# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CoBr4_tpa2
_database_code_depnum_ccdc_archive 'CCDC 2087968'
loop_
_audit_author_name
_audit_author_address
'Jerome Lhoste'
;IMMM
France
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-04 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         ?
_chemical_formula_sum            'C24 H42 Br4 Co N2'
_chemical_formula_weight         737.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   33.179(7)
_cell_length_b                   14.251(3)
_cell_length_c                   15.092(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.281(5)
_cell_angle_gamma                90
_cell_volume                     6693(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    591
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      20.3

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            white
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             2936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            54314
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7670
_reflns_number_gt                4072
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+13.5867P] 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         7670
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
Co1 Co 0.87181(2) 0.74661(5) 0.40124(5) 0.0547(2) Uani 1 1 d . . . . .
Br1 Br 0.92105(2) 0.66100(4) 0.34313(4) 0.07237(19) Uani 1 1 d . . . . .
Br2 Br 0.80904(2) 0.80317(5) 0.27453(4) 0.0822(2) Uani 1 1 d . . . . .
Br3 Br 0.90868(2) 0.87700(4) 0.49744(5) 0.0834(2) Uani 1 1 d . . . . .
Br4 Br 0.84604(2) 0.64364(5) 0.49597(5) 0.0847(2) Uani 1 1 d . . . . .
N1 N 0.500000 0.4088(4) 0.250000 0.0501(13) Uani 1 2 d S T P . .
C1 C 0.49200(16) 0.3460(3) 0.1647(3) 0.0544(12) Uani 1 1 d . . . . .
H1A H 0.516023 0.303014 0.177629 0.065 Uiso 1 1 calc R U . . .
H1B H 0.466567 0.308716 0.157147 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4860(2) 0.3945(4) 0.0724(3) 0.0710(15) Uani 1 1 d . . . . .
H2A H 0.511963 0.428499 0.077015 0.085 Uiso 1 1 calc R U . . .
H2B H 0.462669 0.439344 0.059143 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4759(2) 0.3238(5) -0.0075(4) 0.0842(18) Uani 1 1 d . . . . .
H3A H 0.498706 0.278429 0.006447 0.126 Uiso 1 1 calc R U . . .
H3B H 0.473361 0.355640 -0.065240 0.126 Uiso 1 1 calc R U . . .
H3C H 0.449423 0.292485 -0.014224 0.126 Uiso 1 1 calc R U . . .
C4 C 0.53847(15) 0.4719(3) 0.2626(4) 0.0580(13) Uani 1 1 d . . . . .
H4A H 0.531758 0.512540 0.207823 0.070 Uiso 1 1 calc R U . . .
H4B H 0.542451 0.511563 0.317159 0.070 Uiso 1 1 calc R U . . .
C5 C 0.58072(17) 0.4229(4) 0.2754(4) 0.0767(16) Uani 1 1 d . . . . .
H5A H 0.590006 0.388214 0.334338 0.092 Uiso 1 1 calc R U . . .
H5B H 0.576865 0.378639 0.224217 0.092 Uiso 1 1 calc R U . . .
C6 C 0.61424(19) 0.4936(5) 0.2762(5) 0.099(2) Uani 1 1 d . . . . .
H6A H 0.605057 0.527463 0.217550 0.148 Uiso 1 1 calc R U . . .
H6B H 0.640811 0.462004 0.283955 0.148 Uiso 1 1 calc R U . . .
H6C H 0.618340 0.536607 0.327497 0.148 Uiso 1 1 calc R U . . .
N2 N 0.75370(12) 0.4869(3) 0.5945(2) 0.0472(9) Uani 1 1 d . . . . .
C7 C 0.77817(18) 0.5552(3) 0.6702(3) 0.0626(13) Uani 1 1 d . . . . .
H7A H 0.803217 0.576172 0.656553 0.075 Uiso 1 1 calc R U . . .
H7B H 0.760125 0.609653 0.666575 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7929(2) 0.5186(5) 0.7699(4) 0.0889(19) Uani 1 1 d . . . . .
H8A H 0.810133 0.462633 0.774345 0.107 Uiso 1 1 calc R U . . .
H8B H 0.768098 0.501693 0.786483 0.107 Uiso 1 1 calc R U . . .
C9 C 0.8190(3) 0.5916(6) 0.8380(5) 0.144(4) Uani 1 1 d . . . . .
H9A H 0.841842 0.613057 0.817688 0.216 Uiso 1 1 calc R U . . .
H9B H 0.830964 0.564580 0.899904 0.216 Uiso 1 1 calc R U . . .
H9C H 0.800902 0.643531 0.839726 0.216 Uiso 1 1 calc R U . . .
C10 C 0.78013(18) 0.3982(3) 0.5980(4) 0.0659(14) Uani 1 1 d . . . . .
H10A H 0.779413 0.360336 0.650821 0.079 Uiso 1 1 calc R U . . .
H10B H 0.766144 0.362461 0.540865 0.079 Uiso 1 1 calc R U . . .
C11 C 0.82613(18) 0.4121(4) 0.6073(4) 0.0729(15) Uani 1 1 d . . . . .
H11A H 0.842272 0.433815 0.670639 0.088 Uiso 1 1 calc R U . . .
H11B H 0.827906 0.460018 0.563130 0.088 Uiso 1 1 calc R U . . .
C12 C 0.8457(2) 0.3228(4) 0.5882(4) 0.0824(18) Uani 1 1 d . . . . .
H12A H 0.841967 0.274012 0.628618 0.124 Uiso 1 1 calc R U . . .
H12B H 0.875760 0.332251 0.600428 0.124 Uiso 1 1 calc R U . . .
H12C H 0.831762 0.304927 0.523400 0.124 Uiso 1 1 calc R U . . .
C13 C 0.74434(15) 0.5315(3) 0.4984(3) 0.0536(12) Uani 1 1 d . . . . .
H13A H 0.771580 0.545987 0.491053 0.064 Uiso 1 1 calc R U . . .
H13B H 0.730011 0.485244 0.450808 0.064 Uiso 1 1 calc R U . . .
C14 C 0.71757(18) 0.6190(4) 0.4779(4) 0.0695(15) Uani 1 1 d . . . . .
H14A H 0.731212 0.666481 0.524699 0.083 Uiso 1 1 calc R U . . .
H14B H 0.689512 0.605540 0.481468 0.083 Uiso 1 1 calc R U . . .
C15 C 0.71252(19) 0.6552(4) 0.3803(4) 0.0793(17) Uani 1 1 d . . . . .
H15A H 0.740374 0.664896 0.375836 0.119 Uiso 1 1 calc R U . . .
H15B H 0.697080 0.713507 0.369538 0.119 Uiso 1 1 calc R U . . .
H15C H 0.696894 0.610162 0.333798 0.119 Uiso 1 1 calc R U . . .
C16 C 0.71279(18) 0.4598(4) 0.6103(4) 0.0695(15) Uani 1 1 d . . . . .
H16A H 0.720558 0.430011 0.671785 0.083 Uiso 1 1 calc R U . . .
H16B H 0.697368 0.516932 0.613063 0.083 Uiso 1 1 calc R U . . .
C17 C 0.6830(2) 0.3970(5) 0.5405(5) 0.102(2) Uani 1 1 d . . . . .
H17A H 0.698228 0.340842 0.533687 0.122 Uiso 1 1 calc R U . . .
H17B H 0.672327 0.428167 0.479694 0.122 Uiso 1 1 calc R U . . .
C18 C 0.6451(2) 0.3697(4) 0.5715(5) 0.098(2) Uani 1 1 d . . . . .
H18A H 0.655734 0.339008 0.631848 0.147 Uiso 1 1 calc R U . . .
H18B H 0.626350 0.327840 0.525749 0.147 Uiso 1 1 calc R U . . .
H18C H 0.629533 0.425077 0.576307 0.147 Uiso 1 1 calc R U . . .
N3 N 1.000000 0.5822(4) 0.750000 0.0551(14) Uani 1 2 d S T P . .
C19 C 0.9882(3) 0.5424(8) 0.6505(8) 0.063(3) Uiso 0.5 1 d . . P . .
C20 C 0.9512(4) 0.4687(8) 0.6257(9) 0.074(3) Uiso 0.5 1 d . . P . .
C21 C 0.9425(2) 0.4372(5) 0.5235(5) 0.107(2) Uani 1 1 d . . . . .
C22 C 0.9632(4) 0.6203(9) 0.7770(9) 0.079(3) Uiso 0.5 1 d . . P . .
C23 C 0.9405(6) 0.7047(14) 0.7204(13) 0.129(6) Uiso 0.5 1 d . . P . .
C24 C 0.9004(2) 0.7293(6) 0.7458(6) 0.121(3) Uani 1 1 d . . . . .
C19B C 0.9790(4) 0.5001(9) 0.6814(9) 0.078(3) Uiso 0.5 1 d . . P . .
C20B C 0.9572(4) 0.5258(11) 0.5795(10) 0.096(4) Uiso 0.5 1 d . . P . .
C22B C 0.9660(4) 0.6619(9) 0.7360(9) 0.071(3) Uiso 0.5 1 d . . P . .
C23B C 0.9252(5) 0.6383(10) 0.7505(10) 0.096(4) Uiso 0.5 1 d . . P . .


_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
Co1 Br4 2.4034(9) . ?
Co1 Br3 2.4137(9) . ?
Co1 Br2 2.4255(10) . ?
Co1 Br1 2.4330(9) . ?
N1 C1 1.514(5) . ?
N1 C1 1.514(5) 2_655 ?
N1 C4 1.518(5) . ?
N1 C4 1.518(5) 2_655 ?
C1 C2 1.504(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.517(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.517(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.498(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N2 C7 1.506(6) . ?
N2 C16 1.508(6) . ?
N2 C13 1.513(6) . ?
N2 C10 1.529(6) . ?
C7 C8 1.505(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.507(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.496(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.501(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.499(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.514(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.471(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.537(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N3 C22 1.517(13) 2_756 ?
N3 C22 1.517(13) . ?
N3 C19 1.523(11) . ?
N3 C19 1.523(11) 2_756 ?
N3 C19B 1.558(14) . ?
N3 C19B 1.558(14) 2_756 ?
N3 C22B 1.564(14) . ?
N3 C22B 1.564(14) 2_756 ?
C19 C20 1.559(17) . ?
C20 C21 1.535(13) . ?
C21 C20B 1.505(16) . ?
C22 C23 1.51(2) . ?
C23 C24 1.55(2) . ?
C24 C23B 1.526(16) . ?
C19B C20B 1.500(19) . ?
C22B C23B 1.48(2) . ?

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
Br4 Co1 Br3 108.83(4) . . ?
Br4 Co1 Br2 106.66(4) . . ?
Br3 Co1 Br2 109.64(4) . . ?
Br4 Co1 Br1 109.27(4) . . ?
Br3 Co1 Br1 109.83(3) . . ?
Br2 Co1 Br1 112.51(3) . . ?
C1 N1 C1 107.5(5) . 2_655 ?
C1 N1 C4 110.4(3) . . ?
C1 N1 C4 110.6(3) 2_655 . ?
C1 N1 C4 110.6(3) . 2_655 ?
C1 N1 C4 110.4(3) 2_655 2_655 ?
C4 N1 C4 107.4(5) . 2_655 ?
C2 C1 N1 116.3(4) . . ?
C2 C1 H1A 108.2 . . ?
N1 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
N1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 110.7(5) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 116.3(4) . . ?
C5 C4 H4A 108.2 . . ?
N1 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
N1 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 110.0(5) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 N2 C16 108.9(4) . . ?
C7 N2 C13 109.5(3) . . ?
C16 N2 C13 111.3(4) . . ?
C7 N2 C10 110.8(4) . . ?
C16 N2 C10 108.6(4) . . ?
C13 N2 C10 107.8(3) . . ?
C8 C7 N2 115.9(4) . . ?
C8 C7 H7A 108.3 . . ?
N2 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C9 110.7(5) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
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 . . ?
C11 C10 N2 116.6(4) . . ?
C11 C10 H10A 108.1 . . ?
N2 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
N2 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 C11 C12 111.3(5) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
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 . . ?
C14 C13 N2 117.2(4) . . ?
C14 C13 H13A 108.0 . . ?
N2 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
N2 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 C15 110.0(5) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.4(4) . . ?
C17 C16 H16A 108.0 . . ?
N2 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
N2 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
C16 C17 C18 110.7(5) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 N3 C22 138.0(11) 2_756 . ?
C22 N3 C19 79.9(7) 2_756 . ?
C22 N3 C19 116.3(6) . . ?
C22 N3 C19 116.3(6) 2_756 2_756 ?
C22 N3 C19 79.9(7) . 2_756 ?
C19 N3 C19 136.3(10) . 2_756 ?
C22 N3 C19B 107.9(7) 2_756 . ?
C22 N3 C19B 103.4(7) . . ?
C19 N3 C19B 106.2(8) 2_756 . ?
C22 N3 C19B 103.4(7) 2_756 2_756 ?
C22 N3 C19B 107.9(7) . 2_756 ?
C19 N3 C19B 106.2(8) . 2_756 ?
C19B N3 C19B 82.6(10) . 2_756 ?
C22 N3 C22B 108.3(8) 2_756 . ?
C19 N3 C22B 102.1(6) . . ?
C19 N3 C22B 109.3(6) 2_756 . ?
C19B N3 C22B 108.7(6) . . ?
C19B N3 C22B 140.5(7) 2_756 . ?
C22 N3 C22B 108.3(8) . 2_756 ?
C19 N3 C22B 109.3(6) . 2_756 ?
C19 N3 C22B 102.1(6) 2_756 2_756 ?
C19B N3 C22B 140.5(7) . 2_756 ?
C19B N3 C22B 108.7(6) 2_756 2_756 ?
C22B N3 C22B 86.8(10) . 2_756 ?
C19B C19 C20B 89.4(15) . . ?
C19B C19 N3 75.6(12) . . ?
C20B C19 N3 141.7(11) . . ?
C20B C19 C20 46.1(8) . . ?
N3 C19 C20 113.6(9) . . ?
C19B C19 C22 117.8(14) . 2_756 ?
C20B C19 C22 151.8(12) . 2_756 ?
N3 C19 C22 49.9(5) . 2_756 ?
C20 C19 C22 161.3(10) . 2_756 ?
C19B C20 C20B 84.3(13) . . ?
C19B C20 C21 134.5(13) . . ?
C20B C20 C21 66.7(10) . . ?
C20B C20 C19 51.2(9) . . ?
C21 C20 C19 107.3(9) . . ?
C22B C22 C23B 88.7(16) . . ?
C23B C22 C23 52.4(10) . . ?
C22B C22 N3 76.2(14) . . ?
C23B C22 N3 146.2(13) . . ?
C23 C22 N3 114.9(13) . . ?
C22B C22 C19 120.4(16) . 2_756 ?
C23B C22 C19 150.4(14) . 2_756 ?
C23 C22 C19 156.9(13) . 2_756 ?
N3 C22 C19 50.2(5) . 2_756 ?
C22B C23 C23B 82.4(18) . . ?
C23B C23 C22 51.0(11) . . ?
C22B C23 C24 144(2) . . ?
C23B C23 C24 65.4(12) . . ?
C22 C23 C24 109.9(14) . . ?
C23B C24 C23 47.3(8) . . ?
C19 C19B C20 103.1(16) . . ?
C19 C19B C20B 54.7(12) . . ?
C20 C19B C20B 48.7(9) . . ?
C19 C19B N3 71.3(12) . . ?
C20 C19B N3 150.9(13) . . ?
C20B C19B N3 116.3(11) . . ?
C20 C20B C19 82.7(13) . . ?
C20 C20B C19B 47.1(9) . . ?
C20 C20B C21 69.5(11) . . ?
C19 C20B C21 131.6(13) . . ?
C19B C20B C21 108.5(11) . . ?
C22 C22B C23 107(2) . . ?
C22 C22B C23B 54.6(12) . . ?
C23 C22B C23B 55.6(13) . . ?
C22 C22B N3 70.4(13) . . ?
C23 C22B N3 170.0(17) . . ?
C23B C22B N3 117.9(11) . . ?
C22 C23B C23 76.6(14) . . ?
C22 C23B C24 132.8(14) . . ?
C23 C23B C24 67.4(13) . . ?
C22B C23B C24 107.8(11) . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.076

