# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_p21c_a
_database_code_depnum_ccdc_archive 'CCDC 1880032'
_audit_update_record             
;
2018-11-20 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H39 B2 K N5'
_chemical_formula_weight         422.29

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'
K K 0.2009 0.2494 '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                   24.1981(16)
_cell_length_b                   5.7782(4)
_cell_length_c                   17.2288(11)
_cell_angle_alpha                90
_cell_angle_beta                 89.951(4)
_cell_angle_gamma                90
_cell_volume                     2409.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6023
_cell_measurement_theta_min      4.729
_cell_measurement_theta_max      49.975

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.237
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33738
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         0.841
_diffrn_reflns_theta_max         27.893
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5730
_reflns_number_gt                4078
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 v2016.9-0'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+0.8418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5730
_refine_ls_number_parameters     307
_refine_ls_number_restraints     411
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.011
_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
K1A K 0.25829(14) 1.0233(4) 0.69691(16) 0.1011(12) Uani 0.5 1 d . U P A 1
K1B K 0.24195(12) 0.9726(4) 0.67449(11) 0.0558(7) Uani 0.5 1 d . U P A 2
N1 N 0.25005(17) 0.4981(6) 0.69985(9) 0.0256(4) Uani 1 1 d . . . . .
B1 B 0.14838(17) 0.4370(7) 0.7057(3) 0.0249(8) Uani 1 1 d . . . . .
N2 N 0.09909(12) 0.3255(5) 0.6753(2) 0.0292(8) Uani 1 1 d . . . . .
B2 B 0.35364(16) 0.5668(7) 0.7055(3) 0.0245(8) Uani 1 1 d . . . . .
N4 N 0.40073(11) 0.6759(4) 0.6747(2) 0.0256(7) Uani 1 1 d . . . . .
N3 N 0.13498(13) 0.4916(6) 0.7845(2) 0.0373(9) Uani 1 1 d . . . . .
C1 C 0.19981(16) 0.4840(6) 0.6611(2) 0.0298(8) Uani 1 1 d D U . . .
C2A C 0.2046(5) 0.5338(17) 0.5765(6) 0.0278(13) Uani 0.5 1 d D U P A 1
H2A H 0.172039 0.564271 0.547634 0.033 Uiso 0.5 1 calc R U P A 1
C3A C 0.2532(3) 0.5369(14) 0.5402(5) 0.0259(12) Uani 0.5 1 d D U P A 1
H3A H 0.256760 0.605179 0.490241 0.031 Uiso 0.5 1 calc R U P A 1
C4A C 0.3018(5) 0.432(3) 0.5792(6) 0.0278(18) Uani 0.5 1 d D U P A 1
H4A H 0.329290 0.333999 0.557315 0.033 Uiso 0.5 1 calc R U P A 1
C2B C 0.2003(5) 0.5847(18) 0.5803(5) 0.0270(13) Uani 0.5 1 d D U P A 2
H2B H 0.177398 0.703340 0.559832 0.032 Uiso 0.5 1 calc R U P A 2
C3B C 0.2450(3) 0.4551(14) 0.5401(5) 0.0274(11) Uani 0.5 1 d D U P A 2
H3B H 0.239605 0.373392 0.492890 0.033 Uiso 0.5 1 calc R U P A 2
C4B C 0.2940(5) 0.465(3) 0.5772(6) 0.0297(19) Uani 0.5 1 d D U P A 2
H4B H 0.327066 0.438530 0.548806 0.036 Uiso 0.5 1 calc R U P A 2
C5 C 0.29731(15) 0.5153(5) 0.6614(2) 0.0258(8) Uani 1 1 d D U . . .
N5 N 0.36393(13) 0.5059(5) 0.7845(2) 0.0340(9) Uani 1 1 d . . . . .
C6 C 0.42184(15) 0.5594(7) 0.8026(3) 0.0348(10) Uani 1 1 d . . . . .
H6A H 0.443084 0.415515 0.811628 0.042 Uiso 1 1 calc R U . . .
H6AB H 0.424321 0.657744 0.849509 0.042 Uiso 1 1 calc R U . . .
C7 C 0.44334(16) 0.6841(8) 0.7338(3) 0.0410(11) Uani 1 1 d . . . . .
H7A H 0.451940 0.846661 0.747412 0.049 Uiso 1 1 calc R U . . .
H7AB H 0.477535 0.609187 0.714711 0.049 Uiso 1 1 calc R U . . .
C9 C 0.42069(16) 1.0505(6) 0.6145(3) 0.0355(10) Uani 1 1 d . . . . .
H9A H 0.415898 1.131963 0.565104 0.053 Uiso 1 1 calc R U . . .
H9B H 0.458723 1.070882 0.632807 0.053 Uiso 1 1 calc R U . . .
H9C H 0.394988 1.113909 0.653043 0.053 Uiso 1 1 calc R U . . .
C8 C 0.40916(14) 0.7979(6) 0.6033(2) 0.0272(8) Uani 1 1 d . . . . .
H8 H 0.373101 0.789896 0.575135 0.033 Uiso 1 1 calc R U . . .
C10 C 0.45060(17) 0.6874(7) 0.5506(3) 0.0387(10) Uani 1 1 d . . . . .
H10A H 0.487743 0.707497 0.572198 0.058 Uiso 1 1 calc R U . . .
H10B H 0.448787 0.760361 0.499306 0.058 Uiso 1 1 calc R U . . .
H10C H 0.442429 0.521925 0.545721 0.058 Uiso 1 1 calc R U . . .
C11 C 0.33262(15) 0.3737(7) 0.8391(3) 0.0365(10) Uani 1 1 d . . . . .
H11 H 0.294396 0.363552 0.817284 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3270(2) 0.4881(6) 0.9153(3) 0.0477(13) Uani 1 1 d . . . . .
H12A H 0.308506 0.637761 0.908740 0.072 Uiso 1 1 calc R U . . .
H12B H 0.363694 0.512409 0.937869 0.072 Uiso 1 1 calc R U . . .
H12C H 0.304986 0.390080 0.950016 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3524(3) 0.1230(7) 0.8489(4) 0.0695(18) Uani 1 1 d . . . . .
H13A H 0.349848 0.042055 0.799067 0.104 Uiso 1 1 calc R U . . .
H13B H 0.329176 0.044343 0.887321 0.104 Uiso 1 1 calc R U . . .
H13C H 0.390893 0.122652 0.866649 0.104 Uiso 1 1 calc R U . . .
C14 C 0.05518(17) 0.3089(8) 0.7326(3) 0.0404(11) Uani 1 1 d . . . . .
H14A H 0.047277 0.145411 0.745791 0.048 Uiso 1 1 calc R U . . .
H14B H 0.020873 0.382967 0.713648 0.048 Uiso 1 1 calc R U . . .
C15 C 0.07897(15) 0.4410(7) 0.8038(3) 0.0344(10) Uani 1 1 d . . . . .
H15A H 0.057993 0.585467 0.813189 0.041 Uiso 1 1 calc R U . . .
H15B H 0.077051 0.343709 0.851059 0.041 Uiso 1 1 calc R U . . .
C16 C 0.16938(15) 0.6283(7) 0.8387(2) 0.0319(9) Uani 1 1 d . . . . .
H16 H 0.207716 0.639390 0.817274 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1716(2) 0.5065(8) 0.9185(3) 0.0547(15) Uani 1 1 d . . . . .
H17A H 0.184931 0.347623 0.911790 0.082 Uiso 1 1 calc R U . . .
H17B H 0.134487 0.503624 0.941361 0.082 Uiso 1 1 calc R U . . .
H17C H 0.196695 0.591015 0.952907 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1468(2) 0.8665(7) 0.8489(4) 0.0563(15) Uani 1 1 d . . . . .
H18A H 0.139703 0.935457 0.797865 0.084 Uiso 1 1 calc R U . . .
H18B H 0.173573 0.961683 0.877119 0.084 Uiso 1 1 calc R U . . .
H18C H 0.112157 0.859008 0.878358 0.084 Uiso 1 1 calc R U . . .
C19 C 0.09329(16) 0.2002(6) 0.6009(2) 0.0283(9) Uani 1 1 d . . . . .
H19 H 0.128868 0.209147 0.571493 0.034 Uiso 1 1 calc R U . . .
C20 C 0.07799(17) -0.0580(6) 0.6146(3) 0.0357(10) Uani 1 1 d . . . . .
H20A H 0.074316 -0.136732 0.564508 0.053 Uiso 1 1 calc R U . . .
H20B H 0.042895 -0.067147 0.642878 0.053 Uiso 1 1 calc R U . . .
H20C H 0.107123 -0.132810 0.645110 0.053 Uiso 1 1 calc R U . . .
C21 C 0.04650(17) 0.3104(7) 0.5519(3) 0.0393(11) Uani 1 1 d . . . . .
H21A H 0.037934 0.209622 0.507783 0.059 Uiso 1 1 calc R U . . .
H21B H 0.058544 0.461992 0.532783 0.059 Uiso 1 1 calc R U . . .
H21C H 0.013436 0.329363 0.584176 0.059 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
K1A N1 2.751(4) 1_565 ?
K1A N1 3.042(4) . ?
K1A C5 3.057(4) 1_565 ?
K1A C1 3.077(4) 1_565 ?
K1A C5 3.144(4) . ?
K1A C4A 3.283(18) 1_565 ?
K1A C1 3.478(4) . ?
K1A B2 3.508(5) . ?
K1A C13 3.520(7) 1_565 ?
K1A B1 3.579(5) 1_565 ?
K1B N1 2.783(4) . ?
K1B C2B 2.946(11) . ?
K1B C5 2.971(4) . ?
K1B C1 3.011(4) . ?
K1B N1 3.074(4) 1_565 ?
K1B C1 3.134(4) 1_565 ?
K1B C5 3.417(4) 1_565 ?
K1B C4B 3.532(19) 1_565 ?
K1B B1 3.552(5) 1_565 ?
N1 C5 1.325(5) . ?
N1 C1 1.390(4) . ?
B1 N3 1.431(6) . ?
B1 N2 1.453(4) . ?
B1 C1 1.488(6) . ?
N2 C14 1.453(6) . ?
N2 C19 1.479(4) . ?
B2 N4 1.406(5) . ?
B2 N5 1.428(5) . ?
B2 C5 1.589(5) . ?
N4 C8 1.433(5) . ?
N4 C7 1.451(4) . ?
N3 C15 1.426(5) . ?
N3 C16 1.479(5) . ?
C1 C2A 1.489(10) . ?
C1 C2B 1.509(10) . ?
C2A C3A 1.332(12) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.485(12) . ?
C3A H3A 0.9500 . ?
C4A C5 1.500(10) . ?
C4A H4A 0.9500 . ?
C2B C3B 1.486(12) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.348(12) . ?
C3B H3B 0.9500 . ?
C4B C5 1.482(11) . ?
C4B H4B 0.9500 . ?
N5 C11 1.428(5) . ?
N5 C6 1.469(4) . ?
C6 C7 1.481(6) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C9 C8 1.499(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C10 1.496(6) . ?
C8 H8 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.478(7) . ?
C11 C13 1.535(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.556(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.492(5) . ?
C16 C17 1.546(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.550(5) . ?
C19 C20 1.555(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 K1A N1 171.8(2) 1_565 . ?
N1 K1A C5 25.68(11) 1_565 1_565 ?
N1 K1A C5 162.05(18) . 1_565 ?
N1 K1A C1 26.85(9) 1_565 1_565 ?
N1 K1A C1 146.74(16) . 1_565 ?
C5 K1A C1 45.38(7) 1_565 1_565 ?
N1 K1A C5 163.05(19) 1_565 . ?
N1 K1A C5 24.67(10) . . ?
C5 K1A C5 137.45(19) 1_565 . ?
C1 K1A C5 155.06(10) 1_565 . ?
N1 K1A C4A 47.0(2) 1_565 1_565 ?
N1 K1A C4A 138.4(2) . 1_565 ?
C5 K1A C4A 27.1(2) 1_565 1_565 ?
C1 K1A C4A 53.3(2) 1_565 1_565 ?
C5 K1A C4A 117.0(2) . 1_565 ?
N1 K1A C1 150.14(16) 1_565 . ?
N1 K1A C1 23.41(8) . . ?
C5 K1A C1 157.41(10) 1_565 . ?
C1 K1A C1 123.52(14) 1_565 . ?
C5 K1A C1 41.49(6) . . ?
C4A K1A C1 131.6(2) 1_565 . ?
N1 K1A B2 142.82(17) 1_565 . ?
N1 K1A B2 44.94(11) . . ?
C5 K1A B2 120.31(14) 1_565 . ?
C1 K1A B2 164.05(16) 1_565 . ?
C5 K1A B2 26.94(9) . . ?
C4A K1A B2 110.8(2) 1_565 . ?
C1 K1A B2 66.51(9) . . ?
N1 K1A C13 82.53(11) 1_565 1_565 ?
N1 K1A C13 101.15(11) . 1_565 ?
C5 K1A C13 78.27(12) 1_565 1_565 ?
C1 K1A C13 107.80(12) 1_565 1_565 ?
C5 K1A C13 95.92(12) . 1_565 ?
C4A K1A C13 97.7(2) 1_565 1_565 ?
C1 K1A C13 122.85(12) . 1_565 ?
B2 K1A C13 70.46(11) . 1_565 ?
N1 K1A B1 43.89(12) 1_565 1_565 ?
N1 K1A B1 128.09(16) . 1_565 ?
C5 K1A B1 67.47(11) 1_565 1_565 ?
C1 K1A B1 24.36(11) 1_565 1_565 ?
C5 K1A B1 148.76(12) . 1_565 ?
C4A K1A B1 77.5(2) 1_565 1_565 ?
C1 K1A B1 107.67(12) . 1_565 ?
B2 K1A B1 171.59(15) . 1_565 ?
C13 K1A B1 109.90(11) 1_565 1_565 ?
N1 K1B C2B 50.3(2) . . ?
N1 K1B C5 26.36(11) . . ?
C2B K1B C5 55.6(2) . . ?
N1 K1B C1 27.40(9) . . ?
C2B K1B C1 29.3(2) . . ?
C5 K1B C1 46.59(7) . . ?
N1 K1B N1 161.13(10) . 1_565 ?
C5 K1B N1 149.38(16) . 1_565 ?
C1 K1B N1 163.50(17) . 1_565 ?
N1 K1B C1 164.40(18) . 1_565 ?
C5 K1B C1 168.38(14) . 1_565 ?
C1 K1B C1 140.19(16) . 1_565 ?
N1 K1B C1 25.85(9) 1_565 1_565 ?
N1 K1B C5 152.45(16) . 1_565 ?
C5 K1B C5 129.37(15) . 1_565 ?
C1 K1B C5 171.18(11) . 1_565 ?
N1 K1B C5 22.77(9) 1_565 1_565 ?
C1 K1B C5 42.07(7) 1_565 1_565 ?
N1 K1B C4B 147.4(2) . 1_565 ?
C5 K1B C4B 121.3(2) . 1_565 ?
C1 K1B C4B 147.0(2) . 1_565 ?
N1 K1B C4B 41.4(2) 1_565 1_565 ?
C1 K1B C4B 47.3(2) 1_565 1_565 ?
C5 K1B C4B 24.55(19) 1_565 1_565 ?
N1 K1B B1 139.94(16) . 1_565 ?
C5 K1B B1 166.11(14) . 1_565 ?
C1 K1B B1 120.28(14) . 1_565 ?
N1 K1B B1 43.36(11) 1_565 1_565 ?
C1 K1B B1 24.71(10) 1_565 1_565 ?
C5 K1B B1 64.32(10) 1_565 1_565 ?
C5 N1 C1 121.26(16) . . ?
C5 N1 K1A 90.2(3) . 1_545 ?
C1 N1 K1A 89.8(2) . 1_545 ?
C5 N1 K1B 84.8(2) . . ?
C1 N1 K1B 85.4(2) . . ?
C5 N1 K1A 82.0(2) . . ?
C1 N1 K1A 96.2(2) . . ?
K1A N1 K1A 171.8(2) 1_545 . ?
C5 N1 K1B 93.3(2) . 1_545 ?
C1 N1 K1B 79.5(2) . 1_545 ?
K1A N1 K1B 10.58(6) 1_545 1_545 ?
K1A N1 K1B 170.87(8) . 1_545 ?
N3 B1 N2 104.7(4) . . ?
N3 B1 C1 129.7(3) . . ?
N2 B1 C1 125.5(4) . . ?
N3 B1 K1B 117.0(2) . 1_545 ?
N2 B1 K1B 97.7(2) . 1_545 ?
C1 B1 K1B 61.7(2) . 1_545 ?
N3 B1 K1A 110.8(2) . 1_545 ?
N2 B1 K1A 107.4(2) . 1_545 ?
C1 B1 K1A 58.57(19) . 1_545 ?
C14 N2 B1 112.6(3) . . ?
C14 N2 C19 119.1(3) . . ?
B1 N2 C19 127.4(4) . . ?
N4 B2 N5 109.2(3) . . ?
N4 B2 C5 126.8(3) . . ?
N5 B2 C5 124.0(4) . . ?
N4 B2 K1A 100.4(2) . . ?
N5 B2 K1A 109.9(3) . . ?
C5 B2 K1A 63.65(18) . . ?
B2 N4 C8 131.3(3) . . ?
B2 N4 C7 109.0(3) . . ?
C8 N4 C7 119.1(3) . . ?
C15 N3 B1 113.0(3) . . ?
C15 N3 C16 119.9(4) . . ?
B1 N3 C16 126.1(3) . . ?
N1 C1 B1 119.6(3) . . ?
N1 C1 C2A 113.0(6) . . ?
B1 C1 C2A 127.3(6) . . ?
N1 C1 C2B 114.5(6) . . ?
B1 C1 C2B 123.6(5) . . ?
N1 C1 K1B 67.2(2) . . ?
B1 C1 K1B 114.5(3) . . ?
C2B C1 K1B 72.9(5) . . ?
N1 C1 K1A 63.4(2) . 1_545 ?
B1 C1 K1A 97.1(2) . 1_545 ?
C2A C1 K1A 109.1(4) . 1_545 ?
N1 C1 K1B 74.6(2) . 1_545 ?
B1 C1 K1B 93.5(2) . 1_545 ?
C2A C1 K1B 103.2(4) . 1_545 ?
K1A C1 K1B 11.52(5) 1_545 1_545 ?
N1 C1 K1A 60.4(2) . . ?
B1 C1 K1A 114.3(2) . . ?
C2A C1 K1A 88.2(5) . . ?
K1A C1 K1A 123.51(14) 1_545 . ?
C3A C2A C1 122.1(9) . . ?
C3A C2A H2A 118.9 . . ?
C1 C2A H2A 118.9 . . ?
C2A C3A C4A 118.7(10) . . ?
C2A C3A H3A 120.7 . . ?
C4A C3A H3A 120.7 . . ?
C3A C4A C5 103.8(8) . . ?
C3A C4A K1A 108.7(9) . 1_545 ?
C5 C4A K1A 68.0(6) . 1_545 ?
C3A C4A H4A 128.1 . . ?
C5 C4A H4A 128.1 . . ?
K1A C4A H4A 92.5 1_545 . ?
C3B C2B C1 103.9(8) . . ?
C3B C2B K1B 113.0(7) . . ?
C1 C2B K1B 77.7(4) . . ?
C3B C2B H2B 128.0 . . ?
C1 C2B H2B 128.0 . . ?
K1B C2B H2B 81.7 . . ?
C4B C3B C2B 113.5(9) . . ?
C4B C3B H3B 123.3 . . ?
C2B C3B H3B 123.3 . . ?
C3B C4B C5 121.4(10) . . ?
C5 C4B K1B 73.4(7) . 1_545 ?
C3B C4B H4B 119.3 . . ?
C5 C4B H4B 119.3 . . ?
K1B C4B H4B 114.6 1_545 . ?
N1 C5 C4B 115.3(6) . . ?
N1 C5 C4A 120.6(6) . . ?
N1 C5 B2 121.0(3) . . ?
C4B C5 B2 123.5(6) . . ?
C4A C5 B2 116.7(6) . . ?
N1 C5 K1B 68.9(2) . . ?
C4B C5 K1B 103.0(6) . . ?
B2 C5 K1B 100.6(2) . . ?
N1 C5 K1A 64.1(2) . 1_545 ?
C4A C5 K1A 84.9(7) . 1_545 ?
B2 C5 K1A 110.1(2) . 1_545 ?
N1 C5 K1A 73.4(2) . . ?
C4A C5 K1A 120.4(6) . . ?
B2 C5 K1A 89.4(2) . . ?
K1A C5 K1A 137.45(19) 1_545 . ?
N1 C5 K1B 63.9(2) . 1_545 ?
C4A C5 K1B 78.1(7) . 1_545 ?
B2 C5 K1B 118.5(2) . 1_545 ?
K1A C5 K1B 9.08(6) 1_545 1_545 ?
K1A C5 K1B 136.58(15) . 1_545 ?
C11 N5 B2 131.8(3) . . ?
C11 N5 C6 118.6(3) . . ?
B2 N5 C6 108.5(3) . . ?
N5 C6 C7 105.5(3) . . ?
N5 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
N5 C6 H6AB 110.6 . . ?
C7 C6 H6AB 110.6 . . ?
H6A C6 H6AB 108.8 . . ?
N4 C7 C6 107.2(3) . . ?
N4 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
N4 C7 H7AB 110.3 . . ?
C6 C7 H7AB 110.3 . . ?
H7A C7 H7AB 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C8 C10 114.0(3) . . ?
N4 C8 C9 113.2(3) . . ?
C10 C8 C9 111.7(3) . . ?
N4 C8 H8 105.7 . . ?
C10 C8 H8 105.7 . . ?
C9 C8 H8 105.7 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 113.2(3) . . ?
N5 C11 C13 114.3(4) . . ?
C12 C11 C13 110.6(4) . . ?
N5 C11 H11 106.0 . . ?
C12 C11 H11 106.0 . . ?
C13 C11 H11 106.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 K1A 82.5(3) . 1_545 ?
C11 C13 H13A 109.5 . . ?
K1A C13 H13A 39.5 1_545 . ?
C11 C13 H13B 109.5 . . ?
K1A C13 H13B 93.2 1_545 . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
K1A C13 H13C 147.9 1_545 . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 103.5(3) . . ?
N2 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
N2 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
N3 C15 C14 105.6(4) . . ?
N3 C15 H15A 110.6 . . ?
C14 C15 H15A 110.6 . . ?
N3 C15 H15B 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
N3 C16 C18 111.1(3) . . ?
N3 C16 C17 109.7(3) . . ?
C18 C16 C17 109.1(4) . . ?
N3 C16 H16 108.9 . . ?
C18 C16 H16 108.9 . . ?
C17 C16 H16 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C21 109.9(3) . . ?
N2 C19 C20 111.2(3) . . ?
C21 C19 C20 107.6(3) . . ?
N2 C19 H19 109.4 . . ?
C21 C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.048

