# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2002343'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H50 Co N10, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C62 H53 Cl2 Co N11 O8'
_chemical_formula_weight         1209.98

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   18.9408(10)
_cell_length_b                   9.9747(4)
_cell_length_c                   33.4503(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.379(5)
_cell_angle_gamma                90
_cell_volume                     6252.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    3277
_cell_measurement_theta_min      4.5830
_cell_measurement_theta_max      75.6830

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             2508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.05
_exptl_absorpt_coefficient_mu    3.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.66241
_exptl_absorpt_correction_T_max  0.68394
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            5627
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_full        67.497
_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             5627
_reflns_number_gt                4159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+18.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5627
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2452
_refine_ls_wR_factor_gt          0.2310
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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
Co2 Co 0.2500 0.32683(12) 0.5000 0.0372(3) Uani 1 2 d S T P . .
Cl63 Cl 0.57782(9) 0.29729(18) 0.57442(7) 0.0773(6) Uani 1 1 d . . . . .
N1 N 0.1987(2) 0.4765(4) 0.46130(13) 0.0397(9) Uani 1 1 d . . . . .
N3 N 0.1433(2) 0.3066(4) 0.50634(12) 0.0404(9) Uani 1 1 d . . . . .
N4 N 0.2503(2) 0.1929(4) 0.54918(12) 0.0381(9) Uani 1 1 d . . . . .
N7 N 0.1275(2) 0.2080(5) 0.53122(13) 0.0428(10) Uani 1 1 d . . . . .
N39 N 0.5585(3) -0.1482(5) 0.69872(13) 0.0503(11) Uani 1 1 d . . . . .
O64 O 0.6458(2) 0.2703(5) 0.59503(17) 0.0747(14) Uani 1 1 d . . . . .
C5 C 0.1263(3) 0.4780(5) 0.45945(16) 0.0409(11) Uani 1 1 d . . . . .
C26 C 0.2379(3) -0.0021(5) 0.60541(16) 0.0424(12) Uani 1 1 d . . . . .
H26 H 0.2333 -0.0694 0.6241 0.051 Uiso 1 1 calc R U . . .
O65 O 0.5780(3) 0.4024(6) 0.54710(18) 0.0909(18) Uani 1 1 d . . . . .
C30 C 0.4383(3) 0.0010(5) 0.61274(15) 0.0409(11) Uani 1 1 d . . . . .
H30 H 0.4416 0.0374 0.5875 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1850(3) 0.1481(5) 0.55493(15) 0.0396(11) Uani 1 1 d . . . . .
C33 C 0.4994(3) -0.0447(6) 0.63647(15) 0.0439(12) Uani 1 1 d . . . . .
H33 H 0.5431 -0.0373 0.6271 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3060(3) 0.0457(5) 0.60151(15) 0.0391(11) Uani 1 1 d . . . . .
C10 C 0.3080(3) 0.1435(5) 0.57237(14) 0.0399(11) Uani 1 1 d . . . . .
H10 H 0.3523 0.1771 0.5686 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3715(3) -0.0063(5) 0.62583(15) 0.0392(11) Uani 1 1 d . . . . .
C6 C 0.2290(3) 0.5593(5) 0.43694(15) 0.0438(12) Uani 1 1 d . . . . .
H6 H 0.2783 0.5587 0.4381 0.053 Uiso 1 1 calc R U . . .
C40 C 0.5629(3) -0.1340(6) 0.74095(16) 0.0460(12) Uani 1 1 d . . . . .
O66 O 0.5409(3) 0.1846(6) 0.5615(2) 0.109(2) Uani 1 1 d . . . . .
C8 C 0.0978(3) 0.3819(5) 0.48546(16) 0.0448(12) Uani 1 1 d . . . . .
H8 H 0.0492 0.3756 0.4868 0.054 Uiso 1 1 calc R U . . .
C34 C 0.4304(3) -0.1100(6) 0.68739(16) 0.0490(13) Uani 1 1 d . . . . .
H34 H 0.4270 -0.1492 0.7123 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4964(3) -0.1014(6) 0.67392(16) 0.0447(12) Uani 1 1 d . . . . .
C41 C 0.6152(3) -0.2103(6) 0.68176(16) 0.0463(13) Uani 1 1 d . . . . .
C16 C 0.1780(3) 0.0474(5) 0.58254(16) 0.0430(12) Uani 1 1 d . . . . .
H16 H 0.1332 0.0140 0.5855 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1157(3) 0.6469(6) 0.40811(18) 0.0517(14) Uani 1 1 d . . . . .
H19 H 0.0881 0.7042 0.3903 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3695(3) -0.0605(6) 0.66397(16) 0.0465(12) Uani 1 1 d . . . . .
H31 H 0.3263 -0.0635 0.6740 0.056 Uiso 1 1 calc R U . . .
C42 C 0.5632(3) -0.2432(6) 0.76614(17) 0.0525(14) Uani 1 1 d . . . . .
H42 H 0.5645 -0.3288 0.7553 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0836(3) 0.5612(6) 0.43307(18) 0.0506(13) Uani 1 1 d . . . . .
H12 H 0.0342 0.5601 0.4320 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6016(3) -0.2942(6) 0.64885(17) 0.0501(13) Uani 1 1 d . . . . .
H44 H 0.5548 -0.3105 0.6371 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1889(3) 0.6451(6) 0.41030(18) 0.0514(14) Uani 1 1 d . . . . .
H13 H 0.2112 0.7016 0.3939 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0531(3) 0.1713(7) 0.53378(19) 0.0550(15) Uani 1 1 d . . . . .
H14A H 0.0360 0.2235 0.5545 0.082 Uiso 1 1 calc R U . . .
H14B H 0.0506 0.0778 0.5402 0.082 Uiso 1 1 calc R U . . .
H14C H 0.0241 0.1886 0.5083 0.082 Uiso 1 1 calc R U . . .
C51 C 0.6580(4) -0.3551(6) 0.63301(18) 0.0563(15) Uani 1 1 d . . . . .
H51 H 0.6488 -0.4103 0.6105 0.068 Uiso 1 1 calc R U . . .
C58 C 0.7269(4) -0.3333(8) 0.6508(2) 0.0642(18) Uani 1 1 d . . . . .
H58 H 0.7642 -0.3745 0.6403 0.077 Uiso 1 1 calc R U . . .
C45 C 0.6853(3) -0.1898(7) 0.6996(2) 0.0618(16) Uani 1 1 d . . . . .
H45 H 0.6952 -0.1349 0.7221 0.074 Uiso 1 1 calc R U . . .
C47 C 0.5615(4) -0.2293(7) 0.80707(19) 0.0588(16) Uani 1 1 d . . . . .
H47 H 0.5602 -0.3047 0.8233 0.071 Uiso 1 1 calc R U . . .
C55 C 0.5617(4) -0.1047(7) 0.82355(18) 0.0604(16) Uani 1 1 d . . . . .
H55 H 0.5607 -0.0944 0.8511 0.072 Uiso 1 1 calc R U . . .
C53 C 0.7409(4) -0.2522(9) 0.6834(2) 0.072(2) Uani 1 1 d . . . . .
H53 H 0.7879 -0.2379 0.6951 0.086 Uiso 1 1 calc R U . . .
C48 C 0.5635(6) 0.0049(7) 0.7994(2) 0.089(3) Uani 1 1 d . . . . .
H48 H 0.5641 0.0902 0.8107 0.106 Uiso 1 1 calc R U . . .
C43 C 0.5643(5) -0.0087(7) 0.7582(2) 0.077(2) Uani 1 1 d . . . . .
H43 H 0.5659 0.0672 0.7422 0.093 Uiso 1 1 calc R U . . .
O62 O 0.5330(6) 0.3478(11) 0.6046(3) 0.180(5) Uani 1 1 d . . . . .
C1A C 0.7500 0.1473(12) 0.5000 0.093(4) Uani 1 2 d S T P . .
H1A1 H 0.7704 0.0958 0.5235 0.140 Uiso 0.5 1 d R U P . .
H1A2 H 0.7519 0.2429 0.5055 0.140 Uiso 0.5 1 d R U P . .
H1A3 H 0.7722 0.1252 0.4765 0.140 Uiso 0.5 1 d R U P . .
C2A C 0.6727(11) 0.1097(16) 0.4907(4) 0.070(4) Uani 0.5 1 d . . P . .
N3A N 0.6153(10) 0.0805(19) 0.4826(4) 0.101(6) Uani 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
Co2 N3 2.072(4) . ?
Co2 N3 2.072(4) 2_556 ?
Co2 N1 2.117(4) 2_556 ?
Co2 N1 2.117(4) . ?
Co2 N4 2.119(4) 2_556 ?
Co2 N4 2.119(4) . ?
Cl63 O66 1.361(6) . ?
Cl63 O65 1.391(5) . ?
Cl63 O64 1.395(5) . ?
Cl63 O62 1.499(8) . ?
N1 C6 1.345(7) . ?
N1 C5 1.364(7) . ?
N3 C8 1.273(7) . ?
N3 N7 1.350(6) . ?
N4 C10 1.338(7) . ?
N4 C9 1.354(7) . ?
N7 C9 1.386(7) . ?
N7 C14 1.471(7) . ?
N39 C40 1.410(7) . ?
N39 C37 1.415(7) . ?
N39 C41 1.428(7) . ?
C5 C12 1.384(8) . ?
C5 C8 1.450(8) . ?
C26 C16 1.365(8) . ?
C26 C17 1.399(7) . ?
C26 H26 0.9300 . ?
C30 C33 1.382(7) . ?
C30 C27 1.398(7) . ?
C30 H30 0.9300 . ?
C9 C16 1.384(7) . ?
C33 C37 1.383(8) . ?
C33 H33 0.9300 . ?
C17 C10 1.383(7) . ?
C17 C27 1.475(7) . ?
C10 H10 0.9300 . ?
C27 C31 1.391(7) . ?
C6 C13 1.381(8) . ?
C6 H6 0.9300 . ?
C40 C43 1.376(9) . ?
C40 C42 1.377(8) . ?
C8 H8 0.9300 . ?
C34 C31 1.386(8) . ?
C34 C37 1.393(8) . ?
C34 H34 0.9300 . ?
C41 C44 1.377(8) . ?
C41 C45 1.388(9) . ?
C16 H16 0.9300 . ?
C19 C13 1.378(9) . ?
C19 C12 1.394(8) . ?
C19 H19 0.9300 . ?
C31 H31 0.9300 . ?
C42 C47 1.381(8) . ?
C42 H42 0.9300 . ?
C12 H12 0.9300 . ?
C44 C51 1.399(8) . ?
C44 H44 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C51 C58 1.369(10) . ?
C51 H51 0.9300 . ?
C58 C53 1.353(11) . ?
C58 H58 0.9300 . ?
C45 C53 1.399(10) . ?
C45 H45 0.9300 . ?
C47 C55 1.359(9) . ?
C47 H47 0.9300 . ?
C55 C48 1.363(10) . ?
C55 H55 0.9300 . ?
C53 H53 0.9300 . ?
C48 C43 1.386(9) . ?
C48 H48 0.9300 . ?
C43 H43 0.9300 . ?
C1A C2A 1.50(2) . ?
C1A C2A 1.50(2) 2_656 ?
C1A H1A1 0.9698 . ?
C1A H1A2 0.9704 . ?
C1A H1A3 0.9699 . ?
C2A N3A 1.12(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
N3 Co2 N3 168.8(2) . 2_556 ?
N3 Co2 N1 111.92(17) . 2_556 ?
N3 Co2 N1 76.35(17) 2_556 2_556 ?
N3 Co2 N1 76.35(17) . . ?
N3 Co2 N1 111.92(17) 2_556 . ?
N1 Co2 N1 90.3(2) 2_556 . ?
N3 Co2 N4 97.24(17) . 2_556 ?
N3 Co2 N4 75.60(16) 2_556 2_556 ?
N1 Co2 N4 150.30(17) 2_556 2_556 ?
N1 Co2 N4 91.20(16) . 2_556 ?
N3 Co2 N4 75.59(16) . . ?
N3 Co2 N4 97.23(16) 2_556 . ?
N1 Co2 N4 91.20(16) 2_556 . ?
N1 Co2 N4 150.29(17) . . ?
N4 Co2 N4 101.8(2) 2_556 . ?
O66 Cl63 O65 117.6(4) . . ?
O66 Cl63 O64 113.1(4) . . ?
O65 Cl63 O64 112.3(3) . . ?
O66 Cl63 O62 100.2(6) . . ?
O65 Cl63 O62 104.2(5) . . ?
O64 Cl63 O62 107.7(5) . . ?
C6 N1 C5 118.7(4) . . ?
C6 N1 Co2 127.3(4) . . ?
C5 N1 Co2 113.8(3) . . ?
C8 N3 N7 125.1(5) . . ?
C8 N3 Co2 118.6(4) . . ?
N7 N3 Co2 116.2(3) . . ?
C10 N4 C9 118.7(4) . . ?
C10 N4 Co2 126.3(3) . . ?
C9 N4 Co2 114.8(3) . . ?
N3 N7 C9 116.2(4) . . ?
N3 N7 C14 121.2(4) . . ?
C9 N7 C14 122.6(5) . . ?
C40 N39 C37 118.5(5) . . ?
C40 N39 C41 120.2(5) . . ?
C37 N39 C41 121.3(4) . . ?
N1 C5 C12 121.7(5) . . ?
N1 C5 C8 115.2(5) . . ?
C12 C5 C8 123.0(5) . . ?
C16 C26 C17 121.8(5) . . ?
C16 C26 H26 119.1 . . ?
C17 C26 H26 119.1 . . ?
C33 C30 C27 121.5(5) . . ?
C33 C30 H30 119.3 . . ?
C27 C30 H30 119.3 . . ?
N4 C9 C16 120.9(5) . . ?
N4 C9 N7 115.7(4) . . ?
C16 C9 N7 123.4(5) . . ?
C30 C33 C37 121.0(5) . . ?
C30 C33 H33 119.5 . . ?
C37 C33 H33 119.5 . . ?
C10 C17 C26 115.2(5) . . ?
C10 C17 C27 122.0(5) . . ?
C26 C17 C27 122.8(5) . . ?
N4 C10 C17 124.4(5) . . ?
N4 C10 H10 117.8 . . ?
C17 C10 H10 117.8 . . ?
C31 C27 C30 117.0(5) . . ?
C31 C27 C17 120.6(5) . . ?
C30 C27 C17 122.4(5) . . ?
N1 C6 C13 121.9(5) . . ?
N1 C6 H6 119.0 . . ?
C13 C6 H6 119.0 . . ?
C43 C40 C42 117.6(5) . . ?
C43 C40 N39 120.5(5) . . ?
C42 C40 N39 121.9(5) . . ?
N3 C8 C5 116.0(5) . . ?
N3 C8 H8 122.0 . . ?
C5 C8 H8 122.0 . . ?
C31 C34 C37 120.5(5) . . ?
C31 C34 H34 119.8 . . ?
C37 C34 H34 119.8 . . ?
C33 C37 C34 118.3(5) . . ?
C33 C37 N39 121.8(5) . . ?
C34 C37 N39 119.9(5) . . ?
C44 C41 C45 119.2(5) . . ?
C44 C41 N39 121.1(5) . . ?
C45 C41 N39 119.6(5) . . ?
C26 C16 C9 118.9(5) . . ?
C26 C16 H16 120.5 . . ?
C9 C16 H16 120.5 . . ?
C13 C19 C12 118.9(5) . . ?
C13 C19 H19 120.5 . . ?
C12 C19 H19 120.5 . . ?
C34 C31 C27 121.7(5) . . ?
C34 C31 H31 119.2 . . ?
C27 C31 H31 119.2 . . ?
C40 C42 C47 121.9(6) . . ?
C40 C42 H42 119.0 . . ?
C47 C42 H42 119.0 . . ?
C5 C12 C19 119.0(5) . . ?
C5 C12 H12 120.5 . . ?
C19 C12 H12 120.5 . . ?
C41 C44 C51 120.1(6) . . ?
C41 C44 H44 119.9 . . ?
C51 C44 H44 119.9 . . ?
C19 C13 C6 119.8(6) . . ?
C19 C13 H13 120.1 . . ?
C6 C13 H13 120.1 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C58 C51 C44 119.9(6) . . ?
C58 C51 H51 120.0 . . ?
C44 C51 H51 120.0 . . ?
C53 C58 C51 120.5(6) . . ?
C53 C58 H58 119.8 . . ?
C51 C58 H58 119.8 . . ?
C41 C45 C53 119.7(6) . . ?
C41 C45 H45 120.2 . . ?
C53 C45 H45 120.2 . . ?
C55 C47 C42 119.7(6) . . ?
C55 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C47 C55 C48 119.5(6) . . ?
C47 C55 H55 120.3 . . ?
C48 C55 H55 120.3 . . ?
C58 C53 C45 120.5(7) . . ?
C58 C53 H53 119.8 . . ?
C45 C53 H53 119.8 . . ?
C55 C48 C43 121.0(6) . . ?
C55 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C40 C43 C48 120.3(6) . . ?
C40 C43 H43 119.9 . . ?
C48 C43 H43 119.9 . . ?
C2A C1A C2A 151.0(15) . 2_656 ?
C2A C1A H1A1 107.3 . . ?
C2A C1A H1A1 55.8 2_656 . ?
C2A C1A H1A2 107.1 . . ?
C2A C1A H1A2 101.4 2_656 . ?
H1A1 C1A H1A2 111.6 . . ?
C2A C1A H1A3 107.4 . . ?
C2A C1A H1A3 65.6 2_656 . ?
H1A1 C1A H1A3 111.6 . . ?
H1A2 C1A H1A3 111.5 . . ?
N3A C2A C1A 178.0(15) . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.090



