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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RH-1
_database_code_depnum_ccdc_archive 'CCDC 1968934'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H47 Co3 N5 O14'
_chemical_formula_sum            'C62 H47 Co3 N5 O14'
_chemical_formula_weight         1262.83
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5845(14)
_cell_length_b                   22.502(2)
_cell_length_c                   23.913(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.025(2)
_cell_angle_gamma                90
_cell_volume                     7804.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7671
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54856
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.566
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10995
_reflns_number_total             17892
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         17892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.003
_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)+(0.0881P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C45(H45), C6(H6), C16(H16), C18(H18), C5(H5), C34(H34), C30(H30),
 C15(H15), C36(H36), C13(H13), C33(H33), C46(H46), C29(H29), C8(H8), C12(H12),
 C40(H40), C37(H37), C3(H3), C41(H41), C9(H9), C4(H4), C51(H51), C52(H52),
 C42(H42), C43(H43), C53(H53), C23(H23), C57(H57), C24(H24), C27(H27), C56(H56),
  C48(H48), C55(H55), C26(H26), C49(H49)
2.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.22388(3) 0.22039(2) 0.06744(2) 0.03292(12) Uani 1 1 d . . . . .
Co2 Co 0.61273(3) 0.44176(2) 0.59793(2) 0.03190(12) Uani 1 1 d . . . . .
Co3 Co 1.13283(3) 0.36513(2) 1.09987(2) 0.03232(12) Uani 1 1 d . . . . .
O6 O 0.62756(15) 0.33456(10) 0.52206(9) 0.0408(5) Uani 1 1 d . . . . .
O3 O 0.11908(16) 0.26395(10) 0.10972(10) 0.0419(6) Uani 1 1 d . . . . .
O12 O 1.13235(17) 0.35745(10) 1.01732(10) 0.0463(6) Uani 1 1 d . . . . .
O11 O 1.21488(18) 0.27755(9) 0.99905(10) 0.0471(6) Uani 1 1 d . . . . .
O9 O 0.98440(16) 0.37981(11) 0.09643(11) 0.0486(6) Uani 1 1 d . . . . .
O2 O 0.26302(15) 0.35935(9) 0.13373(11) 0.0458(6) Uani 1 1 d . . . . .
O5 O 0.63750(17) 0.43320(10) 0.51898(10) 0.0462(6) Uani 1 1 d . . . . .
O10 O 1.07124(16) 0.37447(10) 0.17668(11) 0.0467(6) Uani 1 1 d . . . . .
O1 O 0.32300(16) 0.27157(10) 0.11097(11) 0.0488(6) Uani 1 1 d . . . . .
O8 O 0.73745(17) 0.34419(11) 0.63166(10) 0.0495(6) Uani 1 1 d . . . . .
O7 O 0.73854(16) 0.44224(10) 0.63861(11) 0.0508(6) Uani 1 1 d . . . . .
O13 O 1.47053(17) 0.41969(11) 0.59365(11) 0.0543(7) Uani 1 1 d . . . . .
N1 N 0.60278(19) 0.53384(11) 0.59396(12) 0.0378(6) Uani 1 1 d . . . . .
O4 O 0.33129(18) 0.17667(11) 0.02955(12) 0.0636(8) Uani 1 1 d . . . . .
H4A H 0.388411 0.174088 0.042001 0.095 Uiso 1 1 d GR . . . .
H4B H 0.326977 0.157755 -0.001676 0.095 Uiso 1 1 d GR . . . .
N4 N 0.66716(18) 0.38321(14) 0.26056(11) 0.0442(7) Uani 1 1 d . . . . .
N2 N 0.64465(19) 1.03978(12) 0.59401(13) 0.0439(7) Uani 1 1 d . . . . .
O14 O 1.54413(18) 0.43984(14) 0.67473(12) 0.0703(9) Uani 1 1 d . . . . .
N3 N 1.14540(19) 0.39447(16) 0.75478(12) 0.0549(9) Uani 1 1 d . . . . .
C14 C 0.6669(2) 0.38188(14) 0.32015(13) 0.0352(7) Uani 1 1 d . . . . .
C2 C 0.4152(2) 0.33698(14) 0.16817(13) 0.0349(7) Uani 1 1 d . . . . .
C7 C 0.7488(2) 0.38744(15) 0.23497(14) 0.0387(8) Uani 1 1 d . . . . .
C1 C 0.3273(2) 0.32143(14) 0.13482(14) 0.0373(7) Uani 1 1 d . . . . .
C10 C 0.9095(2) 0.38789(14) 0.17987(14) 0.0395(8) Uani 1 1 d . . . . .
C39 C 1.1715(2) 0.32397(14) 0.98496(14) 0.0362(7) Uani 1 1 d . . . . .
C17 C 0.6524(2) 0.38129(13) 0.43525(13) 0.0320(7) Uani 1 1 d . . . . .
C62 C 0.5831(2) 0.36768(15) 0.22889(14) 0.0385(8) Uani 1 1 d . . . . .
C31 C 1.3837(2) 0.42130(14) 0.67267(15) 0.0396(8) Uani 1 1 d . . . . .
C20 C 0.6387(2) 0.38231(13) 0.49606(14) 0.0337(7) Uani 1 1 d . . . . .
C35 C 1.1546(2) 0.37733(16) 0.81223(14) 0.0427(8) Uani 1 1 d . . . . .
C11 C 0.9927(2) 0.38113(14) 0.14885(16) 0.0401(8) Uani 1 1 d . . . . .
C38 C 1.1668(2) 0.34229(14) 0.92496(14) 0.0382(7) Uani 1 1 d . . . . .
C21 C 0.7766(2) 0.39218(15) 0.64540(14) 0.0376(7) Uani 1 1 d . . . . .
C22 C 0.8735(2) 0.39239(14) 0.67396(14) 0.0380(7) Uani 1 1 d . . . . .
C19 C 0.6377(2) 0.33172(15) 0.34652(15) 0.0458(9) Uani 1 1 d . . . . .
H19 H 0.621823 0.297897 0.325344 0.055 Uiso 1 1 calc R . . . .
C45 C 0.5902(2) 0.56412(14) 0.54555(14) 0.0395(8) Uani 1 1 d . . . . .
H45 H 0.579220 0.542969 0.512108 0.047 Uiso 1 1 calc R . . . .
C32 C 1.4698(2) 0.42734(15) 0.64489(17) 0.0433(8) Uani 1 1 d . . . . .
C6 C 0.4225(2) 0.38582(15) 0.20438(15) 0.0447(8) Uani 1 1 d . . . . .
H6 H 0.370482 0.408724 0.208412 0.054 Uiso 1 1 calc R . . . .
C16 C 0.6821(3) 0.43158(14) 0.40890(15) 0.0440(8) Uani 1 1 d . . . . .
H16 H 0.696396 0.465724 0.429945 0.053 Uiso 1 1 calc R . . . .
C18 C 0.6317(2) 0.33094(14) 0.40370(14) 0.0428(8) Uani 1 1 d . . . . .
H18 H 0.613750 0.296409 0.420942 0.051 Uiso 1 1 calc R . . . .
C47 C 0.6153(3) 0.72407(15) 0.59216(17) 0.0480(9) Uani 1 1 d . . . . .
C25 C 1.0541(2) 0.39373(17) 0.72574(15) 0.0449(9) Uani 1 1 d . . . . .
C5 C 0.5048(2) 0.40059(16) 0.23410(15) 0.0454(9) Uani 1 1 d . . . . .
H5 H 0.507891 0.433242 0.258072 0.054 Uiso 1 1 calc R . . . .
C54 C 0.6367(2) 0.91507(15) 0.59144(17) 0.0473(9) Uani 1 1 d . . . . .
C34 C 1.3051(2) 0.42400(17) 0.75696(15) 0.0481(9) Uani 1 1 d . . . . .
H34 H 1.306676 0.431365 0.795314 0.058 Uiso 1 1 calc R . . . .
C30 C 1.3017(2) 0.40450(16) 0.64293(15) 0.0452(8) Uani 1 1 d . . . . .
H30 H 1.299899 0.398435 0.604356 0.054 Uiso 1 1 calc R . . . .
C28 C 1.2232(2) 0.40514(16) 0.72620(14) 0.0435(8) Uani 1 1 d . . . . .
C44 C 0.6104(2) 0.65870(14) 0.59220(16) 0.0449(9) Uani 1 1 d . . . . .
C15 C 0.6908(3) 0.43183(15) 0.35182(15) 0.0455(9) Uani 1 1 d . . . . .
H15 H 0.712567 0.465483 0.334918 0.055 Uiso 1 1 calc R . . . .
C36 C 1.2122(3) 0.33165(16) 0.83155(15) 0.0502(9) Uani 1 1 d . . . . .
H36 H 1.247422 0.312326 0.806898 0.060 Uiso 1 1 calc R . . . .
C13 C 0.8340(2) 0.37957(17) 0.26465(15) 0.0479(9) Uani 1 1 d . . . . .
H13 H 0.838549 0.374062 0.303383 0.057 Uiso 1 1 calc R . . . .
C33 C 1.3840(2) 0.43160(16) 0.72990(15) 0.0452(9) Uani 1 1 d . . . . .
H33 H 1.438186 0.443895 0.750600 0.054 Uiso 1 1 calc R . . . .
C46 C 0.5927(2) 0.62523(14) 0.54316(15) 0.0434(8) Uani 1 1 d . . . . .
H46 H 0.582556 0.644336 0.508579 0.052 Uiso 1 1 calc R . . . .
C29 C 1.2220(2) 0.39638(17) 0.66878(15) 0.0483(9) Uani 1 1 d . . . . .
H29 H 1.167742 0.385034 0.647593 0.058 Uiso 1 1 calc R . . . .
C8 C 0.7446(2) 0.39942(18) 0.17728(15) 0.0511(9) Uani 1 1 d . . . . .
H8 H 0.688196 0.408013 0.157063 0.061 Uiso 1 1 calc R . . . .
C12 C 0.9138(2) 0.37978(17) 0.23704(15) 0.0489(9) Uani 1 1 d . . . . .
H12 H 0.970846 0.374345 0.257711 0.059 Uiso 1 1 calc R . . . .
C40 C 1.1098(2) 0.38881(16) 0.90482(15) 0.0487(9) Uani 1 1 d . . . . .
H40 H 1.075358 0.408897 0.929408 0.058 Uiso 1 1 calc R . . . .
C37 C 1.2180(2) 0.31433(15) 0.88673(15) 0.0449(8) Uani 1 1 d . . . . .
H37 H 1.257073 0.283198 0.898866 0.054 Uiso 1 1 calc R . . . .
C50 C 0.6299(3) 0.84893(15) 0.59097(17) 0.0494(9) Uani 1 1 d . . . . .
C3 C 0.4939(2) 0.30420(16) 0.16276(16) 0.0463(9) Uani 1 1 d . . . . .
H3 H 0.491058 0.271837 0.138443 0.056 Uiso 1 1 calc R . . . .
C41 C 1.1035(3) 0.40561(18) 0.84952(16) 0.0544(10) Uani 1 1 d . . . . .
H41 H 1.064113 0.436467 0.836993 0.065 Uiso 1 1 calc R . . . .
C9 C 0.8242(2) 0.39858(18) 0.15004(15) 0.0511(9) Uani 1 1 d . . . . .
H9 H 0.820290 0.405229 0.111481 0.061 Uiso 1 1 calc R . . . .
C4 C 0.5773(2) 0.31892(16) 0.19317(16) 0.0472(9) Uani 1 1 d . . . . .
H4 H 0.629412 0.296004 0.189555 0.057 Uiso 1 1 calc R . . . .
C51 C 0.5704(3) 0.75753(15) 0.54895(17) 0.0530(10) Uani 1 1 d . . . . .
H51 H 0.533685 0.738432 0.520256 0.064 Uiso 1 1 calc R . . . .
C52 C 0.5790(3) 0.81912(15) 0.54759(18) 0.0540(10) Uani 1 1 d . . . . .
H52 H 0.550358 0.840397 0.517299 0.065 Uiso 1 1 calc R . . . .
C42 C 0.6188(3) 0.56561(16) 0.64085(16) 0.0587(11) Uani 1 1 d . . . . .
H42 H 0.627447 0.545343 0.674886 0.070 Uiso 1 1 calc R . . . .
C43 C 0.6235(3) 0.62703(15) 0.64203(17) 0.0605(12) Uani 1 1 d . . . . .
H43 H 0.635395 0.646919 0.676113 0.073 Uiso 1 1 calc R . . . .
C53 C 0.6169(3) 0.94886(16) 0.54329(18) 0.0593(11) Uani 1 1 d . . . . .
H53 H 0.600745 0.930401 0.508862 0.071 Uiso 1 1 calc R . . . .
C23 C 0.9145(3) 0.34261(16) 0.69675(18) 0.0600(11) Uani 1 1 d . . . . .
H23 H 0.881430 0.307207 0.695194 0.072 Uiso 1 1 calc R . . . .
C57 C 0.6211(3) 1.00973(16) 0.54658(17) 0.0577(11) Uani 1 1 d . . . . .
H57 H 0.606709 1.031363 0.513698 0.069 Uiso 1 1 calc R . . . .
C24 C 1.0032(3) 0.34305(17) 0.7220(2) 0.0677(13) Uani 1 1 d . . . . .
H24 H 1.029184 0.307950 0.736799 0.081 Uiso 1 1 calc R . . . .
C61 C 0.0850(4) 0.24678(17) 0.1527(2) 0.0753(15) Uani 1 1 d . . . . .
N5 N 0.0078(5) 0.23458(18) 0.1605(2) 0.115(2) Uani 1 1 d . . . . .
C27 C 0.9241(3) 0.44377(18) 0.6792(2) 0.0821(17) Uani 1 1 d . . . . .
H27 H 0.896842 0.479235 0.666187 0.098 Uiso 1 1 calc R . . . .
C56 C 0.6623(3) 1.00720(16) 0.64023(19) 0.0677(13) Uani 1 1 d . . . . .
H56 H 0.677557 1.026794 0.674174 0.081 Uiso 1 1 calc R . . . .
C48 C 0.6669(4) 0.75425(18) 0.6344(2) 0.0875(18) Uani 1 1 d . . . . .
H48 H 0.696909 0.732852 0.664173 0.105 Uiso 1 1 calc R . . . .
C55 C 0.6593(3) 0.94674(17) 0.6406(2) 0.0714(14) Uani 1 1 d . . . . .
H55 H 0.672656 0.926432 0.674386 0.086 Uiso 1 1 calc R . . . .
C26 C 1.0144(3) 0.4443(2) 0.7032(2) 0.0825(17) Uani 1 1 d . . . . .
H26 H 1.048353 0.479312 0.703913 0.099 Uiso 1 1 calc R . . . .
C60 C 0.1595(4) 0.2473(2) 0.2121(2) 0.0765(14) Uani 1 1 d . . . . .
H60A H 0.220892 0.254363 0.202480 0.115 Uiso 1 1 calc GR . . . .
H60B H 0.157400 0.209599 0.230671 0.115 Uiso 1 1 calc GR . . . .
H60C H 0.142503 0.278211 0.236623 0.115 Uiso 1 1 calc GR . . . .
C58 C -0.0546(4) 0.2340(2) 0.1063(2) 0.0856(16) Uani 1 1 d . . . . .
H58A H -0.090398 0.269898 0.103271 0.128 Uiso 1 1 calc GR . . . .
H58B H -0.095104 0.200362 0.105798 0.128 Uiso 1 1 calc GR . . . .
H58C H -0.018089 0.231466 0.075245 0.128 Uiso 1 1 calc GR . . . .
C49 C 0.6758(4) 0.81550(18) 0.6340(2) 0.0820(16) Uani 1 1 d . . . . .
H49 H 0.712633 0.834382 0.662757 0.098 Uiso 1 1 calc R . . . .
C59 C -0.0277(5) 0.2192(2) 0.2149(3) 0.119(3) Uani 1 1 d . . . . .
H59A H 0.023121 0.210717 0.242527 0.179 Uiso 1 1 calc GR . . . .
H59B H -0.066901 0.184926 0.209792 0.179 Uiso 1 1 calc GR . . . .
H59C H -0.062336 0.252090 0.227282 0.179 Uiso 1 1 calc GR . . . .


_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 O6 2.088(2) 4_565 ?
Co1 O3 2.155(2) . ?
Co1 O11 2.074(2) 1_454 ?
Co1 O1 2.046(2) . ?
Co1 O8 2.108(2) 4_565 ?
Co1 O4 2.131(3) . ?
Co2 O5 1.969(2) . ?
Co2 O7 1.985(2) . ?
Co2 O13 2.125(3) 1_455 ?
Co2 N1 2.078(3) . ?
Co2 O14 2.182(3) 1_455 ?
Co2 C32 2.491(4) 1_455 ?
Co3 O3 2.300(2) 1_656 ?
Co3 O12 1.981(2) . ?
Co3 O9 2.183(2) 1_556 ?
Co3 O2 1.989(2) 1_656 ?
Co3 O10 2.138(2) 1_556 ?
Co3 N2 2.152(3) 4_676 ?
Co3 C11 2.486(3) 1_556 ?
O6 C20 1.260(4) . ?
O3 C61 1.249(5) . ?
O12 C39 1.259(4) . ?
O11 C39 1.249(4) . ?
O9 C11 1.247(4) . ?
O2 C1 1.266(4) . ?
O5 C20 1.270(4) . ?
O10 C11 1.272(4) . ?
O1 C1 1.257(4) . ?
O8 C21 1.249(4) . ?
O7 C21 1.259(4) . ?
O13 C32 1.238(4) . ?
N1 C45 1.339(4) . ?
N1 C42 1.330(4) . ?
N4 C14 1.426(4) . ?
N4 C7 1.397(4) . ?
N4 C62 1.415(4) . ?
N2 C57 1.334(5) . ?
N2 C56 1.329(5) . ?
O14 C32 1.266(4) . ?
N3 C35 1.420(4) . ?
N3 C25 1.436(4) . ?
N3 C28 1.405(4) . ?
C14 C19 1.382(5) . ?
C14 C15 1.379(4) . ?
C2 C1 1.479(4) . ?
C2 C6 1.396(4) . ?
C2 C3 1.382(4) . ?
C7 C13 1.377(4) . ?
C7 C8 1.401(5) . ?
C10 C11 1.495(4) . ?
C10 C12 1.374(5) . ?
C10 C9 1.389(5) . ?
C39 C38 1.488(5) . ?
C17 C20 1.489(4) . ?
C17 C16 1.387(4) . ?
C17 C18 1.377(4) . ?
C62 C5 1.378(5) . ?
C62 C4 1.388(5) . ?
C31 C32 1.487(5) . ?
C31 C30 1.378(5) . ?
C31 C33 1.388(5) . ?
C35 C36 1.376(5) . ?
C35 C41 1.377(5) . ?
C38 C40 1.391(5) . ?
C38 C37 1.390(5) . ?
C21 C22 1.504(4) . ?
C22 C23 1.357(5) . ?
C22 C27 1.370(5) . ?
C19 C18 1.379(5) . ?
C45 C46 1.377(4) . ?
C6 C5 1.371(5) . ?
C16 C15 1.384(5) . ?
C47 C44 1.473(4) . ?
C47 C51 1.387(5) . ?
C47 C48 1.374(6) . ?
C25 C24 1.358(5) . ?
C25 C26 1.362(5) . ?
C54 C50 1.492(5) . ?
C54 C53 1.385(5) . ?
C54 C55 1.385(5) . ?
C34 C28 1.402(5) . ?
C34 C33 1.388(5) . ?
C30 C29 1.385(5) . ?
C28 C29 1.386(5) . ?
C44 C46 1.395(5) . ?
C44 C43 1.385(5) . ?
C36 C37 1.370(5) . ?
C13 C12 1.397(5) . ?
C8 C9 1.389(5) . ?
C40 C41 1.369(5) . ?
C50 C52 1.384(5) . ?
C50 C49 1.388(5) . ?
C3 C4 1.390(5) . ?
C51 C52 1.392(5) . ?
C42 C43 1.384(5) . ?
C53 C57 1.373(5) . ?
C23 C24 1.369(5) . ?
C61 N5 1.193(6) . ?
C61 C60 1.695(7) . ?
N5 C58 1.503(7) . ?
N5 C59 1.489(7) . ?
C27 C26 1.381(6) . ?
C56 C55 1.361(5) . ?
C48 C49 1.384(6) . ?

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
O6 Co1 O3 92.38(9) 4_565 . ?
O6 Co1 O8 88.68(9) 4_565 4_565 ?
O6 Co1 O4 89.43(10) 4_565 . ?
O11 Co1 O6 88.51(10) 1_454 4_565 ?
O11 Co1 O3 95.66(9) 1_454 . ?
O11 Co1 O8 174.35(9) 1_454 4_565 ?
O11 Co1 O4 86.54(10) 1_454 . ?
O1 Co1 O6 177.31(9) . 4_565 ?
O1 Co1 O3 90.19(9) . . ?
O1 Co1 O11 92.00(10) . 1_454 ?
O1 Co1 O8 90.57(10) . 4_565 ?
O1 Co1 O4 87.96(10) . . ?
O8 Co1 O3 89.36(9) 4_565 . ?
O8 Co1 O4 88.53(10) 4_565 . ?
O4 Co1 O3 177.18(10) . . ?
O5 Co2 O7 102.55(11) . . ?
O5 Co2 O13 101.97(10) . 1_455 ?
O5 Co2 N1 94.18(10) . . ?
O5 Co2 O14 162.13(11) . 1_455 ?
O5 Co2 C32 131.77(12) . 1_455 ?
O7 Co2 O13 150.74(11) . 1_455 ?
O7 Co2 N1 94.22(10) . . ?
O7 Co2 O14 93.99(11) . 1_455 ?
O7 Co2 C32 123.66(12) . 1_455 ?
O13 Co2 O14 60.29(10) 1_455 1_455 ?
O13 Co2 C32 29.79(10) 1_455 1_455 ?
N1 Co2 O13 99.66(10) . 1_455 ?
N1 Co2 O14 91.27(11) . 1_455 ?
N1 Co2 C32 95.32(11) . 1_455 ?
O14 Co2 C32 30.53(11) 1_455 1_455 ?
O3 Co3 C11 90.60(10) 1_656 1_556 ?
O12 Co3 O3 91.40(9) . 1_656 ?
O12 Co3 O9 94.35(10) . 1_556 ?
O12 Co3 O2 107.66(11) . 1_656 ?
O12 Co3 O10 155.07(10) . 1_556 ?
O12 Co3 N2 90.79(11) . 4_676 ?
O12 Co3 C11 124.40(11) . 1_556 ?
O9 Co3 O3 93.26(9) 1_556 1_656 ?
O9 Co3 C11 30.10(10) 1_556 1_556 ?
O2 Co3 O3 89.05(9) 1_656 1_656 ?
O2 Co3 O9 157.82(10) 1_656 1_556 ?
O2 Co3 O10 97.24(10) 1_656 1_556 ?
O2 Co3 N2 90.68(10) 1_656 4_676 ?
O2 Co3 C11 127.93(12) 1_656 1_556 ?
O10 Co3 O3 87.73(9) 1_556 1_656 ?
O10 Co3 O9 60.87(9) 1_556 1_556 ?
O10 Co3 N2 90.11(10) 1_556 4_676 ?
O10 Co3 C11 30.77(10) 1_556 1_556 ?
N2 Co3 O3 177.78(11) 4_676 1_656 ?
N2 Co3 O9 86.16(10) 4_676 1_556 ?
N2 Co3 C11 87.83(11) 4_676 1_556 ?
C20 O6 Co1 130.3(2) . 4_666 ?
Co1 O3 Co3 109.18(10) . 1_454 ?
C61 O3 Co1 127.5(2) . . ?
C61 O3 Co3 115.9(2) . 1_454 ?
C39 O12 Co3 135.3(2) . . ?
C39 O11 Co1 136.0(2) . 1_656 ?
C11 O9 Co3 88.5(2) . 1_554 ?
C1 O2 Co3 136.5(2) . 1_454 ?
C20 O5 Co2 120.9(2) . . ?
C11 O10 Co3 89.9(2) . 1_554 ?
C1 O1 Co1 137.1(2) . . ?
C21 O8 Co1 142.4(2) . 4_666 ?
C21 O7 Co2 115.5(2) . . ?
C32 O13 Co2 91.7(2) . 1_655 ?
C45 N1 Co2 123.3(2) . . ?
C42 N1 Co2 119.5(2) . . ?
C42 N1 C45 116.8(3) . . ?
C7 N4 C14 122.1(3) . . ?
C7 N4 C62 120.8(3) . . ?
C62 N4 C14 115.9(3) . . ?
C57 N2 Co3 123.0(2) . 4_575 ?
C56 N2 Co3 120.3(3) . 4_575 ?
C56 N2 C57 116.0(3) . . ?
C32 O14 Co2 88.4(2) . 1_655 ?
C35 N3 C25 117.0(3) . . ?
C28 N3 C35 121.2(3) . . ?
C28 N3 C25 121.4(3) . . ?
C19 C14 N4 120.4(3) . . ?
C15 C14 N4 120.3(3) . . ?
C15 C14 C19 119.1(3) . . ?
C6 C2 C1 121.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C6 118.0(3) . . ?
N4 C7 C8 119.6(3) . . ?
C13 C7 N4 122.0(3) . . ?
C13 C7 C8 118.4(3) . . ?
O2 C1 C2 116.7(3) . . ?
O1 C1 O2 126.2(3) . . ?
O1 C1 C2 117.1(3) . . ?
C12 C10 C11 121.7(3) . . ?
C12 C10 C9 118.6(3) . . ?
C9 C10 C11 119.5(3) . . ?
O12 C39 C38 116.7(3) . . ?
O11 C39 O12 125.7(3) . . ?
O11 C39 C38 117.5(3) . . ?
C16 C17 C20 120.8(3) . . ?
C18 C17 C20 120.3(3) . . ?
C18 C17 C16 118.9(3) . . ?
C5 C62 N4 119.9(3) . . ?
C5 C62 C4 118.9(3) . . ?
C4 C62 N4 121.2(3) . . ?
C30 C31 C32 121.4(3) . . ?
C30 C31 C33 117.8(3) . . ?
C33 C31 C32 120.7(3) . . ?
O6 C20 O5 123.2(3) . . ?
O6 C20 C17 120.4(3) . . ?
O5 C20 C17 116.4(3) . . ?
C36 C35 N3 121.4(3) . . ?
C36 C35 C41 118.7(3) . . ?
C41 C35 N3 119.9(3) . . ?
O9 C11 Co3 61.37(18) . 1_554 ?
O9 C11 O10 120.7(3) . . ?
O9 C11 C10 120.2(3) . . ?
O10 C11 Co3 59.31(17) . 1_554 ?
O10 C11 C10 119.1(3) . . ?
C10 C11 Co3 177.1(3) . 1_554 ?
C40 C38 C39 120.5(3) . . ?
C37 C38 C39 122.4(3) . . ?
C37 C38 C40 117.1(3) . . ?
O8 C21 O7 123.8(3) . . ?
O8 C21 C22 120.3(3) . . ?
O7 C21 C22 115.9(3) . . ?
C23 C22 C21 122.2(3) . . ?
C23 C22 C27 116.8(3) . . ?
C27 C22 C21 121.0(3) . . ?
C18 C19 C14 121.2(3) . . ?
N1 C45 C46 122.8(3) . . ?
O13 C32 Co2 58.47(19) . 1_655 ?
O13 C32 O14 119.5(3) . . ?
O13 C32 C31 121.7(3) . . ?
O14 C32 Co2 61.11(19) . 1_655 ?
O14 C32 C31 118.8(3) . . ?
C31 C32 Co2 177.7(2) . 1_655 ?
C5 C6 C2 121.2(3) . . ?
C15 C16 C17 121.1(3) . . ?
C17 C18 C19 120.0(3) . . ?
C51 C47 C44 121.6(3) . . ?
C48 C47 C44 121.1(3) . . ?
C48 C47 C51 117.3(3) . . ?
C24 C25 N3 120.9(3) . . ?
C24 C25 C26 117.9(3) . . ?
C26 C25 N3 121.1(3) . . ?
C6 C5 C62 120.8(3) . . ?
C53 C54 C50 122.3(3) . . ?
C53 C54 C55 115.7(3) . . ?
C55 C54 C50 122.0(4) . . ?
C33 C34 C28 119.7(3) . . ?
C31 C30 C29 121.9(3) . . ?
C34 C28 N3 118.9(3) . . ?
C29 C28 N3 122.1(3) . . ?
C29 C28 C34 118.9(3) . . ?
C46 C44 C47 122.9(3) . . ?
C43 C44 C47 120.8(3) . . ?
C43 C44 C46 116.3(3) . . ?
C14 C15 C16 119.6(3) . . ?
C37 C36 C35 120.7(3) . . ?
C7 C13 C12 120.5(3) . . ?
C34 C33 C31 121.5(3) . . ?
C45 C46 C44 120.5(3) . . ?
C30 C29 C28 120.0(3) . . ?
C9 C8 C7 120.5(3) . . ?
C10 C12 C13 121.2(3) . . ?
C41 C40 C38 121.3(3) . . ?
C36 C37 C38 121.4(3) . . ?
C52 C50 C54 121.3(3) . . ?
C52 C50 C49 118.2(3) . . ?
C49 C50 C54 120.6(3) . . ?
C2 C3 C4 120.9(3) . . ?
C40 C41 C35 120.7(3) . . ?
C10 C9 C8 120.6(3) . . ?
C62 C4 C3 120.3(3) . . ?
C47 C51 C52 121.4(3) . . ?
C50 C52 C51 120.5(3) . . ?
N1 C42 C43 123.9(4) . . ?
C42 C43 C44 119.6(4) . . ?
C57 C53 C54 119.7(4) . . ?
C22 C23 C24 121.8(4) . . ?
N2 C57 C53 124.1(4) . . ?
C25 C24 C23 121.3(4) . . ?
O3 C61 C60 114.3(4) . . ?
N5 C61 O3 131.6(6) . . ?
N5 C61 C60 113.8(5) . . ?
C61 N5 C58 111.2(5) . . ?
C61 N5 C59 127.6(7) . . ?
C59 N5 C58 121.1(6) . . ?
C22 C27 C26 121.7(4) . . ?
N2 C56 C55 123.6(4) . . ?
C47 C48 C49 122.1(4) . . ?
C56 C55 C54 120.9(4) . . ?
C25 C26 C27 120.3(4) . . ?
C48 C49 C50 120.4(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.705 -0.151 -0.599 3026.9 523.2 ?
2 -0.011 0.254 0.809 19.0 0.0 ?
3 0.011 0.746 0.191 19.0 0.0 ?
4 0.489 0.246 0.309 19.0 0.0 ?
5 0.511 0.754 0.691 19.0 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
