# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2160416'
loop_
_audit_author_name
_audit_author_address
'Patricia S. Ferreira'
;Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50  H66  Co1 N4'
_chemical_formula_sum            'C50 H66 Co N4'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_diffrn_ambient_temperature      150
_chemical_formula_weight         781.99

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'
N N 0.0061 0.0033 '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'

_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'
_chemical_absolute_configuration ?

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'

_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.
;

_cell_length_a                   12.2261(5)
_cell_length_b                   12.9194(5)
_cell_length_c                   26.3835(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.773(2)
_cell_angle_gamma                90
_cell_volume                     4162.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2718
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      21.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.452
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19742
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.755
_diffrn_reflns_theta_max         25.738
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7905
_reflns_number_gt                5169
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-2014
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  enCIFer
_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)+(0.0310P)²+1.2052P] 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         7905
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Co1 Co 0.17160(3) 0.23335(3) 0.10941(2) 0.02288(13) Uani 1 1 d . . . . .
N1 N 0.21073(19) 0.37814(17) 0.12682(9) 0.0245(6) Uani 1 1 d . . . . .
N2 N 0.03445(18) 0.29684(18) 0.07533(10) 0.0250(6) Uani 1 1 d . . . . .
N3 N 0.28343(18) 0.15085(17) 0.07565(9) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.17143(19) 0.11396(17) 0.15990(10) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.3856(2) 0.3952(2) 0.17892(12) 0.0279(7) Uani 1 1 d . . . . .
C2 C 0.1366(2) 0.4424(2) 0.10112(12) 0.0264(7) Uani 1 1 d . . . . .
C3 C 0.1710(3) 0.5443(2) 0.10588(13) 0.0361(8) Uani 1 1 d . . . . .
H3 H 0.135832 0.602414 0.092124 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2683(3) 0.5424(2) 0.13530(13) 0.0359(8) Uani 1 1 d . . . . .
H4 H 0.310865 0.599303 0.145003 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2904(2) 0.4391(2) 0.14762(11) 0.0265(7) Uani 1 1 d . . . . .
C6 C 0.0440(2) 0.3963(2) 0.07571(12) 0.0269(7) Uani 1 1 d . . . . .
H6 H -0.009424 0.437443 0.059467 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4663(3) 0.3383(2) 0.14523(12) 0.0327(8) Uani 1 1 d . . . . .
H7A H 0.428523 0.282154 0.127355 0.039 Uiso 1 1 calc R U . . .
H7B H 0.492743 0.385952 0.120184 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5631(3) 0.2951(3) 0.17719(14) 0.0417(9) Uani 1 1 d . . . . .
H8 H 0.612834 0.259262 0.155024 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6241(3) 0.3828(3) 0.20446(14) 0.0404(9) Uani 1 1 d . . . . .
H9A H 0.651412 0.431008 0.179882 0.048 Uiso 1 1 calc R U . . .
H9B H 0.686167 0.355392 0.224495 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5461(3) 0.4387(2) 0.23910(13) 0.0363(8) Uani 1 1 d . . . . .
H10 H 0.584962 0.495748 0.256582 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4493(3) 0.4815(2) 0.20721(13) 0.0338(8) Uani 1 1 d . . . . .
H11A H 0.475641 0.530678 0.182826 0.041 Uiso 1 1 calc R U . . .
H11B H 0.400678 0.517989 0.229045 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3468(3) 0.3178(3) 0.21909(13) 0.0393(9) Uani 1 1 d . . . . .
H12A H 0.297356 0.352491 0.241209 0.047 Uiso 1 1 calc R U . . .
H12B H 0.307033 0.261529 0.202225 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4440(3) 0.2740(3) 0.25077(15) 0.0497(10) Uani 1 1 d . . . . .
H13 H 0.417737 0.224636 0.275618 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5048(3) 0.3624(3) 0.27840(14) 0.0494(10) Uani 1 1 d . . . . .
H14A H 0.566147 0.335150 0.298934 0.059 Uiso 1 1 calc R U . . .
H14B H 0.456001 0.397605 0.300643 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5225(3) 0.2192(3) 0.21605(16) 0.0528(11) Uani 1 1 d . . . . .
H15A H 0.584254 0.191486 0.236165 0.063 Uiso 1 1 calc R U . . .
H15B H 0.485107 0.162082 0.198819 0.063 Uiso 1 1 calc R U . . .
C16 C -0.0610(2) 0.2459(2) 0.04930(13) 0.0302(8) Uani 1 1 d . . . . .
C17 C -0.1676(3) 0.2697(3) 0.07472(17) 0.0504(10) Uani 1 1 d . . . . .
H17A H -0.182736 0.343309 0.072644 0.060 Uiso 1 1 calc R U . . .
H17B H -0.160663 0.250520 0.110279 0.060 Uiso 1 1 calc R U . . .
C18 C -0.2618(3) 0.2091(3) 0.0483(2) 0.0695(14) Uani 1 1 d . . . . .
H18 H -0.330299 0.224538 0.064549 0.083 Uiso 1 1 calc R U . . .
C19 C -0.2720(3) 0.2400(3) -0.0073(2) 0.0735(15) Uani 1 1 d . . . . .
H19A H -0.332736 0.203213 -0.024041 0.088 Uiso 1 1 calc R U . . .
H19B H -0.286599 0.313612 -0.010064 0.088 Uiso 1 1 calc R U . . .
C20 C -0.2374(3) 0.0929(3) 0.0523(2) 0.0674(14) Uani 1 1 d . . . . .
H20A H -0.229786 0.072677 0.087652 0.081 Uiso 1 1 calc R U . . .
H20B H -0.297573 0.053913 0.036324 0.081 Uiso 1 1 calc R U . . .
C21 C -0.0729(3) 0.2757(2) -0.00659(14) 0.0413(9) Uani 1 1 d . . . . .
H21A H -0.005312 0.260798 -0.022945 0.050 Uiso 1 1 calc R U . . .
H21B H -0.087230 0.349354 -0.009656 0.050 Uiso 1 1 calc R U . . .
C22 C -0.0392(3) 0.1291(2) 0.05257(14) 0.0367(8) Uani 1 1 d . . . . .
H22A H 0.028519 0.113112 0.036504 0.044 Uiso 1 1 calc R U . . .
H22B H -0.031069 0.108364 0.087880 0.044 Uiso 1 1 calc R U . . .
C23 C -0.1333(3) 0.0694(3) 0.02635(17) 0.0492(11) Uani 1 1 d . . . . .
H23 H -0.118135 -0.004923 0.028925 0.059 Uiso 1 1 calc R U . . .
C24 C -0.1676(3) 0.2146(3) -0.03284(17) 0.0548(11) Uani 1 1 d . . . . .
H24 H -0.175062 0.234486 -0.068688 0.066 Uiso 1 1 calc R U . . .
C25 C -0.1446(3) 0.0995(3) -0.02876(17) 0.0568(12) Uani 1 1 d . . . . .
H25A H -0.204036 0.060931 -0.045522 0.068 Uiso 1 1 calc R U . . .
H25B H -0.077593 0.083169 -0.045318 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3460(2) 0.2307(2) -0.00452(11) 0.0236(7) Uani 1 1 d . . . . .
C27 C 0.3167(2) 0.0719(2) 0.10852(12) 0.0235(7) Uani 1 1 d . . . . .
C28 C 0.4119(2) 0.0275(2) 0.09227(12) 0.0310(8) Uani 1 1 d . . . . .
H28 H 0.451188 -0.026630 0.107652 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4369(3) 0.0796(2) 0.04861(13) 0.0328(8) Uani 1 1 d . . . . .
H29 H 0.496673 0.066966 0.028986 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3565(2) 0.1548(2) 0.03924(12) 0.0241(7) Uani 1 1 d . . . . .
C31 C 0.2522(2) 0.0529(2) 0.15086(12) 0.0241(7) Uani 1 1 d . . . . .
H31 H 0.267995 -0.003184 0.172056 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3813(3) 0.3391(2) 0.01242(13) 0.0429(9) Uani 1 1 d . . . . .
H32A H 0.456570 0.337075 0.025853 0.052 Uiso 1 1 calc R U . . .
H32B H 0.335755 0.362278 0.039288 0.052 Uiso 1 1 calc R U . . .
C33 C 0.3717(3) 0.4160(3) -0.03201(15) 0.0510(10) Uani 1 1 d . . . . .
H33 H 0.394513 0.485142 -0.020492 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2534(3) 0.4182(3) -0.05196(15) 0.0525(11) Uani 1 1 d . . . . .
H34A H 0.207066 0.440451 -0.025183 0.063 Uiso 1 1 calc R U . . .
H34B H 0.245336 0.467664 -0.079561 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2176(3) 0.3128(3) -0.07053(14) 0.0422(9) Uani 1 1 d . . . . .
H35 H 0.141228 0.315838 -0.083552 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2277(2) 0.2363(3) -0.02603(13) 0.0364(8) Uani 1 1 d . . . . .
H36A H 0.180311 0.258160 0.000396 0.044 Uiso 1 1 calc R U . . .
H36B H 0.204184 0.168159 -0.037507 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4438(3) 0.3793(3) -0.07327(16) 0.0599(12) Uani 1 1 d . . . . .
H37A H 0.439922 0.428195 -0.101194 0.072 Uiso 1 1 calc R U . . .
H37B H 0.519184 0.375917 -0.060146 0.072 Uiso 1 1 calc R U . . .
C38 C 0.4166(3) 0.1963(3) -0.04781(14) 0.0438(9) Uani 1 1 d . . . . .
H38A H 0.392992 0.128447 -0.059678 0.053 Uiso 1 1 calc R U . . .
H38B H 0.492413 0.191005 -0.035421 0.053 Uiso 1 1 calc R U . . .
C39 C 0.4077(3) 0.2738(3) -0.09214(14) 0.0484(10) Uani 1 1 d . . . . .
H39 H 0.454766 0.251254 -0.119067 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2897(3) 0.2769(3) -0.11241(14) 0.0463(9) Uani 1 1 d . . . . .
H40A H 0.267077 0.208624 -0.124008 0.056 Uiso 1 1 calc R U . . .
H40B H 0.282589 0.324151 -0.140966 0.056 Uiso 1 1 calc R U . . .
C41 C 0.0997(2) 0.0927(2) 0.20223(12) 0.0272(7) Uani 1 1 d . . . . .
C42 C 0.0317(3) -0.0060(2) 0.19161(13) 0.0365(8) Uani 1 1 d . . . . .
H42A H -0.009254 0.000508 0.159354 0.044 Uiso 1 1 calc R U . . .
H42B H 0.080047 -0.065300 0.189681 0.044 Uiso 1 1 calc R U . . .
C43 C -0.0475(3) -0.0223(3) 0.23428(15) 0.0459(10) Uani 1 1 d . . . . .
H43 H -0.090853 -0.084997 0.227451 0.055 Uiso 1 1 calc R U . . .
C44 C 0.0172(3) -0.0340(3) 0.28424(14) 0.0476(10) Uani 1 1 d . . . . .
H44A H 0.065259 -0.093597 0.282676 0.057 Uiso 1 1 calc R U . . .
H44B H -0.032513 -0.045650 0.311223 0.057 Uiso 1 1 calc R U . . .
C45 C 0.0854(3) 0.0634(2) 0.29581(14) 0.0426(9) Uani 1 1 d . . . . .
H45 H 0.126876 0.055040 0.328276 0.051 Uiso 1 1 calc R U . . .
C46 C -0.1237(3) 0.0706(3) 0.23684(17) 0.0558(11) Uani 1 1 d . . . . .
H46A H -0.175658 0.059563 0.262968 0.067 Uiso 1 1 calc R U . . .
H46B H -0.164460 0.078992 0.204632 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1646(3) 0.0800(2) 0.25327(12) 0.0348(8) Uani 1 1 d . . . . .
H47A H 0.213605 0.021251 0.251594 0.042 Uiso 1 1 calc R U . . .
H47B H 0.208359 0.141432 0.260312 0.042 Uiso 1 1 calc R U . . .
C48 C 0.0093(3) 0.1563(3) 0.29847(16) 0.0581(12) Uani 1 1 d . . . . .
H48A H -0.039761 0.146899 0.325911 0.070 Uiso 1 1 calc R U . . .
H48B H 0.051994 0.218483 0.305268 0.070 Uiso 1 1 calc R U . . .
C49 C -0.0564(3) 0.1678(3) 0.24884(16) 0.0505(11) Uani 1 1 d . . . . .
H49 H -0.105367 0.227551 0.250768 0.061 Uiso 1 1 calc R U . . .
C50 C 0.0226(3) 0.1846(2) 0.20584(15) 0.0414(9) Uani 1 1 d . . . . .
H50A H -0.019099 0.193184 0.173883 0.050 Uiso 1 1 calc R U . . .
H50B H 0.064800 0.247216 0.212317 0.050 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
Co1 N1 1.979(2) . ?
Co1 N3 1.979(2) . ?
Co1 N2 2.036(2) . ?
Co1 N4 2.038(2) . ?
N1 C5 1.348(4) . ?
N1 C2 1.382(4) . ?
N2 C6 1.290(3) . ?
N2 C16 1.480(4) . ?
N3 C30 1.344(3) . ?
N3 C27 1.387(4) . ?
N4 C31 1.295(3) . ?
N4 C41 1.479(4) . ?
C1 C5 1.505(4) . ?
C1 C11 1.533(4) . ?
C1 C7 1.546(4) . ?
C1 C12 1.549(4) . ?
C2 C3 1.386(4) . ?
C2 C6 1.419(4) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.526(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.518(5) . ?
C8 C15 1.519(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.534(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.522(4) . ?
C10 C14 1.534(5) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.528(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.528(5) . ?
C13 C15 1.532(5) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.524(5) . ?
C16 C17 1.525(4) . ?
C16 C22 1.534(4) . ?
C17 C18 1.532(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.520(7) . ?
C18 C20 1.533(5) . ?
C18 H18 0.9800 . ?
C19 C24 1.508(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C23 1.504(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C24 1.538(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.524(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.505(5) . ?
C23 H23 0.9800 . ?
C24 C25 1.517(5) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.516(4) . ?
C26 C32 1.526(4) . ?
C26 C36 1.529(4) . ?
C26 C38 1.531(4) . ?
C27 C28 1.385(4) . ?
C27 C31 1.419(4) . ?
C28 C29 1.381(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(4) . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.537(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C37 1.509(5) . ?
C33 C34 1.515(5) . ?
C33 H33 0.9800 . ?
C34 C35 1.506(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.519(5) . ?
C35 C36 1.535(5) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C39 1.510(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.540(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.514(5) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C50 1.522(4) . ?
C41 C47 1.538(5) . ?
C41 C42 1.541(4) . ?
C42 C43 1.535(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.512(5) . ?
C43 C46 1.523(5) . ?
C43 H43 0.9800 . ?
C44 C45 1.532(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C48 1.523(5) . ?
C45 C47 1.532(4) . ?
C45 H45 0.9800 . ?
C46 C49 1.527(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.510(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.540(5) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?

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 Co1 N3 116.67(9) . . ?
N1 Co1 N2 84.63(10) . . ?
N3 Co1 N2 126.18(10) . . ?
N1 Co1 N4 124.85(10) . . ?
N3 Co1 N4 84.79(10) . . ?
N2 Co1 N4 124.51(9) . . ?
C5 N1 C2 107.0(2) . . ?
C5 N1 Co1 143.9(2) . . ?
C2 N1 Co1 107.95(19) . . ?
C6 N2 C16 121.0(2) . . ?
C6 N2 Co1 109.01(19) . . ?
C16 N2 Co1 129.80(18) . . ?
C30 N3 C27 106.8(2) . . ?
C30 N3 Co1 143.0(2) . . ?
C27 N3 Co1 107.61(19) . . ?
C31 N4 C41 120.8(2) . . ?
C31 N4 Co1 108.4(2) . . ?
C41 N4 Co1 130.81(18) . . ?
C5 C1 C11 110.8(2) . . ?
C5 C1 C7 111.2(3) . . ?
C11 C1 C7 107.6(2) . . ?
C5 C1 C12 111.4(2) . . ?
C11 C1 C12 107.6(3) . . ?
C7 C1 C12 108.1(3) . . ?
N1 C2 C3 109.7(3) . . ?
N1 C2 C6 118.0(2) . . ?
C3 C2 C6 132.3(3) . . ?
C2 C3 C4 106.3(3) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C3 C4 C5 107.3(3) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
N1 C5 C4 109.6(3) . . ?
N1 C5 C1 121.8(3) . . ?
C4 C5 C1 128.6(3) . . ?
N2 C6 C2 119.4(3) . . ?
N2 C6 H6 120.3 . . ?
C2 C6 H6 120.3 . . ?
C8 C7 C1 110.9(3) . . ?
C8 C7 H7A 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C15 109.3(3) . . ?
C9 C8 C7 109.8(3) . . ?
C15 C8 C7 109.8(3) . . ?
C9 C8 H8 109.3 . . ?
C15 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C8 C9 C10 109.2(3) . . ?
C8 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C14 109.6(3) . . ?
C11 C10 C9 109.3(3) . . ?
C14 C10 C9 109.6(3) . . ?
C11 C10 H10 109.5 . . ?
C14 C10 H10 109.5 . . ?
C9 C10 H10 109.5 . . ?
C10 C11 C1 111.6(3) . . ?
C10 C11 H11A 109.3 . . ?
C1 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C1 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C1 110.9(3) . . ?
C13 C12 H12A 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 109.4(3) . . ?
C12 C13 C15 109.7(3) . . ?
C14 C13 C15 109.1(3) . . ?
C12 C13 H13 109.6 . . ?
C14 C13 H13 109.6 . . ?
C15 C13 H13 109.6 . . ?
C13 C14 C10 109.0(3) . . ?
C13 C14 H14A 109.9 . . ?
C10 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C10 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C8 C15 C13 109.9(3) . . ?
C8 C15 H15A 109.7 . . ?
C13 C15 H15A 109.7 . . ?
C8 C15 H15B 109.7 . . ?
C13 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C21 111.9(2) . . ?
N2 C16 C17 112.2(3) . . ?
C21 C16 C17 109.3(3) . . ?
N2 C16 C22 106.2(2) . . ?
C21 C16 C22 108.1(3) . . ?
C17 C16 C22 108.9(3) . . ?
C16 C17 C18 109.6(3) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 109.3(3) . . ?
C19 C18 C20 109.2(4) . . ?
C17 C18 C20 109.3(3) . . ?
C19 C18 H18 109.7 . . ?
C17 C18 H18 109.7 . . ?
C20 C18 H18 109.7 . . ?
C24 C19 C18 110.0(3) . . ?
C24 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C24 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C23 C20 C18 109.4(3) . . ?
C23 C20 H20A 109.8 . . ?
C18 C20 H20A 109.8 . . ?
C23 C20 H20B 109.8 . . ?
C18 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C16 C21 C24 109.9(3) . . ?
C16 C21 H21A 109.7 . . ?
C24 C21 H21A 109.7 . . ?
C16 C21 H21B 109.7 . . ?
C24 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C16 110.3(3) . . ?
C23 C22 H22A 109.6 . . ?
C16 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C16 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C20 C23 C25 110.3(3) . . ?
C20 C23 C22 109.2(3) . . ?
C25 C23 C22 109.8(3) . . ?
C20 C23 H23 109.2 . . ?
C25 C23 H23 109.2 . . ?
C22 C23 H23 109.2 . . ?
C19 C24 C25 109.8(3) . . ?
C19 C24 C21 108.8(3) . . ?
C25 C24 C21 109.8(3) . . ?
C19 C24 H24 109.5 . . ?
C25 C24 H24 109.5 . . ?
C21 C24 H24 109.5 . . ?
C23 C25 C24 109.2(3) . . ?
C23 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C23 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C30 C26 C32 111.0(3) . . ?
C30 C26 C36 110.9(2) . . ?
C32 C26 C36 108.4(3) . . ?
C30 C26 C38 110.5(2) . . ?
C32 C26 C38 108.8(3) . . ?
C36 C26 C38 107.1(3) . . ?
C28 C27 N3 109.7(3) . . ?
C28 C27 C31 132.8(3) . . ?
N3 C27 C31 117.5(2) . . ?
C29 C28 C27 106.2(3) . . ?
C29 C28 H28 126.9 . . ?
C27 C28 H28 126.9 . . ?
C28 C29 C30 107.7(3) . . ?
C28 C29 H29 126.1 . . ?
C30 C29 H29 126.1 . . ?
N3 C30 C29 109.5(3) . . ?
N3 C30 C26 122.3(2) . . ?
C29 C30 C26 128.2(3) . . ?
N4 C31 C27 119.8(3) . . ?
N4 C31 H31 120.1 . . ?
C27 C31 H31 120.1 . . ?
C26 C32 C33 111.1(3) . . ?
C26 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C26 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C37 C33 C34 109.7(3) . . ?
C37 C33 C32 108.7(3) . . ?
C34 C33 C32 108.3(3) . . ?
C37 C33 H33 110.0 . . ?
C34 C33 H33 110.0 . . ?
C32 C33 H33 110.0 . . ?
C35 C34 C33 110.7(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C40 110.0(3) . . ?
C34 C35 C36 108.8(3) . . ?
C40 C35 C36 109.4(3) . . ?
C34 C35 H35 109.5 . . ?
C40 C35 H35 109.5 . . ?
C36 C35 H35 109.5 . . ?
C26 C36 C35 110.7(2) . . ?
C26 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C39 C37 C33 110.5(3) . . ?
C39 C37 H37A 109.6 . . ?
C33 C37 H37A 109.6 . . ?
C39 C37 H37B 109.6 . . ?
C33 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C26 C38 C39 110.8(3) . . ?
C26 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C26 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C37 C39 C40 110.5(3) . . ?
C37 C39 C38 109.1(3) . . ?
C40 C39 C38 108.5(3) . . ?
C37 C39 H39 109.6 . . ?
C40 C39 H39 109.6 . . ?
C38 C39 H39 109.6 . . ?
C39 C40 C35 109.1(3) . . ?
C39 C40 H40A 109.9 . . ?
C35 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C35 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
N4 C41 C50 107.1(2) . . ?
N4 C41 C47 112.4(2) . . ?
C50 C41 C47 108.8(3) . . ?
N4 C41 C42 110.5(2) . . ?
C50 C41 C42 109.1(3) . . ?
C47 C41 C42 108.8(3) . . ?
C43 C42 C41 109.5(3) . . ?
C43 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C46 109.6(3) . . ?
C44 C43 C42 109.3(3) . . ?
C46 C43 C42 109.5(3) . . ?
C44 C43 H43 109.4 . . ?
C46 C43 H43 109.4 . . ?
C42 C43 H43 109.4 . . ?
C43 C44 C45 110.4(3) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C48 C45 C47 109.4(3) . . ?
C48 C45 C44 109.2(3) . . ?
C47 C45 C44 109.1(3) . . ?
C48 C45 H45 109.7 . . ?
C47 C45 H45 109.7 . . ?
C44 C45 H45 109.7 . . ?
C43 C46 C49 109.4(3) . . ?
C43 C46 H46A 109.8 . . ?
C49 C46 H46A 109.8 . . ?
C43 C46 H46B 109.8 . . ?
C49 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C45 C47 C41 109.8(3) . . ?
C45 C47 H47A 109.7 . . ?
C41 C47 H47A 109.7 . . ?
C45 C47 H47B 109.7 . . ?
C41 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C49 C48 C45 109.8(3) . . ?
C49 C48 H48A 109.7 . . ?
C45 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C45 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 C46 111.0(3) . . ?
C48 C49 C50 109.1(3) . . ?
C46 C49 C50 108.3(3) . . ?
C48 C49 H49 109.5 . . ?
C46 C49 H49 109.5 . . ?
C50 C49 H49 109.5 . . ?
C41 C50 C49 110.4(3) . . ?
C41 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C41 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?

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
C5 N1 C2 C3 0.2(3) . . . . ?
Co1 N1 C2 C3 -170.7(2) . . . . ?
C5 N1 C2 C6 -179.9(3) . . . . ?
Co1 N1 C2 C6 9.2(3) . . . . ?
N1 C2 C3 C4 -0.1(4) . . . . ?
C6 C2 C3 C4 -180.0(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 N1 C5 C4 -0.3(3) . . . . ?
Co1 N1 C5 C4 165.0(3) . . . . ?
C2 N1 C5 C1 179.7(3) . . . . ?
Co1 N1 C5 C1 -15.1(5) . . . . ?
C3 C4 C5 N1 0.2(4) . . . . ?
C3 C4 C5 C1 -179.8(3) . . . . ?
C11 C1 C5 N1 -167.6(3) . . . . ?
C7 C1 C5 N1 72.8(3) . . . . ?
C12 C1 C5 N1 -47.9(4) . . . . ?
C11 C1 C5 C4 12.3(4) . . . . ?
C7 C1 C5 C4 -107.3(3) . . . . ?
C12 C1 C5 C4 132.0(3) . . . . ?
C16 N2 C6 C2 179.9(3) . . . . ?
Co1 N2 C6 C2 -4.5(3) . . . . ?
N1 C2 C6 N2 -3.2(4) . . . . ?
C3 C2 C6 N2 176.6(3) . . . . ?
C5 C1 C7 C8 179.4(3) . . . . ?
C11 C1 C7 C8 57.9(3) . . . . ?
C12 C1 C7 C8 -58.0(3) . . . . ?
C1 C7 C8 C9 -60.3(4) . . . . ?
C1 C7 C8 C15 59.9(3) . . . . ?
C15 C8 C9 C10 -60.5(4) . . . . ?
C7 C8 C9 C10 60.1(4) . . . . ?
C8 C9 C10 C11 -59.6(4) . . . . ?
C8 C9 C10 C14 60.4(4) . . . . ?
C14 C10 C11 C1 -60.0(3) . . . . ?
C9 C10 C11 C1 60.0(3) . . . . ?
C5 C1 C11 C10 -180.0(3) . . . . ?
C7 C1 C11 C10 -58.2(3) . . . . ?
C12 C1 C11 C10 58.1(3) . . . . ?
C5 C1 C12 C13 -179.8(3) . . . . ?
C11 C1 C12 C13 -58.2(4) . . . . ?
C7 C1 C12 C13 57.7(3) . . . . ?
C1 C12 C13 C14 60.6(4) . . . . ?
C1 C12 C13 C15 -59.0(4) . . . . ?
C12 C13 C14 C10 -60.2(4) . . . . ?
C15 C13 C14 C10 59.8(4) . . . . ?
C11 C10 C14 C13 59.8(4) . . . . ?
C9 C10 C14 C13 -60.1(4) . . . . ?
C9 C8 C15 C13 60.8(4) . . . . ?
C7 C8 C15 C13 -59.7(4) . . . . ?
C12 C13 C15 C8 59.3(4) . . . . ?
C14 C13 C15 C8 -60.4(4) . . . . ?
C6 N2 C16 C21 57.1(4) . . . . ?
Co1 N2 C16 C21 -117.4(3) . . . . ?
C6 N2 C16 C17 -66.2(4) . . . . ?
Co1 N2 C16 C17 119.3(3) . . . . ?
C6 N2 C16 C22 174.9(3) . . . . ?
Co1 N2 C16 C22 0.4(4) . . . . ?
N2 C16 C17 C18 -176.2(3) . . . . ?
C21 C16 C17 C18 59.1(4) . . . . ?
C22 C16 C17 C18 -58.9(4) . . . . ?
C16 C17 C18 C19 -59.5(4) . . . . ?
C16 C17 C18 C20 59.9(5) . . . . ?
C17 C18 C19 C24 60.8(4) . . . . ?
C20 C18 C19 C24 -58.7(4) . . . . ?
C19 C18 C20 C23 58.7(4) . . . . ?
C17 C18 C20 C23 -60.8(5) . . . . ?
N2 C16 C21 C24 175.7(3) . . . . ?
C17 C16 C21 C24 -59.4(4) . . . . ?
C22 C16 C21 C24 59.0(3) . . . . ?
N2 C16 C22 C23 -179.7(3) . . . . ?
C21 C16 C22 C23 -59.4(4) . . . . ?
C17 C16 C22 C23 59.3(4) . . . . ?
C18 C20 C23 C25 -60.0(4) . . . . ?
C18 C20 C23 C22 60.8(5) . . . . ?
C16 C22 C23 C20 -60.5(4) . . . . ?
C16 C22 C23 C25 60.6(4) . . . . ?
C18 C19 C24 C25 59.5(4) . . . . ?
C18 C19 C24 C21 -60.7(4) . . . . ?
C16 C21 C24 C19 60.1(4) . . . . ?
C16 C21 C24 C25 -60.2(4) . . . . ?
C20 C23 C25 C24 60.3(4) . . . . ?
C22 C23 C25 C24 -60.1(4) . . . . ?
C19 C24 C25 C23 -59.7(4) . . . . ?
C21 C24 C25 C23 59.9(4) . . . . ?
C30 N3 C27 C28 0.5(3) . . . . ?
Co1 N3 C27 C28 -165.9(2) . . . . ?
C30 N3 C27 C31 179.6(2) . . . . ?
Co1 N3 C27 C31 13.2(3) . . . . ?
N3 C27 C28 C29 -0.3(3) . . . . ?
C31 C27 C28 C29 -179.2(3) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C27 N3 C30 C29 -0.5(3) . . . . ?
Co1 N3 C30 C29 157.6(3) . . . . ?
C27 N3 C30 C26 178.7(3) . . . . ?
Co1 N3 C30 C26 -23.2(5) . . . . ?
C28 C29 C30 N3 0.3(4) . . . . ?
C28 C29 C30 C26 -178.8(3) . . . . ?
C32 C26 C30 N3 77.0(3) . . . . ?
C36 C26 C30 N3 -43.5(4) . . . . ?
C38 C26 C30 N3 -162.2(3) . . . . ?
C32 C26 C30 C29 -104.0(4) . . . . ?
C36 C26 C30 C29 135.5(3) . . . . ?
C38 C26 C30 C29 16.9(4) . . . . ?
C41 N4 C31 C27 176.9(3) . . . . ?
Co1 N4 C31 C27 -4.9(3) . . . . ?
C28 C27 C31 N4 173.0(3) . . . . ?
N3 C27 C31 N4 -5.8(4) . . . . ?
C30 C26 C32 C33 179.5(3) . . . . ?
C36 C26 C32 C33 -58.5(4) . . . . ?
C38 C26 C32 C33 57.7(4) . . . . ?
C26 C32 C33 C37 -59.6(4) . . . . ?
C26 C32 C33 C34 59.5(4) . . . . ?
C37 C33 C34 C35 58.0(4) . . . . ?
C32 C33 C34 C35 -60.5(4) . . . . ?
C33 C34 C35 C40 -59.0(4) . . . . ?
C33 C34 C35 C36 60.8(4) . . . . ?
C30 C26 C36 C35 -179.6(3) . . . . ?
C32 C26 C36 C35 58.3(3) . . . . ?
C38 C26 C36 C35 -59.0(3) . . . . ?
C34 C35 C36 C26 -59.7(4) . . . . ?
C40 C35 C36 C26 60.5(4) . . . . ?
C34 C33 C37 C39 -57.5(4) . . . . ?
C32 C33 C37 C39 60.7(4) . . . . ?
C30 C26 C38 C39 -179.2(3) . . . . ?
C32 C26 C38 C39 -57.1(4) . . . . ?
C36 C26 C38 C39 59.9(3) . . . . ?
C33 C37 C39 C40 58.7(4) . . . . ?
C33 C37 C39 C38 -60.5(4) . . . . ?
C26 C38 C39 C37 58.7(4) . . . . ?
C26 C38 C39 C40 -61.8(4) . . . . ?
C37 C39 C40 C35 -58.7(4) . . . . ?
C38 C39 C40 C35 60.9(4) . . . . ?
C34 C35 C40 C39 58.8(4) . . . . ?
C36 C35 C40 C39 -60.7(4) . . . . ?
C31 N4 C41 C50 173.7(3) . . . . ?
Co1 N4 C41 C50 -4.0(4) . . . . ?
C31 N4 C41 C47 54.2(4) . . . . ?
Co1 N4 C41 C47 -123.6(2) . . . . ?
C31 N4 C41 C42 -67.5(4) . . . . ?
Co1 N4 C41 C42 114.7(3) . . . . ?
N4 C41 C42 C43 -176.2(3) . . . . ?
C50 C41 C42 C43 -58.7(4) . . . . ?
C47 C41 C42 C43 59.9(3) . . . . ?
C41 C42 C43 C44 -60.3(4) . . . . ?
C41 C42 C43 C46 59.9(4) . . . . ?
C46 C43 C44 C45 -59.8(4) . . . . ?
C42 C43 C44 C45 60.3(4) . . . . ?
C43 C44 C45 C48 59.5(4) . . . . ?
C43 C44 C45 C47 -59.9(4) . . . . ?
C44 C43 C46 C49 58.5(4) . . . . ?
C42 C43 C46 C49 -61.5(4) . . . . ?
C48 C45 C47 C41 -59.8(4) . . . . ?
C44 C45 C47 C41 59.6(4) . . . . ?
N4 C41 C47 C45 177.3(2) . . . . ?
C50 C41 C47 C45 58.8(3) . . . . ?
C42 C41 C47 C45 -59.9(3) . . . . ?
C47 C45 C48 C49 60.8(4) . . . . ?
C44 C45 C48 C49 -58.5(4) . . . . ?
C45 C48 C49 C46 58.9(4) . . . . ?
C45 C48 C49 C50 -60.4(4) . . . . ?
C43 C46 C49 C48 -58.6(4) . . . . ?
C43 C46 C49 C50 61.1(4) . . . . ?
N4 C41 C50 C49 179.3(3) . . . . ?
C47 C41 C50 C49 -59.0(4) . . . . ?
C42 C41 C50 C49 59.6(4) . . . . ?
C48 C49 C50 C41 60.1(4) . . . . ?
C46 C49 C50 C41 -60.8(4) . . . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
