# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1867080'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_method           'APEX2 v2010.1-2'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 Co N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         537.59

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.882(2)
_cell_length_b                   10.547(3)
_cell_length_c                   12.689(3)
_cell_angle_alpha                90.328(4)
_cell_angle_beta                 101.043(4)
_cell_angle_gamma                92.185(4)
_cell_volume                     1297.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4529
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      24.95
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570

_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            14006
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             4529
_reflns_number_gt                2572
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1086
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.136
_refine_ls_number_reflns         4529
_refine_ls_number_parameters     668
_refine_ls_number_restraints     1820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.746(2) 1.1029(17) 0.8073(14) 0.034(3) Uani d PDU 0.157(2) A 1
H H1AA 0.678 1.0671 0.8497 0.041 Uiso calc PR 0.157(2) A 1
C C2A 0.858(3) 1.0058(18) 0.7972(18) 0.032(3) Uani d PDU 0.157(2) A 1
H H2AA 0.9509 1.0412 0.829 0.039 Uiso calc PR 0.157(2) A 1
H H2AB 0.8408 0.9259 0.8339 0.039 Uiso calc PR 0.157(2) A 1
C C3A 0.845(2) 0.984(2) 0.6839(19) 0.027(2) Uani d PDU 0.157(2) A 1
C C4A 0.927(3) 0.904(3) 0.636(2) 0.024(3) Uani d PDU 0.157(2) A 1
C C5A 1.036(3) 0.820(3) 0.6730(18) 0.028(2) Uani d PDU 0.157(2) A 1
H H15A 1.0807 0.8113 0.7456 0.033 Uiso calc PR 0.157(2) A 1
C C6A 1.064(3) 0.754(3) 0.5886(18) 0.027(2) Uani d PDU 0.157(2) A 1
C C7A 0.964(3) 0.799(3) 0.4973(17) 0.026(3) Uani d PDU 0.157(2) A 1
C C8A 0.957(3) 0.760(3) 0.3937(17) 0.031(3) Uani d PDU 0.157(2) A 1
H H18A 1.0241 0.6983 0.39 0.037 Uiso calc PR 0.157(2) A 1
C C9A 0.883(3) 0.783(3) 0.2924(18) 0.034(3) Uani d PDU 0.157(2) A 1
H H19A 0.9037 0.7367 0.2334 0.041 Uiso calc PR 0.157(2) A 1
C C10A 0.775(2) 0.874(2) 0.271(2) 0.036(3) Uani d PDU 0.157(2) A 1
C C11A 0.708(3) 0.883(3) 0.1682(16) 0.044(3) Uani d PDU 0.157(2) A 1
C C12A 0.622(3) 0.981(3) 0.1548(14) 0.041(3) Uani d PDU 0.157(2) A 1
H H12A 0.5765 1.0141 0.0885 0.049 Uiso calc PR 0.157(2) A 1
C C13A 0.612(3) 1.023(2) 0.2560(10) 0.034(3) Uani d PDU 0.157(2) A 1
C C14A 0.554(3) 1.111(2) 0.3115(18) 0.031(3) Uani d PDU 0.157(2) A 1
C C15A 0.444(3) 1.190(2) 0.2756(17) 0.034(3) Uani d PDU 0.157(2) A 1
H H5AA 0.3973 1.2011 0.2038 0.041 Uiso calc PR 0.157(2) A 1
C C16A 0.420(3) 1.249(3) 0.3658(18) 0.031(3) Uani d PDU 0.157(2) A 1
C C17A 0.504(3) 1.194(3) 0.4579(16) 0.027(2) Uani d PDU 0.157(2) A 1
C C18A 0.494(3) 1.222(3) 0.5575(16) 0.028(3) Uani d PDU 0.157(2) A 1
H H8AA 0.4179 1.2738 0.5608 0.033 Uiso calc PR 0.157(2) A 1
C C19A 0.569(2) 1.194(3) 0.6602(18) 0.031(3) Uani d PDU 0.157(2) A 1
H H9AA 0.5409 1.2354 0.7186 0.037 Uiso calc PR 0.157(2) A 1
C C20A 0.678(2) 1.1165(19) 0.6880(13) 0.031(2) Uani d PDU 0.157(2) A 1
C C21A 0.811(2) 1.2266(15) 0.8557(11) 0.044(3) Uani d PDU 0.157(2) A 1
H H28A 0.7457 1.2955 0.8362 0.052 Uiso calc PR 0.157(2) A 1
H H28B 0.895 1.2475 0.8268 0.052 Uiso calc PR 0.157(2) A 1
C C22A 0.848(3) 1.216(2) 0.9769(12) 0.048(3) Uani d PDU 0.157(2) A 1
H H22E 0.7642 1.1925 1.006 0.058 Uiso calc PR 0.157(2) A 1
H H22F 0.9159 1.15 0.9969 0.058 Uiso calc PR 0.157(2) A 1
C C23A 0.907(3) 1.343(2) 1.0225(16) 0.065(6) Uani d PDU 0.157(2) A 1
H H23G 0.9348 1.337 1.1007 0.098 Uiso calc PR 0.157(2) A 1
H H23H 0.8374 1.407 1.0051 0.098 Uiso calc PR 0.157(2) A 1
H H23I 0.9877 1.3668 0.9915 0.098 Uiso calc PR 0.157(2) A 1
C C24A 1.164(3) 0.652(3) 0.5766(19) 0.030(3) Uani d PDU 0.157(2) A 1
H H30A 1.1124 0.5772 0.5391 0.036 Uiso calc PR 0.157(2) A 1
H H30B 1.2302 0.684 0.5326 0.036 Uiso calc PR 0.157(2) A 1
C C25A 1.241(3) 0.613(3) 0.6842(19) 0.032(3) Uani d PDU 0.157(2) A 1
H H31A 1.1738 0.5796 0.7267 0.039 Uiso calc PR 0.157(2) A 1
H H31D 1.2882 0.6897 0.7224 0.039 Uiso calc PR 0.157(2) A 1
C C26A 1.347(4) 0.515(4) 0.679(2) 0.041(6) Uani d PDU 0.157(2) A 1
H H32A 1.4046 0.5056 0.75 0.061 Uiso calc PR 0.157(2) A 1
H H32B 1.4046 0.5413 0.6276 0.061 Uiso calc PR 0.157(2) A 1
H H32C 1.2994 0.4331 0.6553 0.061 Uiso calc PR 0.157(2) A 1
C C27A 0.766(2) 0.846(2) 0.0747(16) 0.046(3) Uani d PDU 0.157(2) A 1
H H21A 0.8318 0.7777 0.0955 0.055 Uiso calc PR 0.157(2) A 1
H H21B 0.8167 0.9193 0.0511 0.055 Uiso calc PR 0.157(2) A 1
C C28A 0.654(3) 0.799(3) -0.0173(17) 0.058(4) Uani d PDU 0.157(2) A 1
H H22A 0.5658 0.8367 -0.0114 0.07 Uiso calc PR 0.157(2) A 1
H H22B 0.6785 0.8254 -0.0862 0.07 Uiso calc PR 0.157(2) A 1
C C29A 0.638(3) 0.657(3) -0.016(3) 0.075(6) Uani d PDU 0.157(2) A 1
H H23A 0.5479 0.6295 -0.0582 0.112 Uiso calc PR 0.157(2) A 1
H H23B 0.644 0.6287 0.0586 0.112 Uiso calc PR 0.157(2) A 1
H H23C 0.7113 0.6191 -0.0462 0.112 Uiso calc PR 0.157(2) A 1
C C30A 0.314(3) 1.347(3) 0.369(2) 0.035(3) Uani d PDU 0.157(2) A 1
H H24A 0.2451 1.3128 0.4094 0.041 Uiso calc PR 0.157(2) A 1
H H24B 0.3607 1.4227 0.409 0.041 Uiso calc PR 0.157(2) A 1
C C31A 0.240(3) 1.389(3) 0.2608(19) 0.037(4) Uani d PDU 0.157(2) A 1
H H25A 0.1875 1.3155 0.2218 0.044 Uiso calc PR 0.157(2) A 1
H H25D 0.3082 1.4203 0.2182 0.044 Uiso calc PR 0.157(2) A 1
C C32A 0.142(3) 1.493(3) 0.272(2) 0.043(6) Uani d PDU 0.157(2) A 1
H H26A 0.097 1.5199 0.2005 0.065 Uiso calc PR 0.157(2) A 1
H H26B 0.1937 1.565 0.3114 0.065 Uiso calc PR 0.157(2) A 1
H H26C 0.072 1.4605 0.3113 0.065 Uiso calc PR 0.157(2) A 1
C C1B 0.7424(6) 0.9035(5) 0.1943(4) 0.0425(14) Uani d PDU 0.843(2) A 2
H H1BA 0.8128 0.9458 0.1577 0.051 Uiso calc PR 0.843(2) A 2
C C2B 0.6291(6) 0.9973(5) 0.2008(4) 0.0348(13) Uani d PDU 0.843(2) A 2
H H2BA 0.6439 1.0761 0.1619 0.042 Uiso calc PR 0.843(2) A 2
H H2BB 0.5368 0.9592 0.1701 0.042 Uiso calc PR 0.843(2) A 2
C C3B 0.6419(5) 1.0230(5) 0.3148(4) 0.0274(11) Uani d PDU 0.843(2) A 2
C C4B 0.5705(6) 1.1018(5) 0.3689(4) 0.0292(14) Uani d PDU 0.843(2) A 2
C C5B 0.4611(5) 1.1862(5) 0.3346(4) 0.0290(12) Uani d PDU 0.843(2) A 2
H H5BA 0.4123 1.1962 0.2632 0.035 Uiso calc PR 0.843(2) A 2
C C6B 0.4405(5) 1.2488(4) 0.4225(4) 0.0262(11) Uani d PDU 0.843(2) A 2
C C7B 0.5387(5) 1.2025(5) 0.5140(4) 0.0249(11) Uani d PDU 0.843(2) A 2
C C8B 0.5447(5) 1.2487(4) 0.6166(4) 0.0289(12) Uani d PDU 0.843(2) A 2
H H8BA 0.4829 1.3145 0.6211 0.035 Uiso calc PR 0.843(2) A 2
C C9B 0.6234(5) 1.2174(4) 0.7136(4) 0.0308(12) Uani d PDU 0.843(2) A 2
H H9BA 0.6037 1.2643 0.7727 0.037 Uiso calc PR 0.843(2) A 2
C C10B 0.7285(5) 1.1288(4) 0.7431(4) 0.0277(11) Uani d PDU 0.843(2) A 2
C C11B 0.7913(5) 1.1087(4) 0.8520(4) 0.0311(11) Uani d PDU 0.843(2) A 2
C C12B 0.8833(5) 1.0143(5) 0.8505(4) 0.0328(12) Uani d PDU 0.843(2) A 2
H H12B 0.9406 0.9789 0.911 0.039 Uiso calc PR 0.843(2) A 2
C C13B 0.8763(5) 0.9804(5) 0.7427(4) 0.0257(11) Uani d PDU 0.843(2) A 2
C C14B 0.9463(5) 0.8967(5) 0.6892(4) 0.0243(11) Uani d PDU 0.843(2) A 2
C C15B 1.0517(5) 0.8101(5) 0.7240(4) 0.0285(12) Uani d PDU 0.843(2) A 2
H H15B 1.0941 0.7942 0.7962 0.034 Uiso calc PR 0.843(2) A 2
C C16B 1.0802(5) 0.7548(5) 0.6351(4) 0.0244(11) Uani d PDU 0.843(2) A 2
C C17B 0.9922(5) 0.8076(5) 0.5432(4) 0.0230(11) Uani d PDU 0.843(2) A 2
C C18B 0.9930(5) 0.7746(5) 0.4411(4) 0.0261(12) Uani d PDU 0.843(2) A 2
H H18B 1.0625 0.7167 0.435 0.031 Uiso calc PR 0.843(2) A 2
C C19B 0.9144(5) 0.8065(5) 0.3408(4) 0.0306(12) Uani d PDU 0.843(2) A 2
H H19B 0.9402 0.7652 0.2813 0.037 Uiso calc PR 0.843(2) A 2
C C20B 0.8074(5) 0.8861(5) 0.3136(4) 0.0331(13) Uani d PDU 0.843(2) A 2
C C21B 0.6922(5) 0.7841(5) 0.1361(4) 0.0492(14) Uani d PDU 0.843(2) A 2
H H21C 0.7679 0.7238 0.1481 0.059 Uiso calc PR 0.843(2) A 2
H H21D 0.616 0.7469 0.1679 0.059 Uiso calc PR 0.843(2) A 2
C C22B 0.6437(7) 0.7953(6) 0.0212(4) 0.0578(16) Uani d PDU 0.843(2) A 2
H H22C 0.7228 0.8181 -0.0133 0.069 Uiso calc PR 0.843(2) A 2
H H22D 0.5779 0.8645 0.0078 0.069 Uiso calc PR 0.843(2) A 2
C C23B 0.5740(6) 0.6741(5) -0.0286(6) 0.068(2) Uani d PDU 0.843(2) A 2
H H23D 0.5471 0.6843 -0.1064 0.101 Uiso calc PR 0.843(2) A 2
H H23E 0.4918 0.6544 0.0017 0.101 Uiso calc PR 0.843(2) A 2
H H23F 0.6379 0.6048 -0.0136 0.101 Uiso calc PR 0.843(2) A 2
C C24B 0.3412(5) 1.3525(4) 0.4267(4) 0.0316(12) Uani d PDU 0.843(2) A 2
H H24C 0.2746 1.3239 0.4717 0.038 Uiso calc PR 0.843(2) A 2
H H24D 0.3934 1.4278 0.4625 0.038 Uiso calc PR 0.843(2) A 2
C C25B 0.2616(5) 1.3916(5) 0.3194(4) 0.0344(13) Uani d PDU 0.843(2) A 2
H H25B 0.209 1.3166 0.2832 0.041 Uiso calc PR 0.843(2) A 2
H H25C 0.3275 1.4213 0.2743 0.041 Uiso calc PR 0.843(2) A 2
C C26B 0.1619(5) 1.4961(5) 0.3275(4) 0.0366(15) Uani d PDU 0.843(2) A 2
H H26D 0.1132 1.5173 0.2554 0.055 Uiso calc PR 0.843(2) A 2
H H26E 0.2134 1.5716 0.3617 0.055 Uiso calc PR 0.843(2) A 2
H H26F 0.0949 1.4667 0.3708 0.055 Uiso calc PR 0.843(2) A 2
C C27B 0.7645(5) 1.1758(4) 0.9482(4) 0.0367(12) Uani d PDU 0.843(2) A 2
H H27C 0.7977 1.1243 1.0123 0.044 Uiso calc PR 0.843(2) A 2
H H27D 0.6636 1.1829 0.9416 0.044 Uiso calc PR 0.843(2) A 2
C C28B 0.8336(5) 1.3087(4) 0.9653(4) 0.0474(14) Uani d PDU 0.843(2) A 2
H H28C 0.7985 1.3608 0.9021 0.057 Uiso calc PR 0.843(2) A 2
H H28D 0.8068 1.3487 1.0286 0.057 Uiso calc PR 0.843(2) A 2
C C29B 0.9883(5) 1.3095(5) 0.9821(4) 0.0603(16) Uani d PDU 0.843(2) A 2
H H29D 1.0254 1.3972 0.9912 0.09 Uiso calc PR 0.843(2) A 2
H H29E 1.0159 1.2706 0.9196 0.09 Uiso calc PR 0.843(2) A 2
H H29F 1.0244 1.2613 1.0465 0.09 Uiso calc PR 0.843(2) A 2
C C30B 1.1807(5) 0.6532(5) 0.6279(4) 0.0261(12) Uani d PDU 0.843(2) A 2
H H30C 1.2494 0.6859 0.5864 0.031 Uiso calc PR 0.843(2) A 2
H H30D 1.1302 0.5796 0.5878 0.031 Uiso calc PR 0.843(2) A 2
C C31B 1.2562(5) 0.6084(5) 0.7359(4) 0.0337(13) Uani d PDU 0.843(2) A 2
H H31B 1.3097 0.6808 0.7757 0.04 Uiso calc PR 0.843(2) A 2
H H31C 1.1882 0.5766 0.7785 0.04 Uiso calc PR 0.843(2) A 2
C C32B 1.3528(6) 0.5044(6) 0.7229(4) 0.0347(15) Uani d PDU 0.843(2) A 2
H H32D 1.3989 0.4766 0.7938 0.052 Uiso calc PR 0.843(2) A 2
H H32E 1.422 0.5365 0.6827 0.052 Uiso calc PR 0.843(2) A 2
H H32F 1.3 0.4325 0.6836 0.052 Uiso calc PR 0.843(2) A 2
Co Co1A 0.7324(6) 0.9960(6) 0.4676(6) 0.0462(17) Uani d PDU 0.157(2) A 1
Co Co1B 0.76353(10) 1.00582(10) 0.52753(9) 0.0223(2) Uani d PDU 0.843(2) A 2
N N1A 0.742(2) 1.0453(18) 0.6155(9) 0.024(3) Uani d PDU 0.157(2) A 1
N N2A 0.8814(19) 0.891(2) 0.5268(17) 0.025(3) Uani d PDU 0.157(2) A 1
N N3A 0.732(3) 0.954(2) 0.3241(11) 0.032(3) Uani d PDU 0.157(2) A 1
N N4A 0.587(3) 1.110(3) 0.421(2) 0.028(3) Uani d PDU 0.157(2) A 1
N N1B 0.7440(4) 0.9593(4) 0.3783(3) 0.0234(9) Uani d PDU 0.843(2) A 2
N N2B 0.6149(4) 1.1141(4) 0.4772(3) 0.0255(11) Uani d PDU 0.843(2) A 2
N N3B 0.7781(4) 1.0496(4) 0.6746(3) 0.0219(9) Uani d PDU 0.843(2) A 2
N N4B 0.9092(4) 0.8946(4) 0.5808(3) 0.0232(11) Uani d PDU 0.843(2) A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C21A . 1.506(13) ?
C1A C20A . 1.543(10) ?
C1A C2A . 1.559(18) ?
C2A C3A . 1.435(17) ?
C3A N1A . 1.39(3) ?
C3A C4A . 1.401(17) ?
C4A N2A . 1.38(3) ?
C4A C5A . 1.436(18) ?
C5A C6A . 1.351(18) ?
C6A C7A . 1.464(18) ?
C6A C24A . 1.516(13) ?
C7A C8A . 1.363(17) ?
C7A N2A . 1.39(3) ?
C8A C9A . 1.380(17) ?
C9A C10A . 1.456(18) ?
C10A N3A . 1.21(3) ?
C10A C11A . 1.351(17) ?
C11A C12A . 1.355(17) ?
C11A C27A . 1.471(13) ?
C12A C13A . 1.377(16) ?
C13A C14A . 1.370(16) ?
C13A N3A . 1.54(3) ?
C14A N4A . 1.36(3) ?
C14A C15A . 1.401(17) ?
C15A C16A . 1.362(17) ?
C16A C17A . 1.435(18) ?
C16A C30A . 1.509(13) ?
C17A C18A . 1.321(17) ?
C17A N4A . 1.37(3) ?
C18A C19A . 1.412(17) ?
C19A C20A . 1.365(17) ?
C20A N1A . 1.44(2) ?
C21A C22A . 1.517(13) ?
C22A C23A . 1.504(9) ?
C24A C25A . 1.496(13) ?
C25A C26A . 1.515(14) ?
C27A C28A . 1.510(13) ?
C28A C29A . 1.502(14) ?
C30A C31A . 1.504(13) ?
C31A C32A . 1.512(14) ?
C1B C21B . 1.476(6) ?
C1B C2B . 1.537(6) ?
C1B C20B . 1.542(6) ?
C2B C3B . 1.450(6) ?
C3B N1B . 1.366(6) ?
C3B C4B . 1.372(6) ?
C4B N2B . 1.364(5) ?
C4B C5B . 1.431(6) ?
C5B C6B . 1.346(6) ?
C6B C7B . 1.462(6) ?
C6B C24B . 1.504(5) ?
C7B N2B . 1.356(6) ?
C7B C8B . 1.377(6) ?
C8B C9B . 1.373(6) ?
C9B C10B . 1.422(6) ?
C10B N3B . 1.372(5) ?
C10B C11B . 1.423(6) ?
C11B C12B . 1.376(6) ?
C11B C27B . 1.478(5) ?
C12B C13B . 1.400(6) ?
C13B C14B . 1.393(6) ?
C13B N3B . 1.400(5) ?
C14B N4B . 1.353(5) ?
C14B C15B . 1.419(6) ?
C15B C16B . 1.349(6) ?
C16B C17B . 1.443(6) ?
C16B C30B . 1.503(5) ?
C17B C18B . 1.341(6) ?
C17B N4B . 1.395(6) ?
C18B C19B . 1.407(6) ?
C19B C20B . 1.369(6) ?
C20B N1B . 1.374(6) ?
C21B C22B . 1.452(5) ?
C22B C23B . 1.504(6) ?
C24B C25B . 1.505(5) ?
C25B C26B . 1.522(5) ?
C27B C28B . 1.531(6) ?
C28B C29B . 1.502(6) ?
C30B C31B . 1.516(5) ?
C31B C32B . 1.509(5) ?
Co1A N3A . 1.871(10) ?
Co1A N4A . 1.916(10) ?
Co1A N2A . 1.917(10) ?
Co1A N1A . 1.928(10) ?
Co1B N3B . 1.896(4) ?
Co1B N2B . 1.910(4) ?
Co1B N4B . 1.915(4) ?
Co1B N1B . 1.926(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C21A C1A C20A . . 112.0(11) ?
C21A C1A C2A . . 111.0(12) ?
C20A C1A C2A . . 100.4(13) ?
C3A C2A C1A . . 105.0(14) ?
N1A C3A C4A . . 116.6(19) ?
N1A C3A C2A . . 117.7(15) ?
C4A C3A C2A . . 126.(2) ?
N2A C4A C3A . . 113.(2) ?
N2A C4A C5A . . 110.6(15) ?
C3A C4A C5A . . 136.(2) ?
C6A C5A C4A . . 109.5(16) ?
C5A C6A C7A . . 103.6(16) ?
C5A C6A C24A . . 134.(2) ?
C7A C6A C24A . . 122.1(19) ?
C8A C7A N2A . . 123.(2) ?
C8A C7A C6A . . 124.(2) ?
N2A C7A C6A . . 112.4(16) ?
C7A C8A C9A . . 139.(2) ?
C8A C9A C10A . . 124.(2) ?
N3A C10A C11A . . 108.4(17) ?
N3A C10A C9A . . 135.(2) ?
C11A C10A C9A . . 117.(2) ?
C12A C11A C10A . . 111.7(12) ?
C12A C11A C27A . . 117.(2) ?
C10A C11A C27A . . 124.1(19) ?
C11A C12A C13A . . 106.8(12) ?
C12A C13A C14A . . 144.2(16) ?
C12A C13A N3A . . 100.3(12) ?
C14A C13A N3A . . 114.6(13) ?
N4A C14A C13A . . 117.7(18) ?
N4A C14A C15A . . 111.5(15) ?
C13A C14A C15A . . 129.9(19) ?
C16A C15A C14A . . 105.1(16) ?
C15A C16A C17A . . 108.8(16) ?
C15A C16A C30A . . 125.6(19) ?
C17A C16A C30A . . 125.(2) ?
C18A C17A N4A . . 130.(2) ?
C18A C17A C16A . . 123.(2) ?
N4A C17A C16A . . 107.2(17) ?
C17A C18A C19A . . 135.(2) ?
C20A C19A C18A . . 130.(2) ?
C19A C20A N1A . . 126.4(16) ?
C19A C20A C1A . . 119.8(16) ?
N1A C20A C1A . . 113.8(14) ?
C1A C21A C22A . . 109.9(11) ?
C23A C22A C21A . . 108.3(11) ?
C25A C24A C6A . . 111.(2) ?
C24A C25A C26A . . 114.(2) ?
C11A C27A C28A . . 111.5(14) ?
C29A C28A C27A . . 110.2(14) ?
C31A C30A C16A . . 115.(2) ?
C30A C31A C32A . . 111.(2) ?
C21B C1B C2B . . 114.3(4) ?
C21B C1B C20B . . 114.2(4) ?
C2B C1B C20B . . 102.2(4) ?
C3B C2B C1B . . 104.4(4) ?
N1B C3B C4B . . 115.0(4) ?
N1B C3B C2B . . 114.1(4) ?
C4B C3B C2B . . 130.9(4) ?
N2B C4B C3B . . 117.1(4) ?
N2B C4B C5B . . 109.5(4) ?
C3B C4B C5B . . 133.2(5) ?
C6B C5B C4B . . 107.1(4) ?
C5B C6B C7B . . 107.3(5) ?
C5B C6B C24B . . 127.0(4) ?
C7B C6B C24B . . 125.6(4) ?
N2B C7B C8B . . 130.1(5) ?
N2B C7B C6B . . 108.1(4) ?
C8B C7B C6B . . 121.8(5) ?
C9B C8B C7B . . 132.0(5) ?
C8B C9B C10B . . 132.7(5) ?
N3B C10B C9B . . 126.1(4) ?
N3B C10B C11B . . 111.6(4) ?
C9B C10B C11B . . 122.3(4) ?
C12B C11B C10B . . 106.3(4) ?
C12B C11B C27B . . 126.5(4) ?
C10B C11B C27B . . 127.2(4) ?
C11B C12B C13B . . 106.9(4) ?
C12B C13B C14B . . 134.5(4) ?
C12B C13B N3B . . 111.4(4) ?
C14B C13B N3B . . 114.0(4) ?
N4B C14B C13B . . 115.6(4) ?
N4B C14B C15B . . 110.8(4) ?
C13B C14B C15B . . 133.5(4) ?
C16B C15B C14B . . 106.9(4) ?
C15B C16B C17B . . 107.8(4) ?
C15B C16B C30B . . 128.2(4) ?
C17B C16B C30B . . 124.0(4) ?
C18B C17B N4B . . 128.1(5) ?
C18B C17B C16B . . 124.1(5) ?
N4B C17B C16B . . 107.8(4) ?
C17B C18B C19B . . 134.5(5) ?
C20B C19B C18B . . 131.6(5) ?
N1B C20B C19B . . 129.6(5) ?
N1B C20B C1B . . 110.8(4) ?
C19B C20B C1B . . 119.6(4) ?
C22B C21B C1B . . 115.7(5) ?
C21B C22B C23B . . 112.1(5) ?
C25B C24B C6B . . 115.1(4) ?
C24B C25B C26B . . 113.3(4) ?
C11B C27B C28B . . 113.8(4) ?
C29B C28B C27B . . 113.8(4) ?
C16B C30B C31B . . 114.2(4) ?
C32B C31B C30B . . 111.4(4) ?
N3A Co1A N4A . . 89.3(12) ?
N3A Co1A N2A . . 95.6(11) ?
N4A Co1A N2A . . 174.7(12) ?
N3A Co1A N1A . . 176.8(11) ?
N4A Co1A N1A . . 91.4(11) ?
N2A Co1A N1A . . 83.5(10) ?
N3B Co1B N2B . . 95.14(17) ?
N3B Co1B N4B . . 83.88(16) ?
N2B Co1B N4B . . 178.2(2) ?
N3B Co1B N1B . . 178.50(19) ?
N2B Co1B N1B . . 84.26(17) ?
N4B Co1B N1B . . 96.67(18) ?
C3A N1A C20A . . 103.1(12) ?
C3A N1A Co1A . . 111.9(13) ?
C20A N1A Co1A . . 144.8(15) ?
C4A N2A C7A . . 103.8(14) ?
C4A N2A Co1A . . 114.7(15) ?
C7A N2A Co1A . . 141.4(17) ?
C10A N3A C13A . . 111.0(15) ?
C10A N3A Co1A . . 140.(2) ?
C13A N3A Co1A . . 106.7(14) ?
C17A N4A C14A . . 107.0(15) ?
C17A N4A Co1A . . 142.(2) ?
C14A N4A Co1A . . 110.6(16) ?
C3B N1B C20B . . 108.6(4) ?
C3B N1B Co1B . . 112.0(3) ?
C20B N1B Co1B . . 139.3(3) ?
C7B N2B C4B . . 108.0(4) ?
C7B N2B Co1B . . 140.5(3) ?
C4B N2B Co1B . . 111.5(3) ?
C10B N3B C13B . . 103.8(4) ?
C10B N3B Co1B . . 143.1(3) ?
C13B N3B Co1B . . 113.0(3) ?
C14B N4B C17B . . 106.6(4) ?
C14B N4B Co1B . . 113.4(3) ?
C17B N4B Co1B . . 140.0(3) ?

