#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:21:11 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706250
loop_
_publ_author_name
'Papanikolaou, Michael G.'
'Elliott, Alexander'
'McAllister, James'
'Gallos, John K.'
'Keramidas, Anastasios D.'
'Kabanos, Themistoklis A.'
'Sproules, Stephen'
'Miras, Haralampos N.'
_publ_section_title
;
 Electrocatalytic hydrogen production by dinuclear cobalt(II) compounds
 containing redox-active diamidate ligands: a combined experimental and
 theoretical study.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15718
_journal_page_last               15730
_journal_paper_doi               10.1039/d0dt02617d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C58 H46 Co2 N10 O4'
_chemical_formula_sum            'C58 H46 Co2 N10 O4'
_chemical_formula_weight         1064.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.952(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.807(7)
_cell_length_b                   12.592(4)
_cell_length_c                   18.006(5)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.104
_cell_measurement_theta_min      2.297
_cell_volume                     4798(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.619
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9970
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+8.6002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7083
_reflns_number_total             9970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02617d2.cif
_cod_data_source_block           Compound_2
_cod_original_cell_volume        4798(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706250
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.993
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'
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
C1 C 0.82713(15) 0.3470(3) 0.3468(2) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.83518(17) 0.2394(3) 0.3359(2) 0.0302(9) Uani 1 1 d . . . . .
H2 H 0.838760 0.214067 0.287441 0.036 Uiso 1 1 calc R U . . .
C3 C 0.83808(19) 0.1674(3) 0.3970(3) 0.0383(10) Uani 1 1 d . . . . .
H3 H 0.842783 0.093816 0.388209 0.046 Uiso 1 1 calc R U . . .
C4 C 0.83436(19) 0.1997(3) 0.4680(3) 0.0366(10) Uani 1 1 d . . . . .
H4 H 0.837936 0.149324 0.508073 0.044 Uiso 1 1 calc R U . . .
C5 C 0.82525(16) 0.3076(3) 0.4818(2) 0.0278(8) Uani 1 1 d . . . . .
C6 C 0.82103(15) 0.3812(3) 0.4206(2) 0.0223(8) Uani 1 1 d . . . . .
C7 C 0.81802(17) 0.3482(3) 0.5527(2) 0.0329(9) Uani 1 1 d . . . . .
H7 H 0.821441 0.301982 0.595163 0.039 Uiso 1 1 calc R U . . .
C8 C 0.80626(19) 0.4529(3) 0.5598(2) 0.0338(9) Uani 1 1 d . . . . .
H8 H 0.801212 0.480644 0.607075 0.041 Uiso 1 1 calc R U . . .
C9 C 0.80172(17) 0.5189(3) 0.4970(2) 0.0281(8) Uani 1 1 d . . . . .
H9 H 0.791969 0.591638 0.502244 0.034 Uiso 1 1 calc R U . . .
C10 C 0.83715(15) 0.4152(3) 0.2255(2) 0.0205(7) Uani 1 1 d . . . . .
C11 C 0.83302(15) 0.5176(3) 0.18022(19) 0.0200(7) Uani 1 1 d . . . . .
C12 C 0.87803(16) 0.5383(3) 0.1387(2) 0.0235(8) Uani 1 1 d . . . . .
H12 H 0.907081 0.484230 0.133400 0.028 Uiso 1 1 calc R U . . .
C13 C 0.88097(17) 0.6369(3) 0.1049(2) 0.0259(8) Uani 1 1 d . . . . .
C14 C 0.93118(17) 0.6616(3) 0.0610(2) 0.0297(9) Uani 1 1 d . . . . .
C15 C 0.9967(2) 0.6459(5) 0.1146(3) 0.0570(14) Uani 1 1 d . . . . .
H15A H 1.029147 0.657492 0.086108 0.085 Uiso 1 1 calc R U . . .
H15B H 1.000198 0.573336 0.134909 0.085 Uiso 1 1 calc R U . . .
H15C H 1.002576 0.696654 0.156923 0.085 Uiso 1 1 calc R U . . .
C16 C 0.9227(2) 0.5837(4) -0.0055(3) 0.0492(12) Uani 1 1 d . . . . .
H16A H 0.879574 0.589324 -0.037477 0.074 Uiso 1 1 calc R U . . .
H16B H 0.930139 0.511236 0.014504 0.074 Uiso 1 1 calc R U . . .
H16C H 0.952932 0.600508 -0.036148 0.074 Uiso 1 1 calc R U . . .
C17 C 0.9271(2) 0.7737(4) 0.0305(3) 0.0468(12) Uani 1 1 d . . . . .
H17A H 0.886670 0.783592 -0.006885 0.070 Uiso 1 1 calc R U . . .
H17B H 0.961852 0.786286 0.005727 0.070 Uiso 1 1 calc R U . . .
H17C H 0.930211 0.823891 0.072807 0.070 Uiso 1 1 calc R U . . .
C18 C 0.83489(17) 0.7097(3) 0.1125(2) 0.0263(8) Uani 1 1 d . . . . .
H18 H 0.835095 0.778953 0.091668 0.032 Uiso 1 1 calc R U . . .
C19 C 0.78876(16) 0.6825(3) 0.1500(2) 0.0233(8) Uani 1 1 d . . . . .
C20 C 0.73583(17) 0.7602(3) 0.1502(2) 0.0275(8) Uani 1 1 d . . . . .
C21 C 0.63201(17) 0.7695(3) 0.1744(2) 0.0277(8) Uani 1 1 d . . . . .
C22 C 0.62553(19) 0.8776(3) 0.1795(2) 0.0355(10) Uani 1 1 d . . . . .
H22 H 0.660634 0.922708 0.180426 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5670(2) 0.9219(3) 0.1834(3) 0.0419(11) Uani 1 1 d . . . . .
H23 H 0.563671 0.996639 0.188414 0.050 Uiso 1 1 calc R U . . .
C24 C 0.51529(19) 0.8604(3) 0.1800(2) 0.0366(10) Uani 1 1 d . . . . .
H24 H 0.476234 0.892772 0.181408 0.044 Uiso 1 1 calc R U . . .
C25 C 0.51887(18) 0.7497(3) 0.1746(2) 0.0307(9) Uani 1 1 d . . . . .
C26 C 0.57882(16) 0.7043(3) 0.1749(2) 0.0241(8) Uani 1 1 d . . . . .
C27 C 0.46804(18) 0.6801(3) 0.1688(2) 0.0372(10) Uani 1 1 d . . . . .
H27 H 0.427071 0.707423 0.166821 0.045 Uiso 1 1 calc R U . . .
C28 C 0.47676(18) 0.5755(3) 0.1661(3) 0.0390(10) Uani 1 1 d . . . . .
H28 H 0.441841 0.528528 0.160541 0.047 Uiso 1 1 calc R U . . .
C29 C 0.53808(18) 0.5345(3) 0.1714(2) 0.0345(9) Uani 1 1 d . . . . .
H29 H 0.544054 0.459738 0.172600 0.041 Uiso 1 1 calc R U . . .
C30 C 0.95368(17) 0.5589(3) 0.3590(2) 0.0333(9) Uani 1 1 d . . . . .
H30 H 0.949551 0.487107 0.373341 0.040 Uiso 1 1 calc R U . . .
C31 C 1.01361(18) 0.5953(4) 0.3537(2) 0.0377(10) Uani 1 1 d . . . . .
H31 H 1.049594 0.550421 0.367150 0.045 Uiso 1 1 calc R U . . .
C32 C 1.01881(18) 0.6967(4) 0.3286(2) 0.0394(10) Uani 1 1 d . . . . .
H32 H 1.058376 0.721771 0.322386 0.047 Uiso 1 1 calc R U . . .
C33 C 0.96565(17) 0.7642(3) 0.3119(2) 0.0316(9) Uani 1 1 d . . . . .
C34 C 0.90819(16) 0.7231(3) 0.3239(2) 0.0234(8) Uani 1 1 d . . . . .
C35 C 0.9658(2) 0.8692(3) 0.2839(2) 0.0402(11) Uani 1 1 d . . . . .
H35 H 1.002949 0.898078 0.273250 0.048 Uiso 1 1 calc R U . . .
C36 C 0.9114(2) 0.9291(3) 0.2723(2) 0.0401(10) Uani 1 1 d . . . . .
H36 H 0.911590 0.998919 0.252381 0.048 Uiso 1 1 calc R U . . .
C37 C 0.85648(19) 0.8912(3) 0.2886(2) 0.0319(9) Uani 1 1 d . . . . .
H37 H 0.820634 0.936315 0.281872 0.038 Uiso 1 1 calc R U . . .
C38 C 0.85321(16) 0.7888(3) 0.3146(2) 0.0238(8) Uani 1 1 d . . . . .
C39 C 0.75124(17) 0.7904(3) 0.3435(2) 0.0270(8) Uani 1 1 d . . . . .
C40 C 0.70065(16) 0.7155(3) 0.3560(2) 0.0243(8) Uani 1 1 d . . . . .
C41 C 0.65227(17) 0.7531(3) 0.3868(2) 0.0304(9) Uani 1 1 d . . . . .
H41 H 0.649627 0.826758 0.396968 0.037 Uiso 1 1 calc R U . . .
C42 C 0.60735(17) 0.6829(3) 0.4030(2) 0.0298(9) Uani 1 1 d . . . . .
C43 C 0.55136(19) 0.7212(4) 0.4343(2) 0.0383(10) Uani 1 1 d . . . . .
C44 C 0.5309(2) 0.6359(4) 0.4830(3) 0.0528(13) Uani 1 1 d . . . . .
H44A H 0.515759 0.573624 0.451171 0.079 Uiso 1 1 calc R U . . .
H44B H 0.496872 0.663412 0.504511 0.079 Uiso 1 1 calc R U . . .
H44C H 0.566921 0.615548 0.524622 0.079 Uiso 1 1 calc R U . . .
C45 C 0.4956(2) 0.7426(4) 0.3632(3) 0.0485(12) Uani 1 1 d . . . . .
H45A H 0.485766 0.677387 0.333020 0.073 Uiso 1 1 calc R U . . .
H45B H 0.507832 0.798428 0.331610 0.073 Uiso 1 1 calc R U . . .
H45C H 0.458348 0.765567 0.380314 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5669(2) 0.8230(4) 0.4796(2) 0.0430(11) Uani 1 1 d . . . . .
H46A H 0.530944 0.843550 0.500323 0.064 Uiso 1 1 calc R U . . .
H46B H 0.575562 0.879423 0.446122 0.064 Uiso 1 1 calc R U . . .
H46C H 0.604179 0.811898 0.521843 0.064 Uiso 1 1 calc R U . . .
C47 C 0.61493(17) 0.5760(3) 0.3863(2) 0.0318(9) Uani 1 1 d . . . . .
H47 H 0.587593 0.524009 0.399023 0.038 Uiso 1 1 calc R U . . .
C48 C 0.66219(17) 0.5456(3) 0.3512(2) 0.0258(8) Uani 1 1 d . . . . .
C49 C 0.66365(15) 0.4332(3) 0.3237(2) 0.0267(8) Uani 1 1 d . . . . .
C50 C 0.68068(19) 0.3301(3) 0.2236(3) 0.0206(9) Uani 0.8 1 d . . P A 1
C51 C 0.6850(2) 0.2298(3) 0.2550(3) 0.0279(11) Uani 0.8 1 d . . P A 1
H51 H 0.687483 0.222373 0.308144 0.033 Uiso 0.8 1 calc R U P A 1
C52 C 0.6857(2) 0.1385(4) 0.2108(4) 0.0421(14) Uani 0.8 1 d . . P A 1
H52 H 0.689517 0.070657 0.234651 0.051 Uiso 0.8 1 calc R U P A 1
C53 C 0.6809(3) 0.1458(4) 0.1323(4) 0.0469(19) Uani 0.8 1 d . . P A 1
H53 H 0.679235 0.083110 0.102465 0.056 Uiso 0.8 1 calc R U P A 1
C54 C 0.6784(2) 0.2452(4) 0.0977(3) 0.0361(13) Uani 0.8 1 d . . P A 1
C55 C 0.6790(2) 0.3376(4) 0.1435(3) 0.0215(10) Uani 0.8 1 d . . P A 1
C56 C 0.6754(3) 0.2610(5) 0.0198(3) 0.0472(16) Uani 0.8 1 d . . P A 1
H56 H 0.671357 0.201225 -0.013287 0.057 Uiso 0.8 1 calc R U P A 1
C57 C 0.6780(3) 0.3601(7) -0.0095(3) 0.0495(17) Uani 0.8 1 d . . P A 1
H57 H 0.678335 0.370012 -0.061743 0.059 Uiso 0.8 1 calc R U P A 1
C58 C 0.6803(2) 0.4474(5) 0.0400(3) 0.0402(13) Uani 0.8 1 d . . P A 1
H58 H 0.682271 0.516856 0.020081 0.048 Uiso 0.8 1 calc R U P A 1
C56B C 0.6831(7) 0.3201(10) -0.0137(6) 0.052(11) Uiso 0.2 1 d G . P B 2
H56B H 0.680434 0.268039 -0.052540 0.062 Uiso 0.2 1 calc R U P B 2
C57B C 0.6915(7) 0.4264(11) -0.0298(6) 0.046(6) Uiso 0.2 1 d G . P B 2
H57B H 0.694553 0.446917 -0.079489 0.056 Uiso 0.2 1 calc R U P B 2
C58B C 0.6953(6) 0.5027(9) 0.0270(7) 0.034(5) Uiso 0.2 1 d G . P B 2
H58B H 0.701043 0.575272 0.016073 0.041 Uiso 0.2 1 calc R U P B 2
N10B N 0.6908(5) 0.4726(7) 0.0998(6) 0.023(5) Uiso 0.2 1 d G . P B 2
C55B C 0.6824(4) 0.3664(7) 0.1158(5) 0.022(5) Uiso 0.2 1 d G . P B 2
C54B C 0.6785(5) 0.2901(7) 0.0590(6) 0.040(6) Uiso 0.2 1 d G . P B 2
C53B C 0.6702(7) 0.1839(7) 0.0750(8) 0.062(8) Uiso 0.2 1 d G . P B 2
H53B H 0.667517 0.131772 0.036240 0.074 Uiso 0.2 1 calc R U P B 2
C52B C 0.6656(7) 0.1539(8) 0.1478(9) 0.035(8) Uiso 0.2 1 d G . P B 2
H52B H 0.659889 0.081246 0.158751 0.042 Uiso 0.2 1 calc R U P B 2
C51B C 0.6695(6) 0.2301(10) 0.2046(7) 0.044(6) Uiso 0.2 1 d G . P B 2
H51B H 0.666379 0.209597 0.254315 0.053 Uiso 0.2 1 calc R U P B 2
C50B C 0.6779(5) 0.3364(9) 0.1886(6) 0.010(4) Uiso 0.2 1 d G . P B 2
Co1 Co 0.80565(2) 0.57620(4) 0.33053(3) 0.02156(13) Uani 1 1 d . . . . .
Co2 Co 0.68557(2) 0.55886(4) 0.19350(3) 0.02388(13) Uani 1 1 d . . . . .
N1 N 0.70520(13) 0.6136(2) 0.33602(17) 0.0218(6) Uani 1 1 d . . . . .
N2 N 0.80117(13) 0.7372(2) 0.33075(17) 0.0228(6) Uani 1 1 d . . . . .
N3 N 0.90308(13) 0.6201(2) 0.34503(17) 0.0237(7) Uani 1 1 d . . . . .
N4 N 0.81016(13) 0.4866(2) 0.43002(17) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.82234(12) 0.4289(2) 0.29297(16) 0.0188(6) Uani 1 1 d . . . . .
N6 N 0.78790(13) 0.5888(2) 0.18553(16) 0.0210(6) Uani 1 1 d . . . . .
N7 N 0.68680(13) 0.7135(2) 0.17040(17) 0.0238(7) Uani 1 1 d . . . . .
N8 N 0.58757(14) 0.5975(2) 0.17474(17) 0.0257(7) Uani 1 1 d . . . . .
N9 N 0.67941(13) 0.4273(2) 0.25614(19) 0.0258(7) Uani 1 1 d . . . A 1
N10 N 0.67979(18) 0.4371(4) 0.1126(2) 0.0243(9) Uani 0.8 1 d . . P A 1
O1 O 0.74311(14) 0.8874(2) 0.34754(19) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.64732(13) 0.3611(2) 0.36240(18) 0.0405(7) Uani 1 1 d . . . . .
O3 O 0.85609(12) 0.33454(19) 0.19855(15) 0.0310(6) Uani 1 1 d . . . . .
O4 O 0.74095(13) 0.8526(2) 0.13009(18) 0.0389(7) Uani 1 1 d . . . . .
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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 N5 127.7(3) . . ?
C2 C1 C6 118.0(3) . . ?
N5 C1 C6 114.3(3) . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C7 124.0(4) . . ?
C4 C5 C6 118.6(4) . . ?
C7 C5 C6 117.4(3) . . ?
N4 C6 C5 121.1(3) . . ?
N4 C6 C1 117.7(3) . . ?
C5 C6 C1 121.2(3) . . ?
C8 C7 C5 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C5 C7 H7 120.0 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N4 C9 C8 124.0(4) . . ?
N4 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
O3 C10 N5 129.5(3) . . ?
O3 C10 C11 118.0(3) . . ?
N5 C10 C11 112.4(3) . . ?
N6 C11 C12 122.2(3) . . ?
N6 C11 C10 118.4(3) . . ?
C12 C11 C10 119.2(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C18 C13 C12 115.8(3) . . ?
C18 C13 C14 122.8(3) . . ?
C12 C13 C14 121.4(3) . . ?
C17 C14 C16 109.3(3) . . ?
C17 C14 C13 113.1(3) . . ?
C16 C14 C13 108.0(3) . . ?
C17 C14 C15 108.3(4) . . ?
C16 C14 C15 109.2(4) . . ?
C13 C14 C15 108.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
N6 C19 C18 123.0(3) . . ?
N6 C19 C20 117.9(3) . . ?
C18 C19 C20 119.1(3) . . ?
O4 C20 N7 128.8(3) . . ?
O4 C20 C19 119.1(3) . . ?
N7 C20 C19 112.0(3) . . ?
C22 C21 N7 127.1(4) . . ?
C22 C21 C26 118.3(3) . . ?
N7 C21 C26 114.6(3) . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C27 C25 C24 125.0(4) . . ?
C27 C25 C26 117.3(4) . . ?
C24 C25 C26 117.7(4) . . ?
N8 C26 C21 117.1(3) . . ?
N8 C26 C25 121.8(3) . . ?
C21 C26 C25 121.1(3) . . ?
C28 C27 C25 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C25 C27 H27 119.8 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N8 C29 C28 122.0(4) . . ?
N8 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
N3 C30 C31 122.9(4) . . ?
N3 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C35 124.6(4) . . ?
C32 C33 C34 117.3(4) . . ?
C35 C33 C34 118.2(4) . . ?
N3 C34 C33 121.6(3) . . ?
N3 C34 C38 117.3(3) . . ?
C33 C34 C38 121.0(3) . . ?
C36 C35 C33 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C33 C35 H35 120.3 . . ?
C35 C36 C37 122.4(4) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 N2 128.0(3) . . ?
C37 C38 C34 118.0(3) . . ?
N2 C38 C34 113.9(3) . . ?
O1 C39 N2 129.4(3) . . ?
O1 C39 C40 119.2(3) . . ?
N2 C39 C40 111.4(3) . . ?
N1 C40 C41 123.0(3) . . ?
N1 C40 C39 117.0(3) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C47 C42 C41 115.9(3) . . ?
C47 C42 C43 121.7(3) . . ?
C41 C42 C43 122.3(4) . . ?
C46 C43 C44 110.3(4) . . ?
C46 C43 C42 111.6(3) . . ?
C44 C43 C42 111.0(4) . . ?
C46 C43 C45 108.9(4) . . ?
C44 C43 C45 108.4(4) . . ?
C42 C43 C45 106.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C42 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
N1 C48 C47 123.2(3) . . ?
N1 C48 C49 117.5(3) . . ?
C47 C48 C49 119.2(3) . . ?
O2 C49 N9 129.4(4) . . ?
O2 C49 C48 118.0(4) . . ?
N9 C49 C48 112.4(3) . . ?
N9 C50 C51 130.9(5) . . ?
N9 C50 C55 112.1(4) . . ?
C51 C50 C55 117.0(4) . . ?
C50 C51 C52 121.9(5) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C56 124.2(5) . . ?
C53 C54 C55 118.7(5) . . ?
C56 C54 C55 117.1(5) . . ?
N10 C55 C54 120.6(5) . . ?
N10 C55 C50 117.8(4) . . ?
C54 C55 C50 121.5(5) . . ?
C57 C56 C54 121.4(5) . . ?
C57 C56 H56 119.3 . . ?
C54 C56 H56 119.3 . . ?
C56 C57 C58 117.9(5) . . ?
C56 C57 H57 121.0 . . ?
C58 C57 H57 121.0 . . ?
N10 C58 C57 123.0(6) . . ?
N10 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C57B C56B C54B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C54B C56B H56B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
N10B C58B C57B 120.0 . . ?
N10B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B N10B C55B 120.0 . . ?
C58B N10B Co2 131.9(4) . . ?
C55B N10B Co2 107.8(4) . . ?
C54B C55B N10B 120.0 . . ?
C54B C55B C50B 120.0 . . ?
N10B C55B C50B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B C56B 120.0 . . ?
C53B C54B C56B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C50B C55B 120.0 . . ?
N2 Co1 N5 157.32(12) . . ?
N2 Co1 N4 121.85(12) . . ?
N5 Co1 N4 79.54(11) . . ?
N2 Co1 N3 77.83(11) . . ?
N5 Co1 N3 91.38(11) . . ?
N4 Co1 N3 101.14(11) . . ?
N2 Co1 N1 75.22(11) . . ?
N5 Co1 N1 117.11(11) . . ?
N4 Co1 N1 85.49(11) . . ?
N3 Co1 N1 151.50(11) . . ?
N7 Co2 N9 157.05(13) . . ?
N7 Co2 N10B 110.0(3) . . ?
N7 Co2 N10 124.81(16) . . ?
N9 Co2 N10 77.78(16) . . ?
N7 Co2 N8 78.93(11) . . ?
N9 Co2 N8 94.35(11) . . ?
N10B Co2 N8 104.1(3) . . ?
N10 Co2 N8 99.57(13) . . ?
N7 Co2 N6 76.40(11) . . ?
N9 Co2 N6 111.35(11) . . ?
N10B Co2 N6 77.7(3) . . ?
N10 Co2 N6 88.46(13) . . ?
N8 Co2 N6 154.20(11) . . ?
C40 N1 C48 117.0(3) . . ?
C40 N1 Co1 110.2(2) . . ?
C48 N1 Co1 127.2(2) . . ?
C39 N2 C38 122.4(3) . . ?
C39 N2 Co1 122.7(2) . . ?
C38 N2 Co1 115.0(2) . . ?
C30 N3 C34 119.2(3) . . ?
C30 N3 Co1 129.0(3) . . ?
C34 N3 Co1 110.8(2) . . ?
C9 N4 C6 118.5(3) . . ?
C9 N4 Co1 128.5(3) . . ?
C6 N4 Co1 113.0(2) . . ?
C10 N5 C1 122.5(3) . . ?
C10 N5 Co1 121.3(2) . . ?
C1 N5 Co1 115.4(2) . . ?
C19 N6 C11 117.1(3) . . ?
C19 N6 Co2 107.4(2) . . ?
C11 N6 Co2 129.0(2) . . ?
C20 N7 C21 122.4(3) . . ?
C20 N7 Co2 122.3(2) . . ?
C21 N7 Co2 115.2(2) . . ?
C29 N8 C26 118.5(3) . . ?
C29 N8 Co2 129.9(3) . . ?
C26 N8 Co2 111.1(2) . . ?
C49 N9 C50 118.4(3) . . ?
C49 N9 Co2 121.6(2) . . ?
C50 N9 Co2 119.0(3) . . ?
C58 N10 C55 119.8(5) . . ?
C58 N10 Co2 127.2(4) . . ?
C55 N10 Co2 112.9(3) . . ?
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
C1 C2 1.386(5) . ?
C1 N5 1.403(4) . ?
C1 C6 1.432(5) . ?
C2 C3 1.416(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.419(6) . ?
C5 C6 1.425(5) . ?
C6 N4 1.365(4) . ?
C7 C8 1.355(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 N4 1.327(4) . ?
C9 H9 0.9500 . ?
C10 O3 1.239(4) . ?
C10 N5 1.342(4) . ?
C10 C11 1.516(5) . ?
C11 N6 1.351(4) . ?
C11 C12 1.394(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C18 1.391(5) . ?
C13 C14 1.529(5) . ?
C14 C17 1.509(6) . ?
C14 C16 1.523(6) . ?
C14 C15 1.531(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 N6 1.344(4) . ?
C19 C20 1.513(5) . ?
C20 O4 1.232(4) . ?
C20 N7 1.345(5) . ?
C21 C22 1.374(5) . ?
C21 N7 1.404(4) . ?
C21 C26 1.423(5) . ?
C22 C23 1.410(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.357(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(5) . ?
C24 H24 0.9500 . ?
C25 C27 1.397(6) . ?
C25 C26 1.426(5) . ?
C26 N8 1.359(5) . ?
C27 C28 1.334(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(5) . ?
C28 H28 0.9500 . ?
C29 N8 1.329(5) . ?
C29 H29 0.9500 . ?
C30 N3 1.320(5) . ?
C30 C31 1.410(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.368(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(6) . ?
C32 H32 0.9500 . ?
C33 C35 1.414(6) . ?
C33 C34 1.420(5) . ?
C34 N3 1.363(5) . ?
C34 C38 1.433(5) . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(5) . ?
C37 H37 0.9500 . ?
C38 N2 1.398(4) . ?
C39 O1 1.239(4) . ?
C39 N2 1.345(5) . ?
C39 C40 1.509(5) . ?
C40 N1 1.342(4) . ?
C40 C41 1.389(5) . ?
C41 C42 1.401(5) . ?
C41 H41 0.9500 . ?
C42 C47 1.398(6) . ?
C42 C43 1.540(5) . ?
C43 C46 1.513(6) . ?
C43 C44 1.520(6) . ?
C43 C45 1.562(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.387(5) . ?
C47 H47 0.9500 . ?
C48 N1 1.346(4) . ?
C48 C49 1.501(5) . ?
C49 O2 1.247(4) . ?
C49 N9 1.344(5) . ?
C50 N9 1.360(5) . ?
C50 C51 1.378(6) . ?
C50 C55 1.436(7) . ?
C51 C52 1.400(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(8) . ?
C53 H53 0.9500 . ?
C54 C56 1.403(8) . ?
C54 C55 1.425(6) . ?
C55 N10 1.373(6) . ?
C56 C57 1.361(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.409(9) . ?
C57 H57 0.9500 . ?
C58 N10 1.316(6) . ?
C58 H58 0.9500 . ?
C56B C57B 1.3900 . ?
C56B C54B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B N10B 1.3900 . ?
C58B H58B 0.9500 . ?
N10B C55B 1.3900 . ?
N10B Co2 2.033(10) . ?
C55B C54B 1.3900 . ?
C55B C50B 1.3900 . ?
C54B C53B 1.3900 . ?
C53B C52B 1.3900 . ?
C53B H53B 0.9500 . ?
C52B C51B 1.3900 . ?
C52B H52B 0.9500 . ?
C51B C50B 1.3900 . ?
C51B H51B 0.9500 . ?
Co1 N2 2.029(3) . ?
Co1 N5 2.036(3) . ?
Co1 N4 2.099(3) . ?
Co1 N3 2.150(3) . ?
Co1 N1 2.266(3) . ?
Co2 N7 1.993(3) . ?
Co2 N9 2.026(3) . ?
Co2 N10 2.098(4) . ?
Co2 N8 2.138(3) . ?
Co2 N6 2.302(3) . ?
