00  97.00   0.50    0.10    --   85.25-131.00 -11.99  118
 31  ω     73.00  99.00   0.50    0.10    --   85.25-126.00 -49.80   52
 32  ω     37.00  69.00   0.50    0.10    --   85.25-126.00 -49.80   64
 33  ω     37.00  62.00   0.50    0.10    --   85.25-124.00-159.20   50
 34  ω     47.00  74.00   0.50    0.10    --   85.25-128.00-152.62   54
 35  ω     72.00 101.00   0.50    0.10    --   85.25-124.00-159.20   58
 36  ω     23.00  95.00   0.50    0.10    --   71.30-116.00-145.00  144
 37  ω     41.00  66.00   0.50    0.10    --   82.31-116.00-145.00   50
 38  ω     14.00  82.00   0.50    0.10    --   58.61-116.00-145.00  136
 39  ω     48.00  93.00   0.50    0.10    --   82.31-112.00-120.00   90
 40  ω     72.00  97.00   0.50    0.10    --   82.31-112.00 -90.00   50
 41  ω     44.00  85.00   0.50    0.10    --   85.25-122.00  -4.21   82
 42  ω     71.00  97.00   0.50    0.10    --   82.31-112.00   0.00   52
 43  ω     72.00  97.00   0.50    0.10    --   82.31-112.00  60.00   50
 44  ω     38.00  66.00   0.50    0.10    --   85.25-121.00 117.10   56
 45  ω     39.00  94.00   0.50    0.10    --   85.25-121.00 139.11  110
 46  ω     48.00  97.00   0.50    0.10    --   82.31-112.00 120.00   98
 47  ω     72.00  97.00   0.50    0.10    --   82.31-112.00 150.00   50
 48  ω     34.00  68.00   0.50    0.10    --   82.31-112.00  60.00   68
 49  ω     40.00  68.00   0.50    0.10    --   82.31-112.00 150.00   56
 50  ω     41.00  95.00   0.50    0.10    --   85.25-107.00  75.39  108
 51  ω     41.00  75.00   0.50    0.10    --   85.25-102.00  90.37   68
 52  ω     50.00  76.00   0.50    0.10    --   82.31-112.00  30.00   52
 53  ω     61.00  97.00   0.50    0.10    --   82.31-112.00 -30.00   72
 54  ω     41.00  92.00   0.50    0.10    --   85.25-101.00   5.74  102
 55  ω     40.00  66.00   0.50    0.10    --   82.31 -95.00  30.00   52
 56  ω     43.00  95.00   0.50    0.10    --   85.25-104.00-106.61  104
 57  ω     72.00  97.00   0.50    0.10    --   82.31-112.00-150.00   50
 58  ω     68.00  93.00   0.50    0.10    --   85.25 -98.00-167.85   50
 59  ω     40.00  65.00   0.50    0.10    --   82.31 -95.00-150.00   50
 60  ω     40.00  65.00   0.50    0.10    --   82.31 -95.00 -90.00   50
 61  ω     31.00  72.00   0.50    0.10    --   71.30 -95.00  60.00   82
 62  ω     43.00  80.00   0.50    0.10    --   82.31 -95.00 150.00   74
 63  ω     46.00  84.00   0.50    0.10    --   85.25 -82.00 145.57   76
 64  ω     48.00  74.00   0.50    0.10    --   85.25 -78.00 -52.35   52
 65  ω    107.00 133.00   0.50    0.10    --   85.25 124.00-102.01   52
 66  ω     93.00 123.00   0.50    0.10    --   85.25 136.00-142.51   60
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1318293000
_diffrn_orient_matrix_UB_12      -0.0511726000
_diffrn_orient_matrix_UB_13      0.0179303000
_diffrn_orient_matrix_UB_21      0.0055270000
_diffrn_orient_matrix_UB_22      -0.0265676000
_diffrn_orient_matrix_UB_23      0.0869503000
_diffrn_orient_matrix_UB_31      -0.0981342000
_diffrn_orient_matrix_UB_32      0.1450726000
_diffrn_orient_matrix_UB_33      0.0145078000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            13828
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         75.073
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13828
_reflns_number_gt                12140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
 measured divided by the number that would be possible theoretically, 
 ignoring centric projections and systematic absences. Completness statistics 
 refer to single and composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8552 33043 3359 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1448 32996 3359 nmt 1.0052 -0.0055 -0.0075 -0.0063 0.9899 0.0367 0.0620
-0.1213 0.9997

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;
 Refined as a 2-component twin. The BASF parameter was refined to 12.7%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1295P)²+0.2646P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13828
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.060
_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_
_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
O001 O 0.85330(13) -0.14231(13) 0.01479(7) 0.0308(3) Uani 1 1 d . . . . .
B1 B 0.50860(18) 0.40086(18) 0.20619(10) 0.0217(4) Uani 1 1 d . . . . .
N002 N 0.49319(14) 0.53574(13) 0.17644(8) 0.0221(3) Uani 1 1 d . . . . .
N003 N 0.65588(14) 0.29539(14) 0.20118(8) 0.0226(3) Uani 1 1 d . . . . .
N004 N 0.30248(14) 0.35245(14) 0.18730(8) 0.0239(3) Uani 1 1 d . . . . .
N005 N 0.72685(14) 0.28105(14) 0.25834(8) 0.0239(3) Uani 1 1 d . . . . .
N006 N 0.66068(14) 0.36460(14) 0.30953(8) 0.0243(3) Uani 1 1 d . . . . .
C007 C 0.63520(16) 0.17135(17) 0.10179(9) 0.0243(3) Uani 1 1 d . . . . .
H007 H 0.548281 0.239039 0.097108 0.029 Uiso 1 1 calc R U . . .
C008 C 0.37908(16) 0.33707(15) 0.23703(9) 0.0217(3) Uani 1 1 d . . . . .
C009 C 0.71126(16) 0.18289(16) 0.15439(9) 0.0228(3) Uani 1 1 d . . . . .
C00A C 0.81411(17) -0.03818(17) 0.06168(10) 0.0263(4) Uani 1 1 d . . . . .
C00B C 0.68589(17) 0.06182(17) 0.05650(9) 0.0249(3) Uani 1 1 d . . . . .
H00B H 0.632674 0.054693 0.021467 0.030 Uiso 1 1 calc R U . . .
C00C C 0.89111(18) -0.02640(18) 0.11301(11) 0.0295(4) Uani 1 1 d . . . . .
H00C H 0.979002 -0.093233 0.116799 0.035 Uiso 1 1 calc R U . . .
C00D C 0.83971(18) 0.08307(18) 0.15887(10) 0.0291(4) Uani 1 1 d . . . . .
H00D H 0.893108 0.089933 0.193877 0.035 Uiso 1 1 calc R U . . .
C00E C 0.80332(18) 0.22215(18) 0.40607(10) 0.0277(4) Uani 1 1 d . . . . .
C00F C 0.35824(18) 0.64799(17) 0.20603(10) 0.0267(4) Uani 1 1 d . . . . .
C00G C 0.61027(18) 0.57815(17) 0.11461(10) 0.0265(4) Uani 1 1 d . . . . .
C00H C 0.79873(19) 0.08587(18) 0.38846(10) 0.0288(4) Uani 1 1 d . . . . .
H00H H 0.738246 0.103964 0.349456 0.035 Uiso 1 1 calc R U . . .
C00I C 0.73774(17) 0.34863(18) 0.36984(9) 0.0260(3) Uani 1 1 d . . . . .
C00J C 0.19446(17) 0.27814(18) 0.21616(10) 0.0281(4) Uani 1 1 d . . . . .
C00K C 0.34590(18) 0.24130(17) 0.30986(9) 0.0266(4) Uani 1 1 d . . . . .
C00L C 0.67246(19) 0.47999(18) 0.05013(10) 0.0318(4) Uani 1 1 d . . . . .
H00A H 0.594533 0.464350 0.033622 0.048 Uiso 1 1 calc R U . . .
H00E H 0.731803 0.393769 0.070021 0.048 Uiso 1 1 calc R U . . .
H00F H 0.730856 0.519008 0.005471 0.048 Uiso 1 1 calc R U . . .
C00M C 0.4010(2) 0.77536(18) 0.20849(10) 0.0317(4) Uani 1 1 d . . . . .
H00G H 0.314537 0.847362 0.230770 0.038 Uiso 1 1 calc R U . . .
H00I H 0.467339 0.753830 0.243914 0.038 Uiso 1 1 calc R U . . .
C00N C 0.5479(2) 0.71713(17) 0.07398(10) 0.0303(4) Uani 1 1 d . . . . .
H00J H 0.626199 0.742868 0.034981 0.036 Uiso 1 1 calc R U . . .
H00K H 0.479550 0.709393 0.045446 0.036 Uiso 1 1 calc R U . . .
C00O C 0.20180(19) 0.2317(2) 0.30199(10) 0.0318(4) Uani 1 1 d . . . . .
H00L H 0.197351 0.137469 0.314713 0.038 Uiso 1 1 calc R U . . .
H00M H 0.121600 0.291325 0.337566 0.038 Uiso 1 1 calc R U . . .
C00P C 0.24688(19) 0.67854(18) 0.15605(11) 0.0324(4) Uani 1 1 d . . . . .
H00N H 0.282595 0.719293 0.104459 0.049 Uiso 1 1 calc R U . . .
H00O H 0.157438 0.741659 0.181714 0.049 Uiso 1 1 calc R U . . .
H00P H 0.229743 0.594121 0.150187 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.73654(19) 0.47072(19) 0.39461(10) 0.0295(4) Uani 1 1 d . . . . .
C00R C 0.9478(2) -0.0039(2) 0.35204(11) 0.0349(4) Uani 1 1 d . . . . .
H00Q H 0.939987 -0.086958 0.337150 0.052 Uiso 1 1 calc R U . . .
H00R H 1.008158 -0.027388 0.390105 0.052 Uiso 1 1 calc R U . . .
H00S H 0.990567 0.045240 0.305620 0.052 Uiso 1 1 calc R U . . .
C00S C 0.8098(2) 0.4632(2) 0.45262(10) 0.0342(4) Uani 1 1 d . . . . .
H00T H 0.812212 0.544475 0.468804 0.041 Uiso 1 1 calc R U . . .
C00T C 0.4604(2) 0.10258(18) 0.30355(11) 0.0334(4) Uani 1 1 d . . . . .
H00U H 0.467969 0.066088 0.254613 0.050 Uiso 1 1 calc R U . . .
H00V H 0.433611 0.040267 0.347762 0.050 Uiso 1 1 calc R U . . .
H00W H 0.552477 0.112891 0.304252 0.050 Uiso 1 1 calc R U . . .
C00U C 0.28832(19) 0.61132(18) 0.29070(10) 0.0312(4) Uani 1 1 d . . . . .
H00X H 0.235925 0.547245 0.291267 0.047 Uiso 1 1 calc R U . . .
H00Y H 0.222134 0.693586 0.314249 0.047 Uiso 1 1 calc R U . . .
H00Z H 0.362306 0.569741 0.320610 0.047 Uiso 1 1 calc R U . . .
C00V C 0.87312(19) 0.2219(2) 0.46436(10) 0.0332(4) Uani 1 1 d . . . . .
H010 H 0.918211 0.137758 0.489262 0.040 Uiso 1 1 calc R U . . .
C00W C 0.98852(18) -0.24097(19) 0.01519(12) 0.0334(4) Uani 1 1 d . . . . .
H011 H 1.005499 -0.308978 -0.021101 0.050 Uiso 1 1 calc R U . . .
H012 H 0.989059 -0.285191 0.067973 0.050 Uiso 1 1 calc R U . . .
H013 H 1.063860 -0.196500 -0.001029 0.050 Uiso 1 1 calc R U . . .
C00X C 0.6552(2) 0.60845(19) 0.36159(11) 0.0337(4) Uani 1 1 d . . . . .
H014 H 0.621056 0.593026 0.316846 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.8784(2) 0.3404(2) 0.48676(11) 0.0364(4) Uani 1 1 d . . . . .
H015 H 0.928901 0.337307 0.525397 0.044 Uiso 1 1 calc R U . . .
C00Z C 0.7306(2) 0.5841(2) 0.14987(11) 0.0360(4) Uani 1 1 d . . . . .
H016 H 0.808669 0.601023 0.107891 0.054 Uiso 1 1 calc R U . . .
H017 H 0.765977 0.497575 0.179324 0.054 Uiso 1 1 calc R U . . .
H018 H 0.694077 0.657323 0.184927 0.054 Uiso 1 1 calc R U . . .
C010 C 0.7297(2) 0.0119(2) 0.46155(11) 0.0390(4) Uani 1 1 d . . . . .
H01A H 0.633101 0.069064 0.482621 0.058 Uiso 1 1 calc R U . . .
H01B H 0.786983 -0.007357 0.500884 0.058 Uiso 1 1 calc R U . . .
H01C H 0.724866 -0.073357 0.447916 0.058 Uiso 1 1 calc R U . . .
C011 C 0.4720(2) 0.82993(18) 0.12887(11) 0.0354(4) Uani 1 1 d . . . . .
H01D H 0.398717 0.900513 0.105510 0.042 Uiso 1 1 calc R U . . .
H01E H 0.541805 0.872277 0.135672 0.042 Uiso 1 1 calc R U . . .
C012 C 0.3343(2) 0.2953(2) 0.38727(10) 0.0392(5) Uani 1 1 d . . . . .
H01F H 0.423319 0.313834 0.386224 0.059 Uiso 1 1 calc R U . . .
H01G H 0.317350 0.227540 0.430381 0.059 Uiso 1 1 calc R U . . .
H01H H 0.254787 0.379095 0.394729 0.059 Uiso 1 1 calc R U . . .
C013 C 0.2355(2) 0.1611(2) 0.16477(11) 0.0356(4) Uani 1 1 d . . . . .
H01I H 0.236234 0.197133 0.110425 0.053 Uiso 1 1 calc R U . . .
H01J H 0.165892 0.110123 0.182432 0.053 Uiso 1 1 calc R U . . .
H01K H 0.330628 0.101000 0.168488 0.053 Uiso 1 1 calc R U . . .
C015 C 0.7497(3) 0.7019(2) 0.33025(14) 0.0454(5) Uani 1 1 d . . . . .
H01L H 0.832388 0.657398 0.290704 0.068 Uiso 1 1 calc R U . . .
H01M H 0.782344 0.721153 0.373255 0.068 Uiso 1 1 calc R U . . .
H01N H 0.694641 0.786921 0.306764 0.068 Uiso 1 1 calc R U . . .
C016 C 0.0503(2) 0.3756(2) 0.20721(14) 0.0435(5) Uani 1 1 d . . . . .
H01O H 0.053897 0.406395 0.151971 0.065 Uiso 1 1 calc R U . . .
H01P H 0.027242 0.453807 0.237308 0.065 Uiso 1 1 calc R U . . .
H01Q H -0.023313 0.329343 0.226593 0.065 Uiso 1 1 calc R U . . .
C017 C 0.5238(2) 0.6759(2) 0.42265(13) 0.0457(5) Uani 1 1 d . . . . .
H01R H 0.469586 0.761592 0.399380 0.069 Uiso 1 1 calc R U . . .
H01S H 0.554056 0.693543 0.466986 0.069 Uiso 1 1 calc R U . . .
H01T H 0.463437 0.615702 0.440715 0.069 Uiso 1 1 calc R U . . .


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
O001 C00A 1.369(2) . ?
O001 C00W 1.427(2) . ?
B1 N002 1.401(2) . ?
B1 N003 1.535(2) . ?
B1 C008 1.600(2) . ?
N002 C00F 1.520(2) . ?
N002 C00G 1.5270(19) . ?
N003 N005 1.3565(18) . ?
N003 C009 1.425(2) . ?
N004 C008 1.283(2) . ?
N004 C00J 1.486(2) . ?
N005 N006 1.264(2) . ?
N006 C00I 1.445(2) . ?
C007 C00B 1.386(2) . ?
C007 C009 1.400(2) . ?
C007 H007 0.9500 . ?
C008 C00K 1.543(2) . ?
C009 C00D 1.394(2) . ?
C00A C00C 1.390(2) . ?
C00A C00B 1.396(2) . ?
C00B H00B 0.9500 . ?
C00C C00D 1.391(3) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00E C00V 1.400(2) . ?
C00E C00I 1.412(2) . ?
C00E C00H 1.525(2) . ?
C00F C00U 1.536(2) . ?
C00F C00M 1.540(2) . ?
C00F C00P 1.540(2) . ?
C00G C00L 1.531(2) . ?
C00G C00N 1.533(2) . ?
C00G C00Z 1.534(2) . ?
C00H C010 1.531(2) . ?
C00H C00R 1.535(3) . ?
C00H H00H 1.0000 . ?
C00I C00Q 1.411(2) . ?
C00J C016 1.521(3) . ?
C00J C013 1.527(3) . ?
C00J C00O 1.541(2) . ?
C00K C012 1.532(2) . ?
C00K C00T 1.536(3) . ?
C00K C00O 1.543(2) . ?
C00L H00A 0.9800 . ?
C00L H00E 0.9800 . ?
C00L H00F 0.9800 . ?
C00M C011 1.528(2) . ?
C00M H00G 0.9900 . ?
C00M H00I 0.9900 . ?
C00N C011 1.524(3) . ?
C00N H00J 0.9900 . ?
C00N H00K 0.9900 . ?
C00O H00L 0.9900 . ?
C00O H00M 0.9900 . ?
C00P H00N 0.9800 . ?
C00P H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00Q C00S 1.400(2) . ?
C00Q C00X 1.523(3) . ?
C00R H00Q 0.9800 . ?
C00R H00R 0.9800 . ?
C00R H00S 0.9800 . ?
C00S C00Y 1.378(3) . ?
C00S H00T 0.9500 . ?
C00T H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00U H00X 0.9800 . ?
C00U H00Y 0.9800 . ?
C00U H00Z 0.9800 . ?
C00V C00Y 1.383(3) . ?
C00V H010 0.9500 . ?
C00W H011 0.9800 . ?
C00W H012 0.9800 . ?
C00W H013 0.9800 . ?
C00X C017 1.529(3) . ?
C00X C015 1.533(3) . ?
C00X H014 1.0000 . ?
C00Y H015 0.9500 . ?
C00Z H016 0.9800 . ?
C00Z H017 0.9800 . ?
C00Z H018 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9900 . ?
C011 H01E 0.9900 . ?
C012 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C016 H01O 0.9800 . ?
C016 H01P 0.9800 . ?
C016 H01Q 0.9800 . ?
C017 H01R 0.9800 . ?
C017 H01S 0.9800 . ?
C017 H01T 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
C00A O001 C00W 116.92(13) . . ?
N002 B1 N003 121.83(14) . . ?
N002 B1 C008 124.21(14) . . ?
N003 B1 C008 113.44(13) . . ?
B1 N002 C00F 120.87(13) . . ?
B1 N002 C00G 122.37(13) . . ?
C00F N002 C00G 116.75(12) . . ?
N005 N003 C009 112.61(12) . . ?
N005 N003 B1 119.57(13) . . ?
C009 N003 B1 125.40(12) . . ?
C008 N004 C00J 111.02(13) . . ?
N006 N005 N003 112.61(13) . . ?
N005 N006 C00I 112.03(13) . . ?
C00B C007 C009 120.43(14) . . ?
C00B C007 H007 119.8 . . ?
C009 C007 H007 119.8 . . ?
N004 C008 C00K 114.53(13) . . ?
N004 C008 B1 113.85(13) . . ?
C00K C008 B1 130.75(13) . . ?
C00D C009 C007 118.37(15) . . ?
C00D C009 N003 122.24(14) . . ?
C007 C009 N003 119.39(14) . . ?
O001 C00A C00C 125.08(15) . . ?
O001 C00A C00B 115.91(14) . . ?
C00C C00A C00B 119.00(16) . . ?
C007 C00B C00A 120.87(15) . . ?
C007 C00B H00B 119.6 . . ?
C00A C00B H00B 119.6 . . ?
C00A C00C C00D 120.13(15) . . ?
C00A C00C H00C 119.9 . . ?
C00D C00C H00C 119.9 . . ?
C00C C00D C009 121.20(15) . . ?
C00C C00D H00D 119.4 . . ?
C009 C00D H00D 119.4 . . ?
C00V C00E C00I 117.79(16) . . ?
C00V C00E C00H 117.50(15) . . ?
C00I C00E C00H 124.67(15) . . ?
N002 C00F C00U 110.79(13) . . ?
N002 C00F C00M 108.12(13) . . ?
C00U C00F C00M 105.71(14) . . ?
N002 C00F C00P 112.86(14) . . ?
C00U C00F C00P 108.23(14) . . ?
C00M C00F C00P 110.90(14) . . ?
N002 C00G C00L 110.39(13) . . ?
N002 C00G C00N 110.33(13) . . ?
C00L C00G C00N 105.62(13) . . ?
N002 C00G C00Z 111.80(13) . . ?
C00L C00G C00Z 109.39(15) . . ?
C00N C00G C00Z 109.12(14) . . ?
C00E C00H C010 111.44(15) . . ?
C00E C00H C00R 111.60(14) . . ?
C010 C00H C00R 110.62(15) . . ?
C00E C00H H00H 107.7 . . ?
C010 C00H H00H 107.7 . . ?
C00R C00H H00H 107.7 . . ?
C00Q C00I C00E 120.85(15) . . ?
C00Q C00I N006 115.12(15) . . ?
C00E C00I N006 123.92(15) . . ?
N004 C00J C016 107.83(14) . . ?
N004 C00J C013 107.60(13) . . ?
C016 C00J C013 109.60(16) . . ?
N004 C00J C00O 104.72(13) . . ?
C016 C00J C00O 113.09(16) . . ?
C013 C00J C00O 113.59(15) . . ?
C012 C00K C00T 108.54(16) . . ?
C012 C00K C00O 112.27(15) . . ?
C00T C00K C00O 111.16(14) . . ?
C012 C00K C008 114.27(13) . . ?
C00T C00K C008 110.27(13) . . ?
C00O C00K C008 100.18(13) . . ?
C00G C00L H00A 109.5 . . ?
C00G C00L H00E 109.5 . . ?
H00A C00L H00E 109.5 . . ?
C00G C00L H00F 109.5 . . ?
H00A C00L H00F 109.5 . . ?
H00E C00L H00F 109.5 . . ?
C011 C00M C00F 114.09(14) . . ?
C011 C00M H00G 108.7 . . ?
C00F C00M H00G 108.7 . . ?
C011 C00M H00I 108.7 . . ?
C00F C00M H00I 108.7 . . ?
H00G C00M H00I 107.6 . . ?
C011 C00N C00G 114.45(14) . . ?
C011 C00N H00J 108.6 . . ?
C00G C00N H00J 108.6 . . ?
C011 C00N H00K 108.6 . . ?
C00G C00N H00K 108.6 . . ?
H00J C00N H00K 107.6 . . ?
C00J C00O C00K 105.70(13) . . ?
C00J C00O H00L 110.6 . . ?
C00K C00O H00L 110.6 . . ?
C00J C00O H00M 110.6 . . ?
C00K C00O H00M 110.6 . . ?
H00L C00O H00M 108.7 . . ?
C00F C00P H00N 109.5 . . ?
C00F C00P H00O 109.5 . . ?
H00N C00P H00O 109.5 . . ?
C00F C00P H00P 109.5 . . ?
H00N C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
C00S C00Q C00I 118.32(17) . . ?
C00S C00Q C00X 119.83(16) . . ?
C00I C00Q C00X 121.83(15) . . ?
C00H C00R H00Q 109.5 . . ?
C00H C00R H00R 109.5 . . ?
H00Q C00R H00R 109.5 . . ?
C00H C00R H00S 109.5 . . ?
H00Q C00R H00S 109.5 . . ?
H00R C00R H00S 109.5 . . ?
C00Y C00S C00Q 121.49(17) . . ?
C00Y C00S H00T 119.3 . . ?
C00Q C00S H00T 119.3 . . ?
C00K C00T H00U 109.5 . . ?
C00K C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00K C00T H00W 109.5 . . ?
H00U C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00F C00U H00X 109.5 . . ?
C00F C00U H00Y 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
C00F C00U H00Z 109.5 . . ?
H00X C00U H00Z 109.5 . . ?
H00Y C00U H00Z 109.5 . . ?
C00Y C00V C00E 121.95(17) . . ?
C00Y C00V H010 119.0 . . ?
C00E C00V H010 119.0 . . ?
O001 C00W H011 109.5 . . ?
O001 C00W H012 109.5 . . ?
H011 C00W H012 109.5 . . ?
O001 C00W H013 109.5 . . ?
H011 C00W H013 109.5 . . ?
H012 C00W H013 109.5 . . ?
C00Q C00X C017 110.64(16) . . ?
C00Q C00X C015 112.32(16) . . ?
C017 C00X C015 110.79(17) . . ?
C00Q C00X H014 107.6 . . ?
C017 C00X H014 107.6 . . ?
C015 C00X H014 107.6 . . ?
C00S C00Y C00V 119.47(16) . . ?
C00S C00Y H015 120.3 . . ?
C00V C00Y H015 120.3 . . ?
C00G C00Z H016 109.5 . . ?
C00G C00Z H017 109.5 . . ?
H016 C00Z H017 109.5 . . ?
C00G C00Z H018 109.5 . . ?
H016 C00Z H018 109.5 . . ?
H017 C00Z H018 109.5 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00N C011 C00M 111.16(14) . . ?
C00N C011 H01D 109.4 . . ?
C00M C011 H01D 109.4 . . ?
C00N C011 H01E 109.4 . . ?
C00M C011 H01E 109.4 . . ?
H01D C011 H01E 108.0 . . ?
C00K C012 H01F 109.5 . . ?
C00K C012 H01G 109.5 . . ?
H01F C012 H01G 109.5 . . ?
C00K C012 H01H 109.5 . . ?
H01F C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
C00J C013 H01I 109.5 . . ?
C00J C013 H01J 109.5 . . ?
H01I C013 H01J 109.5 . . ?
C00J C013 H01K 109.5 . . ?
H01I C013 H01K 109.5 . . ?
H01J C013 H01K 109.5 . . ?
C00X C015 H01L 109.5 . . ?
C00X C015 H01M 109.5 . . ?
H01L C015 H01M 109.5 . . ?
C00X C015 H01N 109.5 . . ?
H01L C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
C00J C016 H01O 109.5 . . ?
C00J C016 H01P 109.5 . . ?
H01O C016 H01P 109.5 . . ?
C00J C016 H01Q 109.5 . . ?
H01O C016 H01Q 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
C00X C017 H01R 109.5 . . ?
C00X C017 H01S 109.5 . . ?
H01R C017 H01S 109.5 . . ?
C00X C017 H01T 109.5 . . ?
H01R C017 H01T 109.5 . . ?
H01S C017 H01T 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
N003 B1 N002 C00F -157.67(14) . . . . ?
C008 B1 N002 C00F 31.2(2) . . . . ?
N003 B1 N002 C00G 21.1(2) . . . . ?
C008 B1 N002 C00G -150.05(15) . . . . ?
N002 B1 N003 N005 87.25(18) . . . . ?
C008 B1 N003 N005 -100.72(16) . . . . ?
N002 B1 N003 C009 -111.77(18) . . . . ?
C008 B1 N003 C009 60.25(19) . . . . ?
C009 N003 N005 N006 -165.82(12) . . . . ?
B1 N003 N005 N006 -2.55(19) . . . . ?
N003 N005 N006 C00I -179.73(12) . . . . ?
C00J N004 C008 C00K 3.27(19) . . . . ?
C00J N004 C008 B1 173.76(13) . . . . ?
N002 B1 C008 N004 54.2(2) . . . . ?
N003 B1 C008 N004 -117.56(15) . . . . ?
N002 B1 C008 C00K -137.19(17) . . . . ?
N003 B1 C008 C00K 51.0(2) . . . . ?
C00B C007 C009 C00D 1.1(2) . . . . ?
C00B C007 C009 N003 -179.06(14) . . . . ?
N005 N003 C009 C00D -11.0(2) . . . . ?
B1 N003 C009 C00D -173.09(15) . . . . ?
N005 N003 C009 C007 169.20(13) . . . . ?
B1 N003 C009 C007 7.1(2) . . . . ?
C00W O001 C00A C00C -4.5(2) . . . . ?
C00W O001 C00A C00B 175.94(15) . . . . ?
C009 C007 C00B C00A -0.7(2) . . . . ?
O001 C00A C00B C007 179.44(14) . . . . ?
C00C C00A C00B C007 -0.1(2) . . . . ?
O001 C00A C00C C00D -178.96(16) . . . . ?
C00B C00A C00C C00D 0.6(3) . . . . ?
C00A C00C C00D C009 -0.2(3) . . . . ?
C007 C009 C00D C00C -0.7(2) . . . . ?
N003 C009 C00D C00C 179.51(15) . . . . ?
B1 N002 C00F C00U 28.1(2) . . . . ?
C00G N002 C00F C00U -150.71(14) . . . . ?
B1 N002 C00F C00M 143.52(15) . . . . ?
C00G N002 C00F C00M -35.32(18) . . . . ?
B1 N002 C00F C00P -93.43(18) . . . . ?
C00G N002 C00F C00P 87.73(17) . . . . ?
B1 N002 C00G C00L 44.5(2) . . . . ?
C00F N002 C00G C00L -136.63(14) . . . . ?
B1 N002 C00G C00N 160.91(15) . . . . ?
C00F N002 C00G C00N -20.28(19) . . . . ?
B1 N002 C00G C00Z -77.5(2) . . . . ?
C00F N002 C00G C00Z 101.35(17) . . . . ?
C00V C00E C00H C010 57.1(2) . . . . ?
C00I C00E C00H C010 -120.43(18) . . . . ?
C00V C00E C00H C00R -67.13(19) . . . . ?
C00I C00E C00H C00R 115.34(18) . . . . ?
C00V C00E C00I C00Q -3.2(2) . . . . ?
C00H C00E C00I C00Q 174.31(16) . . . . ?
C00V C00E C00I N006 -179.28(15) . . . . ?
C00H C00E C00I N006 -1.8(3) . . . . ?
N005 N006 C00I C00Q 138.71(15) . . . . ?
N005 N006 C00I C00E -45.0(2) . . . . ?
C008 N004 C00J C016 130.24(16) . . . . ?
C008 N004 C00J C013 -111.62(16) . . . . ?
C008 N004 C00J C00O 9.54(18) . . . . ?
N004 C008 C00K C012 -134.59(16) . . . . ?
B1 C008 C00K C012 56.9(2) . . . . ?
N004 C008 C00K C00T 102.84(16) . . . . ?
B1 C008 C00K C00T -65.7(2) . . . . ?
N004 C008 C00K C00O -14.37(18) . . . . ?
B1 C008 C00K C00O 177.13(15) . . . . ?
N002 C00F C00M C011 61.91(19) . . . . ?
C00U C00F C00M C011 -179.41(15) . . . . ?
C00P C00F C00M C011 -62.3(2) . . . . ?
N002 C00G C00N C011 57.35(19) . . . . ?
C00L C00G C00N C011 176.65(15) . . . . ?
C00Z C00G C00N C011 -65.9(2) . . . . ?
N004 C00J C00O C00K -18.04(18) . . . . ?
C016 C00J C00O C00K -135.18(16) . . . . ?
C013 C00J C00O C00K 99.08(16) . . . . ?
C012 C00K C00O C00J 140.37(16) . . . . ?
C00T C00K C00O C00J -97.84(17) . . . . ?
C008 C00K C00O C00J 18.72(17) . . . . ?
C00E C00I C00Q C00S 4.0(2) . . . . ?
N006 C00I C00Q C00S -179.63(14) . . . . ?
C00E C00I C00Q C00X -174.38(15) . . . . ?
N006 C00I C00Q C00X 2.0(2) . . . . ?
C00I C00Q C00S C00Y -1.8(3) . . . . ?
C00X C00Q C00S C00Y 176.59(17) . . . . ?
C00I C00E C00V C00Y 0.3(3) . . . . ?
C00H C00E C00V C00Y -177.45(17) . . . . ?
C00S C00Q C00X C017 -69.6(2) . . . . ?
C00I C00Q C00X C017 108.71(19) . . . . ?
C00S C00Q C00X C015 54.7(2) . . . . ?
C00I C00Q C00X C015 -126.92(18) . . . . ?
C00Q C00S C00Y C00V -1.1(3) . . . . ?
C00E C00V C00Y C00S 1.9(3) . . . . ?
C00G C00N C011 C00M -32.4(2) . . . . ?
C00F C00M C011 C00N -27.4(2) . . . . ?



####################################################################### 
# 
# 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_Compound7a
_database_code_depnum_ccdc_archive 'CCDC 2362592'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;Uni Wuerzburg
Germany
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H54 B N5'
_chemical_formula_sum            'C35 H54 B N5'
_chemical_formula_weight         555.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.32910(10)
_cell_length_b                   13.6009(2)
_cell_length_c                   18.6157(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.4420(10)
_cell_angle_gamma                90
_cell_volume                     3371.73(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33087
_cell_measurement_theta_min      3.9590
_cell_measurement_theta_max      74.3760


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.2400
0 1 0 0.2088
0 -1 -2 0.1419
0 1 2 0.1247
-1 0 0 0.0131
1 0 0 0.0304
0 0 1 0.0210
0 0 -1 0.0152

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     17.00  65.00   0.50    6.00    --   58.61 -93.00 -63.00   96
   2  ω    -66.00 -18.00   0.50    6.00    --  -60.00  93.00  48.00   96
   3  ω    -75.00 -27.00   0.50    6.00    --  -69.42  93.00  48.00   96
   4  ω     29.00  77.00   0.50    6.00    --   71.30 -93.00 -63.00   96
   5  ω    -82.00 -34.00   0.50    6.00    --  -76.37  93.00  48.00   96
   6  ω     40.00  88.00   0.50    6.00    --   82.31 -93.00 -63.00   96
   7  ω     59.00  94.00   0.50    6.00    --   46.00  52.00 176.57   70
   8  ω     64.00  99.00   0.50    6.00    --   50.00  48.00 -74.12   70
   9  ω     63.00  98.00   0.50    6.00    --   50.00  52.00-167.95   70
  10  ω   -102.00 -67.00   0.50    6.00    --  -54.00 -52.00-158.45   70
  11  ω     16.00  66.00   0.50    6.00    --   58.61 -95.00 -60.00  100
  12  ω   -112.00 -75.00   0.50    6.00    --  -62.00 -45.00 105.08   74
  13  ω     76.00 116.00   0.50    6.00    --   64.96  37.00  65.52   80
  14  ω   -117.00 -83.00   0.50    6.00    --  -70.00 -55.00  32.31   68
  15  ω     29.00  79.00   0.50    6.00    --   71.30 -95.00 -30.00  100
  16  ω    -97.00 -28.00   0.50    6.00    --  -76.37 112.00 -30.00  138
  17  ω    -97.00 -28.00   0.50    6.00    --  -76.37 112.00-180.00  138
  18  ω   -124.00 -89.00   0.50    6.00    --  -78.00 -61.00 166.23   70
  19  ω   -123.00 -97.00   0.50    6.00    --  -79.50 -66.00-152.28   52
  20  ω   -125.00 -90.00   0.50    6.00    --  -79.50 -62.00  16.34   70
  21  ω   -127.00 -92.00   0.50    6.00    --  -79.50 -54.00  91.11   70
  22  ω   -125.00 -90.00   0.50    6.00    --  -79.50 -62.00-101.16   70
  23  ω   -126.00 -92.00   0.50    6.00    --  -79.50 -57.00 -22.14   68
  24  ω   -102.00 -32.00   0.50    6.00    --  -79.50 129.00  67.40  140
  25  ω   -100.00 -31.00   0.50    6.00    --  -79.50 122.00 -62.78  138
  26  ω   -130.00 -91.00   0.50    6.00    --  -79.50 -41.00 -65.37   78
  27  ω     34.00  97.00   0.50    6.00    --   82.31-112.00-120.00  126
  28  ω     34.00  97.00   0.50    6.00    --   82.31-112.00 -60.00  126
  29  ω     34.00  97.00   0.50    6.00    --   82.31-112.00 150.00  126
  30  ω     40.00  90.00   0.50    6.00    --   82.31 -95.00-150.00  100
  31  ω     40.00  90.00   0.50    6.00    --   82.31 -95.00-180.00  100
  32  ω     46.00 133.00   0.50    6.00    --   82.31  15.00 -90.00  174
  33  ω     34.00  97.00   0.50    6.00    --   82.31-112.00 120.00  126
  34  ω     40.00  95.00   0.50    6.00    --   85.25-104.00-155.86  110
  35  ω     91.00 132.00   0.50    6.00    --   85.25 138.00  11.08   82
  36  ω     92.00 132.00   0.50    6.00    --   85.25 135.00 121.91   80
  37  ω     44.00  89.00   0.50    6.00    --   85.25 -90.00 -89.00   90
  38  ω     46.00  84.00   0.50    6.00    --   85.25 -82.00-114.47   76
  39  ω     66.00 136.00   0.50    6.00    --   85.25  17.00-140.03  140
  40  ω     98.00 136.00   0.50    6.00    --   85.25  43.00-170.35   76
  41  ω     37.00  97.00   0.50    6.00    --   85.25-112.00 165.81  120
  42  ω     39.00 107.00   0.50    6.00    --   85.25-137.00  -6.43  136
  43  ω     96.00 138.00   0.50    6.00    --   85.25  31.00  48.55   84
  44  ω     40.00  94.00   0.50    6.00    --   85.25-103.00  43.14  108
  45  ω     91.00 132.00   0.50    6.00    --   85.25 136.00  35.72   82
  46  ω     40.00  94.00   0.50    6.00    --   85.25-102.00-109.17  108
  47  ω     91.00 132.00   0.50    6.00    --   85.25 138.00 -86.65   82
  48  ω     43.00  92.00   0.50    6.00    --   85.25 -94.00 150.81   98
  49  ω    102.00 134.00   0.50    6.00    --   85.25 116.00 -91.35   64
  50  ω     38.00  95.00   0.50    6.00    --   85.25-109.00   4.23  114
  51  ω     38.00 103.00   0.50    6.00    --   85.25-133.00 140.84  130
  52  ω    102.00 133.00   0.50    6.00    --   85.25  52.00  63.56   62
  53  ω     69.00  97.00   0.50    6.00    --   85.25-112.00  37.40   56
  54  ω     40.00  66.00   0.50    6.00    --   85.25-112.00  37.40   52
  55  ω     46.00  93.00   0.50    6.00    --   85.25 -98.00  45.94   94
  56  ω     65.00  96.00   0.50    6.00    --   85.25-119.00 -66.58   62
  57  ω     57.00  94.00   0.50    6.00    --   85.25-102.00 -23.63   74
  58  ω     47.00  90.00   0.50    6.00    --   85.25 -94.00 171.05   86
  59  ω     48.00  97.00   0.50    6.00    --   85.25-115.00 -25.84   98
  60  ω    103.00 131.00   0.50    6.00    --   85.25 116.00  59.79   56
  61  ω     52.00  78.00   0.50    6.00    --   85.25-126.00 116.90   52
  62  ω     75.00 134.00   0.50    6.00    --   85.25  11.00  81.17  118
  63  ω    102.00 128.00   0.50    6.00    --   85.25  41.00-109.83   52
  64  ω     93.00 128.00   0.50    6.00    --   85.25  27.00 151.27   70
  65  ω     46.00  89.00   0.50    6.00    --   85.25 -91.00 108.23   86
  66  ω    103.00 129.00   0.50    6.00    --   85.25  32.00  75.39   52
  67  ω     52.00  97.00   0.50    6.00    --   85.25-111.00  14.81   90
  68  ω     49.00  75.00   0.50    6.00    --   85.25-119.00-178.18   52
  69  ω     39.00  64.00   0.50    6.00    --   85.25-106.00-158.76   50
  70  ω     51.00  77.00   0.50    6.00    --   85.25-101.00 104.94   52
  71  ω     38.00  76.00   0.50    6.00    --   85.25-127.00  38.70   76
  72  ω     42.00  71.00   0.50    6.00    --   85.25-138.00-173.29   58
  73  ω     51.00  84.00   0.50    6.00    --   85.25 -91.00  67.20   66
  74  ω     39.00  74.00   0.50    6.00    --   85.25-136.00  93.65   70
  75  ω     41.00  68.00   0.50    6.00    --   85.25-119.00 143.63   54
  76  ω     38.00  64.00   0.50    6.00    --   85.25-128.00  16.45   52
  77  ω     49.00  94.00   0.50    6.00    --   85.25 -99.00  68.86   90
  78  ω     46.00  72.00   0.50    6.00    --   85.25 -75.00-165.06   52
  79  ω    100.00 133.00   0.50    6.00    --   85.25  42.00 -79.92   66
  80  ω     97.00 130.00   0.50    6.00    --   85.25  56.00 -40.97   66

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            15582
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.000
_diffrn_reflns_theta_max         76.148
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15582
_reflns_number_gt                9811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_twin_special_details            
;
 Component 2 rotated by 147.9911° around [0.71 0.52 0.48] (reciprocal) or [0.79 0.55 0.29] (direct)
;
loop_

_refine_special_details
;
Refined as a 2-component twin. The BASF parameter was refined to 4.9%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1593P)²+0.0426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15582
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2601
_refine_ls_wR_factor_gt          0.2319
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N001 N 0.38234(13) 0.71383(13) 0.45993(10) 0.0381(4) Uani 1 1 d . . . . .
N002 N 0.37064(13) 0.72017(13) 0.59654(10) 0.0396(4) Uani 1 1 d . . . . .
N003 N 0.34570(13) 0.63020(13) 0.42856(10) 0.0412(4) Uani 1 1 d . . . . .
N004 N 0.27935(13) 0.92059(14) 0.53761(11) 0.0424(4) Uani 1 1 d . . . . .
N005 N 0.27494(13) 0.59271(14) 0.46350(10) 0.0415(4) Uani 1 1 d . . . . .
C006 C 0.43950(15) 0.77261(17) 0.41359(12) 0.0401(5) Uani 1 1 d . . . . .
C007 C 0.25434(15) 0.83543(16) 0.51254(12) 0.0399(5) Uani 1 1 d . . . . .
C008 C 0.23344(16) 0.50528(16) 0.43152(13) 0.0430(5) Uani 1 1 d . . . . .
C009 C 0.47140(16) 0.86555(17) 0.43612(13) 0.0434(5) Uani 1 1 d . . . . .
H009 H 0.455665 0.888696 0.482459 0.052 Uiso 1 1 calc R U . . .
C00A C 0.16055(16) 0.83675(17) 0.46024(14) 0.0449(5) Uani 1 1 d . . . . .
C00B C 0.20099(17) 0.43437(17) 0.48069(14) 0.0471(6) Uani 1 1 d . . . . .
C00C C 0.47206(16) 0.66899(18) 0.61040(13) 0.0442(5) Uani 1 1 d . . . . .
C00D C 0.20679(17) 0.99752(17) 0.51294(14) 0.0464(6) Uani 1 1 d . . . . .
C00E C 0.52624(17) 0.92468(19) 0.39104(14) 0.0489(6) Uani 1 1 d . . . . .
H00E H 0.547612 0.987987 0.406890 0.059 Uiso 1 1 calc R U . . .
C00F C 0.21704(17) 0.49087(17) 0.35648(14) 0.0470(6) Uani 1 1 d . . . . .
C00G C 0.30771(18) 0.73421(19) 0.66147(13) 0.0482(6) Uani 1 1 d . . . . .
C00H C 0.19353(18) 0.82925(18) 0.38268(13) 0.0487(6) Uani 1 1 d . . . . .
H00A H 0.135793 0.841520 0.349533 0.073 Uiso 1 1 calc R U . . .
H00B H 0.220055 0.763263 0.374188 0.073 Uiso 1 1 calc R U . . .
H00C H 0.245851 0.878183 0.374666 0.073 Uiso 1 1 calc R U . . .
C00I C 0.46383(18) 0.7399(2) 0.34571(14) 0.0515(6) Uani 1 1 d . . . . .
H00I H 0.443426 0.676345 0.329701 0.062 Uiso 1 1 calc R U . . .
C00J C 0.50615(19) 0.67947(19) 0.68973(13) 0.0503(6) Uani 1 1 d . . . . .
H00D H 0.571860 0.646269 0.697204 0.060 Uiso 1 1 calc R U . . .
H00F H 0.516407 0.750144 0.700443 0.060 Uiso 1 1 calc R U . . .
C00K C 0.11925(17) 0.93951(18) 0.47654(15) 0.0506(6) Uani 1 1 d . . . . .
H00G H 0.062492 0.934687 0.508969 0.061 Uiso 1 1 calc R U . . .
H00H H 0.095427 0.972472 0.431564 0.061 Uiso 1 1 calc R U . . .
C00L C 0.21094(19) 0.45037(19) 0.56147(14) 0.0517(6) Uani 1 1 d . . . . .
H00L H 0.249154 0.512842 0.570055 0.062 Uiso 1 1 calc R U . . .
C00M C 0.23815(18) 0.56708(18) 0.29940(13) 0.0490(6) Uani 1 1 d . . . . .
H00M H 0.256752 0.629753 0.324695 0.059 Uiso 1 1 calc R U . . .
C00N C 0.08307(18) 0.75602(19) 0.47210(16) 0.0556(7) Uani 1 1 d . . . . .
H00J H 0.027910 0.761896 0.435835 0.083 Uiso 1 1 calc R U . . .
H00K H 0.056692 0.762957 0.520174 0.083 Uiso 1 1 calc R U . . .
H00N H 0.114985 0.691480 0.467877 0.083 Uiso 1 1 calc R U . . .
C00O C 0.54986(18) 0.8924(2) 0.32367(14) 0.0547(6) Uani 1 1 d . . . . .
H00O H 0.587438 0.932791 0.293045 0.066 Uiso 1 1 calc R U . . .
C00P C 0.15868(19) 0.34712(19) 0.45442(16) 0.0539(6) Uani 1 1 d . . . . .
H00P H 0.137735 0.298530 0.487239 0.065 Uiso 1 1 calc R U . . .
C00Q C 0.4670(2) 0.56040(19) 0.59048(14) 0.0529(6) Uani 1 1 d . . . . .
H00Q H 0.444138 0.553632 0.539984 0.079 Uiso 1 1 calc R U . . .
H00R H 0.419725 0.526826 0.621103 0.079 Uiso 1 1 calc R U . . .
H00S H 0.533727 0.530901 0.597554 0.079 Uiso 1 1 calc R U . . .
C00R C 0.5180(2) 0.8003(2) 0.30144(14) 0.0587(7) Uani 1 1 d . . . . .
H00T H 0.533465 0.777832 0.254883 0.070 Uiso 1 1 calc R U . . .
C00S C 0.1744(2) 0.40152(19) 0.33370(15) 0.0555(7) Uani 1 1 d . . . . .
H00U H 0.164158 0.389700 0.283629 0.067 Uiso 1 1 calc R U . . .
C00T C 0.2594(2) 1.06649(19) 0.46215(16) 0.0555(7) Uani 1 1 d . . . . .
H00V H 0.282149 1.029142 0.420865 0.083 Uiso 1 1 calc R U . . .
H00W H 0.317418 1.096781 0.487604 0.083 Uiso 1 1 calc R U . . .
H00X H 0.212569 1.117903 0.445337 0.083 Uiso 1 1 calc R U . . .
C00U C 0.55397(17) 0.7197(2) 0.56902(15) 0.0578(7) Uani 1 1 d . . . . .
H00Y H 0.545068 0.704009 0.517760 0.087 Uiso 1 1 calc R U . . .
H00Z H 0.619990 0.696587 0.587041 0.087 Uiso 1 1 calc R U . . .
H010 H 0.549423 0.790994 0.575700 0.087 Uiso 1 1 calc R U . . .
C00V C 0.1468(2) 0.33020(19) 0.38147(16) 0.0586(7) Uani 1 1 d . . . . .
H011 H 0.119592 0.269618 0.364285 0.070 Uiso 1 1 calc R U . . .
C00W C 0.4344(2) 0.6378(2) 0.74285(15) 0.0582(7) Uani 1 1 d . . . . .
H012 H 0.442764 0.673448 0.789100 0.070 Uiso 1 1 calc R U . . .
H013 H 0.450207 0.567658 0.751764 0.070 Uiso 1 1 calc R U . . .
C00X C 0.3261(2) 0.5377(2) 0.25423(14) 0.0579(7) Uani 1 1 d . . . . .
H014 H 0.310070 0.476257 0.228797 0.087 Uiso 1 1 calc R U . . .
H015 H 0.386198 0.528411 0.285641 0.087 Uiso 1 1 calc R U . . .
H016 H 0.338457 0.589696 0.219230 0.087 Uiso 1 1 calc R U . . .
C00Y C 0.19550(18) 0.7293(2) 0.63943(15) 0.0587(7) Uani 1 1 d . . . . .
H017 H 0.174164 0.792089 0.617968 0.088 Uiso 1 1 calc R U . . .
H018 H 0.156714 0.716238 0.681959 0.088 Uiso 1 1 calc R U . . .
H019 H 0.183993 0.676390 0.604294 0.088 Uiso 1 1 calc R U . . .
C00Z C 0.3256(2) 0.6477(2) 0.71374(14) 0.0561(6) Uani 1 1 d . . . . .
H01A H 0.281555 0.655821 0.754797 0.067 Uiso 1 1 calc R U . . .
H01B H 0.305901 0.585917 0.688775 0.067 Uiso 1 1 calc R U . . .
C010 C 0.1752(2) 1.0543(2) 0.57885(17) 0.0604(7) Uani 1 1 d . . . . .
H01C H 0.126026 1.104738 0.564087 0.091 Uiso 1 1 calc R U . . .
H01D H 0.234200 1.085720 0.602158 0.091 Uiso 1 1 calc R U . . .
H01E H 0.145046 1.008935 0.612686 0.091 Uiso 1 1 calc R U . . .
B11 B 0.33518(17) 0.75033(18) 0.52833(14) 0.0383(5) Uani 1 1 d . . . . .
C012 C 0.3287(2) 0.8326(2) 0.69910(15) 0.0613(7) Uani 1 1 d . . . . .
H01F H 0.319957 0.886248 0.664241 0.092 Uiso 1 1 calc R U . . .
H01G H 0.397804 0.833147 0.719378 0.092 Uiso 1 1 calc R U . . .
H01H H 0.281917 0.841453 0.737770 0.092 Uiso 1 1 calc R U . . .
C013 C 0.1444(2) 0.5877(2) 0.25059(17) 0.0675(8) Uani 1 1 d . . . . .
H01I H 0.158868 0.640881 0.217091 0.101 Uiso 1 1 calc R U . . .
H01J H 0.088642 0.607050 0.280184 0.101 Uiso 1 1 calc R U . . .
H01K H 0.126021 0.528145 0.223429 0.101 Uiso 1 1 calc R U . . .
C014 C 0.2704(2) 0.3675(2) 0.59906(16) 0.0668(8) Uani 1 1 d . . . . .
H01L H 0.231907 0.306239 0.595245 0.100 Uiso 1 1 calc R U . . .
H01M H 0.282814 0.384227 0.649878 0.100 Uiso 1 1 calc R U . . .
H01N H 0.334710 0.359025 0.576142 0.100 Uiso 1 1 calc R U . . .
C015 C 0.1075(2) 0.4630(2) 0.59355(19) 0.0697(8) Uani 1 1 d . . . . .
H01O H 0.071348 0.516895 0.568888 0.105 Uiso 1 1 calc R U . . .
H01P H 0.116084 0.478297 0.644891 0.105 Uiso 1 1 calc R U . . .
H01Q H 0.068993 0.402017 0.587334 0.105 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
N001 N003 1.360(2) . ?
N001 C006 1.421(3) . ?
N001 B11 1.527(3) . ?
N002 B11 1.397(3) . ?
N002 C00G 1.513(3) . ?
N002 C00C 1.533(3) . ?
N003 N005 1.275(3) . ?
N004 C007 1.287(3) . ?
N004 C00D 1.484(3) . ?
N005 C008 1.430(3) . ?
C006 C00I 1.391(3) . ?
C006 C009 1.393(3) . ?
C007 C00A 1.552(3) . ?
C007 B11 1.600(3) . ?
C008 C00B 1.410(3) . ?
C008 C00F 1.418(3) . ?
C009 C00E 1.392(3) . ?
C009 H009 0.9500 . ?
C00A C00N 1.530(3) . ?
C00A C00H 1.530(4) . ?
C00A C00K 1.537(3) . ?
C00B C00P 1.394(3) . ?
C00B C00L 1.520(4) . ?
C00C C00Q 1.524(3) . ?
C00C C00U 1.527(3) . ?
C00C C00J 1.533(3) . ?
C00D C00T 1.524(4) . ?
C00D C010 1.524(4) . ?
C00D C00K 1.541(3) . ?
C00E C00O 1.378(4) . ?
C00E H00E 0.9500 . ?
C00F C00S 1.400(3) . ?
C00F C00M 1.519(4) . ?
C00G C012 1.531(4) . ?
C00G C00Y 1.535(3) . ?
C00G C00Z 1.539(4) . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00C 0.9800 . ?
C00I C00R 1.388(4) . ?
C00I H00I 0.9500 . ?
C00J C00W 1.514(4) . ?
C00J H00D 0.9900 . ?
C00J H00F 0.9900 . ?
C00K H00G 0.9900 . ?
C00K H00H 0.9900 . ?
C00L C014 1.530(4) . ?
C00L C015 1.536(4) . ?
C00L H00L 1.0000 . ?
C00M C00X 1.524(4) . ?
C00M C013 1.539(3) . ?
C00M H00M 1.0000 . ?
C00N H00J 0.9800 . ?
C00N H00K 0.9800 . ?
C00N H00N 0.9800 . ?
C00O C00R 1.380(4) . ?
C00O H00O 0.9500 . ?
C00P C00V 1.380(4) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00R H00T 0.9500 . ?
C00S C00V 1.377(4) . ?
C00S H00U 0.9500 . ?
C00T H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00T H00X 0.9800 . ?
C00U H00Y 0.9800 . ?
C00U H00Z 0.9800 . ?
C00U H010 0.9800 . ?
C00V H011 0.9500 . ?
C00W C00Z 1.532(4) . ?
C00W H012 0.9900 . ?
C00W H013 0.9900 . ?
C00X H014 0.9800 . ?
C00X H015 0.9800 . ?
C00X H016 0.9800 . ?
C00Y H017 0.9800 . ?
C00Y H018 0.9800 . ?
C00Y H019 0.9800 . ?
C00Z H01A 0.9900 . ?
C00Z H01B 0.9900 . ?
C010 H01C 0.9800 . ?
C010 H01D 0.9800 . ?
C010 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C014 H01M 0.9800 . ?
C014 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C015 H01P 0.9800 . ?
C015 H01Q 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
N003 N001 C006 113.70(18) . . ?
N003 N001 B11 118.50(17) . . ?
C006 N001 B11 125.01(18) . . ?
B11 N002 C00G 120.76(18) . . ?
B11 N002 C00C 123.23(19) . . ?
C00G N002 C00C 115.98(17) . . ?
N005 N003 N001 112.05(18) . . ?
C007 N004 C00D 111.52(18) . . ?
N003 N005 C008 113.68(19) . . ?
C00I C006 C009 119.0(2) . . ?
C00I C006 N001 121.5(2) . . ?
C009 C006 N001 119.5(2) . . ?
N004 C007 C00A 113.97(19) . . ?
N004 C007 B11 114.98(18) . . ?
C00A C007 B11 129.94(19) . . ?
C00B C008 C00F 120.4(2) . . ?
C00B C008 N005 115.0(2) . . ?
C00F C008 N005 124.4(2) . . ?
C00E C009 C006 120.3(2) . . ?
C00E C009 H009 119.9 . . ?
C006 C009 H009 119.9 . . ?
C00N C00A C00H 108.1(2) . . ?
C00N C00A C00K 112.00(19) . . ?
C00H C00A C00K 111.5(2) . . ?
C00N C00A C007 115.6(2) . . ?
C00H C00A C007 109.58(18) . . ?
C00K C00A C007 99.93(18) . . ?
C00P C00B C008 119.0(2) . . ?
C00P C00B C00L 119.1(2) . . ?
C008 C00B C00L 121.9(2) . . ?
C00Q C00C C00U 109.9(2) . . ?
C00Q C00C N002 111.68(18) . . ?
C00U C00C N002 110.76(18) . . ?
C00Q C00C C00J 109.4(2) . . ?
C00U C00C C00J 104.77(19) . . ?
N002 C00C C00J 110.1(2) . . ?
N004 C00D C00T 108.34(19) . . ?
N004 C00D C010 107.9(2) . . ?
C00T C00D C010 109.7(2) . . ?
N004 C00D C00K 104.26(18) . . ?
C00T C00D C00K 113.7(2) . . ?
C010 C00D C00K 112.5(2) . . ?
C00O C00E C009 120.7(2) . . ?
C00O C00E H00E 119.6 . . ?
C009 C00E H00E 119.6 . . ?
C00S C00F C008 117.5(2) . . ?
C00S C00F C00M 117.7(2) . . ?
C008 C00F C00M 124.7(2) . . ?
N002 C00G C012 112.3(2) . . ?
N002 C00G C00Y 110.36(19) . . ?
C012 C00G C00Y 108.5(2) . . ?
N002 C00G C00Z 109.4(2) . . ?
C012 C00G C00Z 111.0(2) . . ?
C00Y C00G C00Z 105.0(2) . . ?
C00A C00H H00A 109.5 . . ?
C00A C00H H00B 109.5 . . ?
H00A C00H H00B 109.5 . . ?
C00A C00H H00C 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C00R C00I C006 119.8(3) . . ?
C00R C00I H00I 120.1 . . ?
C006 C00I H00I 120.1 . . ?
C00W C00J C00C 115.1(2) . . ?
C00W C00J H00D 108.5 . . ?
C00C C00J H00D 108.5 . . ?
C00W C00J H00F 108.5 . . ?
C00C C00J H00F 108.5 . . ?
H00D C00J H00F 107.5 . . ?
C00A C00K C00D 106.35(17) . . ?
C00A C00K H00G 110.5 . . ?
C00D C00K H00G 110.5 . . ?
C00A C00K H00H 110.5 . . ?
C00D C00K H00H 110.5 . . ?
H00G C00K H00H 108.7 . . ?
C00B C00L C014 111.6(2) . . ?
C00B C00L C015 111.0(2) . . ?
C014 C00L C015 111.2(3) . . ?
C00B C00L H00L 107.6 . . ?
C014 C00L H00L 107.6 . . ?
C015 C00L H00L 107.6 . . ?
C00F C00M C00X 112.1(2) . . ?
C00F C00M C013 111.5(2) . . ?
C00X C00M C013 110.2(2) . . ?
C00F C00M H00M 107.6 . . ?
C00X C00M H00M 107.6 . . ?
C013 C00M H00M 107.6 . . ?
C00A C00N H00J 109.5 . . ?
C00A C00N H00K 109.5 . . ?
H00J C00N H00K 109.5 . . ?
C00A C00N H00N 109.5 . . ?
H00J C00N H00N 109.5 . . ?
H00K C00N H00N 109.5 . . ?
C00E C00O C00R 118.9(2) . . ?
C00E C00O H00O 120.6 . . ?
C00R C00O H00O 120.6 . . ?
C00V C00P C00B 121.0(3) . . ?
C00V C00P H00P 119.5 . . ?
C00B C00P H00P 119.5 . . ?
C00C C00Q H00Q 109.5 . . ?
C00C C00Q H00R 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
C00C C00Q H00S 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00O C00R C00I 121.4(3) . . ?
C00O C00R H00T 119.3 . . ?
C00I C00R H00T 119.3 . . ?
C00V C00S C00F 122.2(2) . . ?
C00V C00S H00U 118.9 . . ?
C00F C00S H00U 118.9 . . ?
C00D C00T H00V 109.5 . . ?
C00D C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00D C00T H00X 109.5 . . ?
H00V C00T H00X 109.5 . . ?
H00W C00T H00X 109.5 . . ?
C00C C00U H00Y 109.5 . . ?
C00C C00U H00Z 109.5 . . ?
H00Y C00U H00Z 109.5 . . ?
C00C C00U H010 109.5 . . ?
H00Y C00U H010 109.5 . . ?
H00Z C00U H010 109.5 . . ?
C00S C00V C00P 119.7(2) . . ?
C00S C00V H011 120.2 . . ?
C00P C00V H011 120.2 . . ?
C00J C00W C00Z 110.5(2) . . ?
C00J C00W H012 109.5 . . ?
C00Z C00W H012 109.5 . . ?
C00J C00W H013 109.5 . . ?
C00Z C00W H013 109.5 . . ?
H012 C00W H013 108.1 . . ?
C00M C00X H014 109.5 . . ?
C00M C00X H015 109.5 . . ?
H014 C00X H015 109.5 . . ?
C00M C00X H016 109.5 . . ?
H014 C00X H016 109.5 . . ?
H015 C00X H016 109.5 . . ?
C00G C00Y H017 109.5 . . ?
C00G C00Y H018 109.5 . . ?
H017 C00Y H018 109.5 . . ?
C00G C00Y H019 109.5 . . ?
H017 C00Y H019 109.5 . . ?
H018 C00Y H019 109.5 . . ?
C00W C00Z C00G 114.2(2) . . ?
C00W C00Z H01A 108.7 . . ?
C00G C00Z H01A 108.7 . . ?
C00W C00Z H01B 108.7 . . ?
C00G C00Z H01B 108.7 . . ?
H01A C00Z H01B 107.6 . . ?
C00D C010 H01C 109.5 . . ?
C00D C010 H01D 109.5 . . ?
H01C C010 H01D 109.5 . . ?
C00D C010 H01E 109.5 . . ?
H01C C010 H01E 109.5 . . ?
H01D C010 H01E 109.5 . . ?
N002 B11 N001 121.81(19) . . ?
N002 B11 C007 125.3(2) . . ?
N001 B11 C007 112.33(18) . . ?
C00G C012 H01F 109.5 . . ?
C00G C012 H01G 109.5 . . ?
H01F C012 H01G 109.5 . . ?
C00G C012 H01H 109.5 . . ?
H01F C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
C00M C013 H01I 109.5 . . ?
C00M C013 H01J 109.5 . . ?
H01I C013 H01J 109.5 . . ?
C00M C013 H01K 109.5 . . ?
H01I C013 H01K 109.5 . . ?
H01J C013 H01K 109.5 . . ?
C00L C014 H01L 109.5 . . ?
C00L C014 H01M 109.5 . . ?
H01L C014 H01M 109.5 . . ?
C00L C014 H01N 109.5 . . ?
H01L C014 H01N 109.5 . . ?
H01M C014 H01N 109.5 . . ?
C00L C015 H01O 109.5 . . ?
C00L C015 H01P 109.5 . . ?
H01O C015 H01P 109.5 . . ?
C00L C015 H01Q 109.5 . . ?
H01O C015 H01Q 109.5 . . ?
H01P C015 H01Q 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
C006 N001 N003 N005 -162.92(17) . . . . ?
B11 N001 N003 N005 -0.9(2) . . . . ?
N001 N003 N005 C008 179.14(16) . . . . ?
N003 N001 C006 C00I -6.9(3) . . . . ?
B11 N001 C006 C00I -167.6(2) . . . . ?
N003 N001 C006 C009 172.52(18) . . . . ?
B11 N001 C006 C009 11.9(3) . . . . ?
C00D N004 C007 C00A 3.6(3) . . . . ?
C00D N004 C007 B11 172.83(19) . . . . ?
N003 N005 C008 C00B 146.1(2) . . . . ?
N003 N005 C008 C00F -38.9(3) . . . . ?
C00I C006 C009 C00E 0.4(3) . . . . ?
N001 C006 C009 C00E -179.09(19) . . . . ?
N004 C007 C00A C00N -135.1(2) . . . . ?
B11 C007 C00A C00N 57.7(3) . . . . ?
N004 C007 C00A C00H 102.4(2) . . . . ?
B11 C007 C00A C00H -64.7(3) . . . . ?
N004 C007 C00A C00K -14.8(3) . . . . ?
B11 C007 C00A C00K 178.1(2) . . . . ?
C00F C008 C00B C00P 4.2(3) . . . . ?
N005 C008 C00B C00P 179.4(2) . . . . ?
C00F C008 C00B C00L -175.8(2) . . . . ?
N005 C008 C00B C00L -0.6(3) . . . . ?
B11 N002 C00C C00Q -79.0(3) . . . . ?
C00G N002 C00C C00Q 99.3(2) . . . . ?
B11 N002 C00C C00U 43.9(3) . . . . ?
C00G N002 C00C C00U -137.9(2) . . . . ?
B11 N002 C00C C00J 159.3(2) . . . . ?
C00G N002 C00C C00J -22.5(3) . . . . ?
C007 N004 C00D C00T -112.1(2) . . . . ?
C007 N004 C00D C010 129.1(2) . . . . ?
C007 N004 C00D C00K 9.3(3) . . . . ?
C006 C009 C00E C00O 0.0(3) . . . . ?
C00B C008 C00F C00S -4.4(3) . . . . ?
N005 C008 C00F C00S -179.1(2) . . . . ?
C00B C008 C00F C00M 172.8(2) . . . . ?
N005 C008 C00F C00M -1.9(4) . . . . ?
B11 N002 C00G C012 -91.0(3) . . . . ?
C00C N002 C00G C012 90.8(2) . . . . ?
B11 N002 C00G C00Y 30.2(3) . . . . ?
C00C N002 C00G C00Y -148.0(2) . . . . ?
B11 N002 C00G C00Z 145.3(2) . . . . ?
C00C N002 C00G C00Z -33.0(3) . . . . ?
C009 C006 C00I C00R -0.8(3) . . . . ?
N001 C006 C00I C00R 178.6(2) . . . . ?
C00Q C00C C00J C00W -64.5(3) . . . . ?
C00U C00C C00J C00W 177.7(2) . . . . ?
N002 C00C C00J C00W 58.6(3) . . . . ?
C00N C00A C00K C00D 142.0(2) . . . . ?
C00H C00A C00K C00D -96.6(2) . . . . ?
C007 C00A C00K C00D 19.1(3) . . . . ?
N004 C00D C00K C00A -18.2(3) . . . . ?
C00T C00D C00K C00A 99.6(2) . . . . ?
C010 C00D C00K C00A -134.9(2) . . . . ?
C00P C00B C00L C014 56.2(3) . . . . ?
C008 C00B C00L C014 -123.7(3) . . . . ?
C00P C00B C00L C015 -68.5(3) . . . . ?
C008 C00B C00L C015 111.6(3) . . . . ?
C00S C00F C00M C00X -71.7(3) . . . . ?
C008 C00F C00M C00X 111.2(3) . . . . ?
C00S C00F C00M C013 52.5(3) . . . . ?
C008 C00F C00M C013 -124.6(3) . . . . ?
C009 C00E C00O C00R 0.2(4) . . . . ?
C008 C00B C00P C00V -1.1(4) . . . . ?
C00L C00B C00P C00V 179.0(2) . . . . ?
C00E C00O C00R C00I -0.6(4) . . . . ?
C006 C00I C00R C00O 0.9(4) . . . . ?
C008 C00F C00S C00V 1.4(4) . . . . ?
C00M C00F C00S C00V -175.9(2) . . . . ?
C00F C00S C00V C00P 1.6(4) . . . . ?
C00B C00P C00V C00S -1.8(4) . . . . ?
C00C C00J C00W C00Z -32.0(3) . . . . ?
C00J C00W C00Z C00G -27.6(3) . . . . ?
N002 C00G C00Z C00W 61.3(3) . . . . ?
C012 C00G C00Z C00W -63.1(3) . . . . ?
C00Y C00G C00Z C00W 179.8(2) . . . . ?
C00G N002 B11 N001 -163.5(2) . . . . ?
C00C N002 B11 N001 14.7(3) . . . . ?
C00G N002 B11 C007 25.6(3) . . . . ?
C00C N002 B11 C007 -156.3(2) . . . . ?
N003 N001 B11 N002 89.6(2) . . . . ?
C006 N001 B11 N002 -110.6(2) . . . . ?
N003 N001 B11 C007 -98.4(2) . . . . ?
C006 N001 B11 C007 61.5(2) . . . . ?
N004 C007 B11 N002 58.9(3) . . . . ?
C00A C007 B11 N002 -134.0(3) . . . . ?
N004 C007 B11 N001 -112.8(2) . . . . ?
C00A C007 B11 N001 54.3(3) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_Compound6c
_database_code_depnum_ccdc_archive 'CCDC 2362584'
loop_
_audit_author_name
_audit_author_address
'Corinna Czernetzki'
;Uni Wuerzburg
Germany
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H52 B Cl2 N5'
_chemical_formula_sum            'C35 H52 B Cl2 N5'
_chemical_formula_weight         624.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   23.6475(4)
_cell_length_b                   15.5802(3)
_cell_length_c                   18.9468(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6140(10)
_cell_angle_gamma                90
_cell_volume                     6966.74(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35500
_cell_measurement_theta_min      3.4010
_cell_measurement_theta_max      74.8450


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    1.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.2442
0 1 0 0.3054
1 0 1 0.0586
-1 0 -1 0.0742
-1 -1 0 0.2362
1 1 0 0.2342
1 0 -1 0.0604
-1 0 1 0.0181

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     23.00  48.00   0.50    0.31    --   58.61-115.00 -14.00   50
   2  ω    -44.00 -18.00   0.50    0.31    --  -60.19 115.00  75.00   52
   3  ω    -63.00 -26.00   0.50    0.31    --  -69.72 115.00  75.00   74
   4  ω     41.00  94.00   0.50    0.31    --   71.30-115.00 -14.00  106
   5  ω    -97.00 -71.00   0.50    0.31    --  -76.37 115.00  75.00   52
   6  ω     41.00  66.00   0.50    0.31    --   82.31-115.00 -14.00   50
   7  ω    -94.00 -61.00   0.50    0.31    --  -46.00 -48.00 -40.36   66
   8  ω     60.00  92.00   0.50    0.31    --   46.00  52.00  45.22   64
   9  ω     32.00  66.00   0.50    0.31    --   58.61 -95.00-120.00   68
  10  ω   -110.00 -75.00   0.50    0.31    --  -62.00 -51.00 141.82   70
  11  ω   -108.00 -81.00   0.50    0.31    --  -62.00 -51.00  37.48   54
  12  ω   -114.00 -81.00   0.50    0.31    --  -66.00 -47.00 -81.30   66
  13  ω   -109.00 -83.00   0.50    0.31    --  -70.00 -55.00  69.15   52
  14  ω     43.00  79.00   0.50    0.31    --   71.30 -95.00  60.00   72
  15  ω   -127.00 -98.00   0.50    0.31    --  -79.50 -36.00-105.78   58
  16  ω   -120.00 -94.00   0.50    0.31    --  -79.50 -64.00-135.89   52
  17  ω   -126.00 -95.00   0.50    0.31    --  -79.50 -59.00  19.26   62
  18  ω     70.00  96.00   0.50    0.31    --   82.31-112.00  30.00   52
  19  ω     70.00  96.00   0.50    0.31    --   82.31-112.00  90.00   52
  20  ω     70.00  97.00   0.50    0.31    --   82.31-112.00  60.00   54
  21  ω     65.00  96.00   0.50    0.31    --   82.31-112.00   0.00   62
  22  ω     98.00 133.00   0.50    0.31    --   85.25  40.00 -68.35   70
  23  ω     65.00  97.00   0.50    0.31    --   85.25-117.00  11.34   64
  24  ω    104.00 129.00   0.50    0.31    --   85.25 113.00 173.56   50
  25  ω     65.00  94.00   0.50    0.31    --   85.25-107.00 108.24   58
  26  ω     42.00  96.00   0.50    0.31    --   85.25-130.00  -1.09  108
  27  ω     50.00  75.00   0.50    0.31    --   85.25-100.00 125.77   50
  28  ω     51.00  87.00   0.50    0.31    --   85.25 -90.00   4.21   72
  29  ω     46.00  72.00   0.50    0.31    --   85.25 -74.00 -98.51   52
  30  ω     38.00  64.00   0.50    0.31    --   85.25-118.00-131.13   52
  31  ω     97.00 137.00   0.50    0.31    --   85.25  33.00 150.26   80
  32  ω    103.00 128.00   0.50    0.31    --   85.25 114.00  74.88   50
  33  ω     54.00  88.00   0.50    0.31    --   85.25-110.00  62.83   68
  34  ω    104.00 134.00   0.50    0.31    --   85.25 114.00 125.70   60
  35  ω    103.00 129.00   0.50    0.31    --   85.25  52.00-137.34   52
  36  ω    102.00 129.00   0.50    0.31    --   85.25  49.00 159.08   54
  37  ω     65.00  91.00   0.50    0.31    --   85.25-127.00 -59.57   52
  38  ω     98.00 132.00   0.50    0.31    --   85.25  45.00  57.84   68
  39  ω     65.00 100.00   0.50    0.31    --   85.25-122.00-160.96   70
  40  ω     45.00  71.00   0.50    0.31    --   85.25-102.00 -51.73   52
  41  ω     98.00 125.00   0.50    0.31    --   85.25  44.00  70.79   54
  42  ω     40.00  85.00   0.50    0.31    --   85.25-130.00-178.40   90
  43  ω     62.00  88.00   0.50    0.31    --   85.25-123.00 154.50   52
  44  ω     99.00 124.00   0.50    0.31    --   85.25  49.00 -26.69   50
  45  ω     97.00 124.00   0.50    0.31    --   85.25  58.00  23.33   54
  46  ω     98.00 132.00   0.50    0.31    --   85.25  44.00 -98.69   68
  47  ω     48.00  89.00   0.50    0.31    --   85.25-101.00-111.50   82
  48  ω     43.00  94.00   0.50    0.31    --   85.25-112.00-159.35  102
  49  ω     97.00 122.00   0.50    0.31    --   85.25  56.00-109.60   50

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            22478
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.399
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22478
_reflns_number_gt                19772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_twin_special_details            
;
 Component 2 rotated by -179.9928° around [1.00 0.00 -0.05] (reciprocal) or [1.00 -0.00 0.00] (direct)
;
loop_

_refine_special_details
;
Refined as a 2-component twin. The BASF parameter was refined to 48.9%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+2.3373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22478
_refine_ls_number_parameters     800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1_1 B 0.15598(12) 0.40438(18) 0.76022(14) 0.0213(5) Uani 1 1 d . . . . .
N2_1 N 0.09401(9) 0.48439(13) 0.67131(10) 0.0238(4) Uani 1 1 d . . . . .
N3_1 N 0.09742(10) 0.56518(14) 0.65691(10) 0.0273(5) Uani 1 1 d . . . . .
N1_1 N 0.11408(9) 0.45769(13) 0.73239(10) 0.0219(4) Uani 1 1 d . . . . .
C1_2 C 0.14148(10) 0.36674(15) 0.83702(12) 0.0201(5) Uani 1 1 d . . . . .
N1_2 N 0.10212(8) 0.39538(12) 0.87664(9) 0.0192(4) Uani 1 1 d . . . . .
C2_2 C 0.16917(11) 0.28714(16) 0.87283(12) 0.0247(5) Uani 1 1 d . . . . .
C3_2 C 0.13152(11) 0.26945(16) 0.93471(12) 0.0264(5) Uani 1 1 d . . . . .
H01R_2 H 0.103124 0.224625 0.921531 0.032 Uiso 1 1 calc R U . . .
H01S_2 H 0.154858 0.249775 0.976845 0.032 Uiso 1 1 calc R U . . .
C4_2 C 0.10245(11) 0.35358(16) 0.95006(11) 0.0235(5) Uani 1 1 d . . . . .
C5_2 C 0.16554(14) 0.21103(17) 0.82129(14) 0.0362(6) Uani 1 1 d . . . . .
H02R_2 H 0.126681 0.205795 0.800513 0.054 Uiso 1 1 calc R U . . .
H02S_2 H 0.176179 0.158147 0.846805 0.054 Uiso 1 1 calc R U . . .
H02T_2 H 0.191433 0.220549 0.783661 0.054 Uiso 1 1 calc R U . . .
C6_2 C 0.23137(12) 0.2995(2) 0.89856(16) 0.0401(7) Uani 1 1 d . . . . .
H02U_2 H 0.253922 0.311402 0.858030 0.060 Uiso 1 1 calc R U . . .
H02V_2 H 0.245432 0.247115 0.922383 0.060 Uiso 1 1 calc R U . . .
H02W_2 H 0.234542 0.347735 0.931731 0.060 Uiso 1 1 calc R U . . .
C7_2 C 0.04385(12) 0.34075(18) 0.97648(13) 0.0297(6) Uani 1 1 d . . . . .
H01Z_2 H 0.025671 0.396683 0.981877 0.045 Uiso 1 1 calc R U . . .
H011_2 H 0.047031 0.311315 1.022267 0.045 Uiso 1 1 calc R U . . .
H012_2 H 0.020972 0.305942 0.942364 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.13678(13) 0.41082(18) 1.00249(13) 0.0318(6) Uani 1 1 d . . . . .
H029_2 H 0.173506 0.423957 0.983799 0.048 Uiso 1 1 calc R U . . .
H02A_2 H 0.142781 0.380881 1.047825 0.048 Uiso 1 1 calc R U . . .
H02B_2 H 0.116037 0.464312 1.009422 0.048 Uiso 1 1 calc R U . . .
C1_3 C 0.05693(10) 0.45639(15) 0.85762(11) 0.0200(5) Uani 1 1 d . . . . .
C2_3 C 0.00540(10) 0.42099(16) 0.82985(12) 0.0219(5) Uani 1 1 d . . . . .
C3_3 C -0.04075(11) 0.47611(17) 0.81975(13) 0.0258(5) Uani 1 1 d . . . . .
H3_3 H -0.075830 0.454221 0.800220 0.031 Uiso 1 1 calc R U . . .
C4_3 C -0.03658(11) 0.56208(17) 0.83755(13) 0.0272(5) Uani 1 1 d . . . . .
H01E_3 H -0.068950 0.598165 0.832166 0.033 Uiso 1 1 calc R U . . .
C5_3 C 0.01461(11) 0.59506(17) 0.86306(12) 0.0252(5) Uani 1 1 d . . . . .
H5_3 H 0.017202 0.654513 0.873908 0.030 Uiso 1 1 calc R U . . .
C6_3 C 0.06280(10) 0.54409(16) 0.87351(12) 0.0217(5) Uani 1 1 d . . . . .
C7_3 C -0.00170(10) 0.32756(16) 0.80690(12) 0.0235(5) Uani 1 1 d . . . . .
H7_3 H 0.030567 0.293857 0.829478 0.028 Uiso 1 1 calc R U . . .
C8_3 C 0.00089(12) 0.32069(19) 0.72626(13) 0.0314(6) Uani 1 1 d . . . . .
H00A_3 H -0.031261 0.351559 0.703056 0.047 Uiso 1 1 calc R U . . .
H00B_3 H -0.000806 0.260155 0.712221 0.047 Uiso 1 1 calc R U . . .
H00C_3 H 0.036383 0.345963 0.712065 0.047 Uiso 1 1 calc R U . . .
C9_3 C -0.05713(11) 0.28712(18) 0.82860(15) 0.0320(6) Uani 1 1 d . . . . .
H01T_3 H -0.089228 0.313743 0.801631 0.048 Uiso 1 1 calc R U . . .
H01U_3 H -0.060868 0.296413 0.879250 0.048 Uiso 1 1 calc R U . . .
H01V_3 H -0.056707 0.225377 0.818789 0.048 Uiso 1 1 calc R U . . .
C10_3 C 0.11841(11) 0.58797(16) 0.89616(13) 0.0256(5) Uani 1 1 d . . . . .
H10_3 H 0.148616 0.543215 0.902451 0.031 Uiso 1 1 calc R U . . .
C11_3 C 0.13458(12) 0.65053(17) 0.83777(14) 0.0310(6) Uani 1 1 d . . . . .
H01F_3 H 0.131723 0.621101 0.791977 0.047 Uiso 1 1 calc R U . . .
H01G_3 H 0.173545 0.670509 0.847896 0.047 Uiso 1 1 calc R U . . .
H01H_3 H 0.108758 0.699789 0.836312 0.047 Uiso 1 1 calc R U . . .
C12_3 C 0.11526(13) 0.63734(18) 0.96611(14) 0.0353(6) Uani 1 1 d . . . . .
H03B_3 H 0.152324 0.662713 0.979480 0.053 Uiso 1 1 calc R U . . .
H03C_3 H 0.104640 0.597822 1.003279 0.053 Uiso 1 1 calc R U . . .
H03D_3 H 0.086825 0.682954 0.960151 0.053 Uiso 1 1 calc R U . . .
N1_4 N 0.21035(9) 0.38047(14) 0.73015(11) 0.0251(4) Uani 1 1 d . . . . .
C1_4 C 0.20713(12) 0.33890(18) 0.65842(14) 0.0315(6) Uani 1 1 d . . . . .
C2_4 C 0.21352(14) 0.4042(2) 0.59835(15) 0.0416(7) Uani 1 1 d . . . . .
H039_4 H 0.217549 0.372665 0.553594 0.050 Uiso 1 1 calc R U . . .
H03A_4 H 0.178567 0.439170 0.592649 0.050 Uiso 1 1 calc R U . . .
C3_4 C 0.26406(15) 0.4638(2) 0.61123(17) 0.0474(8) Uani 1 1 d . . . . .
H02H_4 H 0.299691 0.430498 0.611215 0.057 Uiso 1 1 calc R U . . .
H02I_4 H 0.264288 0.507169 0.573028 0.057 Uiso 1 1 calc R U . . .
C4_4 C 0.26007(13) 0.5082(2) 0.68202(17) 0.0404(7) Uani 1 1 d . . . . .
H01I_4 H 0.225603 0.544371 0.680244 0.048 Uiso 1 1 calc R U . . .
H01J_4 H 0.293262 0.546339 0.690620 0.048 Uiso 1 1 calc R U . . .
C5_4 C 0.25789(11) 0.44430(18) 0.74399(15) 0.0321(6) Uani 1 1 d . . . . .
C6_4 C 0.14937(13) 0.29533(18) 0.64500(13) 0.0324(6) Uani 1 1 d . . . . .
H01W_4 H 0.147732 0.266868 0.598793 0.049 Uiso 1 1 calc R U . . .
H01X_4 H 0.119308 0.338578 0.645582 0.049 Uiso 1 1 calc R U . . .
H01Y_4 H 0.144122 0.252690 0.682044 0.049 Uiso 1 1 calc R U . . .
C7_4 C 0.25207(14) 0.2673(2) 0.65345(17) 0.0408(7) Uani 1 1 d . . . . .
H030_4 H 0.242265 0.231192 0.612108 0.061 Uiso 1 1 calc R U . . .
H031_4 H 0.253010 0.232018 0.696348 0.061 Uiso 1 1 calc R U . . .
H032_4 H 0.289390 0.293244 0.648753 0.061 Uiso 1 1 calc R U . . .
C8_4 C 0.31612(12) 0.4011(2) 0.75770(18) 0.0413(7) Uani 1 1 d . . . . .
H033_4 H 0.328253 0.376537 0.713484 0.062 Uiso 1 1 calc R U . . .
H034_4 H 0.313263 0.355341 0.792815 0.062 Uiso 1 1 calc R U . . .
H035_4 H 0.343882 0.443798 0.775510 0.062 Uiso 1 1 calc R U . . .
C9_4 C 0.24755(12) 0.49685(19) 0.81056(16) 0.0358(6) Uani 1 1 d . . . . .
H02J_4 H 0.279599 0.535675 0.820985 0.054 Uiso 1 1 calc R U . . .
H02K_4 H 0.243745 0.457939 0.850623 0.054 Uiso 1 1 calc R U . . .
H02L_4 H 0.212708 0.530466 0.802544 0.054 Uiso 1 1 calc R U . . .
C1_5 C 0.06565(12) 0.58320(16) 0.59208(12) 0.0274(5) Uani 1 1 d . . . . .
Cl1_5 Cl -0.03016(3) 0.55419(5) 0.65872(3) 0.03576(16) Uani 1 1 d . . . . .
C2_5 C 0.00685(12) 0.58022(16) 0.58542(12) 0.0277(5) Uani 1 1 d . . . . .
Cl2_5 Cl 0.16581(3) 0.62161(5) 0.53716(4) 0.04482(19) Uani 1 1 d . . . . .
C3_5 C -0.02425(13) 0.59911(17) 0.52227(13) 0.0308(6) Uani 1 1 d . . . . .
H3_5 H -0.064417 0.595206 0.519337 0.037 Uiso 1 1 calc R U . . .
C4_5 C 0.00435(13) 0.62364(16) 0.46390(13) 0.0323(6) Uani 1 1 d . . . . .
H01D_5 H -0.016187 0.635509 0.420284 0.039 Uiso 1 1 calc R U . . .
C5_5 C 0.06259(13) 0.63085(17) 0.46906(13) 0.0332(6) Uani 1 1 d . . . . .
H5_5 H 0.082131 0.649012 0.429384 0.040 Uiso 1 1 calc R U . . .
C6_5 C 0.09246(13) 0.61156(17) 0.53220(13) 0.0307(6) Uani 1 1 d . . . . .
B1_6 B 0.35125(12) 0.91389(18) 0.73686(14) 0.0229(5) Uani 1 1 d . . . . .
N2_6 N 0.41756(8) 0.99152(13) 0.66225(10) 0.0214(4) Uani 1 1 d . . . . .
N3_6 N 0.41248(9) 1.07116(13) 0.64410(10) 0.0242(4) Uani 1 1 d . . . . .
N1_6 N 0.39495(9) 0.96624(13) 0.71878(10) 0.0217(4) Uani 1 1 d . . . . .
C1_7 C 0.35950(10) 0.87992(16) 0.81763(12) 0.0232(5) Uani 1 1 d . . . . .
N1_7 N 0.39897(9) 0.90547(13) 0.86446(10) 0.0205(4) Uani 1 1 d . . . . .
C2_7 C 0.32366(12) 0.81038(18) 0.85098(14) 0.0325(6) Uani 1 1 d . . . . .
C3_7 C 0.35789(13) 0.78960(18) 0.92018(14) 0.0341(6) Uani 1 1 d . . . . .
H02M_7 H 0.332138 0.779049 0.958479 0.041 Uiso 1 1 calc R U . . .
H02N_7 H 0.381203 0.737591 0.914401 0.041 Uiso 1 1 calc R U . . .
C4_7 C 0.39561(11) 0.86635(16) 0.93817(12) 0.0254(5) Uani 1 1 d . . . . .
C5_7 C 0.31845(17) 0.7296(2) 0.80502(16) 0.0501(9) Uani 1 1 d . . . . .
H03G_7 H 0.294621 0.741928 0.762017 0.075 Uiso 1 1 calc R U . . .
H03H_7 H 0.301225 0.683443 0.831483 0.075 Uiso 1 1 calc R U . . .
H03I_7 H 0.356178 0.711739 0.792132 0.075 Uiso 1 1 calc R U . . .
C6_7 C 0.26373(13) 0.8427(2) 0.86413(17) 0.0484(8) Uani 1 1 d . . . . .
H036_7 H 0.242699 0.853102 0.818695 0.073 Uiso 1 1 calc R U . . .
H037_7 H 0.266441 0.896289 0.891263 0.073 Uiso 1 1 calc R U . . .
H038_7 H 0.243895 0.799430 0.890790 0.073 Uiso 1 1 calc R U . . .
C7_7 C 0.36915(13) 0.93082(19) 0.98656(13) 0.0353(6) Uani 1 1 d . . . . .
H02O_7 H 0.394607 0.980049 0.994175 0.053 Uiso 1 1 calc R U . . .
H02P_7 H 0.363019 0.903559 1.032062 0.053 Uiso 1 1 calc R U . . .
H02Q_7 H 0.332781 0.950403 0.964631 0.053 Uiso 1 1 calc R U . . .
C8_7 C 0.45300(12) 0.83960(18) 0.97133(13) 0.0316(6) Uani 1 1 d . . . . .
H026_7 H 0.470263 0.797636 0.940714 0.047 Uiso 1 1 calc R U . . .
H027_7 H 0.448207 0.813787 1.017739 0.047 Uiso 1 1 calc R U . . .
H028_7 H 0.477580 0.890093 0.976940 0.047 Uiso 1 1 calc R U . . .
C1_8 C 0.44508(10) 0.96607(16) 0.85404(11) 0.0205(5) Uani 1 1 d . . . . .
C2_8 C 0.49791(10) 0.93190(16) 0.83767(12) 0.0214(5) Uani 1 1 d . . . . .
C3_8 C 0.54327(11) 0.98817(17) 0.83592(12) 0.0247(5) Uani 1 1 d . . . . .
H3_8 H 0.579425 0.966628 0.825661 0.030 Uiso 1 1 calc R U . . .
C4_8 C 0.53702(11) 1.07504(17) 0.84878(12) 0.0264(5) Uani 1 1 d . . . . .
H4_8 H 0.568773 1.112314 0.848159 0.032 Uiso 1 1 calc R U . . .
C5_8 C 0.48445(11) 1.10723(16) 0.86252(12) 0.0251(5) Uani 1 1 d . . . . .
H5_8 H 0.480455 1.167088 0.870361 0.030 Uiso 1 1 calc R U . . .
C6_8 C 0.43699(11) 1.05433(16) 0.86521(11) 0.0226(5) Uani 1 1 d . . . . .
C7_8 C 0.50681(10) 0.83854(16) 0.81636(12) 0.0241(5) Uani 1 1 d . . . . .
H7_8 H 0.472616 0.804750 0.827777 0.029 Uiso 1 1 calc R U . . .
C8_8 C 0.51326(11) 0.83326(18) 0.73609(13) 0.0290(5) Uani 1 1 d . . . . .
H01A_8 H 0.481192 0.862274 0.710962 0.043 Uiso 1 1 calc R U . . .
H01B_8 H 0.514014 0.772923 0.721555 0.043 Uiso 1 1 calc R U . . .
H01C_8 H 0.548661 0.861217 0.724666 0.043 Uiso 1 1 calc R U . . .
C9_8 C 0.55920(12) 0.79761(18) 0.85495(14) 0.0319(6) Uani 1 1 d . . . . .
H01K_8 H 0.562141 0.737460 0.840518 0.048 Uiso 1 1 calc R U . . .
H01L_8 H 0.555581 0.800579 0.906135 0.048 Uiso 1 1 calc R U . . .
H01M_8 H 0.593276 0.828709 0.842809 0.048 Uiso 1 1 calc R U . . .
C10_8 C 0.38002(11) 1.09690(16) 0.87424(13) 0.0253(5) Uani 1 1 d . . . . .
H10_8 H 0.350150 1.051374 0.872672 0.030 Uiso 1 1 calc R U . . .
C11_8 C 0.36654(12) 1.15971(17) 0.81278(14) 0.0300(6) Uani 1 1 d . . . . .
H023_8 H 0.371996 1.130769 0.767786 0.045 Uiso 1 1 calc R U . . .
H024_8 H 0.391913 1.209376 0.817732 0.045 Uiso 1 1 calc R U . . .
H025_8 H 0.327146 1.178977 0.813672 0.045 Uiso 1 1 calc R U . . .
C12_8 C 0.37800(13) 1.14583(18) 0.94470(14) 0.0337(6) Uani 1 1 d . . . . .
H02C_8 H 0.405366 1.193117 0.945767 0.050 Uiso 1 1 calc R U . . .
H02D_8 H 0.387523 1.106607 0.984108 0.050 Uiso 1 1 calc R U . . .
H02E_8 H 0.339818 1.168895 0.949053 0.050 Uiso 1 1 calc R U . . .
N1_9 N 0.30008(9) 0.88792(14) 0.69122(11) 0.0243(4) Uani 1 1 d . . . . .
C2_9 C 0.26095(12) 1.00939(19) 0.61548(15) 0.0348(6) Uani 1 1 d . . . . .
H02F_9 H 0.228110 1.048628 0.608932 0.042 Uiso 1 1 calc R U . . .
H02G_9 H 0.295503 1.045022 0.622586 0.042 Uiso 1 1 calc R U . . .
C3_9 C 0.26505(13) 0.9560(2) 0.54894(15) 0.0367(6) Uani 1 1 d . . . . .
H03E_9 H 0.271023 0.993954 0.508140 0.044 Uiso 1 1 calc R U . . .
H03F_9 H 0.229433 0.923659 0.538839 0.044 Uiso 1 1 calc R U . . .
C4_9 C 0.31452(12) 0.89413(18) 0.56018(14) 0.0318(6) Uani 1 1 d . . . . .
H021_9 H 0.350205 0.927458 0.564920 0.038 Uiso 1 1 calc R U . . .
H022_9 H 0.316070 0.857075 0.517902 0.038 Uiso 1 1 calc R U . . .
C5_9 C 0.31071(11) 0.83698(17) 0.62579(13) 0.0276(5) Uani 1 1 d . . . . .
C6_9 C 0.19466(12) 0.9148(2) 0.67956(18) 0.0425(7) Uani 1 1 d . . . . .
H02X_9 H 0.166412 0.960165 0.683937 0.064 Uiso 1 1 calc R U . . .
H02Y_9 H 0.192348 0.873973 0.718644 0.064 Uiso 1 1 calc R U . . .
H02Z_9 H 0.187258 0.884716 0.634482 0.064 Uiso 1 1 calc R U . . .
C7_9 C 0.25783(12) 1.0173(2) 0.74493(16) 0.0370(6) Uani 1 1 d . . . . .
H01O_9 H 0.294783 1.045950 0.747585 0.056 Uiso 1 1 calc R U . . .
H01P_9 H 0.253226 0.985462 0.788819 0.056 Uiso 1 1 calc R U . . .
H01Q_9 H 0.227709 1.060289 0.738460 0.056 Uiso 1 1 calc R U . . .
C8_9 C 0.26462(13) 0.76793(18) 0.61044(15) 0.0359(6) Uani 1 1 d . . . . .
H013_9 H 0.229799 0.795375 0.590831 0.054 Uiso 1 1 calc R U . . .
H015_9 H 0.257009 0.738261 0.654451 0.054 Uiso 1 1 calc R U . . .
H016_9 H 0.277842 0.726391 0.576306 0.054 Uiso 1 1 calc R U . . .
C9_9 C 0.36685(12) 0.78841(18) 0.63737(15) 0.0325(6) Uani 1 1 d . . . . .
H017_9 H 0.374112 0.755788 0.594654 0.049 Uiso 1 1 calc R U . . .
H018_9 H 0.364659 0.748913 0.677359 0.049 Uiso 1 1 calc R U . . .
H020_9 H 0.397697 0.829465 0.647506 0.049 Uiso 1 1 calc R U . . .
C1_9 C 0.25431(11) 0.95474(18) 0.68209(14) 0.0292(6) Uani 1 1 d . . . . .
C1_10 C 0.44619(11) 1.08737(15) 0.58561(12) 0.0236(5) Uani 1 1 d . . . . .
Cl1_10 Cl 0.34822(3) 1.13724(5) 0.51522(4) 0.04171(18) Uani 1 1 d . . . . .
C2_10 C 0.42063(12) 1.11849(17) 0.52157(13) 0.0292(6) Uani 1 1 d . . . . .
Cl2_10 Cl 0.54138(3) 1.05298(5) 0.66759(3) 0.03495(16) Uani 1 1 d . . . . .
C3_10 C 0.45103(13) 1.13355(17) 0.46291(13) 0.0329(6) Uani 1 1 d . . . . .
H3_10 H 0.432177 1.152528 0.419964 0.039 Uiso 1 1 calc R U . . .
C4_10 C 0.50867(13) 1.12097(17) 0.46694(14) 0.0333(6) Uani 1 1 d . . . . .
H01N_10 H 0.529498 1.129801 0.426293 0.040 Uiso 1 1 calc R U . . .
C5_10 C 0.53659(13) 1.09545(17) 0.53005(14) 0.0306(6) Uani 1 1 d . . . . .
H5_10 H 0.576579 1.088442 0.533511 0.037 Uiso 1 1 calc R U . . .
C6_10 C 0.50488(11) 1.08034(16) 0.58816(12) 0.0255(5) 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
B1_1 N1_1 1.373(3) . ?
B1_1 N1_4 1.486(3) . ?
B1_1 C1_2 1.625(3) . ?
N2_1 N3_1 1.291(3) . ?
N2_1 N1_1 1.292(3) . ?
N3_1 C1_5 1.427(3) . ?
C1_2 N1_2 1.310(3) . ?
C1_2 C2_2 1.540(3) . ?
N1_2 C1_3 1.458(3) . ?
N1_2 C4_2 1.536(3) . ?
C2_2 C6_2 1.532(4) . ?
C2_2 C5_2 1.535(4) . ?
C2_2 C3_2 1.541(3) . ?
C3_2 C4_2 1.517(3) . ?
C3_2 H01R_2 0.9900 . ?
C3_2 H01S_2 0.9900 . ?
C4_2 C7_2 1.516(4) . ?
C4_2 C8_2 1.530(3) . ?
C5_2 H02R_2 0.9800 . ?
C5_2 H02S_2 0.9800 . ?
C5_2 H02T_2 0.9800 . ?
C6_2 H02U_2 0.9800 . ?
C6_2 H02V_2 0.9800 . ?
C6_2 H02W_2 0.9800 . ?
C7_2 H01Z_2 0.9800 . ?
C7_2 H011_2 0.9800 . ?
C7_2 H012_2 0.9800 . ?
C8_2 H029_2 0.9800 . ?
C8_2 H02A_2 0.9800 . ?
C8_2 H02B_2 0.9800 . ?
C1_3 C6_3 1.404(3) . ?
C1_3 C2_3 1.409(3) . ?
C2_3 C3_3 1.393(3) . ?
C2_3 C7_3 1.525(3) . ?
C3_3 C4_3 1.383(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.374(4) . ?
C4_3 H01E_3 0.9500 . ?
C5_3 C6_3 1.393(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C10_3 1.520(3) . ?
C7_3 C9_3 1.534(3) . ?
C7_3 C8_3 1.537(3) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H00A_3 0.9800 . ?
C8_3 H00B_3 0.9800 . ?
C8_3 H00C_3 0.9800 . ?
C9_3 H01T_3 0.9800 . ?
C9_3 H01U_3 0.9800 . ?
C9_3 H01V_3 0.9800 . ?
C10_3 C12_3 1.538(3) . ?
C10_3 C11_3 1.541(4) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H01F_3 0.9800 . ?
C11_3 H01G_3 0.9800 . ?
C11_3 H01H_3 0.9800 . ?
C12_3 H03B_3 0.9800 . ?
C12_3 H03C_3 0.9800 . ?
C12_3 H03D_3 0.9800 . ?
N1_4 C1_4 1.503(3) . ?
N1_4 C5_4 1.511(3) . ?
C1_4 C6_4 1.532(4) . ?
C1_4 C2_4 1.541(4) . ?
C1_4 C7_4 1.548(4) . ?
C2_4 C3_4 1.521(5) . ?
C2_4 H039_4 0.9900 . ?
C2_4 H03A_4 0.9900 . ?
C3_4 C4_4 1.517(5) . ?
C3_4 H02H_4 0.9900 . ?
C3_4 H02I_4 0.9900 . ?
C4_4 C5_4 1.543(4) . ?
C4_4 H01I_4 0.9900 . ?
C4_4 H01J_4 0.9900 . ?
C5_4 C9_4 1.536(4) . ?
C5_4 C8_4 1.540(4) . ?
C6_4 H01W_4 0.9800 . ?
C6_4 H01X_4 0.9800 . ?
C6_4 H01Y_4 0.9800 . ?
C7_4 H030_4 0.9800 . ?
C7_4 H031_4 0.9800 . ?
C7_4 H032_4 0.9800 . ?
C8_4 H033_4 0.9800 . ?
C8_4 H034_4 0.9800 . ?
C8_4 H035_4 0.9800 . ?
C9_4 H02J_4 0.9800 . ?
C9_4 H02K_4 0.9800 . ?
C9_4 H02L_4 0.9800 . ?
C1_5 C2_5 1.389(4) . ?
C1_5 C6_5 1.405(4) . ?
Cl1_5 C2_5 1.736(3) . ?
C2_5 C3_5 1.396(3) . ?
Cl2_5 C6_5 1.738(3) . ?
C3_5 C4_5 1.386(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.379(4) . ?
C4_5 H01D_5 0.9500 . ?
C5_5 C6_5 1.384(4) . ?
C5_5 H5_5 0.9500 . ?
B1_6 N1_6 1.377(3) . ?
B1_6 N1_9 1.498(3) . ?
B1_6 C1_7 1.619(4) . ?
N2_6 N1_6 1.288(3) . ?
N2_6 N3_6 1.291(3) . ?
N3_6 C1_10 1.428(3) . ?
C1_7 N1_7 1.309(3) . ?
C1_7 C2_7 1.536(3) . ?
N1_7 C1_8 1.465(3) . ?
N1_7 C4_7 1.530(3) . ?
C2_7 C5_7 1.531(4) . ?
C2_7 C3_7 1.531(4) . ?
C2_7 C6_7 1.539(4) . ?
C3_7 C4_7 1.518(4) . ?
C3_7 H02M_7 0.9900 . ?
C3_7 H02N_7 0.9900 . ?
C4_7 C8_7 1.517(4) . ?
C4_7 C7_7 1.521(3) . ?
C5_7 H03G_7 0.9800 . ?
C5_7 H03H_7 0.9800 . ?
C5_7 H03I_7 0.9800 . ?
C6_7 H036_7 0.9800 . ?
C6_7 H037_7 0.9800 . ?
C6_7 H038_7 0.9800 . ?
C7_7 H02O_7 0.9800 . ?
C7_7 H02P_7 0.9800 . ?
C7_7 H02Q_7 0.9800 . ?
C8_7 H026_7 0.9800 . ?
C8_7 H027_7 0.9800 . ?
C8_7 H028_7 0.9800 . ?
C1_8 C6_8 1.406(3) . ?
C1_8 C2_8 1.410(3) . ?
C2_8 C3_8 1.387(3) . ?
C2_8 C7_8 1.528(3) . ?
C3_8 C4_8 1.385(4) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.380(4) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.396(4) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C10_8 1.521(3) . ?
C7_8 C9_8 1.537(3) . ?
C7_8 C8_8 1.540(3) . ?
C7_8 H7_8 1.0000 . ?
C8_8 H01A_8 0.9800 . ?
C8_8 H01B_8 0.9800 . ?
C8_8 H01C_8 0.9800 . ?
C9_8 H01K_8 0.9800 . ?
C9_8 H01L_8 0.9800 . ?
C9_8 H01M_8 0.9800 . ?
C10_8 C11_8 1.539(3) . ?
C10_8 C12_8 1.541(3) . ?
C10_8 H10_8 1.0000 . ?
C11_8 H023_8 0.9800 . ?
C11_8 H024_8 0.9800 . ?
C11_8 H025_8 0.9800 . ?
C12_8 H02C_8 0.9800 . ?
C12_8 H02D_8 0.9800 . ?
C12_8 H02E_8 0.9800 . ?
N1_9 C1_9 1.504(3) . ?
N1_9 C5_9 1.506(3) . ?
C2_9 C3_9 1.518(4) . ?
C2_9 C1_9 1.539(4) . ?
C2_9 H02F_9 0.9900 . ?
C2_9 H02G_9 0.9900 . ?
C3_9 C4_9 1.521(4) . ?
C3_9 H03E_9 0.9900 . ?
C3_9 H03F_9 0.9900 . ?
C4_9 C5_9 1.536(4) . ?
C4_9 H021_9 0.9900 . ?
C4_9 H022_9 0.9900 . ?
C5_9 C9_9 1.532(4) . ?
C5_9 C8_9 1.546(4) . ?
C6_9 C1_9 1.540(4) . ?
C6_9 H02X_9 0.9800 . ?
C6_9 H02Y_9 0.9800 . ?
C6_9 H02Z_9 0.9800 . ?
C7_9 C1_9 1.537(4) . ?
C7_9 H01O_9 0.9800 . ?
C7_9 H01P_9 0.9800 . ?
C7_9 H01Q_9 0.9800 . ?
C8_9 H013_9 0.9800 . ?
C8_9 H015_9 0.9800 . ?
C8_9 H016_9 0.9800 . ?
C9_9 H017_9 0.9800 . ?
C9_9 H018_9 0.9800 . ?
C9_9 H020_9 0.9800 . ?
C1_10 C6_10 1.390(4) . ?
C1_10 C2_10 1.407(3) . ?
Cl1_10 C2_10 1.734(3) . ?
C2_10 C3_10 1.381(4) . ?
Cl2_10 C6_10 1.740(3) . ?
C3_10 C4_10 1.374(4) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.387(4) . ?
C4_10 H01N_10 0.9500 . ?
C5_10 C6_10 1.391(4) . ?
C5_10 H5_10 0.9500 . ?

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_1 B1_1 N1_4 128.7(2) . . ?
N1_1 B1_1 C1_2 112.0(2) . . ?
N1_4 B1_1 C1_2 119.3(2) . . ?
N3_1 N2_1 N1_1 118.6(2) . . ?
N2_1 N3_1 C1_5 109.7(2) . . ?
N2_1 N1_1 B1_1 139.0(2) . . ?
N1_2 C1_2 C2_2 108.64(19) . . ?
N1_2 C1_2 B1_1 126.0(2) . . ?
C2_2 C1_2 B1_1 125.3(2) . . ?
C1_2 N1_2 C1_3 128.05(19) . . ?
C1_2 N1_2 C4_2 114.29(19) . . ?
C1_3 N1_2 C4_2 117.52(18) . . ?
C6_2 C2_2 C5_2 108.3(2) . . ?
C6_2 C2_2 C1_2 114.4(2) . . ?
C5_2 C2_2 C1_2 109.7(2) . . ?
C6_2 C2_2 C3_2 111.7(2) . . ?
C5_2 C2_2 C3_2 109.5(2) . . ?
C1_2 C2_2 C3_2 103.25(19) . . ?
C4_2 C3_2 C2_2 106.38(19) . . ?
C4_2 C3_2 H01R_2 110.5 . . ?
C2_2 C3_2 H01R_2 110.5 . . ?
C4_2 C3_2 H01S_2 110.5 . . ?
C2_2 C3_2 H01S_2 110.5 . . ?
H01R_2 C3_2 H01S_2 108.6 . . ?
C7_2 C4_2 C3_2 112.6(2) . . ?
C7_2 C4_2 C8_2 108.7(2) . . ?
C3_2 C4_2 C8_2 113.6(2) . . ?
C7_2 C4_2 N1_2 113.74(19) . . ?
C3_2 C4_2 N1_2 99.75(17) . . ?
C8_2 C4_2 N1_2 108.25(19) . . ?
C2_2 C5_2 H02R_2 109.5 . . ?
C2_2 C5_2 H02S_2 109.5 . . ?
H02R_2 C5_2 H02S_2 109.5 . . ?
C2_2 C5_2 H02T_2 109.5 . . ?
H02R_2 C5_2 H02T_2 109.5 . . ?
H02S_2 C5_2 H02T_2 109.5 . . ?
C2_2 C6_2 H02U_2 109.5 . . ?
C2_2 C6_2 H02V_2 109.5 . . ?
H02U_2 C6_2 H02V_2 109.5 . . ?
C2_2 C6_2 H02W_2 109.5 . . ?
H02U_2 C6_2 H02W_2 109.5 . . ?
H02V_2 C6_2 H02W_2 109.5 . . ?
C4_2 C7_2 H01Z_2 109.5 . . ?
C4_2 C7_2 H011_2 109.5 . . ?
H01Z_2 C7_2 H011_2 109.5 . . ?
C4_2 C7_2 H012_2 109.5 . . ?
H01Z_2 C7_2 H012_2 109.5 . . ?
H011_2 C7_2 H012_2 109.5 . . ?
C4_2 C8_2 H029_2 109.5 . . ?
C4_2 C8_2 H02A_2 109.5 . . ?
H029_2 C8_2 H02A_2 109.5 . . ?
C4_2 C8_2 H02B_2 109.5 . . ?
H029_2 C8_2 H02B_2 109.5 . . ?
H02A_2 C8_2 H02B_2 109.5 . . ?
C6_3 C1_3 C2_3 122.2(2) . . ?
C6_3 C1_3 N1_2 121.4(2) . . ?
C2_3 C1_3 N1_2 116.1(2) . . ?
C3_3 C2_3 C1_3 117.5(2) . . ?
C3_3 C2_3 C7_3 118.6(2) . . ?
C1_3 C2_3 C7_3 123.9(2) . . ?
C4_3 C3_3 C2_3 121.4(2) . . ?
C4_3 C3_3 H3_3 119.3 . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C5_3 C4_3 C3_3 119.7(2) . . ?
C5_3 C4_3 H01E_3 120.2 . . ?
C3_3 C4_3 H01E_3 120.2 . . ?
C4_3 C5_3 C6_3 122.1(2) . . ?
C4_3 C5_3 H5_3 118.9 . . ?
C6_3 C5_3 H5_3 118.9 . . ?
C5_3 C6_3 C1_3 117.1(2) . . ?
C5_3 C6_3 C10_3 118.0(2) . . ?
C1_3 C6_3 C10_3 124.8(2) . . ?
C2_3 C7_3 C9_3 113.3(2) . . ?
C2_3 C7_3 C8_3 109.8(2) . . ?
C9_3 C7_3 C8_3 109.0(2) . . ?
C2_3 C7_3 H7_3 108.2 . . ?
C9_3 C7_3 H7_3 108.2 . . ?
C8_3 C7_3 H7_3 108.2 . . ?
C7_3 C8_3 H00A_3 109.5 . . ?
C7_3 C8_3 H00B_3 109.5 . . ?
H00A_3 C8_3 H00B_3 109.5 . . ?
C7_3 C8_3 H00C_3 109.5 . . ?
H00A_3 C8_3 H00C_3 109.5 . . ?
H00B_3 C8_3 H00C_3 109.5 . . ?
C7_3 C9_3 H01T_3 109.5 . . ?
C7_3 C9_3 H01U_3 109.5 . . ?
H01T_3 C9_3 H01U_3 109.5 . . ?
C7_3 C9_3 H01V_3 109.5 . . ?
H01T_3 C9_3 H01V_3 109.5 . . ?
H01U_3 C9_3 H01V_3 109.5 . . ?
C6_3 C10_3 C12_3 112.4(2) . . ?
C6_3 C10_3 C11_3 109.4(2) . . ?
C12_3 C10_3 C11_3 109.3(2) . . ?
C6_3 C10_3 H10_3 108.6 . . ?
C12_3 C10_3 H10_3 108.6 . . ?
C11_3 C10_3 H10_3 108.6 . . ?
C10_3 C11_3 H01F_3 109.5 . . ?
C10_3 C11_3 H01G_3 109.5 . . ?
H01F_3 C11_3 H01G_3 109.5 . . ?
C10_3 C11_3 H01H_3 109.5 . . ?
H01F_3 C11_3 H01H_3 109.5 . . ?
H01G_3 C11_3 H01H_3 109.5 . . ?
C10_3 C12_3 H03B_3 109.5 . . ?
C10_3 C12_3 H03C_3 109.5 . . ?
H03B_3 C12_3 H03C_3 109.5 . . ?
C10_3 C12_3 H03D_3 109.5 . . ?
H03B_3 C12_3 H03D_3 109.5 . . ?
H03C_3 C12_3 H03D_3 109.5 . . ?
B1_1 N1_4 C1_4 117.3(2) . . ?
B1_1 N1_4 C5_4 114.9(2) . . ?
C1_4 N1_4 C5_4 115.8(2) . . ?
N1_4 C1_4 C6_4 109.6(2) . . ?
N1_4 C1_4 C2_4 112.4(2) . . ?
C6_4 C1_4 C2_4 107.3(2) . . ?
N1_4 C1_4 C7_4 111.7(2) . . ?
C6_4 C1_4 C7_4 106.2(2) . . ?
C2_4 C1_4 C7_4 109.4(2) . . ?
C3_4 C2_4 C1_4 113.4(3) . . ?
C3_4 C2_4 H039_4 108.9 . . ?
C1_4 C2_4 H039_4 108.9 . . ?
C3_4 C2_4 H03A_4 108.9 . . ?
C1_4 C2_4 H03A_4 108.9 . . ?
H039_4 C2_4 H03A_4 107.7 . . ?
C4_4 C3_4 C2_4 109.1(2) . . ?
C4_4 C3_4 H02H_4 109.9 . . ?
C2_4 C3_4 H02H_4 109.9 . . ?
C4_4 C3_4 H02I_4 109.9 . . ?
C2_4 C3_4 H02I_4 109.9 . . ?
H02H_4 C3_4 H02I_4 108.3 . . ?
C3_4 C4_4 C5_4 112.7(3) . . ?
C3_4 C4_4 H01I_4 109.0 . . ?
C5_4 C4_4 H01I_4 109.0 . . ?
C3_4 C4_4 H01J_4 109.0 . . ?
C5_4 C4_4 H01J_4 109.0 . . ?
H01I_4 C4_4 H01J_4 107.8 . . ?
N1_4 C5_4 C9_4 109.8(2) . . ?
N1_4 C5_4 C8_4 112.9(2) . . ?
C9_4 C5_4 C8_4 106.4(2) . . ?
N1_4 C5_4 C4_4 110.6(2) . . ?
C9_4 C5_4 C4_4 107.2(2) . . ?
C8_4 C5_4 C4_4 109.8(2) . . ?
C1_4 C6_4 H01W_4 109.5 . . ?
C1_4 C6_4 H01X_4 109.5 . . ?
H01W_4 C6_4 H01X_4 109.5 . . ?
C1_4 C6_4 H01Y_4 109.5 . . ?
H01W_4 C6_4 H01Y_4 109.5 . . ?
H01X_4 C6_4 H01Y_4 109.5 . . ?
C1_4 C7_4 H030_4 109.5 . . ?
C1_4 C7_4 H031_4 109.5 . . ?
H030_4 C7_4 H031_4 109.5 . . ?
C1_4 C7_4 H032_4 109.5 . . ?
H030_4 C7_4 H032_4 109.5 . . ?
H031_4 C7_4 H032_4 109.5 . . ?
C5_4 C8_4 H033_4 109.5 . . ?
C5_4 C8_4 H034_4 109.5 . . ?
H033_4 C8_4 H034_4 109.5 . . ?
C5_4 C8_4 H035_4 109.5 . . ?
H033_4 C8_4 H035_4 109.5 . . ?
H034_4 C8_4 H035_4 109.5 . . ?
C5_4 C9_4 H02J_4 109.5 . . ?
C5_4 C9_4 H02K_4 109.5 . . ?
H02J_4 C9_4 H02K_4 109.5 . . ?
C5_4 C9_4 H02L_4 109.5 . . ?
H02J_4 C9_4 H02L_4 109.5 . . ?
H02K_4 C9_4 H02L_4 109.5 . . ?
C2_5 C1_5 C6_5 115.9(2) . . ?
C2_5 C1_5 N3_1 122.8(2) . . ?
C6_5 C1_5 N3_1 121.1(3) . . ?
C1_5 C2_5 C3_5 122.8(2) . . ?
C1_5 C2_5 Cl1_5 119.17(19) . . ?
C3_5 C2_5 Cl1_5 118.0(2) . . ?
C4_5 C3_5 C2_5 119.0(3) . . ?
C4_5 C3_5 H3_5 120.5 . . ?
C2_5 C3_5 H3_5 120.5 . . ?
C5_5 C4_5 C3_5 120.1(2) . . ?
C5_5 C4_5 H01D_5 120.0 . . ?
C3_5 C4_5 H01D_5 120.0 . . ?
C4_5 C5_5 C6_5 119.8(3) . . ?
C4_5 C5_5 H5_5 120.1 . . ?
C6_5 C5_5 H5_5 120.1 . . ?
C5_5 C6_5 C1_5 122.3(3) . . ?
C5_5 C6_5 Cl2_5 118.7(2) . . ?
C1_5 C6_5 Cl2_5 119.0(2) . . ?
N1_6 B1_6 N1_9 127.4(2) . . ?
N1_6 B1_6 C1_7 112.4(2) . . ?
N1_9 B1_6 C1_7 120.1(2) . . ?
N1_6 N2_6 N3_6 118.6(2) . . ?
N2_6 N3_6 C1_10 109.26(19) . . ?
N2_6 N1_6 B1_6 138.2(2) . . ?
N1_7 C1_7 C2_7 108.9(2) . . ?
N1_7 C1_7 B1_6 125.4(2) . . ?
C2_7 C1_7 B1_6 125.6(2) . . ?
C1_7 N1_7 C1_8 127.58(19) . . ?
C1_7 N1_7 C4_7 114.9(2) . . ?
C1_8 N1_7 C4_7 117.48(18) . . ?
C5_7 C2_7 C3_7 109.4(2) . . ?
C5_7 C2_7 C1_7 111.9(2) . . ?
C3_7 C2_7 C1_7 103.0(2) . . ?
C5_7 C2_7 C6_7 108.6(3) . . ?
C3_7 C2_7 C6_7 111.9(2) . . ?
C1_7 C2_7 C6_7 111.9(2) . . ?
C4_7 C3_7 C2_7 107.3(2) . . ?
C4_7 C3_7 H02M_7 110.3 . . ?
C2_7 C3_7 H02M_7 110.3 . . ?
C4_7 C3_7 H02N_7 110.3 . . ?
C2_7 C3_7 H02N_7 110.3 . . ?
H02M_7 C3_7 H02N_7 108.5 . . ?
C8_7 C4_7 C3_7 112.0(2) . . ?
C8_7 C4_7 C7_7 108.8(2) . . ?
C3_7 C4_7 C7_7 113.4(2) . . ?
C8_7 C4_7 N1_7 113.0(2) . . ?
C3_7 C4_7 N1_7 99.93(19) . . ?
C7_7 C4_7 N1_7 109.5(2) . . ?
C2_7 C5_7 H03G_7 109.5 . . ?
C2_7 C5_7 H03H_7 109.5 . . ?
H03G_7 C5_7 H03H_7 109.5 . . ?
C2_7 C5_7 H03I_7 109.5 . . ?
H03G_7 C5_7 H03I_7 109.5 . . ?
H03H_7 C5_7 H03I_7 109.5 . . ?
C2_7 C6_7 H036_7 109.5 . . ?
C2_7 C6_7 H037_7 109.5 . . ?
H036_7 C6_7 H037_7 109.5 . . ?
C2_7 C6_7 H038_7 109.5 . . ?
H036_7 C6_7 H038_7 109.5 . . ?
H037_7 C6_7 H038_7 109.5 . . ?
C4_7 C7_7 H02O_7 109.5 . . ?
C4_7 C7_7 H02P_7 109.5 . . ?
H02O_7 C7_7 H02P_7 109.5 . . ?
C4_7 C7_7 H02Q_7 109.5 . . ?
H02O_7 C7_7 H02Q_7 109.5 . . ?
H02P_7 C7_7 H02Q_7 109.5 . . ?
C4_7 C8_7 H026_7 109.5 . . ?
C4_7 C8_7 H027_7 109.5 . . ?
H026_7 C8_7 H027_7 109.5 . . ?
C4_7 C8_7 H028_7 109.5 . . ?
H026_7 C8_7 H028_7 109.5 . . ?
H027_7 C8_7 H028_7 109.5 . . ?
C6_8 C1_8 C2_8 122.2(2) . . ?
C6_8 C1_8 N1_7 120.0(2) . . ?
C2_8 C1_8 N1_7 117.6(2) . . ?
C3_8 C2_8 C1_8 117.6(2) . . ?
C3_8 C2_8 C7_8 118.4(2) . . ?
C1_8 C2_8 C7_8 123.8(2) . . ?
C4_8 C3_8 C2_8 121.5(2) . . ?
C4_8 C3_8 H3_8 119.3 . . ?
C2_8 C3_8 H3_8 119.3 . . ?
C5_8 C4_8 C3_8 119.7(2) . . ?
C5_8 C4_8 H4_8 120.1 . . ?
C3_8 C4_8 H4_8 120.1 . . ?
C4_8 C5_8 C6_8 121.9(2) . . ?
C4_8 C5_8 H5_8 119.1 . . ?
C6_8 C5_8 H5_8 119.1 . . ?
C5_8 C6_8 C1_8 117.0(2) . . ?
C5_8 C6_8 C10_8 117.8(2) . . ?
C1_8 C6_8 C10_8 125.0(2) . . ?
C2_8 C7_8 C9_8 112.9(2) . . ?
C2_8 C7_8 C8_8 109.6(2) . . ?
C9_8 C7_8 C8_8 108.7(2) . . ?
C2_8 C7_8 H7_8 108.5 . . ?
C9_8 C7_8 H7_8 108.5 . . ?
C8_8 C7_8 H7_8 108.5 . . ?
C7_8 C8_8 H01A_8 109.5 . . ?
C7_8 C8_8 H01B_8 109.5 . . ?
H01A_8 C8_8 H01B_8 109.5 . . ?
C7_8 C8_8 H01C_8 109.5 . . ?
H01A_8 C8_8 H01C_8 109.5 . . ?
H01B_8 C8_8 H01C_8 109.5 . . ?
C7_8 C9_8 H01K_8 109.5 . . ?
C7_8 C9_8 H01L_8 109.5 . . ?
H01K_8 C9_8 H01L_8 109.5 . . ?
C7_8 C9_8 H01M_8 109.5 . . ?
H01K_8 C9_8 H01M_8 109.5 . . ?
H01L_8 C9_8 H01M_8 109.5 . . ?
C6_8 C10_8 C11_8 109.6(2) . . ?
C6_8 C10_8 C12_8 112.9(2) . . ?
C11_8 C10_8 C12_8 109.0(2) . . ?
C6_8 C10_8 H10_8 108.4 . . ?
C11_8 C10_8 H10_8 108.4 . . ?
C12_8 C10_8 H10_8 108.4 . . ?
C10_8 C11_8 H023_8 109.5 . . ?
C10_8 C11_8 H024_8 109.5 . . ?
H023_8 C11_8 H024_8 109.5 . . ?
C10_8 C11_8 H025_8 109.5 . . ?
H023_8 C11_8 H025_8 109.5 . . ?
H024_8 C11_8 H025_8 109.5 . . ?
C10_8 C12_8 H02C_8 109.5 . . ?
C10_8 C12_8 H02D_8 109.5 . . ?
H02C_8 C12_8 H02D_8 109.5 . . ?
C10_8 C12_8 H02E_8 109.5 . . ?
H02C_8 C12_8 H02E_8 109.5 . . ?
H02D_8 C12_8 H02E_8 109.5 . . ?
B1_6 N1_9 C1_9 115.4(2) . . ?
B1_6 N1_9 C5_9 116.5(2) . . ?
C1_9 N1_9 C5_9 115.24(19) . . ?
C3_9 C2_9 C1_9 113.2(2) . . ?
C3_9 C2_9 H02F_9 108.9 . . ?
C1_9 C2_9 H02F_9 108.9 . . ?
C3_9 C2_9 H02G_9 108.9 . . ?
C1_9 C2_9 H02G_9 108.9 . . ?
H02F_9 C2_9 H02G_9 107.8 . . ?
C2_9 C3_9 C4_9 108.6(2) . . ?
C2_9 C3_9 H03E_9 110.0 . . ?
C4_9 C3_9 H03E_9 110.0 . . ?
C2_9 C3_9 H03F_9 110.0 . . ?
C4_9 C3_9 H03F_9 110.0 . . ?
H03E_9 C3_9 H03F_9 108.3 . . ?
C3_9 C4_9 C5_9 113.4(2) . . ?
C3_9 C4_9 H021_9 108.9 . . ?
C5_9 C4_9 H021_9 108.9 . . ?
C3_9 C4_9 H022_9 108.9 . . ?
C5_9 C4_9 H022_9 108.9 . . ?
H021_9 C4_9 H022_9 107.7 . . ?
N1_9 C5_9 C9_9 109.3(2) . . ?
N1_9 C5_9 C4_9 112.4(2) . . ?
C9_9 C5_9 C4_9 107.9(2) . . ?
N1_9 C5_9 C8_9 111.7(2) . . ?
C9_9 C5_9 C8_9 106.1(2) . . ?
C4_9 C5_9 C8_9 109.1(2) . . ?
C1_9 C6_9 H02X_9 109.5 . . ?
C1_9 C6_9 H02Y_9 109.5 . . ?
H02X_9 C6_9 H02Y_9 109.5 . . ?
C1_9 C6_9 H02Z_9 109.5 . . ?
H02X_9 C6_9 H02Z_9 109.5 . . ?
H02Y_9 C6_9 H02Z_9 109.5 . . ?
C1_9 C7_9 H01O_9 109.5 . . ?
C1_9 C7_9 H01P_9 109.5 . . ?
H01O_9 C7_9 H01P_9 109.5 . . ?
C1_9 C7_9 H01Q_9 109.5 . . ?
H01O_9 C7_9 H01Q_9 109.5 . . ?
H01P_9 C7_9 H01Q_9 109.5 . . ?
C5_9 C8_9 H013_9 109.5 . . ?
C5_9 C8_9 H015_9 109.5 . . ?
H013_9 C8_9 H015_9 109.5 . . ?
C5_9 C8_9 H016_9 109.5 . . ?
H013_9 C8_9 H016_9 109.5 . . ?
H015_9 C8_9 H016_9 109.5 . . ?
C5_9 C9_9 H017_9 109.5 . . ?
C5_9 C9_9 H018_9 109.5 . . ?
H017_9 C9_9 H018_9 109.5 . . ?
C5_9 C9_9 H020_9 109.5 . . ?
H017_9 C9_9 H020_9 109.5 . . ?
H018_9 C9_9 H020_9 109.5 . . ?
N1_9 C1_9 C7_9 110.3(2) . . ?
N1_9 C1_9 C2_9 111.6(2) . . ?
C7_9 C1_9 C2_9 106.3(2) . . ?
N1_9 C1_9 C6_9 112.0(2) . . ?
C7_9 C1_9 C6_9 106.6(2) . . ?
C2_9 C1_9 C6_9 109.8(2) . . ?
C6_10 C1_10 C2_10 115.5(2) . . ?
C6_10 C1_10 N3_6 124.3(2) . . ?
C2_10 C1_10 N3_6 120.0(2) . . ?
C3_10 C2_10 C1_10 122.4(3) . . ?
C3_10 C2_10 Cl1_10 118.5(2) . . ?
C1_10 C2_10 Cl1_10 119.1(2) . . ?
C4_10 C3_10 C2_10 119.7(3) . . ?
C4_10 C3_10 H3_10 120.1 . . ?
C2_10 C3_10 H3_10 120.1 . . ?
C3_10 C4_10 C5_10 120.4(2) . . ?
C3_10 C4_10 H01N_10 119.8 . . ?
C5_10 C4_10 H01N_10 119.8 . . ?
C4_10 C5_10 C6_10 118.7(3) . . ?
C4_10 C5_10 H5_10 120.7 . . ?
C6_10 C5_10 H5_10 120.7 . . ?
C1_10 C6_10 C5_10 123.1(2) . . ?
C1_10 C6_10 Cl2_10 119.29(18) . . ?
C5_10 C6_10 Cl2_10 117.6(2) . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_Compound6a
_database_code_depnum_ccdc_archive 'CCDC 2362581'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;Uni Wuerzburg
Germany
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_Compound6a          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.26 eA-3  
RESPONSE: residual electron density is caused by nitrogen lone pair, 
which is present due to the alternating double bonds in the triazene structure. 
;

_audit_creation_method           'CIF-fill 1.4m (K.Radacki, 2005-23)'
_audit_creation_date             2023-08-07
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C35 H54 B N5'
_chemical_formula_sum            'C35 H54 B N5'
_chemical_formula_weight         555.64
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   10.8020(2)
_cell_length_b                   12.3555(3)
_cell_length_c                   13.8232(2)
_cell_angle_alpha                76.108(2)
_cell_angle_beta                 79.110(2)
_cell_angle_gamma                68.167(2)
_cell_volume                     1652.28(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26799
_cell_measurement_theta_min      3.2850
_cell_measurement_theta_max      74.5790

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -1 0.1065
1 0 -2 0.0838
-1 0 2 0.0530
2 1 2 0.0692
-2 0 -1 0.0505
-2 1 -1 0.0371
0 0 -1 0.0779
0 0 1 0.0687
-1 -2 1 0.0853
1 2 0 0.1053
1 2 2 0.0657
2 1 0 0.0775
1 0 1 0.0591
2 -1 2 0.0550
2 -1 0 0.0612
-1 1 0 0.0415
1 1 -2 0.0873

_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.952
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -97.00 -22.00   0.50    0.05    --  -69.54 126.00-120.00  150
  2  ω   -103.00 -68.00   0.50    0.05    --  -54.00 -50.00   0.64   70
  3  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -50.00  17.24   70
  4  ω   -111.00 -76.00   0.50    0.05    --  -62.00 -49.00  73.28   70
  5  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 150.00  100
  6  ω   -116.00 -79.00   0.50    0.05    --  -66.00 -45.00 137.10   74
  7  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 -30.00  100
  8  ω   -130.00 -92.00   0.50    0.05    --  -79.50 -42.00  40.75   76
  9  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00-180.00  100
 10  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  60.00  122
 11  ω     44.00 121.00   0.50    0.05    --   71.26  14.00  23.00  154
 12  ω   -126.00 -92.00   0.50    0.05    --  -79.50 -57.00  94.33   68
 13  ω   -122.00 -87.00   0.50    0.05    --  -74.00 -51.00 169.20   70
 14  ω     49.00 134.00   0.50    0.05    --   84.34  14.00  23.00  170
 15  ω    -74.00 -39.00   0.50    0.05    --  -26.00 -52.00 125.54   70
 16  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00 104.08   70
 17  ω   -124.00 -94.00   0.50    0.05    --  -79.50 -64.00 140.30   60
 18  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00-161.62   68
 19  ω     44.00 109.00   0.50    0.05    --   58.45  14.00  23.00  130
 20  ω     34.00  60.00   0.50    0.05    --   22.00  58.00  20.94   52
 21  ω     31.00  60.00   0.50    0.05    --   18.00  55.00-136.82   58
 22  ω     30.00  56.00   0.50    0.05    --   18.00  60.00 -62.82   52
 23  ω     31.00  93.00   0.50    0.05    --   76.32-112.00 150.00  124
 24  ω    -92.00 -35.00   0.50    0.05    --  -79.50 102.00 -64.48  114
 25  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -60.00 -15.89   68
 26  ω    -39.00  -3.00   0.50    0.05    --  -22.00 109.00  51.66   72
 27  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -60.00 -50.35   68
 28  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -59.00 -77.75   68
 29  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -59.00-107.20   68
 30  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -60.00   1.29   68
 31  ω    -86.00 -51.00   0.50    0.05    --  -38.00 -52.00-160.45   70
 32  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -58.00  75.64   70
 33  ω    -95.00 -60.00   0.50    0.05    --  -46.00 -49.00 -39.64   70
 34  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -55.00-130.79   70
 35  ω     44.00 126.00   0.50    0.05    --   76.32  14.00  23.00  164
 36  ω     48.00 121.00   0.50    0.05    --   84.34  15.00 -60.00  146
 37  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -49.00 111.32   70
 38  ω   -126.00 -40.00   0.50    0.05    --  -76.37 -14.00-147.00  172
 39  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 120.00  100
 40  ω   -123.00 -87.00   0.50    0.05    --  -74.00 -46.00 108.13   72
 41  ω   -130.00 -92.00   0.50    0.05    --  -79.50 -42.00-164.42   76
 42  ω   -127.00 -92.00   0.50    0.05    --  -79.50 -53.00 -41.89   70
 43  ω   -122.00 -87.00   0.50    0.05    --  -74.00 -54.00 -98.76   70
 44  ω    -97.00 -22.00   0.50    0.05    --  -69.54 126.00-180.00  150
 45  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00-150.00  122
 46  ω   -130.00 -92.00   0.50    0.05    --  -79.50 -42.00-151.94   76
 47  ω   -122.00 -87.00   0.50    0.05    --  -74.00 -54.00  34.89   70
 48  ω   -126.00 -86.00   0.50    0.05    --  -79.50-135.00  41.60   80
 49  ω   -115.00 -80.00   0.50    0.05    --  -66.00 -47.00-177.86   70
 50  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 150.00  122
 51  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00-120.00  100
 52  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 -90.00  100
 53  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00-150.00  100
 54  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00  90.00  100
 55  ω   -110.00 -37.00   0.50    0.05    --  -60.16 -14.00-147.00  146
 56  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00-177.66   70
 57  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00   0.00  122
 58  ω   -119.00 -37.00   0.50    0.05    --  -69.54 -14.00-147.00  164
 59  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00  30.00  100
 60  ω    -97.00 -22.00   0.50    0.05    --  -69.54 126.00 -60.00  150
 61  ω     52.00  87.00   0.50    0.05    --   38.00  51.00 -33.79   70
 62  ω     39.00  93.00   0.50    0.05    --   84.34-112.00  30.00  108
 63  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00  60.00  100
 64  ω     30.00  60.00   0.50    0.05    --   18.00  59.00 100.12   60
 65  ω     34.00  60.00   0.50    0.05    --   22.00  59.00  55.58   52
 66  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  30.00  122
 67  ω   -120.00 -83.00   0.50    0.05    --  -70.00 -45.00  42.45   74
 68  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  90.00  122
 69  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 113.48   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1508518000
_diffrn_orient_matrix_UB_12      0.0643458000
_diffrn_orient_matrix_UB_13      -0.0097329000
_diffrn_orient_matrix_UB_21      -0.0202195000
_diffrn_orient_matrix_UB_22      -0.1206214000
_diffrn_orient_matrix_UB_23      0.0182161000
_diffrn_orient_matrix_UB_31      -0.0270479000
_diffrn_orient_matrix_UB_32      -0.0010461000
_diffrn_orient_matrix_UB_33      0.1136529000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            43345
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.314
_diffrn_reflns_theta_max         74.728
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6539
_reflns_number_gt                5583
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0836P)²+0.9088P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6539
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.050
_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_
_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
N001 N 0.10369(13) 0.74751(12) 0.73219(11) 0.0256(3) Uani 1 1 d . . . . .
B1 B 0.29223(19) 0.80555(17) 0.77586(15) 0.0267(4) Uani 1 1 d . . . . .
N002 N 0.38344(14) 0.70679(13) 0.74308(11) 0.0286(3) Uani 1 1 d . . . . .
N003 N 0.32192(14) 0.90272(13) 0.80253(11) 0.0279(3) Uani 1 1 d . . . . .
N004 N 0.50593(15) 0.63944(14) 0.74494(13) 0.0363(4) Uani 1 1 d . . . . .
C005 C 0.19409(16) 0.64990(15) 0.68224(13) 0.0264(4) Uani 1 1 d . . . . .
C007 C 0.23678(17) 0.53466(15) 0.74058(14) 0.0289(4) Uani 1 1 d . . . . .
C008 C 0.22933(17) 0.67163(15) 0.57817(13) 0.0282(4) Uani 1 1 d . . . . .
C009 C -0.04824(17) 0.77416(16) 0.73845(14) 0.0296(4) Uani 1 1 d . . . . .
C00A C 0.13852(16) 0.81083(14) 0.77911(13) 0.0259(4) Uani 1 1 d . . . . .
C00B C 0.20291(18) 0.79477(16) 0.51357(14) 0.0312(4) Uani 1 1 d . . . . .
H00B H 0.147400 0.854736 0.556119 0.037 Uiso 1 1 calc R U . . .
C00C C 0.30194(18) 0.57425(17) 0.53219(15) 0.0334(4) Uani 1 1 d . . . . .
H00C H 0.325653 0.586763 0.461673 0.040 Uiso 1 1 calc R U . . .
C00D C 0.39747(17) 0.87352(16) 0.89115(14) 0.0306(4) Uani 1 1 d . . . . .
C00E C 0.34893(18) 0.99357(16) 0.71671(14) 0.0319(4) Uani 1 1 d . . . . .
C00F C 0.01306(17) 0.87972(16) 0.84152(14) 0.0296(4) Uani 1 1 d . . . . .
C00G C 0.21532(18) 0.50635(16) 0.85470(14) 0.0328(4) Uani 1 1 d . . . . .
H00G H 0.155137 0.580884 0.878644 0.039 Uiso 1 1 calc R U . . .
C00H C 0.30973(18) 0.44139(16) 0.68980(15) 0.0335(4) Uani 1 1 d . . . . .
H00H H 0.339374 0.362757 0.727082 0.040 Uiso 1 1 calc R U . . .
C00I C -0.08645(18) 0.66727(16) 0.79615(15) 0.0325(4) Uani 1 1 d . . . . .
H00A H -0.183223 0.686070 0.797738 0.049 Uiso 1 1 calc R U . . .
H00D H -0.062924 0.647872 0.864849 0.049 Uiso 1 1 calc R U . . .
H00E H -0.037746 0.599169 0.762941 0.049 Uiso 1 1 calc R U . . .
C00J C -0.10277(17) 0.88071(16) 0.79140(15) 0.0317(4) Uani 1 1 d . . . . .
H00F H -0.178810 0.874262 0.842341 0.038 Uiso 1 1 calc R U . . .
H00I H -0.134503 0.955367 0.742373 0.038 Uiso 1 1 calc R U . . .
C00K C -0.00128(18) 1.00540(16) 0.84873(15) 0.0347(4) Uani 1 1 d . . . . .
H00J H -0.010121 1.055982 0.782102 0.052 Uiso 1 1 calc R U . . .
H00K H 0.078326 1.003412 0.874331 0.052 Uiso 1 1 calc R U . . .
H00L H -0.081240 1.037405 0.894375 0.052 Uiso 1 1 calc R U . . .
C00L C 0.34011(19) 0.46007(17) 0.58686(15) 0.0356(4) Uani 1 1 d . . . . .
H00M H 0.387033 0.394678 0.553880 0.043 Uiso 1 1 calc R U . . .
C00M C 0.01344(19) 0.80514(17) 0.94877(14) 0.0344(4) Uani 1 1 d . . . . .
H00N H 0.017045 0.725485 0.946029 0.052 Uiso 1 1 calc R U . . .
H00O H -0.068485 0.843476 0.990058 0.052 Uiso 1 1 calc R U . . .
H00P H 0.091982 0.799196 0.978190 0.052 Uiso 1 1 calc R U . . .
C00N C 0.54985(17) 0.80483(16) 0.87500(15) 0.0331(4) Uani 1 1 d . . . . .
H00Q H 0.564548 0.730569 0.853492 0.050 Uiso 1 1 calc R U . . .
H00R H 0.588822 0.787022 0.937951 0.050 Uiso 1 1 calc R U . . .
H00S H 0.592715 0.853393 0.823335 0.050 Uiso 1 1 calc R U . . .
C00O C 0.24311(19) 1.03019(17) 0.64392(15) 0.0356(4) Uani 1 1 d . . . . .
H00T H 0.256885 1.093200 0.589258 0.053 Uiso 1 1 calc R U . . .
H00U H 0.153300 1.059288 0.679773 0.053 Uiso 1 1 calc R U . . .
H00V H 0.251559 0.961481 0.616260 0.053 Uiso 1 1 calc R U . . .
C00P C 0.3366(2) 0.81630(18) 0.47430(15) 0.0364(4) Uani 1 1 d . . . . .
H00W H 0.388036 0.764101 0.426515 0.055 Uiso 1 1 calc R U . . .
H00X H 0.388329 0.799239 0.530594 0.055 Uiso 1 1 calc R U . . .
H00Y H 0.318456 0.899252 0.440801 0.055 Uiso 1 1 calc R U . . .
C00Q C -0.09232(18) 0.80639(17) 0.63401(14) 0.0343(4) Uani 1 1 d . . . . .
H00Z H -0.067220 0.874277 0.595535 0.051 Uiso 1 1 calc R U . . .
H010 H -0.189870 0.827183 0.639250 0.051 Uiso 1 1 calc R U . . .
H011 H -0.048271 0.738477 0.599940 0.051 Uiso 1 1 calc R U . . .
C00R C 0.37475(19) 0.98946(18) 0.92497(16) 0.0390(5) Uani 1 1 d . . . . .
H012 H 0.278661 1.024481 0.949063 0.047 Uiso 1 1 calc R U . . .
H013 H 0.427164 0.971596 0.981881 0.047 Uiso 1 1 calc R U . . .
C00S C 0.3396(2) 0.79654(19) 0.97705(15) 0.0384(4) Uani 1 1 d . . . . .
H014 H 0.348014 0.723552 0.956076 0.058 Uiso 1 1 calc R U . . .
H015 H 0.244717 0.840176 0.995037 0.058 Uiso 1 1 calc R U . . .
H016 H 0.388953 0.776423 1.035249 0.058 Uiso 1 1 calc R U . . .
C00T C 0.1480(2) 0.41179(17) 0.89433(16) 0.0388(4) Uani 1 1 d . . . . .
H017 H 0.063721 0.437055 0.864883 0.058 Uiso 1 1 calc R U . . .
H018 H 0.129494 0.401938 0.967498 0.058 Uiso 1 1 calc R U . . .
H019 H 0.208065 0.336153 0.875849 0.058 Uiso 1 1 calc R U . . .
C00U C 0.3347(2) 1.10512(17) 0.75457(17) 0.0412(5) Uani 1 1 d . . . . .
H01A H 0.364797 1.159967 0.698597 0.049 Uiso 1 1 calc R U . . .
H01B H 0.238777 1.145764 0.775541 0.049 Uiso 1 1 calc R U . . .
C00V C 0.48725(19) 0.95038(18) 0.65468(15) 0.0376(4) Uani 1 1 d . . . . .
H01C H 0.486323 1.003158 0.589173 0.056 Uiso 1 1 calc R U . . .
H01D H 0.505997 0.869444 0.645201 0.056 Uiso 1 1 calc R U . . .
H01E H 0.557035 0.951174 0.690393 0.056 Uiso 1 1 calc R U . . .
C00W C 0.1272(2) 0.81315(19) 0.42379(15) 0.0394(4) Uani 1 1 d . . . . .
H01F H 0.100169 0.896846 0.391005 0.059 Uiso 1 1 calc R U . . .
H01G H 0.047337 0.790394 0.447389 0.059 Uiso 1 1 calc R U . . .
H01H H 0.186028 0.763907 0.375819 0.059 Uiso 1 1 calc R U . . .
C00X C 0.7129(2) 0.54089(18) 0.68670(18) 0.0424(5) Uani 1 1 d . . . . .
C00Y C 0.3477(2) 0.46429(19) 0.90072(16) 0.0417(5) Uani 1 1 d . . . . .
H01I H 0.406621 0.388802 0.881385 0.063 Uiso 1 1 calc R U . . .
H01J H 0.329426 0.453376 0.973942 0.063 Uiso 1 1 calc R U . . .
H01K H 0.391641 0.523827 0.876239 0.063 Uiso 1 1 calc R U . . .
C00Z C 0.4149(2) 1.07942(18) 0.84224(18) 0.0444(5) Uani 1 1 d . . . . .
H01L H 0.512211 1.047638 0.820288 0.053 Uiso 1 1 calc R U . . .
H01M H 0.396126 1.153419 0.866996 0.053 Uiso 1 1 calc R U . . .
N1 N 0.58629(17) 0.63257(16) 0.66576(13) 0.0414(4) Uani 1 1 d . . . . .
C010 C 0.8213(2) 0.5491(2) 0.61865(18) 0.0452(5) Uani 1 1 d . . . . .
H01N H 0.808813 0.612644 0.562687 0.054 Uiso 1 1 calc R U . . .
C011 C 0.9471(2) 0.4667(2) 0.63037(18) 0.0507(6) Uani 1 1 d . . . . .
H01O H 1.020897 0.475154 0.583312 0.061 Uiso 1 1 calc R U . . .
C013 C 0.7319(2) 0.4463(2) 0.76617(18) 0.0506(6) Uani 1 1 d . . . . .
H01P H 0.657798 0.438627 0.813190 0.061 Uiso 1 1 calc R U . . .
C014 C 0.9677(2) 0.3725(2) 0.7092(2) 0.0559(7) Uani 1 1 d . . . . .
H01Q H 1.054759 0.315260 0.716702 0.067 Uiso 1 1 calc R U . . .
C015 C 0.8590(3) 0.3623(2) 0.7777(2) 0.0565(6) Uani 1 1 d . . . . .
H01R H 0.871450 0.297604 0.832682 0.068 Uiso 1 1 calc R U . . .


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
N001 C00A 1.315(2) . ?
N001 C005 1.468(2) . ?
N001 C009 1.539(2) . ?
B1 N002 1.367(2) . ?
B1 N003 1.491(2) . ?
B1 C00A 1.630(2) . ?
N002 N004 1.276(2) . ?
N003 C00E 1.492(2) . ?
N003 C00D 1.498(2) . ?
N004 N1 1.261(2) . ?
C005 C008 1.404(3) . ?
C005 C007 1.411(2) . ?
C007 C00H 1.395(3) . ?
C007 C00G 1.524(3) . ?
C008 C00C 1.394(3) . ?
C008 C00B 1.521(2) . ?
C009 C00Q 1.521(3) . ?
C009 C00I 1.525(2) . ?
C009 C00J 1.529(2) . ?
C00A C00F 1.536(2) . ?
C00B C00W 1.539(3) . ?
C00B C00P 1.540(3) . ?
C00B H00B 1.0000 . ?
C00C C00L 1.380(3) . ?
C00C H00C 0.9500 . ?
C00D C00S 1.525(3) . ?
C00D C00R 1.532(3) . ?
C00D C00N 1.547(2) . ?
C00E C00O 1.535(3) . ?
C00E C00U 1.535(3) . ?
C00E C00V 1.548(3) . ?
C00F C00K 1.528(2) . ?
C00F C00J 1.536(2) . ?
C00F C00M 1.546(3) . ?
C00G C00Y 1.534(3) . ?
C00G C00T 1.538(3) . ?
C00G H00G 1.0000 . ?
C00H C00L 1.381(3) . ?
C00H H00H 0.9500 . ?
C00I H00A 0.9800 . ?
C00I H00D 0.9800 . ?
C00I H00E 0.9800 . ?
C00J H00F 0.9900 . ?
C00J H00I 0.9900 . ?
C00K H00J 0.9800 . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00L H00M 0.9500 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00O H00U 0.9800 . ?
C00O H00V 0.9800 . ?
C00P H00W 0.9800 . ?
C00P H00X 0.9800 . ?
C00P H00Y 0.9800 . ?
C00Q H00Z 0.9800 . ?
C00Q H010 0.9800 . ?
C00Q H011 0.9800 . ?
C00R C00Z 1.514(3) . ?
C00R H012 0.9900 . ?
C00R H013 0.9900 . ?
C00S H014 0.9800 . ?
C00S H015 0.9800 . ?
C00S H016 0.9800 . ?
C00T H017 0.9800 . ?
C00T H018 0.9800 . ?
C00T H019 0.9800 . ?
C00U C00Z 1.526(3) . ?
C00U H01A 0.9900 . ?
C00U H01B 0.9900 . ?
C00V H01C 0.9800 . ?
C00V H01D 0.9800 . ?
C00V H01E 0.9800 . ?
C00W H01F 0.9800 . ?
C00W H01G 0.9800 . ?
C00W H01H 0.9800 . ?
C00X C010 1.375(3) . ?
C00X C013 1.380(3) . ?
C00X N1 1.442(3) . ?
C00Y H01I 0.9800 . ?
C00Y H01J 0.9800 . ?
C00Y H01K 0.9800 . ?
C00Z H01L 0.9900 . ?
C00Z H01M 0.9900 . ?
C010 C011 1.373(3) . ?
C010 H01N 0.9500 . ?
C011 C014 1.372(4) . ?
C011 H01O 0.9500 . ?
C013 C015 1.389(3) . ?
C013 H01P 0.9500 . ?
C014 C015 1.387(4) . ?
C014 H01Q 0.9500 . ?
C015 H01R 0.9500 . ?

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
C00A N001 C005 126.78(14) . . ?
C00A N001 C009 115.23(14) . . ?
C005 N001 C009 117.81(13) . . ?
N002 B1 N003 126.75(16) . . ?
N002 B1 C00A 111.83(15) . . ?
N003 B1 C00A 121.38(15) . . ?
N004 N002 B1 142.14(16) . . ?
B1 N003 C00E 115.96(14) . . ?
B1 N003 C00D 118.15(14) . . ?
C00E N003 C00D 116.61(14) . . ?
N1 N004 N002 121.04(18) . . ?
C008 C005 C007 121.87(16) . . ?
C008 C005 N001 119.84(15) . . ?
C007 C005 N001 118.18(15) . . ?
C00H C007 C005 117.18(17) . . ?
C00H C007 C00G 118.13(16) . . ?
C005 C007 C00G 124.60(16) . . ?
C00C C008 C005 117.83(16) . . ?
C00C C008 C00B 117.75(16) . . ?
C005 C008 C00B 124.24(16) . . ?
C00Q C009 C00I 108.43(15) . . ?
C00Q C009 C00J 111.81(15) . . ?
C00I C009 C00J 114.05(15) . . ?
C00Q C009 N001 110.52(14) . . ?
C00I C009 N001 111.20(14) . . ?
C00J C009 N001 100.69(13) . . ?
N001 C00A C00F 108.19(14) . . ?
N001 C00A B1 124.06(15) . . ?
C00F C00A B1 127.59(15) . . ?
C008 C00B C00W 112.68(15) . . ?
C008 C00B C00P 109.88(15) . . ?
C00W C00B C00P 108.93(15) . . ?
C008 C00B H00B 108.4 . . ?
C00W C00B H00B 108.4 . . ?
C00P C00B H00B 108.4 . . ?
C00L C00C C008 121.45(18) . . ?
C00L C00C H00C 119.3 . . ?
C008 C00C H00C 119.3 . . ?
N003 C00D C00S 108.88(14) . . ?
N003 C00D C00R 108.27(14) . . ?
C00S C00D C00R 107.66(16) . . ?
N003 C00D C00N 115.95(15) . . ?
C00S C00D C00N 106.42(15) . . ?
C00R C00D C00N 109.37(15) . . ?
N003 C00E C00O 108.87(14) . . ?
N003 C00E C00U 109.88(16) . . ?
C00O C00E C00U 107.27(15) . . ?
N003 C00E C00V 114.53(14) . . ?
C00O C00E C00V 106.42(16) . . ?
C00U C00E C00V 109.56(16) . . ?
C00K C00F C00J 111.00(15) . . ?
C00K C00F C00A 117.32(15) . . ?
C00J C00F C00A 103.25(14) . . ?
C00K C00F C00M 108.28(15) . . ?
C00J C00F C00M 109.90(15) . . ?
C00A C00F C00M 106.85(14) . . ?
C007 C00G C00Y 111.61(15) . . ?
C007 C00G C00T 112.77(16) . . ?
C00Y C00G C00T 108.55(15) . . ?
C007 C00G H00G 107.9 . . ?
C00Y C00G H00G 107.9 . . ?
C00T C00G H00G 107.9 . . ?
C00L C00H C007 121.89(17) . . ?
C00L C00H H00H 119.1 . . ?
C007 C00H H00H 119.1 . . ?
C009 C00I H00A 109.5 . . ?
C009 C00I H00D 109.5 . . ?
H00A C00I H00D 109.5 . . ?
C009 C00I H00E 109.5 . . ?
H00A C00I H00E 109.5 . . ?
H00D C00I H00E 109.5 . . ?
C009 C00J C00F 106.88(14) . . ?
C009 C00J H00F 110.3 . . ?
C00F C00J H00F 110.3 . . ?
C009 C00J H00I 110.3 . . ?
C00F C00J H00I 110.3 . . ?
H00F C00J H00I 108.6 . . ?
C00F C00K H00J 109.5 . . ?
C00F C00K H00K 109.5 . . ?
H00J C00K H00K 109.5 . . ?
C00F C00K H00L 109.5 . . ?
H00J C00K H00L 109.5 . . ?
H00K C00K H00L 109.5 . . ?
C00C C00L C00H 119.64(18) . . ?
C00C C00L H00M 120.2 . . ?
C00H C00L H00M 120.2 . . ?
C00F C00M H00N 109.5 . . ?
C00F C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00F C00M H00P 109.5 . . ?
H00N C00M H00P 109.5 . . ?
H00O C00M H00P 109.5 . . ?
C00D C00N H00Q 109.5 . . ?
C00D C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
C00D C00N H00S 109.5 . . ?
H00Q C00N H00S 109.5 . . ?
H00R C00N H00S 109.5 . . ?
C00E C00O H00T 109.5 . . ?
C00E C00O H00U 109.5 . . ?
H00T C00O H00U 109.5 . . ?
C00E C00O H00V 109.5 . . ?
H00T C00O H00V 109.5 . . ?
H00U C00O H00V 109.5 . . ?
C00B C00P H00W 109.5 . . ?
C00B C00P H00X 109.5 . . ?
H00W C00P H00X 109.5 . . ?
C00B C00P H00Y 109.5 . . ?
H00W C00P H00Y 109.5 . . ?
H00X C00P H00Y 109.5 . . ?
C009 C00Q H00Z 109.5 . . ?
C009 C00Q H010 109.5 . . ?
H00Z C00Q H010 109.5 . . ?
C009 C00Q H011 109.5 . . ?
H00Z C00Q H011 109.5 . . ?
H010 C00Q H011 109.5 . . ?
C00Z C00R C00D 112.92(17) . . ?
C00Z C00R H012 109.0 . . ?
C00D C00R H012 109.0 . . ?
C00Z C00R H013 109.0 . . ?
C00D C00R H013 109.0 . . ?
H012 C00R H013 107.8 . . ?
C00D C00S H014 109.5 . . ?
C00D C00S H015 109.5 . . ?
H014 C00S H015 109.5 . . ?
C00D C00S H016 109.5 . . ?
H014 C00S H016 109.5 . . ?
H015 C00S H016 109.5 . . ?
C00G C00T H017 109.5 . . ?
C00G C00T H018 109.5 . . ?
H017 C00T H018 109.5 . . ?
C00G C00T H019 109.5 . . ?
H017 C00T H019 109.5 . . ?
H018 C00T H019 109.5 . . ?
C00Z C00U C00E 113.61(16) . . ?
C00Z C00U H01A 108.8 . . ?
C00E C00U H01A 108.8 . . ?
C00Z C00U H01B 108.8 . . ?
C00E C00U H01B 108.8 . . ?
H01A C00U H01B 107.7 . . ?
C00E C00V H01C 109.5 . . ?
C00E C00V H01D 109.5 . . ?
H01C C00V H01D 109.5 . . ?
C00E C00V H01E 109.5 . . ?
H01C C00V H01E 109.5 . . ?
H01D C00V H01E 109.5 . . ?
C00B C00W H01F 109.5 . . ?
C00B C00W H01G 109.5 . . ?
H01F C00W H01G 109.5 . . ?
C00B C00W H01H 109.5 . . ?
H01F C00W H01H 109.5 . . ?
H01G C00W H01H 109.5 . . ?
C010 C00X C013 118.85(19) . . ?
C010 C00X N1 115.6(2) . . ?
C013 C00X N1 125.5(2) . . ?
C00G C00Y H01I 109.5 . . ?
C00G C00Y H01J 109.5 . . ?
H01I C00Y H01J 109.5 . . ?
C00G C00Y H01K 109.5 . . ?
H01I C00Y H01K 109.5 . . ?
H01J C00Y H01K 109.5 . . ?
C00R C00Z C00U 108.51(17) . . ?
C00R C00Z H01L 110.0 . . ?
C00U C00Z H01L 110.0 . . ?
C00R C00Z H01M 110.0 . . ?
C00U C00Z H01M 110.0 . . ?
H01L C00Z H01M 108.4 . . ?
N004 N1 C00X 109.75(18) . . ?
C011 C010 C00X 121.0(2) . . ?
C011 C010 H01N 119.5 . . ?
C00X C010 H01N 119.5 . . ?
C014 C011 C010 120.8(2) . . ?
C014 C011 H01O 119.6 . . ?
C010 C011 H01O 119.6 . . ?
C00X C013 C015 120.2(2) . . ?
C00X C013 H01P 119.9 . . ?
C015 C013 H01P 119.9 . . ?
C011 C014 C015 118.8(2) . . ?
C011 C014 H01Q 120.6 . . ?
C015 C014 H01Q 120.6 . . ?
C014 C015 C013 120.3(2) . . ?
C014 C015 H01R 119.8 . . ?
C013 C015 H01R 119.8 . . ?

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
N003 B1 N002 N004 24.3(4) . . . . ?
C00A B1 N002 N004 -158.1(2) . . . . ?
N002 B1 N003 C00E 80.3(2) . . . . ?
C00A B1 N003 C00E -97.02(19) . . . . ?
N002 B1 N003 C00D -65.4(2) . . . . ?
C00A B1 N003 C00D 117.33(17) . . . . ?
B1 N002 N004 N1 -114.8(3) . . . . ?
C00A N001 C005 C008 -97.4(2) . . . . ?
C009 N001 C005 C008 87.67(19) . . . . ?
C00A N001 C005 C007 86.3(2) . . . . ?
C009 N001 C005 C007 -88.66(19) . . . . ?
C008 C005 C007 C00H -3.5(3) . . . . ?
N001 C005 C007 C00H 172.76(15) . . . . ?
C008 C005 C007 C00G 173.02(16) . . . . ?
N001 C005 C007 C00G -10.7(2) . . . . ?
C007 C005 C008 C00C 3.8(3) . . . . ?
N001 C005 C008 C00C -172.38(15) . . . . ?
C007 C005 C008 C00B -171.26(16) . . . . ?
N001 C005 C008 C00B 12.6(2) . . . . ?
C00A N001 C009 C00Q 124.44(16) . . . . ?
C005 N001 C009 C00Q -60.06(19) . . . . ?
C00A N001 C009 C00I -115.07(17) . . . . ?
C005 N001 C009 C00I 60.42(19) . . . . ?
C00A N001 C009 C00J 6.13(19) . . . . ?
C005 N001 C009 C00J -178.38(14) . . . . ?
C005 N001 C00A C00F -165.78(15) . . . . ?
C009 N001 C00A C00F 9.24(19) . . . . ?
C005 N001 C00A B1 9.8(3) . . . . ?
C009 N001 C00A B1 -175.14(14) . . . . ?
N002 B1 C00A N001 -16.8(2) . . . . ?
N003 B1 C00A N001 160.86(16) . . . . ?
N002 B1 C00A C00F 157.92(16) . . . . ?
N003 B1 C00A C00F -24.4(3) . . . . ?
C00C C008 C00B C00W 58.0(2) . . . . ?
C005 C008 C00B C00W -126.98(19) . . . . ?
C00C C008 C00B C00P -63.7(2) . . . . ?
C005 C008 C00B C00P 111.36(19) . . . . ?
C005 C008 C00C C00L -1.0(3) . . . . ?
C00B C008 C00C C00L 174.41(17) . . . . ?
B1 N003 C00D C00S -44.3(2) . . . . ?
C00E N003 C00D C00S 170.27(15) . . . . ?
B1 N003 C00D C00R -161.08(15) . . . . ?
C00E N003 C00D C00R 53.50(19) . . . . ?
B1 N003 C00D C00N 75.6(2) . . . . ?
C00E N003 C00D C00N -69.8(2) . . . . ?
B1 N003 C00E C00O 45.5(2) . . . . ?
C00D N003 C00E C00O -168.34(15) . . . . ?
B1 N003 C00E C00U 162.69(15) . . . . ?
C00D N003 C00E C00U -51.12(19) . . . . ?
B1 N003 C00E C00V -73.51(19) . . . . ?
C00D N003 C00E C00V 72.7(2) . . . . ?
N001 C00A C00F C00K -142.99(16) . . . . ?
B1 C00A C00F C00K 41.6(2) . . . . ?
N001 C00A C00F C00J -20.58(18) . . . . ?
B1 C00A C00F C00J 164.01(16) . . . . ?
N001 C00A C00F C00M 95.31(16) . . . . ?
B1 C00A C00F C00M -80.1(2) . . . . ?
C00H C007 C00G C00Y 66.4(2) . . . . ?
C005 C007 C00G C00Y -110.1(2) . . . . ?
C00H C007 C00G C00T -56.1(2) . . . . ?
C005 C007 C00G C00T 127.41(18) . . . . ?
C005 C007 C00H C00L 0.3(3) . . . . ?
C00G C007 C00H C00L -176.40(17) . . . . ?
C00Q C009 C00J C00F -136.10(15) . . . . ?
C00I C009 C00J C00F 100.44(17) . . . . ?
N001 C009 C00J C00F -18.72(17) . . . . ?
C00K C00F C00J C009 150.73(15) . . . . ?
C00A C00F C00J C009 24.18(18) . . . . ?
C00M C00F C00J C009 -89.51(17) . . . . ?
C008 C00C C00L C00H -2.0(3) . . . . ?
C007 C00H C00L C00C 2.4(3) . . . . ?
N003 C00D C00R C00Z -56.5(2) . . . . ?
C00S C00D C00R C00Z -174.04(15) . . . . ?
C00N C00D C00R C00Z 70.7(2) . . . . ?
N003 C00E C00U C00Z 51.0(2) . . . . ?
C00O C00E C00U C00Z 169.20(18) . . . . ?
C00V C00E C00U C00Z -75.7(2) . . . . ?
C00D C00R C00Z C00U 58.1(2) . . . . ?
C00E C00U C00Z C00R -55.0(2) . . . . ?
N002 N004 N1 C00X -173.39(16) . . . . ?
C010 C00X N1 N004 -159.22(18) . . . . ?
C013 C00X N1 N004 22.8(3) . . . . ?
C013 C00X C010 C011 -1.7(3) . . . . ?
N1 C00X C010 C011 -179.81(19) . . . . ?
C00X C010 C011 C014 1.5(3) . . . . ?
C010 C00X C013 C015 1.1(3) . . . . ?
N1 C00X C013 C015 179.0(2) . . . . ?
C010 C011 C014 C015 -0.6(3) . . . . ?
C011 C014 C015 C013 0.0(4) . . . . ?
C00X C013 C015 C014 -0.3(4) . . . . ?



####################################################################### 
# 
# 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_Compound6b
_database_code_depnum_ccdc_archive 'CCDC 2362582'
loop_
_audit_author_name
_audit_author_address
'Cornelius Mihm'
;Uni Wuerzburg
Germany
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4d (K.Radacki, 2005-23)'
_audit_creation_date             2023-05-08
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C36 H56 B N5 O'
_chemical_formula_sum            'C36 H56 B N5 O'
_chemical_formula_weight         585.66
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   9.6634(2)
_cell_length_b                   19.2539(2)
_cell_length_c                   18.6478(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.619(2)
_cell_angle_gamma                90
_cell_volume                     3372.02(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13898
_cell_measurement_theta_min      3.3330
_cell_measurement_theta_max      73.9120

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0650
0 -1 1 0.0810
1 1 1 0.0587
-1 -1 -1 0.0800
0 1 0 0.0441
-1 1 -1 0.0790
0 -1 0 0.0603
-1 1 0 0.0616
1 1 0 0.0336
-1 -1 0 0.0632
1 -1 -1 0.0248
-1 1 1 0.0359
-1 0 0 0.0683
1 0 0 0.0384
-1 0 1 0.0336
1 0 -1 0.0357

_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.969
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     52.00 135.00   0.50    0.22    --   85.03  15.00-150.00  166
  2  ω     49.00 130.00   0.50    0.22    --   85.03  15.00 -60.00  162
  3  ω     87.00 128.00   0.50    0.22    --   85.03  15.00  60.00   82
  4  ω     65.00 118.00   0.50    0.22    --   85.03  15.00 150.00  106
  5  ω     17.00  55.00   0.50    0.22    --   58.77 -95.00 150.00   76
  6  ω     17.00  45.00   0.50    0.22    --   58.77 -95.00  60.00   56
  7  ω     44.00  69.00   0.50    0.22    --   85.03-112.00   0.00   50
  8  ω     33.00  93.00   0.50    0.22    --   77.28-112.00 -60.00  120
  9  ω     29.00  56.00   0.50    0.22    --   58.77 -95.00 -90.00   54
 10  ω     51.00  93.00   0.50    0.22    --   77.28-112.00-180.00   84
 11  ω     36.00  66.00   0.50    0.22    --   77.28 -95.00-180.00   60
 12  ω     16.00  56.00   0.50    0.22    --   58.77 -95.00-150.00   80
 13  ω     45.00  92.00   0.50    0.22    --   85.03 -95.00 -60.00   94
 14  ω     58.00  92.00   0.50    0.22    --   85.03 -95.00-150.00   68
 15  ω     16.00  51.00   0.50    0.22    --   58.77 -95.00 -30.00   70
 16  ω     67.00  92.00   0.50    0.22    --   85.03 -95.00-120.00   50
 17  ω     53.00  92.00   0.50    0.22    --   85.03 -95.00   0.00   78
 18  ω     65.00  90.00   0.50    0.22    --   85.03 -95.00 -30.00   50
 19  ω     49.00  91.00   0.50    0.22    --   85.03 -95.00  60.00   84
 20  ω     45.00  92.00   0.50    0.22    --   85.03 -95.00  90.00   94
 21  ω     55.00  89.00   0.50    0.22    --   85.03 -95.00 120.00   68
 22  ω     67.00  92.00   0.50    0.22    --   85.03 -95.00 150.00   50
 23  ω     67.00  92.00   0.50    0.22    --   85.03 -95.00 -90.00   50
 24  ω    -73.00 -24.00   0.50    0.22    --  -69.97 126.00 -60.00   98
 25  ω    -97.00 -33.00   0.50    0.22    --  -79.50 116.00-176.66  128
 26  ω    -97.00 -35.00   0.50    0.22    --  -79.50 115.00  -4.17  124
 27  ω    -53.00 -23.00   0.50    0.22    --  -69.97 126.00  30.00   60
 28  ω    -76.00 -33.00   0.50    0.22    --  -76.33 112.00  60.00   86
 29  ω    -70.00 -34.00   0.50    0.22    --  -79.50 118.00 148.81   72
 30  ω   -106.00 -42.00   0.50    0.22    --  -76.33 -15.00 -30.00  128
 31  ω    -87.00 -36.00   0.50    0.22    --  -69.97 -15.00  90.00  102
 32  ω   -125.00 -49.00   0.50    0.22    --  -76.33 -15.00 -90.00  152
 33  ω   -127.00 -87.00   0.50    0.22    --  -76.33 -15.00-120.00   80
 34  ω   -110.00 -71.00   0.50    0.22    --  -60.22 -15.00-180.00   78
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1234225000
_diffrn_orient_matrix_UB_12      -0.0414888000
_diffrn_orient_matrix_UB_13      -0.0184915000
_diffrn_orient_matrix_UB_21      -0.0288346000
_diffrn_orient_matrix_UB_22      0.0348489000
_diffrn_orient_matrix_UB_23      -0.0764600000
_diffrn_orient_matrix_UB_31      0.1040646000
_diffrn_orient_matrix_UB_32      0.0588665000
_diffrn_orient_matrix_UB_33      0.0322747000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            41993
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.349
_diffrn_reflns_theta_max         75.129
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6826
_reflns_number_gt                5467
_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       
;
 CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The atomic displacement parameters of the Azido-moietys were restraint with 
 RIGU keyword in ShelXL input ('enhanced rigid bond' restraint for all bonds 
 in the connectivity list). The displacement parameters of atoms N1 to C11 of 
 the residue 2 and 3 were restrained to the same value with similarity 
 restraint SIMU.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0926P)²+1.8549P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6826
_refine_ls_number_parameters     476
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.049
_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_
_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
B1_1 B 0.6119(2) 0.24895(11) 0.82331(11) 0.0256(4) Uani 1 1 d . . . . .
C2_1 C 0.5660(2) 0.25440(9) 0.90172(10) 0.0245(4) Uani 1 1 d . . . . .
N3_1 N 0.49814(16) 0.30772(8) 0.92169(8) 0.0224(3) Uani 1 1 d . . . . .
C4_1 C 0.4454(2) 0.29666(10) 0.99224(10) 0.0268(4) Uani 1 1 d . . . . .
C5_1 C 0.4851(3) 0.22107(11) 1.00884(12) 0.0389(5) Uani 1 1 d . . . . .
H5A_1 H 0.399979 0.191117 0.993398 0.047 Uiso 1 1 calc R U . . .
H5B_1 H 0.524759 0.214557 1.062410 0.047 Uiso 1 1 calc R U . . .
C6_1 C 0.5964(2) 0.20207(10) 0.96574(10) 0.0310(4) Uani 1 1 d . . . . .
C7_1 C 0.7478(3) 0.22052(13) 1.01369(12) 0.0427(5) Uani 1 1 d . . . . .
H7A_1 H 0.770120 0.190452 1.057302 0.064 Uiso 1 1 calc R U . . .
H7B_1 H 0.749363 0.269173 1.029290 0.064 Uiso 1 1 calc R U . . .
H7C_1 H 0.818757 0.213478 0.984499 0.064 Uiso 1 1 calc R U . . .
C8_1 C 0.5934(3) 0.12557(11) 0.94882(13) 0.0470(6) Uani 1 1 d . . . . .
H8A_1 H 0.623068 0.099330 0.994928 0.071 Uiso 1 1 calc R U . . .
H8B_1 H 0.658711 0.115688 0.917074 0.071 Uiso 1 1 calc R U . . .
H8C_1 H 0.496610 0.111873 0.923454 0.071 Uiso 1 1 calc R U . . .
C9_1 C 0.2860(2) 0.30830(14) 0.97751(13) 0.0428(5) Uani 1 1 d . . . . .
H9A_1 H 0.253640 0.298920 1.022567 0.064 Uiso 1 1 calc R U . . .
H9B_1 H 0.237303 0.276958 0.938215 0.064 Uiso 1 1 calc R U . . .
H9C_1 H 0.264149 0.356542 0.962227 0.064 Uiso 1 1 calc R U . . .
C10_1 C 0.5151(3) 0.34677(12) 1.05375(12) 0.0398(5) Uani 1 1 d . . . . .
H10A_1 H 0.471965 0.340882 1.095935 0.060 Uiso 1 1 calc R U . . .
H10B_1 H 0.500830 0.394631 1.035631 0.060 Uiso 1 1 calc R U . . .
H10C_1 H 0.617356 0.336925 1.069106 0.060 Uiso 1 1 calc R U . . .
C11_1 C 0.47899(19) 0.37604(9) 0.88576(9) 0.0218(4) Uani 1 1 d . . . . .
C12_1 C 0.3538(2) 0.39156(10) 0.83280(10) 0.0240(4) Uani 1 1 d . . . . .
C13_1 C 0.3385(2) 0.45876(10) 0.80402(10) 0.0268(4) Uani 1 1 d . . . . .
H13_1 H 0.253245 0.470734 0.769116 0.032 Uiso 1 1 calc R U . . .
C14_1 C 0.4427(2) 0.50803(10) 0.82460(10) 0.0275(4) Uani 1 1 d . . . . .
H14_1 H 0.429633 0.553406 0.804113 0.033 Uiso 1 1 calc R U . . .
C15_1 C 0.5667(2) 0.49111(10) 0.87535(10) 0.0260(4) Uani 1 1 d . . . . .
H15_1 H 0.639384 0.525171 0.888668 0.031 Uiso 1 1 calc R U . . .
C16_1 C 0.58854(19) 0.42550(9) 0.90764(9) 0.0229(4) Uani 1 1 d . . . . .
C17_1 C 0.7302(2) 0.41169(10) 0.96149(10) 0.0272(4) Uani 1 1 d . . . . .
H17_1 H 0.722810 0.366288 0.986363 0.033 Uiso 1 1 calc R U . . .
C18_1 C 0.7674(2) 0.46785(11) 1.02147(11) 0.0348(5) Uani 1 1 d . . . . .
H18A_1 H 0.852551 0.453799 1.058576 0.052 Uiso 1 1 calc R U . . .
H18B_1 H 0.687622 0.473691 1.045039 0.052 Uiso 1 1 calc R U . . .
H18C_1 H 0.785880 0.511886 0.999056 0.052 Uiso 1 1 calc R U . . .
C19_1 C 0.8510(2) 0.40578(12) 0.92144(12) 0.0353(5) Uani 1 1 d . . . . .
H19A_1 H 0.939136 0.392457 0.956747 0.053 Uiso 1 1 calc R U . . .
H19B_1 H 0.864540 0.450659 0.899248 0.053 Uiso 1 1 calc R U . . .
H19C_1 H 0.826690 0.370448 0.882683 0.053 Uiso 1 1 calc R U . . .
C20_1 C 0.2289(2) 0.33024(12) 0.71724(11) 0.0366(5) Uani 1 1 d . . . . .
H20A_1 H 0.166315 0.291004 0.698372 0.055 Uiso 1 1 calc R U . . .
H20B_1 H 0.324414 0.321091 0.709928 0.055 Uiso 1 1 calc R U . . .
H20C_1 H 0.190813 0.372603 0.690666 0.055 Uiso 1 1 calc R U . . .
C21_1 C 0.2371(2) 0.33971(10) 0.80001(10) 0.0286(4) Uani 1 1 d . . . . .
H21_1 H 0.261969 0.293970 0.825149 0.034 Uiso 1 1 calc R U . . .
C22_1 C 0.0913(2) 0.36246(12) 0.81090(13) 0.0391(5) Uani 1 1 d . . . . .
H22A_1 H 0.018965 0.328504 0.787748 0.059 Uiso 1 1 calc R U . . .
H22B_1 H 0.066912 0.408088 0.788139 0.059 Uiso 1 1 calc R U . . .
H22C_1 H 0.094883 0.365322 0.863779 0.059 Uiso 1 1 calc R U . . .
N23_1 N 0.63668(18) 0.17898(8) 0.79380(8) 0.0272(4) Uani 1 1 d . . . . .
C24_1 C 0.5120(2) 0.14608(10) 0.74257(11) 0.0313(4) Uani 1 1 d . . . . .
C25_1 C 0.5336(3) 0.06673(11) 0.74300(12) 0.0415(5) Uani 1 1 d . . . . .
H25A_1 H 0.457442 0.045517 0.704241 0.050 Uiso 1 1 calc R U . . .
H25B_1 H 0.525451 0.047860 0.791218 0.050 Uiso 1 1 calc R U . . .
C26_1 C 0.6802(3) 0.04659(12) 0.72938(13) 0.0443(6) Uani 1 1 d . . . . .
H26A_1 H 0.692494 -0.004430 0.733204 0.053 Uiso 1 1 calc R U . . .
H26B_1 H 0.685018 0.060817 0.679004 0.053 Uiso 1 1 calc R U . . .
C27_1 C 0.7997(2) 0.08215(10) 0.78612(12) 0.0349(5) Uani 1 1 d . . . . .
H27A_1 H 0.892665 0.070208 0.775740 0.042 Uiso 1 1 calc R U . . .
H27B_1 H 0.799446 0.064904 0.836106 0.042 Uiso 1 1 calc R U . . .
C28_1 C 0.7808(2) 0.16150(10) 0.78387(12) 0.0323(4) Uani 1 1 d . . . . .
C29_1 C 0.8926(2) 0.19049(13) 0.85094(14) 0.0442(6) Uani 1 1 d . . . . .
H29A_1 H 0.988573 0.179906 0.845128 0.066 Uiso 1 1 calc R U . . .
H29B_1 H 0.878724 0.168965 0.896350 0.066 Uiso 1 1 calc R U . . .
H29C_1 H 0.881186 0.240924 0.853719 0.066 Uiso 1 1 calc R U . . .
C30_1 C 0.8211(3) 0.19063(13) 0.71495(14) 0.0466(6) Uani 1 1 d . . . . .
H30A_1 H 0.920500 0.179137 0.716480 0.070 Uiso 1 1 calc R U . . .
H30B_1 H 0.809162 0.241196 0.713610 0.070 Uiso 1 1 calc R U . . .
H30C_1 H 0.759196 0.170165 0.670732 0.070 Uiso 1 1 calc R U . . .
C31_1 C 0.3781(2) 0.16106(12) 0.76982(13) 0.0405(5) Uani 1 1 d . . . . .
H31A_1 H 0.297644 0.135430 0.739539 0.061 Uiso 1 1 calc R U . . .
H31B_1 H 0.357744 0.210958 0.766040 0.061 Uiso 1 1 calc R U . . .
H31C_1 H 0.392939 0.146403 0.821403 0.061 Uiso 1 1 calc R U . . .
C32_1 C 0.4852(3) 0.17354(12) 0.66285(11) 0.0378(5) Uani 1 1 d . . . . .
H32A_1 H 0.391973 0.157480 0.634684 0.057 Uiso 1 1 calc R U . . .
H32B_1 H 0.559575 0.156159 0.639710 0.057 Uiso 1 1 calc R U . . .
H32C_1 H 0.487042 0.224425 0.663454 0.057 Uiso 1 1 calc R U . . .
N1_2 N 0.6081(19) 0.3126(11) 0.7874(9) 0.025(2) Uani 0.612(6) 1 d . U P A 1
N2_2 N 0.6750(5) 0.3396(2) 0.7395(2) 0.0281(11) Uani 0.612(6) 1 d . U P A 1
N3_2 N 0.5819(3) 0.35595(16) 0.6811(2) 0.0297(8) Uani 0.612(6) 1 d . U P A 1
C4_2 C 0.7904(4) 0.40267(18) 0.63657(14) 0.0287(10) Uani 0.612(6) 1 d G U P A 1
H4_2 H 0.854869 0.392326 0.682224 0.034 Uiso 0.612(6) 1 calc R U P A 1
C5_2 C 0.6467(5) 0.38712(14) 0.62642(16) 0.0270(9) Uani 0.612(6) 1 d G U P A 1
C6_2 C 0.5524(4) 0.40225(18) 0.5596(2) 0.0415(10) Uani 0.612(6) 1 d G U P A 1
H6_2 H 0.454118 0.391631 0.552691 0.050 Uiso 0.612(6) 1 calc R U P A 1
C7_2 C 0.6019(4) 0.4329(2) 0.50297(15) 0.0436(12) Uani 0.612(6) 1 d G U P A 1
H7_2 H 0.537469 0.443271 0.457310 0.052 Uiso 0.612(6) 1 calc R U P A 1
C8_2 C 0.7457(4) 0.4485(2) 0.51311(18) 0.0360(17) Uani 0.612(6) 1 d G U P A 1
C9_2 C 0.8400(3) 0.4333(3) 0.5799(2) 0.0329(10) Uani 0.612(6) 1 d G U P A 1
H9_2 H 0.938221 0.443966 0.586841 0.039 Uiso 0.612(6) 1 calc R U P A 1
O10_2 O 0.8043(8) 0.4733(5) 0.4564(6) 0.0402(13) Uani 0.612(6) 1 d . U P A 1
C11_2 C 0.7154(7) 0.4835(4) 0.3865(3) 0.0586(15) Uani 0.612(6) 1 d . U P A 1
H11A_2 H 0.771655 0.500902 0.352921 0.088 Uiso 0.612(6) 1 calc R U P A 1
H11B_2 H 0.670650 0.439366 0.367806 0.088 Uiso 0.612(6) 1 calc R U P A 1
H11C_2 H 0.641595 0.517441 0.389802 0.088 Uiso 0.612(6) 1 calc R U P A 1
N1_3 N 0.630(3) 0.3116(18) 0.7981(14) 0.022(3) Uani 0.388(6) 1 d . U P A 2
N2_3 N 0.6123(7) 0.3331(3) 0.7232(4) 0.0235(15) Uani 0.388(6) 1 d . U P A 2
N3_3 N 0.7329(5) 0.3587(2) 0.7177(3) 0.0246(11) Uani 0.388(6) 1 d . U P A 2
C4_3 C 0.8491(5) 0.4207(3) 0.6383(2) 0.0236(13) Uani 0.388(6) 1 d G U P A 2
H4_3 H 0.926817 0.425481 0.679999 0.028 Uiso 0.388(6) 1 calc R U P A 2
C5_3 C 0.7269(7) 0.3856(2) 0.6447(2) 0.0240(13) Uani 0.388(6) 1 d G U P A 2
C6_3 C 0.6133(6) 0.3786(3) 0.5837(3) 0.0446(17) Uani 0.388(6) 1 d G U P A 2
H6_3 H 0.529712 0.354641 0.588066 0.054 Uiso 0.388(6) 1 calc R U P A 2
C7_3 C 0.6219(6) 0.4066(4) 0.5161(3) 0.049(2) Uani 0.388(6) 1 d G U P A 2
H7_3 H 0.544178 0.401797 0.474408 0.059 Uiso 0.388(6) 1 calc R U P A 2
C8_3 C 0.7441(7) 0.4417(4) 0.5097(2) 0.027(2) Uani 0.388(6) 1 d G U P A 2
C9_3 C 0.8577(5) 0.4487(4) 0.5707(3) 0.0306(16) Uani 0.388(6) 1 d G U P A 2
H9_3 H 0.941283 0.472638 0.566339 0.037 Uiso 0.388(6) 1 calc R U P A 2
O10_3 O 0.7612(13) 0.4807(10) 0.4515(9) 0.051(3) Uani 0.388(6) 1 d . U P A 2
C11_3 C 0.6496(12) 0.4702(7) 0.3837(5) 0.077(3) Uani 0.388(6) 1 d . U P A 2
H11A_3 H 0.668783 0.499773 0.344355 0.116 Uiso 0.388(6) 1 calc R U P A 2
H11B_3 H 0.648943 0.421363 0.368594 0.116 Uiso 0.388(6) 1 calc R U P A 2
H11C_3 H 0.556788 0.482269 0.392792 0.116 Uiso 0.388(6) 1 calc R U P A 2


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
B1_1 N1_3 1.32(3) . ?
B1_1 N1_2 1.39(2) . ?
B1_1 N23_1 1.496(3) . ?
B1_1 C2_1 1.628(3) . ?
C2_1 N3_1 1.318(2) . ?
C2_1 C6_1 1.537(2) . ?
N3_1 C11_1 1.468(2) . ?
N3_1 C4_1 1.534(2) . ?
C4_1 C9_1 1.516(3) . ?
C4_1 C5_1 1.518(3) . ?
C4_1 C10_1 1.529(3) . ?
C5_1 C6_1 1.531(3) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 C8_1 1.505(3) . ?
C6_1 C7_1 1.565(3) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 C12_1 1.402(3) . ?
C11_1 C16_1 1.411(3) . ?
C12_1 C13_1 1.395(3) . ?
C12_1 C21_1 1.522(3) . ?
C13_1 C14_1 1.371(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.380(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.394(3) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.519(3) . ?
C17_1 C19_1 1.531(3) . ?
C17_1 C18_1 1.536(3) . ?
C17_1 H17_1 1.0000 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 C21_1 1.538(3) . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 C22_1 1.534(3) . ?
C21_1 H21_1 1.0000 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
N23_1 C28_1 1.486(3) . ?
N23_1 C24_1 1.491(3) . ?
C24_1 C31_1 1.525(3) . ?
C24_1 C32_1 1.541(3) . ?
C24_1 C25_1 1.542(3) . ?
C25_1 C26_1 1.547(4) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 C27_1 1.531(3) . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C27_1 C28_1 1.538(3) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 C30_1 1.534(3) . ?
C28_1 C29_1 1.551(3) . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
N1_2 N2_2 1.32(2) . ?
N2_2 N3_2 1.279(5) . ?
N3_2 C5_2 1.445(4) . ?
C4_2 C5_2 1.3900 . ?
C4_2 C9_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C6_2 C7_2 1.3900 . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.3900 . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.3900 . ?
C8_2 O10_2 1.397(10) . ?
C9_2 H9_2 0.9500 . ?
O10_2 C11_2 1.395(10) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
N1_3 N2_3 1.43(3) . ?
N2_3 N3_3 1.291(8) . ?
N3_3 C5_3 1.445(6) . ?
C4_3 C5_3 1.3900 . ?
C4_3 C9_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C6_3 C7_3 1.3900 . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.3900 . ?
C7_3 H7_3 0.9500 . ?
C8_3 O10_3 1.362(17) . ?
C8_3 C9_3 1.3900 . ?
C9_3 H9_3 0.9500 . ?
O10_3 C11_3 1.470(17) . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 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
N1_3 B1_1 N23_1 130.1(13) . . ?
N1_2 B1_1 N23_1 127.1(8) . . ?
N1_3 B1_1 C2_1 110.4(13) . . ?
N1_2 B1_1 C2_1 113.2(8) . . ?
N23_1 B1_1 C2_1 119.32(16) . . ?
N3_1 C2_1 C6_1 107.94(15) . . ?
N3_1 C2_1 B1_1 124.23(16) . . ?
C6_1 C2_1 B1_1 127.79(16) . . ?
C2_1 N3_1 C11_1 125.92(15) . . ?
C2_1 N3_1 C4_1 114.97(15) . . ?
C11_1 N3_1 C4_1 118.96(14) . . ?
C9_1 C4_1 C5_1 112.08(18) . . ?
C9_1 C4_1 C10_1 107.01(18) . . ?
C5_1 C4_1 C10_1 113.98(18) . . ?
C9_1 C4_1 N3_1 110.65(15) . . ?
C5_1 C4_1 N3_1 100.89(14) . . ?
C10_1 C4_1 N3_1 112.27(16) . . ?
C4_1 C5_1 C6_1 107.28(16) . . ?
C4_1 C5_1 H5A_1 110.3 . . ?
C6_1 C5_1 H5A_1 110.3 . . ?
C4_1 C5_1 H5B_1 110.3 . . ?
C6_1 C5_1 H5B_1 110.3 . . ?
H5A_1 C5_1 H5B_1 108.5 . . ?
C8_1 C6_1 C5_1 111.27(18) . . ?
C8_1 C6_1 C2_1 119.21(17) . . ?
C5_1 C6_1 C2_1 102.81(16) . . ?
C8_1 C6_1 C7_1 108.11(19) . . ?
C5_1 C6_1 C7_1 108.89(17) . . ?
C2_1 C6_1 C7_1 106.08(16) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C4_1 C10_1 H10A_1 109.5 . . ?
C4_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C4_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C12_1 C11_1 C16_1 121.62(16) . . ?
C12_1 C11_1 N3_1 120.50(16) . . ?
C16_1 C11_1 N3_1 117.86(15) . . ?
C13_1 C12_1 C11_1 117.67(17) . . ?
C13_1 C12_1 C21_1 116.89(16) . . ?
C11_1 C12_1 C21_1 125.30(17) . . ?
C14_1 C13_1 C12_1 121.98(18) . . ?
C14_1 C13_1 H13_1 119.0 . . ?
C12_1 C13_1 H13_1 119.0 . . ?
C13_1 C14_1 C15_1 119.40(18) . . ?
C13_1 C14_1 H14_1 120.3 . . ?
C15_1 C14_1 H14_1 120.3 . . ?
C14_1 C15_1 C16_1 121.92(18) . . ?
C14_1 C15_1 H15_1 119.0 . . ?
C16_1 C15_1 H15_1 119.0 . . ?
C15_1 C16_1 C11_1 117.38(17) . . ?
C15_1 C16_1 C17_1 117.73(17) . . ?
C11_1 C16_1 C17_1 124.85(16) . . ?
C16_1 C17_1 C19_1 111.27(15) . . ?
C16_1 C17_1 C18_1 112.22(16) . . ?
C19_1 C17_1 C18_1 109.45(17) . . ?
C16_1 C17_1 H17_1 107.9 . . ?
C19_1 C17_1 H17_1 107.9 . . ?
C18_1 C17_1 H17_1 107.9 . . ?
C17_1 C18_1 H18A_1 109.5 . . ?
C17_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C17_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C17_1 C19_1 H19A_1 109.5 . . ?
C17_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C17_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C21_1 C20_1 H20A_1 109.5 . . ?
C21_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C21_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C12_1 C21_1 C22_1 112.09(17) . . ?
C12_1 C21_1 C20_1 109.83(16) . . ?
C22_1 C21_1 C20_1 109.57(17) . . ?
C12_1 C21_1 H21_1 108.4 . . ?
C22_1 C21_1 H21_1 108.4 . . ?
C20_1 C21_1 H21_1 108.4 . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C28_1 N23_1 C24_1 117.61(15) . . ?
C28_1 N23_1 B1_1 119.07(16) . . ?
C24_1 N23_1 B1_1 116.30(16) . . ?
N23_1 C24_1 C31_1 109.09(16) . . ?
N23_1 C24_1 C32_1 113.54(17) . . ?
C31_1 C24_1 C32_1 107.06(18) . . ?
N23_1 C24_1 C25_1 109.27(17) . . ?
C31_1 C24_1 C25_1 108.05(18) . . ?
C32_1 C24_1 C25_1 109.68(17) . . ?
C24_1 C25_1 C26_1 112.05(19) . . ?
C24_1 C25_1 H25A_1 109.2 . . ?
C26_1 C25_1 H25A_1 109.2 . . ?
C24_1 C25_1 H25B_1 109.2 . . ?
C26_1 C25_1 H25B_1 109.2 . . ?
H25A_1 C25_1 H25B_1 107.9 . . ?
C27_1 C26_1 C25_1 110.18(18) . . ?
C27_1 C26_1 H26A_1 109.6 . . ?
C25_1 C26_1 H26A_1 109.6 . . ?
C27_1 C26_1 H26B_1 109.6 . . ?
C25_1 C26_1 H26B_1 109.6 . . ?
H26A_1 C26_1 H26B_1 108.1 . . ?
C26_1 C27_1 C28_1 111.12(19) . . ?
C26_1 C27_1 H27A_1 109.4 . . ?
C28_1 C27_1 H27A_1 109.4 . . ?
C26_1 C27_1 H27B_1 109.4 . . ?
C28_1 C27_1 H27B_1 109.4 . . ?
H27A_1 C27_1 H27B_1 108.0 . . ?
N23_1 C28_1 C30_1 116.83(18) . . ?
N23_1 C28_1 C27_1 109.25(16) . . ?
C30_1 C28_1 C27_1 109.53(17) . . ?
N23_1 C28_1 C29_1 108.26(16) . . ?
C30_1 C28_1 C29_1 106.15(19) . . ?
C27_1 C28_1 C29_1 106.26(18) . . ?
C28_1 C29_1 H29A_1 109.5 . . ?
C28_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C28_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C28_1 C30_1 H30A_1 109.5 . . ?
C28_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C28_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C24_1 C31_1 H31A_1 109.5 . . ?
C24_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C24_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C24_1 C32_1 H32A_1 109.5 . . ?
C24_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C24_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
N2_2 N1_2 B1_1 135.0(16) . . ?
N3_2 N2_2 N1_2 108.3(8) . . ?
N2_2 N3_2 C5_2 111.7(4) . . ?
C5_2 C4_2 C9_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C9_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 N3_2 125.3(3) . . ?
C6_2 C5_2 N3_2 114.7(3) . . ?
C7_2 C6_2 C5_2 120.0 . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C6_2 C7_2 C8_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C8_2 C7_2 H7_2 120.0 . . ?
C7_2 C8_2 C9_2 120.0 . . ?
C7_2 C8_2 O10_2 122.8(4) . . ?
C9_2 C8_2 O10_2 117.0(4) . . ?
C8_2 C9_2 C4_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C4_2 C9_2 H9_2 120.0 . . ?
C11_2 O10_2 C8_2 119.0(6) . . ?
O10_2 C11_2 H11A_2 109.5 . . ?
O10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
O10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
B1_1 N1_3 N2_3 128(2) . . ?
N3_3 N2_3 N1_3 106.4(12) . . ?
N2_3 N3_3 C5_3 112.0(5) . . ?
C5_3 C4_3 C9_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C9_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 N3_3 125.8(4) . . ?
C4_3 C5_3 N3_3 114.2(4) . . ?
C5_3 C6_3 C7_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C7_3 C6_3 H6_3 120.0 . . ?
C8_3 C7_3 C6_3 120.0 . . ?
C8_3 C7_3 H7_3 120.0 . . ?
C6_3 C7_3 H7_3 120.0 . . ?
O10_3 C8_3 C7_3 127.0(7) . . ?
O10_3 C8_3 C9_3 112.2(7) . . ?
C7_3 C8_3 C9_3 120.0 . . ?
C8_3 C9_3 C4_3 120.0 . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C4_3 C9_3 H9_3 120.0 . . ?
C8_3 O10_3 C11_3 114.0(12) . . ?
O10_3 C11_3 H11A_3 109.5 . . ?
O10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
O10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1_3 B1_1 C2_1 N3_1 27.3(12) . . . . ?
N1_2 B1_1 C2_1 N3_1 16.4(8) . . . . ?
N23_1 B1_1 C2_1 N3_1 -156.98(18) . . . . ?
N1_3 B1_1 C2_1 C6_1 -150.3(12) . . . . ?
N1_2 B1_1 C2_1 C6_1 -161.2(8) . . . . ?
N23_1 B1_1 C2_1 C6_1 25.4(3) . . . . ?
C6_1 C2_1 N3_1 C11_1 164.33(16) . . . . ?
B1_1 C2_1 N3_1 C11_1 -13.7(3) . . . . ?
C6_1 C2_1 N3_1 C4_1 -11.2(2) . . . . ?
B1_1 C2_1 N3_1 C4_1 170.78(16) . . . . ?
C2_1 N3_1 C4_1 C9_1 -123.38(19) . . . . ?
C11_1 N3_1 C4_1 C9_1 60.8(2) . . . . ?
C2_1 N3_1 C4_1 C5_1 -4.6(2) . . . . ?
C11_1 N3_1 C4_1 C5_1 179.57(16) . . . . ?
C2_1 N3_1 C4_1 C10_1 117.14(19) . . . . ?
C11_1 N3_1 C4_1 C10_1 -58.7(2) . . . . ?
C9_1 C4_1 C5_1 C6_1 136.13(19) . . . . ?
C10_1 C4_1 C5_1 C6_1 -102.1(2) . . . . ?
N3_1 C4_1 C5_1 C6_1 18.4(2) . . . . ?
C4_1 C5_1 C6_1 C8_1 -153.47(19) . . . . ?
C4_1 C5_1 C6_1 C2_1 -24.7(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 87.5(2) . . . . ?
N3_1 C2_1 C6_1 C8_1 145.6(2) . . . . ?
B1_1 C2_1 C6_1 C8_1 -36.5(3) . . . . ?
N3_1 C2_1 C6_1 C5_1 22.0(2) . . . . ?
B1_1 C2_1 C6_1 C5_1 -160.08(19) . . . . ?
N3_1 C2_1 C6_1 C7_1 -92.31(19) . . . . ?
B1_1 C2_1 C6_1 C7_1 85.6(2) . . . . ?
C2_1 N3_1 C11_1 C12_1 96.0(2) . . . . ?
C4_1 N3_1 C11_1 C12_1 -88.6(2) . . . . ?
C2_1 N3_1 C11_1 C16_1 -85.5(2) . . . . ?
C4_1 N3_1 C11_1 C16_1 89.83(19) . . . . ?
C16_1 C11_1 C12_1 C13_1 -2.2(3) . . . . ?
N3_1 C11_1 C12_1 C13_1 176.17(15) . . . . ?
C16_1 C11_1 C12_1 C21_1 173.30(16) . . . . ?
N3_1 C11_1 C12_1 C21_1 -8.3(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 1.8(3) . . . . ?
C21_1 C12_1 C13_1 C14_1 -174.13(17) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.1(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 -1.3(3) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.8(3) . . . . ?
C14_1 C15_1 C16_1 C17_1 178.59(16) . . . . ?
C12_1 C11_1 C16_1 C15_1 1.0(2) . . . . ?
N3_1 C11_1 C16_1 C15_1 -177.46(15) . . . . ?
C12_1 C11_1 C16_1 C17_1 -176.64(16) . . . . ?
N3_1 C11_1 C16_1 C17_1 4.9(2) . . . . ?
C15_1 C16_1 C17_1 C19_1 -71.8(2) . . . . ?
C11_1 C16_1 C17_1 C19_1 105.8(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 51.2(2) . . . . ?
C11_1 C16_1 C17_1 C18_1 -131.22(19) . . . . ?
C13_1 C12_1 C21_1 C22_1 -60.9(2) . . . . ?
C11_1 C12_1 C21_1 C22_1 123.51(19) . . . . ?
C13_1 C12_1 C21_1 C20_1 61.1(2) . . . . ?
C11_1 C12_1 C21_1 C20_1 -114.4(2) . . . . ?
N1_3 B1_1 N23_1 C28_1 57.4(15) . . . . ?
N1_2 B1_1 N23_1 C28_1 70.3(10) . . . . ?
C2_1 B1_1 N23_1 C28_1 -117.3(2) . . . . ?
N1_3 B1_1 N23_1 C24_1 -92.6(15) . . . . ?
N1_2 B1_1 N23_1 C24_1 -79.8(9) . . . . ?
C2_1 B1_1 N23_1 C24_1 92.7(2) . . . . ?
C28_1 N23_1 C24_1 C31_1 170.70(17) . . . . ?
B1_1 N23_1 C24_1 C31_1 -38.8(2) . . . . ?
C28_1 N23_1 C24_1 C32_1 -70.0(2) . . . . ?
B1_1 N23_1 C24_1 C32_1 80.5(2) . . . . ?
C28_1 N23_1 C24_1 C25_1 52.8(2) . . . . ?
B1_1 N23_1 C24_1 C25_1 -156.75(17) . . . . ?
N23_1 C24_1 C25_1 C26_1 -51.4(2) . . . . ?
C31_1 C24_1 C25_1 C26_1 -170.02(18) . . . . ?
C32_1 C24_1 C25_1 C26_1 73.6(2) . . . . ?
C24_1 C25_1 C26_1 C27_1 55.7(2) . . . . ?
C25_1 C26_1 C27_1 C28_1 -57.1(2) . . . . ?
C24_1 N23_1 C28_1 C30_1 70.4(2) . . . . ?
B1_1 N23_1 C28_1 C30_1 -79.2(2) . . . . ?
C24_1 N23_1 C28_1 C27_1 -54.6(2) . . . . ?
B1_1 N23_1 C28_1 C27_1 155.79(17) . . . . ?
C24_1 N23_1 C28_1 C29_1 -169.89(17) . . . . ?
B1_1 N23_1 C28_1 C29_1 40.5(2) . . . . ?
C26_1 C27_1 C28_1 N23_1 54.8(2) . . . . ?
C26_1 C27_1 C28_1 C30_1 -74.3(2) . . . . ?
C26_1 C27_1 C28_1 C29_1 171.40(18) . . . . ?
N23_1 B1_1 N1_2 N2_2 -34(2) . . . . ?
C2_1 B1_1 N1_2 N2_2 153.3(15) . . . . ?
B1_1 N1_2 N2_2 N3_2 120.2(16) . . . . ?
N1_2 N2_2 N3_2 C5_2 178.9(10) . . . . ?
C9_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C9_2 C4_2 C5_2 N3_2 -179.4(3) . . . . ?
N2_2 N3_2 C5_2 C4_2 -4.4(4) . . . . ?
N2_2 N3_2 C5_2 C6_2 176.2(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.0 . . . . ?
N3_2 C5_2 C6_2 C7_2 179.4(3) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.0 . . . . ?
C6_2 C7_2 C8_2 C9_2 0.0 . . . . ?
C6_2 C7_2 C8_2 O10_2 173.9(7) . . . . ?
C7_2 C8_2 C9_2 C4_2 0.0 . . . . ?
O10_2 C8_2 C9_2 C4_2 -174.2(6) . . . . ?
C5_2 C4_2 C9_2 C8_2 0.0 . . . . ?
C7_2 C8_2 O10_2 C11_2 0.5(11) . . . . ?
C9_2 C8_2 O10_2 C11_2 174.5(6) . . . . ?
N23_1 B1_1 N1_3 N2_3 33(3) . . . . ?
C2_1 B1_1 N1_3 N2_3 -152(2) . . . . ?
B1_1 N1_3 N2_3 N3_3 -122(2) . . . . ?
N1_3 N2_3 N3_3 C5_3 -177.2(15) . . . . ?
C9_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C9_3 C4_3 C5_3 N3_3 179.5(4) . . . . ?
N2_3 N3_3 C5_3 C6_3 -7.3(6) . . . . ?
N2_3 N3_3 C5_3 C4_3 173.2(5) . . . . ?
C4_3 C5_3 C6_3 C7_3 0.0 . . . . ?
N3_3 C5_3 C6_3 C7_3 -179.4(5) . . . . ?
C5_3 C6_3 C7_3 C8_3 0.0 . . . . ?
C6_3 C7_3 C8_3 O10_3 -169.2(12) . . . . ?
C6_3 C7_3 C8_3 C9_3 0.0 . . . . ?
O10_3 C8_3 C9_3 C4_3 170.7(10) . . . . ?
C7_3 C8_3 C9_3 C4_3 0.0 . . . . ?
C5_3 C4_3 C9_3 C8_3 0.0 . . . . ?
C7_3 C8_3 O10_3 C11_3 -15.2(18) . . . . ?
C9_3 C8_3 O10_3 C11_3 174.9(10) . . . . ?



####################################################################### 
# 
# 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_Compound4b
_database_code_depnum_ccdc_archive 'CCDC 2362580'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;Uni Wuerzburg
Germany
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H65 B N4'
_chemical_formula_sum            'C44 H65 B N4'
_chemical_formula_weight         660.81

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.5315(2)
_cell_length_b                   16.4623(3)
_cell_length_c                   23.1574(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.2090(10)
_cell_angle_gamma                90
_cell_volume                     3991.31(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.63


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            65402
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7847
_reflns_number_gt                5794
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Refinement of F² against ALL 
reflections. The weighted R-factor wR and goodness of fit S are based on F², 
conventional R-factors R are based on F, with F set to zero for negative F². 
The threshold expression of F² > 2sigma(F²) is used only for calculating 
R-factors(gt) etc. and is not relevant to the choice of reflections for 
refinement. R-factors based on F² are statistically about twice as large as 
those based on F, and R-factors based on ALL data will be even larger.The 
atomic displacement parameters of atoms XXX were restraint with RIGU keyword 
in ShelXL input ('enhanced rigid bond' restraint for all bonds in the 
connectivity list. Standard values of 0.004 for both parameters s1 and s2 were 
used). The displacement parameters of atoms XXX and XXX of the residue YYY 
were restrained to the same value with similarity restraint SIMU. The Uii 
displacement parameters of atoms XXX and YYY were restrained with ISOR keyword 
to approximate isotropic behavior.The atomic displacement parameters of atoms 
XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' 
restraint for all bonds in the connectivity list. Standard values of 0.004 for 
both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.
The Uii displacement parameters of atoms XXX and YYY were restrained with ISOR 
keyword to approximate isotropic behavior.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+1.6305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7847
_refine_ls_number_parameters     499
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.44344(13) 0.44845(8) 0.84372(6) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.40120(15) 0.41427(10) 0.79400(7) 0.0234(3) Uani 1 1 d . . . . .
B1 B 0.37848(16) 0.45942(11) 0.73251(8) 0.0213(4) Uani 1 1 d . . . . .
N2 N 0.39932(12) 0.54130(8) 0.73457(6) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.37921(17) 0.32400(10) 0.80368(8) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.47164(13) 0.61443(8) 0.66541(6) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.46105(18) 0.39060(10) 0.89582(7) 0.0314(4) Uani 1 1 d . . . . .
N3 N 0.37653(13) 0.59468(8) 0.69191(6) 0.0228(3) Uani 1 1 d . . . . .
C5 C 0.24555(17) 0.29601(11) 0.77798(9) 0.0373(4) Uani 1 1 d . . . . .
H5A H 0.239167 0.299096 0.735505 0.056 Uiso 1 1 calc R U . . .
H5B H 0.180775 0.331265 0.792264 0.056 Uiso 1 1 calc R U . . .
H5C H 0.231568 0.239843 0.789809 0.056 Uiso 1 1 calc R U . . .
C6 C 0.47899(17) 0.27493(10) 0.77507(9) 0.0343(4) Uani 1 1 d . . . . .
H6A H 0.463100 0.280367 0.732762 0.052 Uiso 1 1 calc R U . . .
H6B H 0.473168 0.217585 0.785823 0.052 Uiso 1 1 calc R U . . .
H6C H 0.564551 0.295460 0.788318 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3970(2) 0.42224(12) 0.94671(8) 0.0397(5) Uani 1 1 d . . . . .
H7A H 0.432606 0.475522 0.958343 0.060 Uiso 1 1 calc R U . . .
H7B H 0.412030 0.384308 0.979346 0.060 Uiso 1 1 calc R U . . .
H7C H 0.305002 0.427406 0.935408 0.060 Uiso 1 1 calc R U . . .
C9 C 0.47639(15) 0.53406(9) 0.85349(7) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.6011(2) 0.37834(14) 0.91416(10) 0.0503(6) Uani 1 1 d . . . . .
H8A H 0.644000 0.362558 0.880388 0.075 Uiso 1 1 calc R U . . .
H8B H 0.612197 0.335429 0.943609 0.075 Uiso 1 1 calc R U . . .
H8C H 0.638238 0.429043 0.930455 0.075 Uiso 1 1 calc R U . . .
C10 C 0.38182(15) 0.58658(10) 0.87047(7) 0.0232(3) Uani 1 1 d . . . . .
C11 C 0.41785(17) 0.66554(10) 0.88615(7) 0.0282(4) Uani 1 1 d . . . . .
H11 H 0.356151 0.702013 0.898365 0.034 Uiso 1 1 calc R U . . .
C14 C 0.60089(15) 0.56061(9) 0.84794(7) 0.0226(3) Uani 1 1 d . . . . .
C13 C 0.63119(16) 0.64040(10) 0.86445(7) 0.0274(4) Uani 1 1 d . . . . .
H13 H 0.715387 0.659805 0.861985 0.033 Uiso 1 1 calc R U . . .
C12 C 0.54205(17) 0.69176(10) 0.88424(8) 0.0301(4) Uani 1 1 d . . . . .
H12 H 0.565939 0.745173 0.896568 0.036 Uiso 1 1 calc R U . . .
C15 C 0.70145(16) 0.51155(10) 0.82046(7) 0.0269(4) Uani 1 1 d . . . . .
H15 H 0.668135 0.455217 0.812972 0.032 Uiso 1 1 calc R U . . .
C17 C 0.72606(17) 0.54968(12) 0.76232(8) 0.0332(4) Uani 1 1 d . . . . .
H17A H 0.782503 0.514227 0.742634 0.050 Uiso 1 1 calc R U . . .
H17B H 0.766625 0.602875 0.769291 0.050 Uiso 1 1 calc R U . . .
H17C H 0.644800 0.556330 0.737857 0.050 Uiso 1 1 calc R U . . .
C16 C 0.82820(17) 0.50631(12) 0.85957(8) 0.0351(4) Uani 1 1 d . . . . .
H16A H 0.888225 0.472268 0.840871 0.053 Uiso 1 1 calc R U . . .
H16B H 0.813352 0.482387 0.897005 0.053 Uiso 1 1 calc R U . . .
H16C H 0.864086 0.560924 0.865847 0.053 Uiso 1 1 calc R U . . .
C18 C 0.24101(16) 0.56413(11) 0.86791(7) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.232243 0.504615 0.859783 0.033 Uiso 1 1 calc R U . . .
C20 C 0.16573(17) 0.61039(12) 0.81787(8) 0.0327(4) Uani 1 1 d . . . . .
H20A H 0.203454 0.599874 0.781721 0.049 Uiso 1 1 calc R U . . .
H20B H 0.168972 0.668755 0.826231 0.049 Uiso 1 1 calc R U . . .
H20C H 0.076649 0.592103 0.813675 0.049 Uiso 1 1 calc R U . . .
C21 C 0.32980(15) 0.41464(9) 0.67298(7) 0.0212(3) Uani 1 1 d . . . . .
C22 C 0.19839(15) 0.41585(10) 0.65261(7) 0.0234(3) Uani 1 1 d . . . . .
C23 C 0.15631(16) 0.38852(10) 0.59681(7) 0.0252(4) Uani 1 1 d . . . . .
H23 H 0.067648 0.390604 0.583842 0.030 Uiso 1 1 calc R U . . .
C24 C 0.23987(16) 0.35835(10) 0.55960(7) 0.0244(4) Uani 1 1 d . . . . .
C25 C 0.36868(16) 0.35432(10) 0.58040(7) 0.0252(4) Uani 1 1 d . . . . .
H25 H 0.426904 0.331387 0.556355 0.030 Uiso 1 1 calc R U . . .
C26 C 0.41532(15) 0.38285(9) 0.63544(7) 0.0217(3) Uani 1 1 d . . . . .
C27 C 0.55956(15) 0.38333(10) 0.65186(7) 0.0250(4) Uani 1 1 d . . . . .
H27 H 0.576047 0.397877 0.693933 0.030 Uiso 1 1 calc R U . . .
C28 C 0.62216(16) 0.44827(11) 0.61698(8) 0.0306(4) Uani 1 1 d . . . . .
H28A H 0.605873 0.435922 0.575436 0.046 Uiso 1 1 calc R U . . .
H28B H 0.714463 0.448836 0.628539 0.046 Uiso 1 1 calc R U . . .
H28C H 0.586211 0.501616 0.624626 0.046 Uiso 1 1 calc R U . . .
C29 C 0.62263(17) 0.30085(11) 0.64318(8) 0.0328(4) Uani 1 1 d . . . . .
H29A H 0.619669 0.289234 0.601554 0.049 Uiso 1 1 calc R U . . .
H29B H 0.576741 0.258273 0.662010 0.049 Uiso 1 1 calc R U . . .
H29C H 0.711764 0.302353 0.660445 0.049 Uiso 1 1 calc R U . . .
C30 C 0.09991(15) 0.44903(10) 0.69042(8) 0.0273(4) Uani 1 1 d . . . . .
H30 H 0.142773 0.454466 0.730925 0.033 Uiso 1 1 calc R U . . .
C31 C 0.05277(17) 0.53340(11) 0.67025(8) 0.0328(4) Uani 1 1 d . . . . .
H31A H 0.125409 0.570837 0.671791 0.049 Uiso 1 1 calc R U . . .
H31B H -0.008880 0.553290 0.695747 0.049 Uiso 1 1 calc R U . . .
H31C H 0.011608 0.530084 0.630288 0.049 Uiso 1 1 calc R U . . .
C32 C -0.01400(17) 0.39153(12) 0.69232(9) 0.0357(4) Uani 1 1 d . . . . .
H32A H -0.065376 0.391442 0.654419 0.053 Uiso 1 1 calc R U . . .
H32B H -0.066598 0.409933 0.722201 0.053 Uiso 1 1 calc R U . . .
H32C H 0.017141 0.336448 0.701553 0.053 Uiso 1 1 calc R U . . .
C36 C 0.44213(15) 0.67592(10) 0.62221(7) 0.0241(3) Uani 1 1 d . . . . .
C37 C 0.35692(16) 0.66301(10) 0.57231(7) 0.0255(4) Uani 1 1 d . . . . .
C38 C 0.34237(16) 0.72468(10) 0.53078(7) 0.0269(4) Uani 1 1 d . . . . .
H38 H 0.283858 0.716847 0.497044 0.032 Uiso 1 1 calc R U . . .
C39 C 0.41019(18) 0.79709(11) 0.53690(8) 0.0312(4) Uani 1 1 d . . . . .
C40 C 0.49617(19) 0.80685(11) 0.58622(8) 0.0347(4) Uani 1 1 d . . . . .
H40 H 0.543841 0.855837 0.590964 0.042 Uiso 1 1 calc R U . . .
C41 C 0.51492(17) 0.74733(11) 0.62892(7) 0.0300(4) Uani 1 1 d . . . . .
C42 C 0.6115(2) 0.75791(12) 0.68132(8) 0.0400(5) Uani 1 1 d . . . . .
H42A H 0.678187 0.716446 0.680897 0.060 Uiso 1 1 calc R U . . .
H42B H 0.569093 0.752184 0.716732 0.060 Uiso 1 1 calc R U . . .
H42C H 0.650143 0.811999 0.680409 0.060 Uiso 1 1 calc R U . . .
C43 C 0.28611(18) 0.58435(11) 0.56119(8) 0.0343(4) Uani 1 1 d . . . . .
H43A H 0.254572 0.580439 0.519894 0.051 Uiso 1 1 calc R U . . .
H43B H 0.213799 0.582495 0.584475 0.051 Uiso 1 1 calc R U . . .
H43C H 0.343777 0.538800 0.571957 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3942(2) 0.86128(12) 0.49015(8) 0.0402(5) Uani 1 1 d . . . . .
H44A H 0.440079 0.844719 0.457452 0.060 Uiso 1 1 calc R U . . .
H44B H 0.428815 0.912957 0.505854 0.060 Uiso 1 1 calc R U . . .
H44C H 0.303252 0.867840 0.476777 0.060 Uiso 1 1 calc R U . . .
C19 C 0.18414(18) 0.58217(13) 0.92473(8) 0.0382(4) Uani 1 1 d . . . . .
H19A H 0.181932 0.641040 0.930851 0.057 Uiso 1 1 calc R U . . .
H19B H 0.236966 0.556661 0.957192 0.057 Uiso 1 1 calc R U . . .
H19C H 0.097166 0.560360 0.922496 0.057 Uiso 1 1 calc R U . . .
C1_1 C 0.1955(7) 0.3319(4) 0.4960(2) 0.0302(9) Uani 0.841(3) 1 d . U P A 1
H1_1 H 0.222688 0.274228 0.491365 0.036 Uiso 0.841(3) 1 calc R U P A 1
C2_1 C 0.2637(3) 0.38411(17) 0.45427(10) 0.0469(7) Uani 0.841(3) 1 d . U P A 1
H2A_1 H 0.242517 0.364374 0.414468 0.070 Uiso 0.841(3) 1 calc R U P A 1
H2B_1 H 0.356177 0.380751 0.464776 0.070 Uiso 0.841(3) 1 calc R U P A 1
H2C_1 H 0.235938 0.440705 0.456836 0.070 Uiso 0.841(3) 1 calc R U P A 1
C3_1 C 0.0544(2) 0.33578(16) 0.48133(10) 0.0428(6) Uani 0.841(3) 1 d . U P A 1
H3A_1 H 0.024762 0.391249 0.487394 0.064 Uiso 0.841(3) 1 calc R U P A 1
H3B_1 H 0.013134 0.298301 0.506370 0.064 Uiso 0.841(3) 1 calc R U P A 1
H3C_1 H 0.032509 0.320388 0.440596 0.064 Uiso 0.841(3) 1 calc R U P A 1
C1_11 C 0.200(4) 0.337(3) 0.5076(14) 0.033(4) Uani 0.159(3) 1 d . U P A 2
H1_11 H 0.134293 0.295125 0.513297 0.040 Uiso 0.159(3) 1 calc R U P A 2
C2_11 C 0.2809(11) 0.2965(8) 0.4643(5) 0.044(3) Uani 0.159(3) 1 d . U P A 2
H2A_11 H 0.230324 0.291915 0.426336 0.065 Uiso 0.159(3) 1 calc R U P A 2
H2B_11 H 0.306595 0.242183 0.478428 0.065 Uiso 0.159(3) 1 calc R U P A 2
H2C_11 H 0.357127 0.329333 0.460529 0.065 Uiso 0.159(3) 1 calc R U P A 2
C3_11 C 0.1194(15) 0.4044(9) 0.4645(6) 0.053(3) Uani 0.159(3) 1 d . U P A 2
H3A_11 H 0.174564 0.450787 0.458262 0.080 Uiso 0.159(3) 1 calc R U P A 2
H3B_11 H 0.044809 0.423107 0.482655 0.080 Uiso 0.159(3) 1 calc R U P A 2
H3C_11 H 0.091029 0.378852 0.427055 0.080 Uiso 0.159(3) 1 calc R U P A 2
C1_2 C 0.3833(4) 0.31722(16) 0.86956(11) 0.0292(8) Uani 0.798(11) 1 d . U P B 1
H1A_2 H 0.424691 0.265695 0.883268 0.035 Uiso 0.798(11) 1 calc R U P B 1
H1AB_2 H 0.295704 0.318304 0.881315 0.035 Uiso 0.798(11) 1 calc R U P B 1
C1_21 C 0.4439(19) 0.3028(8) 0.8710(5) 0.042(3) Uani 0.202(11) 1 d . U P B 2
H1A_21 H 0.385622 0.270180 0.892540 0.050 Uiso 0.202(11) 1 calc R U P B 2
H1AB_21 H 0.526643 0.274330 0.871121 0.050 Uiso 0.202(11) 1 calc R U P B 2


_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 C1 1.315(2) . ?
N1 C9 1.4631(19) . ?
N1 C4 1.533(2) . ?
C1 C2 1.524(2) . ?
C1 B1 1.601(2) . ?
B1 N2 1.366(2) . ?
B1 C21 1.598(2) . ?
N2 N3 1.3246(18) . ?
C2 C1_2 1.526(3) . ?
C2 C6 1.532(2) . ?
C2 C5 1.538(3) . ?
C2 C1_21 1.669(13) . ?
N4 N3 1.2722(19) . ?
N4 C36 1.433(2) . ?
C4 C8 1.503(3) . ?
C4 C7 1.512(3) . ?
C4 C1_2 1.547(3) . ?
C4 C1_21 1.558(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C14 1.401(2) . ?
C9 C10 1.407(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.391(2) . ?
C10 C18 1.523(2) . ?
C11 C12 1.383(2) . ?
C11 H11 0.9500 . ?
C14 C13 1.395(2) . ?
C14 C15 1.525(2) . ?
C13 C12 1.378(2) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C15 C16 1.532(2) . ?
C15 C17 1.533(2) . ?
C15 H15 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.533(2) . ?
C18 C20 1.534(2) . ?
C18 H18 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.413(2) . ?
C21 C26 1.418(2) . ?
C22 C23 1.395(2) . ?
C22 C30 1.529(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C1_11 1.28(3) . ?
C24 C25 1.391(2) . ?
C24 C1_1 1.559(4) . ?
C25 C26 1.397(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.525(2) . ?
C27 C28 1.532(2) . ?
C27 C29 1.534(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(2) . ?
C30 C32 1.532(2) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C36 C37 1.401(2) . ?
C36 C41 1.403(2) . ?
C37 C38 1.396(2) . ?
C37 C43 1.503(2) . ?
C38 C39 1.389(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 C44 1.509(2) . ?
C40 C41 1.391(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.507(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1_1 C3_1 1.490(8) . ?
C1_1 C2_1 1.529(8) . ?
C1_1 H1_1 1.0000 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C1_11 C2_11 1.54(4) . ?
C1_11 C3_11 1.66(4) . ?
C1_11 H1_11 1.0000 . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C1_21 H1A_21 0.9900 . ?
C1_21 H1AB_21 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 126.85(13) . . ?
C1 N1 C4 115.09(13) . . ?
C9 N1 C4 118.05(12) . . ?
N1 C1 C2 109.32(14) . . ?
N1 C1 B1 125.72(14) . . ?
C2 C1 B1 124.96(14) . . ?
N2 B1 C21 121.38(15) . . ?
N2 B1 C1 114.79(14) . . ?
C21 B1 C1 123.79(14) . . ?
N3 N2 B1 127.82(14) . . ?
C1_2 C2 C1 103.30(15) . . ?
C1_2 C2 C6 116.6(2) . . ?
C1 C2 C6 109.16(14) . . ?
C1_2 C2 C5 106.9(2) . . ?
C1 C2 C5 112.47(14) . . ?
C6 C2 C5 108.46(15) . . ?
C1 C2 C1_21 106.7(4) . . ?
C6 C2 C1_21 93.7(7) . . ?
C5 C2 C1_21 124.2(5) . . ?
N3 N4 C36 113.23(13) . . ?
C8 C4 C7 109.42(16) . . ?
C8 C4 N1 109.71(15) . . ?
C7 C4 N1 111.92(14) . . ?
C8 C4 C1_2 117.9(2) . . ?
C7 C4 C1_2 108.3(2) . . ?
N1 C4 C1_2 99.32(15) . . ?
C8 C4 C1_21 92.9(8) . . ?
C7 C4 C1_21 124.3(6) . . ?
N1 C4 C1_21 106.6(4) . . ?
N4 N3 N2 116.14(13) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C9 C10 122.12(14) . . ?
C14 C9 N1 119.67(14) . . ?
C10 C9 N1 118.16(14) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C9 117.76(15) . . ?
C11 C10 C18 118.28(15) . . ?
C9 C10 C18 123.76(14) . . ?
C12 C11 C10 121.03(16) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C14 C9 117.20(15) . . ?
C13 C14 C15 117.67(15) . . ?
C9 C14 C15 124.90(14) . . ?
C12 C13 C14 121.65(16) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C12 C11 120.00(16) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C15 C16 112.52(14) . . ?
C14 C15 C17 109.93(14) . . ?
C16 C15 C17 108.84(14) . . ?
C14 C15 H15 108.5 . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C18 C19 112.87(14) . . ?
C10 C18 C20 109.30(14) . . ?
C19 C18 C20 109.53(15) . . ?
C10 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.70(14) . . ?
C22 C21 B1 119.51(14) . . ?
C26 C21 B1 122.24(14) . . ?
C23 C22 C21 120.41(15) . . ?
C23 C22 C30 118.60(14) . . ?
C21 C22 C30 120.97(14) . . ?
C24 C23 C22 122.09(15) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C1_11 C24 C23 121(2) . . ?
C1_11 C24 C25 121(2) . . ?
C23 C24 C25 117.52(15) . . ?
C23 C24 C1_1 122.8(3) . . ?
C25 C24 C1_1 119.7(3) . . ?
C24 C25 C26 122.24(15) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 119.97(14) . . ?
C25 C26 C27 118.15(14) . . ?
C21 C26 C27 121.78(14) . . ?
C26 C27 C28 110.24(13) . . ?
C26 C27 C29 113.34(14) . . ?
C28 C27 C29 109.36(14) . . ?
C26 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C31 111.54(14) . . ?
C22 C30 C32 112.17(14) . . ?
C31 C30 C32 109.89(14) . . ?
C22 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C36 C41 120.82(15) . . ?
C37 C36 N4 122.67(15) . . ?
C41 C36 N4 116.10(15) . . ?
C38 C37 C36 118.10(15) . . ?
C38 C37 C43 119.56(15) . . ?
C36 C37 C43 122.28(15) . . ?
C39 C38 C37 122.48(16) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C40 C39 C38 117.77(16) . . ?
C40 C39 C44 121.43(17) . . ?
C38 C39 C44 120.75(17) . . ?
C39 C40 C41 122.22(16) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C36 118.54(16) . . ?
C40 C41 C42 121.50(16) . . ?
C36 C41 C42 119.96(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3_1 C1_1 C2_1 110.9(4) . . ?
C3_1 C1_1 C24 113.1(4) . . ?
C2_1 C1_1 C24 109.1(4) . . ?
C3_1 C1_1 H1_1 107.9 . . ?
C2_1 C1_1 H1_1 107.9 . . ?
C24 C1_1 H1_1 107.9 . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C24 C1_11 C2_11 126(3) . . ?
C24 C1_11 C3_11 119(3) . . ?
C2_11 C1_11 C3_11 101(2) . . ?
C24 C1_11 H1_11 102.9 . . ?
C2_11 C1_11 H1_11 102.9 . . ?
C3_11 C1_11 H1_11 102.9 . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C1_11 C3_11 H3A_11 109.5 . . ?
C1_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C1_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C2 C1_2 C4 107.02(18) . . ?
C2 C1_2 H1A_2 110.3 . . ?
C4 C1_2 H1A_2 110.3 . . ?
C2 C1_2 H1AB_2 110.3 . . ?
C4 C1_2 H1AB_2 110.3 . . ?
H1A_2 C1_2 H1AB_2 108.6 . . ?
C4 C1_21 C2 99.8(8) . . ?
C4 C1_21 H1A_21 111.8 . . ?
C2 C1_21 H1A_21 111.8 . . ?
C4 C1_21 H1AB_21 111.8 . . ?
C2 C1_21 H1AB_21 111.8 . . ?
H1A_21 C1_21 H1AB_21 109.5 . . ?

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
C9 N1 C1 C2 179.97(14) . . . . ?
C4 N1 C1 C2 1.07(19) . . . . ?
C9 N1 C1 B1 1.0(3) . . . . ?
C4 N1 C1 B1 -177.92(15) . . . . ?
N1 C1 B1 N2 -3.8(2) . . . . ?
C2 C1 B1 N2 177.38(15) . . . . ?
N1 C1 B1 C21 178.60(15) . . . . ?
C2 C1 B1 C21 -0.2(2) . . . . ?
C21 B1 N2 N3 4.7(2) . . . . ?
C1 B1 N2 N3 -173.02(14) . . . . ?
N1 C1 C2 C1_2 14.1(2) . . . . ?
B1 C1 C2 C1_2 -166.9(2) . . . . ?
N1 C1 C2 C6 -110.55(16) . . . . ?
B1 C1 C2 C6 68.4(2) . . . . ?
N1 C1 C2 C5 129.03(16) . . . . ?
B1 C1 C2 C5 -52.0(2) . . . . ?
N1 C1 C2 C1_21 -10.4(8) . . . . ?
B1 C1 C2 C1_21 168.6(8) . . . . ?
C1 N1 C4 C8 108.85(18) . . . . ?
C9 N1 C4 C8 -70.2(2) . . . . ?
C1 N1 C4 C7 -129.49(16) . . . . ?
C9 N1 C4 C7 51.5(2) . . . . ?
C1 N1 C4 C1_2 -15.4(2) . . . . ?
C9 N1 C4 C1_2 165.6(2) . . . . ?
C1 N1 C4 C1_21 9.4(8) . . . . ?
C9 N1 C4 C1_21 -169.6(8) . . . . ?
C36 N4 N3 N2 -176.43(13) . . . . ?
B1 N2 N3 N4 -97.88(19) . . . . ?
C1 N1 C9 C14 -89.0(2) . . . . ?
C4 N1 C9 C14 89.89(18) . . . . ?
C1 N1 C9 C10 93.41(19) . . . . ?
C4 N1 C9 C10 -87.72(18) . . . . ?
C14 C9 C10 C11 -4.8(2) . . . . ?
N1 C9 C10 C11 172.73(14) . . . . ?
C14 C9 C10 C18 170.00(15) . . . . ?
N1 C9 C10 C18 -12.5(2) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C18 C10 C11 C12 -174.14(15) . . . . ?
C10 C9 C14 C13 5.0(2) . . . . ?
N1 C9 C14 C13 -172.52(14) . . . . ?
C10 C9 C14 C15 -169.40(15) . . . . ?
N1 C9 C14 C15 13.1(2) . . . . ?
C9 C14 C13 C12 -1.3(2) . . . . ?
C15 C14 C13 C12 173.45(16) . . . . ?
C14 C13 C12 C11 -2.3(3) . . . . ?
C10 C11 C12 C13 2.5(3) . . . . ?
C13 C14 C15 C16 57.0(2) . . . . ?
C9 C14 C15 C16 -128.64(17) . . . . ?
C13 C14 C15 C17 -64.49(19) . . . . ?
C9 C14 C15 C17 109.87(18) . . . . ?
C11 C10 C18 C19 -54.7(2) . . . . ?
C9 C10 C18 C19 130.48(17) . . . . ?
C11 C10 C18 C20 67.42(19) . . . . ?
C9 C10 C18 C20 -107.36(18) . . . . ?
N2 B1 C21 C22 -81.4(2) . . . . ?
C1 B1 C21 C22 96.04(19) . . . . ?
N2 B1 C21 C26 89.8(2) . . . . ?
C1 B1 C21 C26 -92.72(19) . . . . ?
C26 C21 C22 C23 -1.7(2) . . . . ?
B1 C21 C22 C23 169.94(15) . . . . ?
C26 C21 C22 C30 179.92(15) . . . . ?
B1 C21 C22 C30 -8.5(2) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C30 C22 C23 C24 179.31(15) . . . . ?
C22 C23 C24 C1_11 -177(2) . . . . ?
C22 C23 C24 C25 1.5(2) . . . . ?
C22 C23 C24 C1_1 -176.6(4) . . . . ?
C1_11 C24 C25 C26 175(2) . . . . ?
C23 C24 C25 C26 -3.1(2) . . . . ?
C1_1 C24 C25 C26 175.1(3) . . . . ?
C24 C25 C26 C21 2.3(2) . . . . ?
C24 C25 C26 C27 -174.08(15) . . . . ?
C22 C21 C26 C25 0.2(2) . . . . ?
B1 C21 C26 C25 -171.22(15) . . . . ?
C22 C21 C26 C27 176.40(14) . . . . ?
B1 C21 C26 C27 5.0(2) . . . . ?
C25 C26 C27 C28 70.15(19) . . . . ?
C21 C26 C27 C28 -106.15(17) . . . . ?
C25 C26 C27 C29 -52.8(2) . . . . ?
C21 C26 C27 C29 130.90(16) . . . . ?
C23 C22 C30 C31 -73.95(19) . . . . ?
C21 C22 C30 C31 104.47(18) . . . . ?
C23 C22 C30 C32 49.8(2) . . . . ?
C21 C22 C30 C32 -131.77(17) . . . . ?
N3 N4 C36 C37 -65.5(2) . . . . ?
N3 N4 C36 C41 121.94(16) . . . . ?
C41 C36 C37 C38 -2.8(2) . . . . ?
N4 C36 C37 C38 -175.11(14) . . . . ?
C41 C36 C37 C43 174.47(16) . . . . ?
N4 C36 C37 C43 2.2(2) . . . . ?
C36 C37 C38 C39 0.9(2) . . . . ?
C43 C37 C38 C39 -176.46(16) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C37 C38 C39 C44 178.32(16) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C44 C39 C40 C41 -178.06(18) . . . . ?
C39 C40 C41 C36 -1.4(3) . . . . ?
C39 C40 C41 C42 178.15(18) . . . . ?
C37 C36 C41 C40 3.1(3) . . . . ?
N4 C36 C41 C40 175.83(15) . . . . ?
C37 C36 C41 C42 -176.48(17) . . . . ?
N4 C36 C41 C42 -3.7(2) . . . . ?
C23 C24 C1_1 C3_1 -4.8(6) . . . . ?
C25 C24 C1_1 C3_1 177.1(3) . . . . ?
C23 C24 C1_1 C2_1 119.1(4) . . . . ?
C25 C24 C1_1 C2_1 -59.0(5) . . . . ?
C23 C24 C1_11 C2_11 -174(2) . . . . ?
C25 C24 C1_11 C2_11 8(5) . . . . ?
C23 C24 C1_11 C3_11 55(4) . . . . ?
C25 C24 C1_11 C3_11 -123(2) . . . . ?
C1 C2 C1_2 C4 -23.5(3) . . . . ?
C6 C2 C1_2 C4 96.2(3) . . . . ?
C5 C2 C1_2 C4 -142.3(2) . . . . ?
C8 C4 C1_2 C2 -95.2(3) . . . . ?
C7 C4 C1_2 C2 140.0(2) . . . . ?
N1 C4 C1_2 C2 23.1(3) . . . . ?
C8 C4 C1_21 C2 -125.5(8) . . . . ?
C7 C4 C1_21 C2 118.5(5) . . . . ?
N1 C4 C1_21 C2 -13.9(10) . . . . ?
C1 C2 C1_21 C4 14.8(11) . . . . ?
C6 C2 C1_21 C4 126.1(8) . . . . ?
C5 C2 C1_21 C4 -118.6(6) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.043



