# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2325614'
loop_
_audit_author_name
_audit_author_address
'Ivan Potocnak'
;PJ Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-03-25 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         'C28 H20 Cu N18'
_chemical_formula_sum            'C28 H20 Cu N18'
_chemical_formula_weight         672.16

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.1722(3)
_cell_length_b                   9.1044(3)
_cell_length_c                   10.0931(4)
_cell_angle_alpha                91.450(3)
_cell_angle_beta                 113.458(3)
_cell_angle_gamma                96.047(3)
_cell_volume                     683.19(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7114
_cell_measurement_theta_min      4.1510
_cell_measurement_theta_max      29.2530

_exptl_crystal_description       prism
_exptl_crystal_colour            blue-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             343
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.257
_exptl_absorpt_coefficient_mu    0.859
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_reflns_number            9544
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.322
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2823
_reflns_number_gt                2745
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+0.5533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2823
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_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
Cu01 Cu 0.500000 0.000000 0.500000 0.01288(8) Uani 1 2 d S . P . .
N6 N 0.26068(16) 0.08722(13) 0.44858(13) 0.0125(2) Uani 1 1 d . . . . .
N4 N 0.54775(16) 0.41650(13) 0.66148(13) 0.0121(2) Uani 1 1 d . . . . .
N2 N 0.59177(16) 0.20361(13) 0.58933(13) 0.0133(2) Uani 1 1 d . . . . .
N1 N 0.75698(16) 0.28259(14) 0.66101(13) 0.0141(3) Uani 1 1 d . . . . .
N5 N 0.83057(17) 0.65651(14) 0.82477(14) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.45580(18) 0.53031(15) 0.68701(15) 0.0165(3) Uani 1 1 d . . . . .
N7 N 0.33908(19) 0.09342(15) 0.00776(15) 0.0218(3) Uani 1 1 d . . . . .
N8 N 0.50099(19) 0.07443(16) 0.26997(15) 0.0215(3) Uani 1 1 d . . . . .
N9 N 0.37660(19) 0.30092(16) -0.13323(15) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.46654(19) 0.28416(16) 0.58899(15) 0.0122(3) Uani 1 1 d . . . . .
C14 C 0.27776(19) 0.22429(16) 0.51217(15) 0.0125(3) Uani 1 1 d . . . . .
C10 C 0.0956(2) 0.02181(17) 0.36510(16) 0.0150(3) Uani 1 1 d . . . . .
H10 H 0.082624 -0.073451 0.318800 0.018 Uiso 1 1 calc R U . . .
C11 C -0.0577(2) 0.08793(17) 0.34351(16) 0.0167(3) Uani 1 1 d . . . . .
H11 H -0.173114 0.039604 0.281625 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4307(2) 0.09043(16) 0.14757(17) 0.0160(3) Uani 1 1 d . . . . .
C15 C 0.8752(2) 0.52639(16) 0.79218(15) 0.0135(3) Uani 1 1 d . . . . .
C5 C 0.72834(19) 0.41124(16) 0.70545(15) 0.0128(3) Uani 1 1 d . . . . .
C9 C 0.36558(19) 0.20719(17) -0.06123(16) 0.0157(3) Uani 1 1 d . . . . .
C13 C 0.1305(2) 0.29543(17) 0.49884(16) 0.0153(3) Uani 1 1 d . . . . .
H13 H 0.146029 0.390079 0.547109 0.018 Uiso 1 1 calc R U . . .
C16 C 1.0507(2) 0.49391(17) 0.83854(16) 0.0161(3) Uani 1 1 d . . . . .
H16 H 1.075720 0.401088 0.811049 0.019 Uiso 1 1 calc R U . . .
C12 C -0.0404(2) 0.22476(17) 0.41310(16) 0.0167(3) Uani 1 1 d . . . . .
H12 H -0.143932 0.270128 0.402553 0.020 Uiso 1 1 calc R U . . .
C19 C 0.9665(2) 0.75736(17) 0.90910(17) 0.0189(3) Uani 1 1 d . . . . .
H19 H 0.938632 0.850119 0.933801 0.023 Uiso 1 1 calc R U . . .
C18 C 1.1456(2) 0.73404(17) 0.96232(17) 0.0198(3) Uani 1 1 d . . . . .
H18 H 1.237225 0.808629 1.022759 0.024 Uiso 1 1 calc R U . . .
C17 C 1.1884(2) 0.60004(17) 0.92581(17) 0.0182(3) Uani 1 1 d . . . . .
H17 H 1.310103 0.581318 0.960037 0.022 Uiso 1 1 calc R U . . .
H1N3 H 0.429(3) 0.501(2) 0.761(2) 0.026(5) Uiso 1 1 d . . . . .
H2N3 H 0.538(3) 0.606(2) 0.722(2) 0.027(5) Uiso 1 1 d . . . . .


_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
Cu01 N2 1.9738(12) . ?
Cu01 N2 1.9738(12) 2_656 ?
Cu01 N6 2.0652(12) 2_656 ?
Cu01 N6 2.0652(12) . ?
Cu01 N8 2.4378(14) 2_656 ?
Cu01 N8 2.4378(14) . ?
N6 C10 1.3361(19) . ?
N6 C14 1.3566(19) . ?
N4 C3 1.3519(19) . ?
N4 C5 1.3681(19) . ?
N4 N3 1.4175(17) . ?
N2 C3 1.3194(19) . ?
N2 N1 1.3619(17) . ?
N1 C5 1.3201(19) . ?
N5 C19 1.340(2) . ?
N5 C15 1.3460(19) . ?
N3 H1N3 0.90(2) . ?
N3 H2N3 0.87(2) . ?
N7 C9 1.309(2) . ?
N7 C8 1.311(2) . ?
N8 C8 1.157(2) . ?
N9 C9 1.154(2) . ?
C3 C14 1.459(2) . ?
C14 C13 1.388(2) . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(2) . ?
C11 H11 0.9500 . ?
C15 C16 1.388(2) . ?
C15 C5 1.469(2) . ?
C13 C12 1.390(2) . ?
C13 H13 0.9500 . ?
C16 C17 1.384(2) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C19 C18 1.385(2) . ?
C19 H19 0.9500 . ?
C18 C17 1.384(2) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?

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
N2 Cu01 N2 180.0 . 2_656 ?
N2 Cu01 N6 100.17(5) . 2_656 ?
N2 Cu01 N6 79.83(5) 2_656 2_656 ?
N2 Cu01 N6 79.83(5) . . ?
N2 Cu01 N6 100.17(5) 2_656 . ?
N6 Cu01 N6 180.0 2_656 . ?
N2 Cu01 N8 88.78(5) . 2_656 ?
N2 Cu01 N8 91.22(5) 2_656 2_656 ?
N6 Cu01 N8 88.68(5) 2_656 2_656 ?
N6 Cu01 N8 91.32(5) . 2_656 ?
N2 Cu01 N8 91.22(5) . . ?
N2 Cu01 N8 88.78(5) 2_656 . ?
N6 Cu01 N8 91.32(5) 2_656 . ?
N6 Cu01 N8 88.68(5) . . ?
N8 Cu01 N8 180.0 2_656 . ?
C10 N6 C14 118.27(12) . . ?
C10 N6 Cu01 127.18(10) . . ?
C14 N6 Cu01 114.51(10) . . ?
C3 N4 C5 105.78(12) . . ?
C3 N4 N3 124.48(12) . . ?
C5 N4 N3 129.71(12) . . ?
C3 N2 N1 109.52(12) . . ?
C3 N2 Cu01 114.56(10) . . ?
N1 N2 Cu01 135.78(10) . . ?
C5 N1 N2 106.10(12) . . ?
C19 N5 C15 116.47(13) . . ?
N4 N3 H1N3 103.9(13) . . ?
N4 N3 H2N3 104.3(13) . . ?
H1N3 N3 H2N3 105.9(18) . . ?
C9 N7 C8 120.91(14) . . ?
C8 N8 Cu01 152.66(12) . . ?
N2 C3 N4 108.50(13) . . ?
N2 C3 C14 119.19(13) . . ?
N4 C3 C14 132.26(13) . . ?
N6 C14 C13 122.49(13) . . ?
N6 C14 C3 111.09(12) . . ?
C13 C14 C3 126.39(13) . . ?
N6 C10 C11 122.43(14) . . ?
N6 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 119.14(14) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N8 C8 N7 173.11(17) . . ?
N5 C15 C16 123.90(14) . . ?
N5 C15 C5 117.64(13) . . ?
C16 C15 C5 118.44(13) . . ?
N1 C5 N4 110.09(13) . . ?
N1 C5 C15 122.67(13) . . ?
N4 C5 C15 127.23(13) . . ?
N9 C9 N7 173.76(17) . . ?
C14 C13 C12 118.36(14) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C17 C16 C15 118.36(14) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C11 C12 C13 119.23(14) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N5 C19 C18 123.71(15) . . ?
N5 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C17 C18 C19 118.79(15) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C16 C17 C18 118.77(15) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 N1 0.95 2.39 3.1813(19) 140.4 2_656 yes
C13 H13 N3 0.95 2.53 3.134(2) 121.4 . yes
C16 H16 N9 0.95 2.57 3.266(2) 130.6 1_656 yes
N3 H1N3 N9 0.90(2) 2.22(2) 2.986(2) 143.0(17) 1_556 yes
N3 H2N3 N5 0.87(2) 2.18(2) 2.9019(19) 139.9(18) . yes

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 'from synthesis'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2325615'
loop_
_audit_author_name
_audit_author_address
'Ivan Potocnak'
;PJ Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-03-25 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         'C28 H20 Co N18'
_chemical_formula_sum            'C28 H20 Co N18'
_chemical_formula_weight         667.55

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.4607(2)
_cell_length_b                   15.9166(2)
_cell_length_c                   21.7242(3)
_cell_angle_alpha                83.1750(10)
_cell_angle_beta                 73.6970(10)
_cell_angle_gamma                75.3060(10)
_cell_volume                     4315.44(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    25957
_cell_measurement_theta_min      3.4760
_cell_measurement_theta_max      76.0760

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             2046
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    5.150
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_reflns_number            79163
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.874
_diffrn_reflns_theta_max         76.345
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17767
_reflns_number_gt                15029
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+1.2480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17767
_refine_ls_number_parameters     1341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_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 0.500000 0.000000 0.000000 0.01297(8) Uani 1 2 d S . P . .
Co2 Co 0.500000 0.500000 0.000000 0.01275(8) Uani 1 2 d S . P . .
Co3 Co 0.83619(2) 0.50277(2) 0.34100(2) 0.01344(6) Uani 1 1 d . . . . .
Co4 Co 0.83359(2) 0.00476(2) 0.33696(2) 0.01365(7) Uani 1 1 d . . . . .
N63 N 0.70836(10) 0.61618(8) 0.34531(6) 0.0157(2) Uani 1 1 d . . . . .
N4 N 0.52873(10) 0.01258(8) 0.18272(6) 0.0138(2) Uani 1 1 d . . . . .
N65 N 0.79154(10) 0.12437(8) 0.28298(6) 0.0150(2) Uani 1 1 d . . . . .
N64 N 0.87393(10) -0.11498(8) 0.39123(6) 0.0156(2) Uani 1 1 d . . . . .
N44 N 0.86540(10) 0.01862(8) 0.51889(6) 0.0138(2) Uani 1 1 d . . . . .
N6 N 0.53961(10) -0.12049(8) 0.05411(6) 0.0150(2) Uani 1 1 d . . . . .
N61 N 0.37332(10) 0.61398(8) 0.00206(6) 0.0152(2) Uani 1 1 d . . . . .
N43 N 0.53027(10) 0.47373(8) 0.42293(6) 0.0140(2) Uani 1 1 d . . . . .
N13 N 0.68129(10) 0.37634(8) 0.41557(6) 0.0155(2) Uani 1 1 d . . . . .
N42 N 1.13878(10) 0.53065(8) 0.24499(6) 0.0144(2) Uani 1 1 d . . . . .
N45 N 0.79805(10) -0.01048(8) 0.15628(6) 0.0142(2) Uani 1 1 d . . . . .
N21 N 0.36331(10) 0.45387(8) 0.04849(6) 0.0158(2) Uani 1 1 d . . . . .
N11 N 0.34120(10) 0.37624(8) 0.07513(6) 0.0159(2) Uani 1 1 d . . . . .
N62 N 0.96435(10) 0.38908(8) 0.33235(6) 0.0155(2) Uani 1 1 d . . . . .
N23 N 0.70200(10) 0.45523(8) 0.39146(6) 0.0162(2) Uani 1 1 d . . . . .
N14 N 0.83173(10) 0.12467(8) 0.44718(6) 0.0161(2) Uani 1 1 d . . . . .
N41 N 0.19120(10) 0.47557(8) 0.08296(6) 0.0149(2) Uani 1 1 d . . . . .
N31 N 0.08205(10) 0.51782(9) 0.09395(7) 0.0188(3) Uani 1 1 d . . . . .
N24 N 0.84465(10) 0.04684(8) 0.42211(6) 0.0159(3) Uani 1 1 d . . . . .
N12 N 0.98736(10) 0.62931(8) 0.26203(6) 0.0164(2) Uani 1 1 d . . . . .
N15 N 0.83407(10) -0.11577(8) 0.22786(6) 0.0165(2) Uani 1 1 d . . . . .
N35 N 0.77641(11) 0.03677(9) 0.10009(6) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.50650(10) 0.04119(8) 0.08627(6) 0.0159(3) Uani 1 1 d . . . . .
N22 N 0.96900(10) 0.55089(8) 0.28927(6) 0.0162(2) Uani 1 1 d . . . . .
N1 N 0.49214(10) 0.11896(8) 0.11175(6) 0.0164(3) Uani 1 1 d . . . . .
N3 N 0.55143(11) -0.03513(9) 0.23843(6) 0.0169(3) Uani 1 1 d . . . . .
N5 N 0.51997(11) 0.13891(9) 0.27051(6) 0.0184(3) Uani 1 1 d . . . . .
N54 N 0.85566(11) 0.14570(9) 0.60675(6) 0.0190(3) Uani 1 1 d . . . . .
N32 N 1.24796(10) 0.48900(9) 0.22639(7) 0.0191(3) Uani 1 1 d . . . . .
N33 N 0.42155(10) 0.51315(9) 0.42764(7) 0.0183(3) Uani 1 1 d . . . . .
N55 N 0.80973(11) -0.13851(9) 0.06848(6) 0.0192(3) Uani 1 1 d . . . . .
N82 N 0.85859(11) 0.52515(9) 0.42922(6) 0.0202(3) Uani 1 1 d . . . . .
N53 N 0.41315(11) 0.34497(9) 0.48315(6) 0.0197(3) Uani 1 1 d . . . . .
N34 N 0.88530(11) -0.02912(9) 0.57520(6) 0.0174(3) Uani 1 1 d . . . . .
N25 N 0.82120(11) -0.03778(8) 0.25252(6) 0.0166(3) Uani 1 1 d . . . . .
N84 N 0.99604(11) 0.00079(9) 0.29543(6) 0.0206(3) Uani 1 1 d . . . . .
N83 N 0.81236(11) 0.48094(9) 0.25342(6) 0.0201(3) Uani 1 1 d . . . . .
N8 N 0.66335(11) -0.00180(9) -0.03791(6) 0.0206(3) Uani 1 1 d . . . . .
N52 N 1.24935(11) 0.65975(9) 0.17546(7) 0.0218(3) Uani 1 1 d . . . . .
N85 N 0.67079(11) 0.00594(9) 0.37766(6) 0.0209(3) Uani 1 1 d . . . . .
N51 N 0.07327(11) 0.35115(9) 0.15266(6) 0.0220(3) Uani 1 1 d . . . . .
N81 N 0.51548(11) 0.52652(9) 0.08851(6) 0.0204(3) Uani 1 1 d . . . . .
C5 C 0.50492(12) 0.10082(9) 0.17050(7) 0.0148(3) Uani 1 1 d . . . . .
C154 C 0.83077(12) 0.17352(10) 0.55077(7) 0.0155(3) Uani 1 1 d . . . . .
C35 C 0.79852(12) 0.02545(10) 0.20963(7) 0.0148(3) Uani 1 1 d . . . . .
C14 C 0.54844(11) -0.11358(10) 0.11363(7) 0.0148(3) Uani 1 1 d . . . . .
C34 C 0.86552(12) -0.01664(10) 0.46515(7) 0.0150(3) Uani 1 1 d . . . . .
C32 C 1.05973(12) 0.49192(10) 0.27846(7) 0.0153(3) Uani 1 1 d . . . . .
C155 C 0.83252(12) -0.16585(10) 0.12516(7) 0.0158(3) Uani 1 1 d . . . . .
C52 C 1.09079(12) 0.61626(10) 0.23572(7) 0.0150(3) Uani 1 1 d . . . . .
C145 C 0.77987(12) 0.11665(10) 0.22405(7) 0.0150(3) Uani 1 1 d . . . . .
C142 C 1.06258(12) 0.40094(10) 0.30152(7) 0.0154(3) Uani 1 1 d . . . . .
C54 C 0.84327(12) 0.10680(10) 0.50618(7) 0.0151(3) Uani 1 1 d . . . . .
C53 C 0.57670(12) 0.38825(10) 0.43370(7) 0.0147(3) Uani 1 1 d . . . . .
C33 C 0.61105(12) 0.51332(10) 0.39580(7) 0.0148(3) Uani 1 1 d . . . . .
C31 C 0.27327(12) 0.51320(10) 0.05341(7) 0.0151(3) Uani 1 1 d . . . . .
C55 C 0.82083(12) -0.09845(10) 0.16913(7) 0.0151(3) Uani 1 1 d . . . . .
C15 C 0.49368(12) 0.16723(10) 0.21507(7) 0.0157(3) Uani 1 1 d . . . . .
N91 N 0.54566(13) 0.47183(11) 0.28917(7) 0.0337(4) Uani 1 1 d . . . . .
C10 C 0.55715(12) -0.20038(10) 0.03337(7) 0.0169(3) Uani 1 1 d . . . . .
H10 H 0.550624 -0.205715 -0.008331 0.020 Uiso 1 1 calc R U . . .
C3 C 0.52912(12) -0.02267(10) 0.12882(7) 0.0146(3) Uani 1 1 d . . . . .
C105 C 0.77373(12) 0.20444(10) 0.30322(7) 0.0170(3) Uani 1 1 d . . . . .
H105 H 0.782831 0.210177 0.344206 0.020 Uiso 1 1 calc R U . . .
C141 C 0.27332(12) 0.60310(10) 0.02883(7) 0.0160(3) Uani 1 1 d . . . . .
N92 N 0.74556(13) 0.52701(11) 0.63947(7) 0.0331(4) Uani 1 1 d . . . . .
C104 C 0.89053(12) -0.19467(10) 0.37090(7) 0.0175(3) Uani 1 1 d . . . . .
H104 H 0.883021 -0.200123 0.329454 0.021 Uiso 1 1 calc R U . . .
C143 C 0.60922(12) 0.60339(10) 0.37136(7) 0.0158(3) Uani 1 1 d . . . . .
C102 C 0.95440(13) 0.30906(10) 0.35484(7) 0.0180(3) Uani 1 1 d . . . . .
H102 H 0.885536 0.300705 0.376665 0.022 Uiso 1 1 calc R U . . .
C103 C 0.71885(13) 0.69526(10) 0.32051(7) 0.0179(3) Uani 1 1 d . . . . .
H103 H 0.788439 0.704179 0.301837 0.021 Uiso 1 1 calc R U . . .
C101 C 0.38566(13) 0.69291(10) -0.02208(7) 0.0177(3) Uani 1 1 d . . . . .
H101 H 0.455649 0.700552 -0.041402 0.021 Uiso 1 1 calc R U . . .
C153 C 0.51901(12) 0.31970(10) 0.46136(7) 0.0155(3) Uani 1 1 d . . . . .
C161 C 0.23172(13) 0.23595(10) 0.12643(7) 0.0189(3) Uani 1 1 d . . . . .
H161 H 0.306293 0.219056 0.108118 0.023 Uiso 1 1 calc R U . . .
C51 C 0.23646(12) 0.39007(10) 0.09541(7) 0.0155(3) Uani 1 1 d . . . . .
C144 C 0.88384(12) -0.10777(10) 0.45035(7) 0.0154(3) Uani 1 1 d . . . . .
C162 C 1.08836(13) 0.77126(10) 0.20285(7) 0.0186(3) Uani 1 1 d . . . . .
H162 H 1.013880 0.786290 0.221889 0.022 Uiso 1 1 calc R U . . .
C114 C 0.91836(13) -0.26996(10) 0.40796(8) 0.0201(3) Uani 1 1 d . . . . .
H114 H 0.930616 -0.325675 0.391884 0.024 Uiso 1 1 calc R U . . .
C11 C 0.58444(13) -0.27564(10) 0.07038(8) 0.0196(3) Uani 1 1 d . . . . .
H11 H 0.597290 -0.331299 0.054086 0.024 Uiso 1 1 calc R U . . .
C113 C 0.63221(13) 0.76532(10) 0.32080(8) 0.0207(3) Uani 1 1 d . . . . .
H113 H 0.642380 0.820960 0.303034 0.025 Uiso 1 1 calc R U . . .
C115 C 0.74258(12) 0.27941(10) 0.26701(7) 0.0192(3) Uani 1 1 d . . . . .
H115 H 0.729073 0.335173 0.283276 0.023 Uiso 1 1 calc R U . . .
C163 C 0.57523(13) 0.23321(10) 0.46374(7) 0.0181(3) Uani 1 1 d . . . . .
H163 H 0.650545 0.218018 0.448386 0.022 Uiso 1 1 calc R U . . .
C152 C 1.14546(12) 0.68498(10) 0.20300(7) 0.0163(3) Uani 1 1 d . . . . .
C164 C 0.79437(12) 0.26068(10) 0.53385(7) 0.0189(3) Uani 1 1 d . . . . .
H164 H 0.778413 0.277668 0.493627 0.023 Uiso 1 1 calc R U . . .
C135 C 0.75135(12) 0.18839(10) 0.18411(7) 0.0180(3) Uani 1 1 d . . . . .
H135 H 0.745487 0.181176 0.142584 0.022 Uiso 1 1 calc R U . . .
C193 C 0.35957(13) 0.28272(11) 0.50691(8) 0.0243(3) Uani 1 1 d . . . . .
H193 H 0.284307 0.299639 0.522033 0.029 Uiso 1 1 calc R U . . .
N73 N 0.75075(14) 0.49177(13) 0.15633(8) 0.0398(4) Uani 1 1 d . . . . .
C151 C 0.17787(12) 0.32326(10) 0.12613(7) 0.0162(3) Uani 1 1 d . . . . .
C175 C 0.87830(13) -0.31490(11) 0.10050(8) 0.0221(3) Uani 1 1 d . . . . .
H175 H 0.900127 -0.375035 0.111544 0.026 Uiso 1 1 calc R U . . .
N72 N 0.87868(14) 0.53878(13) 0.53665(7) 0.0395(4) Uani 1 1 d . . . . .
C16 C 0.45708(12) 0.25464(10) 0.19848(7) 0.0185(3) Uani 1 1 d . . . . .
H16 H 0.439694 0.271997 0.158684 0.022 Uiso 1 1 calc R U . . .
C191 C 0.01838(14) 0.29074(12) 0.17940(8) 0.0271(4) Uani 1 1 d . . . . .
H191 H -0.055761 0.309447 0.198449 0.033 Uiso 1 1 calc R U . . .
N71 N 0.47169(14) 0.55342(12) 0.20293(7) 0.0392(4) Uani 1 1 d . . . . .
C125 C 0.73158(13) 0.27112(10) 0.20644(8) 0.0202(3) Uani 1 1 d . . . . .
H125 H 0.710782 0.321354 0.180525 0.024 Uiso 1 1 calc R U . . .
C112 C 1.04001(13) 0.23748(10) 0.34781(7) 0.0203(3) Uani 1 1 d . . . . .
H112 H 1.029968 0.181194 0.363801 0.024 Uiso 1 1 calc R U . . .
C185 C 0.85794(14) -0.28779(11) 0.04106(8) 0.0238(3) Uani 1 1 d . . . . .
H185 H 0.867256 -0.328887 0.010390 0.029 Uiso 1 1 calc R U . . .
C111 C 0.30056(13) 0.76444(10) -0.02019(8) 0.0211(3) Uani 1 1 d . . . . .
H111 H 0.312200 0.819997 -0.037123 0.025 Uiso 1 1 calc R U . . .
C133 C 0.51854(13) 0.66969(10) 0.37318(8) 0.0195(3) Uani 1 1 d . . . . .
H133 H 0.449668 0.659084 0.391485 0.023 Uiso 1 1 calc R U . . .
C12 C 0.59256(13) -0.26786(10) 0.13164(8) 0.0203(3) Uani 1 1 d . . . . .
H12 H 0.610774 -0.318350 0.157971 0.024 Uiso 1 1 calc R U . . .
C123 C 0.53098(13) 0.75185(11) 0.34761(8) 0.0225(3) Uani 1 1 d . . . . .
H123 H 0.470404 0.798420 0.348532 0.027 Uiso 1 1 calc R U . . .
C18 C 0.47121(13) 0.28726(11) 0.30010(8) 0.0229(3) Uani 1 1 d . . . . .
H18 H 0.463358 0.327655 0.330974 0.027 Uiso 1 1 calc R U . . .
C82 C 0.86345(13) 0.52999(11) 0.48094(8) 0.0221(3) Uani 1 1 d . . . . .
C17 C 0.44681(13) 0.31552(11) 0.24189(8) 0.0214(3) Uani 1 1 d . . . . .
H17 H 0.423384 0.375814 0.231965 0.026 Uiso 1 1 calc R U . . .
C174 C 0.78203(13) 0.32209(11) 0.57728(8) 0.0220(3) Uani 1 1 d . . . . .
H174 H 0.758478 0.382274 0.567058 0.026 Uiso 1 1 calc R U . . .
N94 N 1.34705(14) -0.08302(13) 0.26938(10) 0.0446(5) Uani 1 1 d . . . . .
C81 C 0.50138(14) 0.53433(11) 0.14289(8) 0.0235(3) Uani 1 1 d . . . . .
C184 C 0.80470(14) 0.29419(11) 0.63617(8) 0.0246(3) Uani 1 1 d . . . . .
H184 H 0.795326 0.334759 0.667234 0.029 Uiso 1 1 calc R U . . .
C192 C 1.30152(14) 0.72199(12) 0.14864(8) 0.0266(4) Uani 1 1 d . . . . .
H192 H 1.375875 0.705070 0.129622 0.032 Uiso 1 1 calc R U . . .
C134 C 0.90960(12) -0.17961(10) 0.49094(7) 0.0185(3) Uani 1 1 d . . . . .
H134 H 0.914590 -0.172546 0.532700 0.022 Uiso 1 1 calc R U . . .
C131 C 0.18380(13) 0.67112(10) 0.03174(8) 0.0206(3) Uani 1 1 d . . . . .
H131 H 0.114384 0.661748 0.050259 0.025 Uiso 1 1 calc R U . . .
C165 C 0.86627(12) -0.25287(10) 0.14337(8) 0.0194(3) Uani 1 1 d . . . . .
H165 H 0.880670 -0.269350 0.184044 0.023 Uiso 1 1 calc R U . . .
C19 C 0.50712(14) 0.19917(11) 0.31207(7) 0.0220(3) Uani 1 1 d . . . . .
H19 H 0.523625 0.180208 0.351934 0.026 Uiso 1 1 calc R U . . .
C132 C 1.15258(12) 0.33316(10) 0.29326(8) 0.0201(3) Uani 1 1 d . . . . .
H132 H 1.220856 0.343213 0.271968 0.024 Uiso 1 1 calc R U . . .
C13 C 0.57386(12) -0.18570(10) 0.15416(7) 0.0183(3) Uani 1 1 d . . . . .
H13 H 0.578283 -0.178869 0.196093 0.022 Uiso 1 1 calc R U . . .
C124 C 0.92784(13) -0.26204(10) 0.46876(8) 0.0206(3) Uani 1 1 d . . . . .
H124 H 0.946625 -0.312426 0.495049 0.025 Uiso 1 1 calc R U . . .
C122 C 1.14064(13) 0.25026(11) 0.31683(8) 0.0230(3) Uani 1 1 d . . . . .
H122 H 1.200944 0.202668 0.311772 0.028 Uiso 1 1 calc R U . . .
C83 C 0.78890(14) 0.48571(11) 0.20604(8) 0.0249(3) Uani 1 1 d . . . . .
C173 C 0.51849(14) 0.17009(11) 0.48904(7) 0.0217(3) Uani 1 1 d . . . . .
H173 H 0.554396 0.110658 0.491667 0.026 Uiso 1 1 calc R U . . .
C92 C 0.80638(15) 0.53203(11) 0.58941(8) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.74966(13) 0.00520(11) -0.04441(7) 0.0203(3) Uani 1 1 d . . . . .
C91 C 0.51564(14) 0.50851(11) 0.24581(8) 0.0235(3) Uani 1 1 d . . . . .
C9 C 0.93101(14) -0.03364(13) -0.06260(9) 0.0276(4) Uani 1 1 d . . . . .
C195 C 0.82384(14) -0.19971(11) 0.02757(8) 0.0237(3) Uani 1 1 d . . . . .
H195 H 0.809650 -0.181637 -0.012999 0.028 Uiso 1 1 calc R U . . .
C183 C 0.40826(14) 0.19487(11) 0.51056(8) 0.0242(3) Uani 1 1 d . . . . .
H183 H 0.367292 0.152771 0.527345 0.029 Uiso 1 1 calc R U . . .
C172 C 1.14334(14) 0.83453(11) 0.17413(8) 0.0227(3) Uani 1 1 d . . . . .
H172 H 1.107005 0.893994 0.172803 0.027 Uiso 1 1 calc R U . . .
C121 C 0.19833(14) 0.75288(11) 0.00696(8) 0.0232(3) Uani 1 1 d . . . . .
H121 H 0.138718 0.800558 0.008590 0.028 Uiso 1 1 calc R U . . .
C85 C 0.58556(14) -0.00318(11) 0.38452(8) 0.0234(3) Uani 1 1 d . . . . .
N93 N 0.86753(16) 0.48835(13) 0.04624(8) 0.0451(5) Uani 1 1 d . . . . .
C182 C 1.25244(14) 0.80971(11) 0.14729(8) 0.0253(4) Uani 1 1 d . . . . .
H182 H 1.292412 0.851907 0.128464 0.030 Uiso 1 1 calc R U . . .
C181 C 0.06435(14) 0.20211(12) 0.18069(8) 0.0271(4) Uani 1 1 d . . . . .
H181 H 0.022241 0.161273 0.199243 0.033 Uiso 1 1 calc R U . . .
N9 N 1.01556(14) -0.07791(13) -0.07247(11) 0.0495(5) Uani 1 1 d . . . . .
N95 N 0.31986(14) 0.07323(13) 0.40130(11) 0.0510(5) Uani 1 1 d . . . . .
C94 C 1.26572(15) -0.04060(14) 0.26611(9) 0.0312(4) Uani 1 1 d . . . . .
C171 C 0.17323(14) 0.17448(11) 0.15426(8) 0.0232(3) Uani 1 1 d . . . . .
H171 H 0.207111 0.114387 0.155235 0.028 Uiso 1 1 calc R U . . .
C93 C 0.81723(16) 0.48861(12) 0.09821(8) 0.0282(4) Uani 1 1 d . . . . .
C95 C 0.40453(15) 0.03130(14) 0.39737(9) 0.0301(4) Uani 1 1 d . . . . .
C194 C 0.84115(14) 0.20609(11) 0.64835(8) 0.0236(3) Uani 1 1 d . . . . .
H194 H 0.856766 0.187399 0.688490 0.028 Uiso 1 1 calc R U . . .
C84 C 1.08461(14) 0.00219(12) 0.28018(9) 0.0272(4) Uani 1 1 d . . . . .
N75A N 0.4980(3) -0.02657(18) 0.3882(3) 0.0292(9) Uani 0.854(16) 1 d . . P . .
N75B N 0.4829(10) 0.002(2) 0.4210(16) 0.043(10) Uani 0.146(16) 1 d . . P . .
N74A N 1.1757(3) 0.0242(4) 0.2718(5) 0.0349(19) Uani 0.61(2) 1 d . . P . .
N74B N 1.1846(4) -0.0042(7) 0.2428(6) 0.031(3) Uani 0.39(2) 1 d . . P . .
N7 N 0.83954(12) 0.02460(10) -0.04898(8) 0.0291(3) Uani 1 1 d . . . . .
H34A H 0.8257(16) -0.0445(12) 0.5942(9) 0.018(5) Uiso 1 1 d . . . . .
H3B H 0.5548(17) 0.0071(14) 0.2629(10) 0.028(5) Uiso 1 1 d . . . . .
H35B H 0.8354(16) 0.0536(13) 0.0810(9) 0.022(5) Uiso 1 1 d . . . . .
H32A H 1.2780(16) 0.5317(13) 0.2006(9) 0.022(5) Uiso 1 1 d . . . . .
H33A H 0.3857(16) 0.4726(13) 0.4550(10) 0.026(5) Uiso 1 1 d . . . . .
H34B H 0.8902(17) 0.0118(15) 0.5991(11) 0.032(6) Uiso 1 1 d . . . . .
H3A H 0.4931(17) -0.0505(13) 0.2575(10) 0.025(5) Uiso 1 1 d . . . . .
H31A H 0.0471(16) 0.4758(14) 0.1220(10) 0.028(5) Uiso 1 1 d . . . . .
H32B H 1.2684(17) 0.4814(14) 0.2639(10) 0.026(5) Uiso 1 1 d . . . . .
H35A H 0.7744(18) -0.0061(15) 0.0773(11) 0.034(6) Uiso 1 1 d . . . . .
H31B H 0.0694(16) 0.5198(13) 0.0551(10) 0.021(5) Uiso 1 1 d . . . . .
H33B H 0.4131(18) 0.5108(15) 0.3868(11) 0.037(6) Uiso 1 1 d . . . . .


_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 N2 2.0887(12) . ?
Co1 N2 2.0888(12) 2_655 ?
Co1 N8 2.1144(14) . ?
Co1 N8 2.1144(14) 2_655 ?
Co1 N6 2.1544(12) . ?
Co1 N6 2.1544(12) 2_655 ?
Co2 N81 2.0930(13) 2_665 ?
Co2 N81 2.0931(13) . ?
Co2 N21 2.1089(12) 2_665 ?
Co2 N21 2.1089(12) . ?
Co2 N61 2.1467(13) . ?
Co2 N61 2.1467(13) 2_665 ?
Co3 N83 2.0976(14) . ?
Co3 N22 2.0993(12) . ?
Co3 N23 2.1029(12) . ?
Co3 N82 2.1054(14) . ?
Co3 N62 2.1451(13) . ?
Co3 N63 2.1452(13) . ?
Co4 N25 2.0916(13) . ?
Co4 N24 2.0959(13) . ?
Co4 N84 2.1061(14) . ?
Co4 N85 2.1165(14) . ?
Co4 N65 2.1484(13) . ?
Co4 N64 2.1488(13) . ?
N63 C103 1.3344(19) . ?
N63 C143 1.3525(19) . ?
N4 C3 1.3555(19) . ?
N4 C5 1.3699(19) . ?
N4 N3 1.4164(17) . ?
N65 C105 1.3393(19) . ?
N65 C145 1.3560(19) . ?
N64 C104 1.337(2) . ?
N64 C144 1.3491(19) . ?
N44 C34 1.3536(19) . ?
N44 C54 1.3699(19) . ?
N44 N34 1.4162(17) . ?
N6 C10 1.3415(19) . ?
N6 C14 1.3509(19) . ?
N61 C101 1.3346(19) . ?
N61 C141 1.3546(19) . ?
N43 C33 1.3515(19) . ?
N43 C53 1.3681(19) . ?
N43 N33 1.4181(18) . ?
N13 C53 1.3207(19) . ?
N13 N23 1.3667(17) . ?
N42 C32 1.3537(19) . ?
N42 C52 1.3697(19) . ?
N42 N32 1.4137(18) . ?
N45 C35 1.3542(19) . ?
N45 C55 1.3675(19) . ?
N45 N35 1.4180(17) . ?
N21 C31 1.320(2) . ?
N21 N11 1.3676(17) . ?
N11 C51 1.322(2) . ?
N62 C102 1.3345(19) . ?
N62 C142 1.3535(19) . ?
N23 C33 1.321(2) . ?
N14 C54 1.3233(19) . ?
N14 N24 1.3635(17) . ?
N41 C31 1.3555(19) . ?
N41 C51 1.3713(19) . ?
N41 N31 1.4170(18) . ?
N31 H31A 0.97(2) . ?
N31 H31B 0.90(2) . ?
N24 C34 1.3239(19) . ?
N12 C52 1.3202(19) . ?
N12 N22 1.3668(17) . ?
N15 C55 1.3247(19) . ?
N15 N25 1.3619(17) . ?
N35 H35B 0.88(2) . ?
N35 H35A 0.90(2) . ?
N2 C3 1.3259(19) . ?
N2 N1 1.3630(17) . ?
N22 C32 1.318(2) . ?
N1 C5 1.3236(19) . ?
N3 H3B 0.92(2) . ?
N3 H3A 0.86(2) . ?
N5 C19 1.341(2) . ?
N5 C15 1.3447(19) . ?
N54 C194 1.338(2) . ?
N54 C154 1.3464(19) . ?
N32 H32A 0.93(2) . ?
N32 H32B 0.92(2) . ?
N33 H33A 0.95(2) . ?
N33 H33B 0.93(2) . ?
N55 C195 1.339(2) . ?
N55 C155 1.3477(19) . ?
N82 C82 1.156(2) . ?
N53 C153 1.339(2) . ?
N53 C193 1.342(2) . ?
N34 H34A 0.87(2) . ?
N34 H34B 0.90(2) . ?
N25 C35 1.3249(19) . ?
N84 C84 1.149(2) . ?
N83 C83 1.147(2) . ?
N8 C8 1.163(2) . ?
N52 C152 1.333(2) . ?
N52 C192 1.342(2) . ?
N85 C85 1.159(2) . ?
N51 C191 1.340(2) . ?
N51 C151 1.342(2) . ?
N81 C81 1.159(2) . ?
C5 C15 1.469(2) . ?
C154 C164 1.391(2) . ?
C154 C54 1.469(2) . ?
C35 C145 1.465(2) . ?
C14 C13 1.393(2) . ?
C14 C3 1.464(2) . ?
C34 C144 1.467(2) . ?
C32 C142 1.470(2) . ?
C155 C165 1.390(2) . ?
C155 C55 1.470(2) . ?
C52 C152 1.4740(19) . ?
C145 C135 1.390(2) . ?
C142 C132 1.387(2) . ?
C53 C153 1.4718(19) . ?
C33 C143 1.465(2) . ?
C31 C141 1.467(2) . ?
C15 C16 1.393(2) . ?
N91 C91 1.164(2) . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C105 C115 1.388(2) . ?
C105 H105 0.9500 . ?
C141 C131 1.393(2) . ?
N92 C92 1.171(2) . ?
C104 C114 1.392(2) . ?
C104 H104 0.9500 . ?
C143 C133 1.391(2) . ?
C102 C112 1.388(2) . ?
C102 H102 0.9500 . ?
C103 C113 1.393(2) . ?
C103 H103 0.9500 . ?
C101 C111 1.390(2) . ?
C101 H101 0.9500 . ?
C153 C163 1.395(2) . ?
C161 C171 1.388(2) . ?
C161 C151 1.395(2) . ?
C161 H161 0.9500 . ?
C51 C151 1.4695(19) . ?
C144 C134 1.391(2) . ?
C162 C172 1.386(2) . ?
C162 C152 1.393(2) . ?
C162 H162 0.9500 . ?
C114 C124 1.385(2) . ?
C114 H114 0.9500 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C113 C123 1.384(2) . ?
C113 H113 0.9500 . ?
C115 C125 1.390(2) . ?
C115 H115 0.9500 . ?
C163 C173 1.385(2) . ?
C163 H163 0.9500 . ?
C164 C174 1.386(2) . ?
C164 H164 0.9500 . ?
C135 C125 1.393(2) . ?
C135 H135 0.9500 . ?
C193 C183 1.389(2) . ?
C193 H193 0.9500 . ?
N73 C83 1.304(2) . ?
N73 C93 1.325(2) . ?
C175 C165 1.386(2) . ?
C175 C185 1.391(2) . ?
C175 H175 0.9500 . ?
N72 C92 1.292(2) . ?
N72 C82 1.312(2) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C191 C181 1.390(3) . ?
C191 H191 0.9500 . ?
N71 C91 1.290(2) . ?
N71 C81 1.301(2) . ?
C125 H125 0.9500 . ?
C112 C122 1.387(2) . ?
C112 H112 0.9500 . ?
C185 C195 1.383(2) . ?
C185 H185 0.9500 . ?
C111 C121 1.386(2) . ?
C111 H111 0.9500 . ?
C133 C123 1.390(2) . ?
C133 H133 0.9500 . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C123 H123 0.9500 . ?
C18 C19 1.381(2) . ?
C18 C17 1.390(2) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C174 C184 1.394(2) . ?
C174 H174 0.9500 . ?
N94 C94 1.147(3) . ?
C184 C194 1.383(2) . ?
C184 H184 0.9500 . ?
C192 C182 1.386(3) . ?
C192 H192 0.9500 . ?
C134 C124 1.391(2) . ?
C134 H134 0.9500 . ?
C131 C121 1.387(2) . ?
C131 H131 0.9500 . ?
C165 H165 0.9500 . ?
C19 H19 0.9500 . ?
C132 C122 1.389(2) . ?
C132 H132 0.9500 . ?
C13 H13 0.9500 . ?
C124 H124 0.9500 . ?
C122 H122 0.9500 . ?
C173 C183 1.390(2) . ?
C173 H173 0.9500 . ?
C8 N7 1.298(2) . ?
C9 N9 1.153(3) . ?
C9 N7 1.321(2) . ?
C195 H195 0.9500 . ?
C183 H183 0.9500 . ?
C172 C182 1.390(2) . ?
C172 H172 0.9500 . ?
C121 H121 0.9500 . ?
C85 N75A 1.303(3) . ?
C85 N75B 1.373(15) . ?
N93 C93 1.142(3) . ?
C182 H182 0.9500 . ?
C181 C171 1.390(3) . ?
C181 H181 0.9500 . ?
N95 C95 1.151(3) . ?
C94 N74B 1.305(7) . ?
C94 N74A 1.364(6) . ?
C171 H171 0.9500 . ?
C95 N75B 1.26(2) . ?
C95 N75A 1.337(4) . ?
C194 H194 0.9500 . ?
C84 N74A 1.317(4) . ?
C84 N74B 1.348(6) . ?
N75A N75B 0.84(4) . ?
N74A N74B 0.782(7) . ?

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
N2 Co1 N2 180.0 . 2_655 ?
N2 Co1 N8 89.20(5) . . ?
N2 Co1 N8 90.79(5) 2_655 . ?
N2 Co1 N8 90.80(5) . 2_655 ?
N2 Co1 N8 89.20(5) 2_655 2_655 ?
N8 Co1 N8 180.0 . 2_655 ?
N2 Co1 N6 77.00(5) . . ?
N2 Co1 N6 103.00(5) 2_655 . ?
N8 Co1 N6 90.35(5) . . ?
N8 Co1 N6 89.65(5) 2_655 . ?
N2 Co1 N6 103.00(5) . 2_655 ?
N2 Co1 N6 77.00(5) 2_655 2_655 ?
N8 Co1 N6 89.64(5) . 2_655 ?
N8 Co1 N6 90.35(5) 2_655 2_655 ?
N6 Co1 N6 180.0 . 2_655 ?
N81 Co2 N81 180.00(8) 2_665 . ?
N81 Co2 N21 89.35(5) 2_665 2_665 ?
N81 Co2 N21 90.65(5) . 2_665 ?
N81 Co2 N21 90.65(5) 2_665 . ?
N81 Co2 N21 89.35(5) . . ?
N21 Co2 N21 180.0 2_665 . ?
N81 Co2 N61 88.84(5) 2_665 . ?
N81 Co2 N61 91.16(5) . . ?
N21 Co2 N61 103.01(5) 2_665 . ?
N21 Co2 N61 76.99(5) . . ?
N81 Co2 N61 91.16(5) 2_665 2_665 ?
N81 Co2 N61 88.84(5) . 2_665 ?
N21 Co2 N61 76.99(5) 2_665 2_665 ?
N21 Co2 N61 103.01(5) . 2_665 ?
N61 Co2 N61 180.0 . 2_665 ?
N83 Co3 N22 88.73(5) . . ?
N83 Co3 N23 90.40(5) . . ?
N22 Co3 N23 179.02(5) . . ?
N83 Co3 N82 179.47(5) . . ?
N22 Co3 N82 91.66(5) . . ?
N23 Co3 N82 89.21(5) . . ?
N83 Co3 N62 90.76(5) . . ?
N22 Co3 N62 77.04(5) . . ?
N23 Co3 N62 103.43(5) . . ?
N82 Co3 N62 89.68(5) . . ?
N83 Co3 N63 86.82(5) . . ?
N22 Co3 N63 102.27(5) . . ?
N23 Co3 N63 77.22(5) . . ?
N82 Co3 N63 92.75(5) . . ?
N62 Co3 N63 177.50(5) . . ?
N25 Co4 N24 179.40(5) . . ?
N25 Co4 N84 90.49(5) . . ?
N24 Co4 N84 90.05(5) . . ?
N25 Co4 N85 88.47(5) . . ?
N24 Co4 N85 90.99(5) . . ?
N84 Co4 N85 178.63(5) . . ?
N25 Co4 N65 77.16(5) . . ?
N24 Co4 N65 103.10(5) . . ?
N84 Co4 N65 90.08(5) . . ?
N85 Co4 N65 90.55(5) . . ?
N25 Co4 N64 102.72(5) . . ?
N24 Co4 N64 77.02(5) . . ?
N84 Co4 N64 90.51(5) . . ?
N85 Co4 N64 88.86(5) . . ?
N65 Co4 N64 179.40(4) . . ?
C103 N63 C143 118.50(13) . . ?
C103 N63 Co3 125.35(10) . . ?
C143 N63 Co3 115.96(10) . . ?
C3 N4 C5 105.75(12) . . ?
C3 N4 N3 125.24(12) . . ?
C5 N4 N3 128.99(12) . . ?
C105 N65 C145 118.22(13) . . ?
C105 N65 Co4 125.68(10) . . ?
C145 N65 Co4 116.08(10) . . ?
C104 N64 C144 118.30(13) . . ?
C104 N64 Co4 125.40(10) . . ?
C144 N64 Co4 116.30(10) . . ?
C34 N44 C54 105.70(12) . . ?
C34 N44 N34 125.14(12) . . ?
C54 N44 N34 129.16(12) . . ?
C10 N6 C14 118.21(13) . . ?
C10 N6 Co1 125.64(10) . . ?
C14 N6 Co1 116.15(10) . . ?
C101 N61 C141 118.39(13) . . ?
C101 N61 Co2 125.22(10) . . ?
C141 N61 Co2 116.37(10) . . ?
C33 N43 C53 106.02(12) . . ?
C33 N43 N33 124.30(13) . . ?
C53 N43 N33 128.85(12) . . ?
C53 N13 N23 106.45(12) . . ?
C32 N42 C52 105.81(12) . . ?
C32 N42 N32 125.34(13) . . ?
C52 N42 N32 128.82(12) . . ?
C35 N45 C55 105.88(12) . . ?
C35 N45 N35 125.09(13) . . ?
C55 N45 N35 129.02(13) . . ?
C31 N21 N11 109.15(12) . . ?
C31 N21 Co2 113.94(10) . . ?
N11 N21 Co2 136.86(10) . . ?
C51 N11 N21 106.47(12) . . ?
C102 N62 C142 118.42(13) . . ?
C102 N62 Co3 125.28(10) . . ?
C142 N62 Co3 116.30(10) . . ?
C33 N23 N13 109.07(12) . . ?
C33 N23 Co3 113.64(10) . . ?
N13 N23 Co3 136.79(10) . . ?
C54 N14 N24 106.46(12) . . ?
C31 N41 C51 105.83(13) . . ?
C31 N41 N31 125.08(13) . . ?
C51 N41 N31 128.98(12) . . ?
N41 N31 H31A 102.7(12) . . ?
N41 N31 H31B 103.5(13) . . ?
H31A N31 H31B 108.6(17) . . ?
C34 N24 N14 109.05(12) . . ?
C34 N24 Co4 114.28(10) . . ?
N14 N24 Co4 136.60(10) . . ?
C52 N12 N22 106.41(12) . . ?
C55 N15 N25 106.56(12) . . ?
N45 N35 H35B 103.7(13) . . ?
N45 N35 H35A 101.2(14) . . ?
H35B N35 H35A 106.7(19) . . ?
C3 N2 N1 109.18(12) . . ?
C3 N2 Co1 114.51(10) . . ?
N1 N2 Co1 136.30(10) . . ?
C32 N22 N12 109.14(12) . . ?
C32 N22 Co3 114.35(10) . . ?
N12 N22 Co3 136.50(10) . . ?
C5 N1 N2 106.43(12) . . ?
N4 N3 H3B 103.3(13) . . ?
N4 N3 H3A 103.0(14) . . ?
H3B N3 H3A 105.4(18) . . ?
C19 N5 C15 117.03(14) . . ?
C194 N54 C154 117.12(14) . . ?
N42 N32 H32A 102.8(12) . . ?
N42 N32 H32B 103.9(13) . . ?
H32A N32 H32B 108.5(17) . . ?
N43 N33 H33A 102.9(12) . . ?
N43 N33 H33B 105.0(14) . . ?
H33A N33 H33B 106.9(18) . . ?
C195 N55 C155 116.90(14) . . ?
C82 N82 Co3 171.53(13) . . ?
C153 N53 C193 117.33(14) . . ?
N44 N34 H34A 103.8(12) . . ?
N44 N34 H34B 103.5(14) . . ?
H34A N34 H34B 106.8(18) . . ?
C35 N25 N15 109.04(12) . . ?
C35 N25 Co4 114.40(10) . . ?
N15 N25 Co4 136.51(10) . . ?
C84 N84 Co4 171.19(14) . . ?
C83 N83 Co3 166.62(14) . . ?
C8 N8 Co1 163.33(13) . . ?
C152 N52 C192 117.40(15) . . ?
C85 N85 Co4 161.59(14) . . ?
C191 N51 C151 117.30(15) . . ?
C81 N81 Co2 163.36(14) . . ?
N1 C5 N4 110.01(13) . . ?
N1 C5 C15 123.79(13) . . ?
N4 C5 C15 126.20(13) . . ?
N54 C154 C164 123.53(14) . . ?
N54 C154 C54 116.97(13) . . ?
C164 C154 C54 119.50(13) . . ?
N25 C35 N45 108.68(13) . . ?
N25 C35 C145 120.48(13) . . ?
N45 C35 C145 130.83(13) . . ?
N6 C14 C13 122.71(14) . . ?
N6 C14 C3 111.80(13) . . ?
C13 C14 C3 125.50(13) . . ?
N24 C34 N44 108.82(13) . . ?
N24 C34 C144 120.46(13) . . ?
N44 C34 C144 130.72(13) . . ?
N22 C32 N42 108.76(13) . . ?
N22 C32 C142 120.54(13) . . ?
N42 C32 C142 130.69(14) . . ?
N55 C155 C165 123.68(14) . . ?
N55 C155 C55 116.93(13) . . ?
C165 C155 C55 119.38(14) . . ?
N12 C52 N42 109.87(12) . . ?
N12 C52 C152 124.37(14) . . ?
N42 C52 C152 125.74(14) . . ?
N65 C145 C135 122.48(14) . . ?
N65 C145 C35 111.83(12) . . ?
C135 C145 C35 125.68(13) . . ?
N62 C142 C132 122.25(14) . . ?
N62 C142 C32 111.74(13) . . ?
C132 C142 C32 126.01(14) . . ?
N14 C54 N44 109.96(13) . . ?
N14 C54 C154 123.69(13) . . ?
N44 C54 C154 126.33(13) . . ?
N13 C53 N43 109.78(13) . . ?
N13 C53 C153 124.99(14) . . ?
N43 C53 C153 125.23(14) . . ?
N23 C33 N43 108.66(13) . . ?
N23 C33 C143 120.93(13) . . ?
N43 C33 C143 130.39(14) . . ?
N21 C31 N41 108.73(13) . . ?
N21 C31 C141 120.87(13) . . ?
N41 C31 C141 130.41(14) . . ?
N15 C55 N45 109.82(13) . . ?
N15 C55 C155 123.59(14) . . ?
N45 C55 C155 126.57(13) . . ?
N5 C15 C16 123.66(14) . . ?
N5 C15 C5 116.87(14) . . ?
C16 C15 C5 119.47(14) . . ?
N6 C10 C11 122.71(14) . . ?
N6 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
N2 C3 N4 108.63(13) . . ?
N2 C3 C14 120.53(13) . . ?
N4 C3 C14 130.84(13) . . ?
N65 C105 C115 122.96(14) . . ?
N65 C105 H105 118.5 . . ?
C115 C105 H105 118.5 . . ?
N61 C141 C131 122.28(14) . . ?
N61 C141 C31 111.75(13) . . ?
C131 C141 C31 125.98(14) . . ?
N64 C104 C114 122.70(14) . . ?
N64 C104 H104 118.6 . . ?
C114 C104 H104 118.6 . . ?
N63 C143 C133 122.24(13) . . ?
N63 C143 C33 111.91(13) . . ?
C133 C143 C33 125.85(14) . . ?
N62 C102 C112 123.03(14) . . ?
N62 C102 H102 118.5 . . ?
C112 C102 H102 118.5 . . ?
N63 C103 C113 122.88(14) . . ?
N63 C103 H103 118.6 . . ?
C113 C103 H103 118.6 . . ?
N61 C101 C111 122.87(14) . . ?
N61 C101 H101 118.6 . . ?
C111 C101 H101 118.6 . . ?
N53 C153 C163 123.38(14) . . ?
N53 C153 C53 116.89(14) . . ?
C163 C153 C53 119.73(14) . . ?
C171 C161 C151 118.09(15) . . ?
C171 C161 H161 121.0 . . ?
C151 C161 H161 121.0 . . ?
N11 C51 N41 109.82(13) . . ?
N11 C51 C151 124.79(14) . . ?
N41 C51 C151 125.39(14) . . ?
N64 C144 C134 122.71(14) . . ?
N64 C144 C34 111.87(13) . . ?
C134 C144 C34 125.42(14) . . ?
C172 C162 C152 118.09(15) . . ?
C172 C162 H162 121.0 . . ?
C152 C162 H162 121.0 . . ?
C124 C114 C104 118.67(14) . . ?
C124 C114 H114 120.7 . . ?
C104 C114 H114 120.7 . . ?
C12 C11 C10 118.65(14) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C123 C113 C103 118.35(14) . . ?
C123 C113 H113 120.8 . . ?
C103 C113 H113 120.8 . . ?
C105 C115 C125 118.57(14) . . ?
C105 C115 H115 120.7 . . ?
C125 C115 H115 120.7 . . ?
C173 C163 C153 118.33(15) . . ?
C173 C163 H163 120.8 . . ?
C153 C163 H163 120.8 . . ?
N52 C152 C162 123.62(14) . . ?
N52 C152 C52 116.66(14) . . ?
C162 C152 C52 119.72(14) . . ?
C174 C164 C154 118.18(14) . . ?
C174 C164 H164 120.9 . . ?
C154 C164 H164 120.9 . . ?
C145 C135 C125 118.42(14) . . ?
C145 C135 H135 120.8 . . ?
C125 C135 H135 120.8 . . ?
N53 C193 C183 123.50(16) . . ?
N53 C193 H193 118.2 . . ?
C183 C193 H193 118.2 . . ?
C83 N73 C93 118.72(17) . . ?
N51 C151 C161 123.60(14) . . ?
N51 C151 C51 116.68(14) . . ?
C161 C151 C51 119.72(14) . . ?
C165 C175 C185 119.02(15) . . ?
C165 C175 H175 120.5 . . ?
C185 C175 H175 120.5 . . ?
C92 N72 C82 120.95(16) . . ?
C17 C16 C15 117.91(15) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
N51 C191 C181 123.35(16) . . ?
N51 C191 H191 118.3 . . ?
C181 C191 H191 118.3 . . ?
C91 N71 C81 122.99(17) . . ?
C115 C125 C135 119.33(14) . . ?
C115 C125 H125 120.3 . . ?
C135 C125 H125 120.3 . . ?
C122 C112 C102 118.26(14) . . ?
C122 C112 H112 120.9 . . ?
C102 C112 H112 120.9 . . ?
C195 C185 C175 118.56(15) . . ?
C195 C185 H185 120.7 . . ?
C175 C185 H185 120.7 . . ?
C121 C111 C101 118.53(14) . . ?
C121 C111 H111 120.7 . . ?
C101 C111 H111 120.7 . . ?
C123 C133 C143 118.48(14) . . ?
C123 C133 H133 120.8 . . ?
C143 C133 H133 120.8 . . ?
C11 C12 C13 119.48(14) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C113 C123 C133 119.55(15) . . ?
C113 C123 H123 120.2 . . ?
C133 C123 H123 120.2 . . ?
C19 C18 C17 118.53(15) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N82 C82 N72 173.53(18) . . ?
C16 C17 C18 119.22(15) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C164 C174 C184 119.01(15) . . ?
C164 C174 H174 120.5 . . ?
C184 C174 H174 120.5 . . ?
N81 C81 N71 170.3(2) . . ?
C194 C184 C174 118.46(15) . . ?
C194 C184 H184 120.8 . . ?
C174 C184 H184 120.8 . . ?
N52 C192 C182 123.32(16) . . ?
N52 C192 H192 118.3 . . ?
C182 C192 H192 118.3 . . ?
C124 C134 C144 118.25(14) . . ?
C124 C134 H134 120.9 . . ?
C144 C134 H134 120.9 . . ?
C121 C131 C141 118.47(15) . . ?
C121 C131 H131 120.8 . . ?
C141 C131 H131 120.8 . . ?
C175 C165 C155 118.11(15) . . ?
C175 C165 H165 120.9 . . ?
C155 C165 H165 120.9 . . ?
N5 C19 C18 123.63(15) . . ?
N5 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C142 C132 C122 118.52(14) . . ?
C142 C132 H132 120.7 . . ?
C122 C132 H132 120.7 . . ?
C12 C13 C14 118.23(14) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C114 C124 C134 119.35(14) . . ?
C114 C124 H124 120.3 . . ?
C134 C124 H124 120.3 . . ?
C112 C122 C132 119.52(15) . . ?
C112 C122 H122 120.2 . . ?
C132 C122 H122 120.2 . . ?
N83 C83 N73 173.2(2) . . ?
C163 C173 C183 119.11(16) . . ?
C163 C173 H173 120.4 . . ?
C183 C173 H173 120.4 . . ?
N92 C92 N72 175.32(18) . . ?
N8 C8 N7 171.55(19) . . ?
N91 C91 N71 172.9(2) . . ?
N9 C9 N7 172.5(2) . . ?
N55 C195 C185 123.68(15) . . ?
N55 C195 H195 118.2 . . ?
C185 C195 H195 118.2 . . ?
C193 C183 C173 118.31(15) . . ?
C193 C183 H183 120.8 . . ?
C173 C183 H183 120.8 . . ?
C162 C172 C182 119.03(16) . . ?
C162 C172 H172 120.5 . . ?
C182 C172 H172 120.5 . . ?
C111 C121 C131 119.46(15) . . ?
C111 C121 H121 120.3 . . ?
C131 C121 H121 120.3 . . ?
N85 C85 N75A 170.1(3) . . ?
N85 C85 N75B 150.9(19) . . ?
N75A C85 N75B 36.7(17) . . ?
C192 C182 C172 118.46(15) . . ?
C192 C182 H182 120.8 . . ?
C172 C182 H182 120.8 . . ?
C191 C181 C171 118.59(15) . . ?
C191 C181 H181 120.7 . . ?
C171 C181 H181 120.7 . . ?
N94 C94 N74B 159.9(7) . . ?
N94 C94 N74A 164.5(5) . . ?
N74B C94 N74A 34.0(3) . . ?
C161 C171 C181 119.03(16) . . ?
C161 C171 H171 120.5 . . ?
C181 C171 H171 120.5 . . ?
N93 C93 N73 174.5(2) . . ?
N95 C95 N75B 150.0(19) . . ?
N95 C95 N75A 170.6(3) . . ?
N75B C95 N75A 37.8(18) . . ?
N54 C194 C184 123.66(15) . . ?
N54 C194 H194 118.2 . . ?
C184 C194 H194 118.2 . . ?
N84 C84 N74A 163.6(5) . . ?
N84 C84 N74B 159.6(7) . . ?
N74A C84 N74B 34.1(3) . . ?
N75B N75A C85 76.2(10) . . ?
N75B N75A C95 66.3(10) . . ?
C85 N75A C95 121.3(3) . . ?
N75A N75B C95 76(2) . . ?
N75A N75B C85 67.1(14) . . ?
C95 N75B C85 122(2) . . ?
N74B N74A C84 75.1(5) . . ?
N74B N74A C94 68.9(7) . . ?
C84 N74A C94 118.1(5) . . ?
N74A N74B C94 77.1(10) . . ?
N74A N74B C84 70.8(6) . . ?
C94 N74B C84 120.2(7) . . ?
C8 N7 C9 122.07(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 N1 0.95 2.62 3.439(2) 144.5 2_655 yes
C104 H104 N15 0.95 2.60 3.424(2) 145.0 . yes
C103 H103 N12 0.95 2.58 3.405(2) 145.2 . yes
C162 H162 N15 0.95 2.50 3.363(2) 150.7 1_565 yes
C163 H163 N14 0.95 2.51 3.385(2) 153.5 . yes
C164 H164 N13 0.95 2.57 3.458(2) 155.1 . yes
C135 H135 N35 0.95 2.47 3.092(2) 122.8 . yes
C133 H133 N33 0.95 2.45 3.065(2) 122.4 . yes
C134 H134 N34 0.95 2.46 3.083(2) 122.9 . yes
C131 H131 N31 0.95 2.47 3.087(2) 122.6 . yes
C132 H132 N32 0.95 2.49 3.102(2) 122.6 . yes
C13 H13 N3 0.95 2.47 3.091(2) 122.8 . yes
N34 H34A N95 0.87(2) 2.10(2) 2.913(2) 155.4(17) 2_656 yes
N3 H3B N5 0.92(2) 2.05(2) 2.8348(19) 142.6(19) . yes
N35 H35B N9 0.88(2) 2.09(2) 2.919(2) 156.7(18) 2_755 yes
N32 H32A N52 0.93(2) 2.01(2) 2.8125(19) 143.2(17) . yes
N33 H33A N53 0.95(2) 2.02(2) 2.8182(19) 139.9(17) . yes
N34 H34B N54 0.90(2) 2.08(2) 2.8474(19) 141.9(19) . yes
N3 H3A N94 0.86(2) 2.10(2) 2.916(2) 159.1(19) 1_455 yes
N31 H31A N51 0.97(2) 1.99(2) 2.8194(19) 141.9(17) . yes
N32 H32B N92 0.92(2) 2.05(2) 2.919(2) 158.8(19) 2_766 yes
N35 H35A N55 0.90(2) 2.06(2) 2.8468(19) 146(2) . yes
N31 H31B N93 0.90(2) 2.13(2) 2.936(2) 148.0(17) 2_665 yes
N33 H33B N91 0.93(2) 2.39(2) 3.060(2) 129.1(18) . yes

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.051


_exptl_crystal_recrystallization_method 'from synthesis'
