# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2063853'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         33 Note
RESPONSE: They could be due to the beam stopper
;
# Added during the CSD deposition process: Monday 15 March 2021 03:08 PM
# end Validation Reply Form

_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H22 Co N14, 0.5(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C27 H23.50 Cl2 Co N14.50 O8'
_chemical_formula_weight         808.93
_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'
Cl Cl 0.1484 0.1585 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.8849(2)
_cell_length_b                   33.6403(5)
_cell_length_c                   15.7252(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.895(2)
_cell_angle_gamma                90
_cell_volume                     7779.42(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    120.3(6)
_cell_measurement_reflns_used    15230
_cell_measurement_theta_min      3.4960
_cell_measurement_theta_max      25.7770
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_min  0.88103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64541
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         3.299
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       ?
_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                12084
_reflns_number_total             17831
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         17831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.043
_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)+(0.0600P)²+2.7851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O5A(0.5) O5B(0.5) O6A(0.5) O6B(0.5) O7A(0.5) O7B(0.5) O8A(0.5)
 O8B(0.5) O9A(0.5) O9B(0.5) O10A(0.5) O10B(0.5) O11A(0.5) O11B(0.5) O12A(0.5)
 O12B(0.5) O14A(0.5) O14B(0.5) O15A(0.5) O15B(0.5) O16A(0.5) O16B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32),
  C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C44(H44), C45(H45),
 C46(H46), C49(H49), C50(H50), C51(H51), C52(H52)
3.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N7(H7A,H7B), N13(H13A,H13B), N14(H14A,H14B), N20(H20A,H20B),
 N21(H21A,H21B), N27(H27A,H27B), N28(H28A,H28B)
3.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.0144(2) 0.31585(8) 0.66218(19) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.0566(2) 0.29156(8) 0.5396(2) 0.0300(7) Uani 1 1 d . . . . .
C3 C 0.1568(2) 0.32622(8) 0.6327(2) 0.0286(6) Uani 1 1 d . . . . .
C4 C 0.2468(2) 0.34549(9) 0.6571(2) 0.0323(7) Uani 1 1 d . . . . .
C5 C 0.3210(2) 0.34032(10) 0.6147(3) 0.0465(9) Uani 1 1 d . . . . .
H5 H 0.317750 0.323216 0.566218 0.056 Uiso 1 1 calc R . . . .
C6 C 0.4000(2) 0.36088(11) 0.6452(3) 0.0560(11) Uani 1 1 d . . . . .
H6 H 0.451987 0.357807 0.617493 0.067 Uiso 1 1 calc R . . . .
C7 C 0.4042(2) 0.38579(10) 0.7154(3) 0.0487(10) Uani 1 1 d . . . . .
H7 H 0.458409 0.399841 0.736504 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3267(2) 0.38989(9) 0.7549(2) 0.0339(7) Uani 1 1 d . . . . .
C9 C 0.3191(2) 0.41555(8) 0.8289(2) 0.0318(7) Uani 1 1 d . . . . .
C10 C 0.3896(2) 0.43815(9) 0.8705(2) 0.0425(8) Uani 1 1 d . . . . .
H10 H 0.447127 0.438032 0.851313 0.051 Uiso 1 1 calc R . . . .
C11 C 0.3758(2) 0.46105(10) 0.9405(2) 0.0448(9) Uani 1 1 d . . . . .
H11 H 0.423877 0.476599 0.970313 0.054 Uiso 1 1 calc R . . . .
C12 C 0.2913(2) 0.46106(10) 0.9665(2) 0.0442(9) Uani 1 1 d . . . . .
H12 H 0.279996 0.476770 1.013898 0.053 Uiso 1 1 calc R . . . .
C13 C 0.2239(2) 0.43779(9) 0.9221(2) 0.0392(8) Uani 1 1 d . . . . .
H13 H 0.165651 0.437864 0.939637 0.047 Uiso 1 1 calc R . . . .
C14 C 0.0218(2) 0.43227(9) 0.6679(2) 0.0356(7) Uani 1 1 d . . . . .
C15 C -0.1170(2) 0.45269(9) 0.6913(2) 0.0355(7) Uani 1 1 d . . . . .
C16 C -0.02933(19) 0.41704(8) 0.79227(19) 0.0289(7) Uani 1 1 d . . . . .
C17 C -0.0132(2) 0.39669(9) 0.87683(19) 0.0299(7) Uani 1 1 d . . . . .
C18 C -0.0644(2) 0.40232(10) 0.9423(2) 0.0366(7) Uani 1 1 d . . . . .
H18 H -0.114718 0.420039 0.935406 0.044 Uiso 1 1 calc R . . . .
C19 C -0.0400(2) 0.38137(10) 1.0177(2) 0.0415(8) Uani 1 1 d . . . . .
H19 H -0.073488 0.384891 1.063899 0.050 Uiso 1 1 calc R . . . .
C20 C 0.0325(2) 0.35539(10) 1.0268(2) 0.0379(8) Uani 1 1 d . . . . .
H20 H 0.049010 0.340867 1.078626 0.045 Uiso 1 1 calc R . . . .
C21 C 0.0808(2) 0.35087(9) 0.9585(2) 0.0308(7) Uani 1 1 d . . . . .
C22 C 0.1615(2) 0.32451(8) 0.9584(2) 0.0304(7) Uani 1 1 d . . . . .
C23 C 0.1928(2) 0.29855(9) 1.0245(2) 0.0367(7) Uani 1 1 d . . . . .
H23 H 0.163428 0.297241 1.073978 0.044 Uiso 1 1 calc R . . . .
C24 C 0.2666(2) 0.27459(10) 1.0186(2) 0.0427(8) Uani 1 1 d . . . . .
H24 H 0.288962 0.256694 1.063617 0.051 Uiso 1 1 calc R . . . .
C25 C 0.3072(2) 0.27719(10) 0.9456(2) 0.0421(8) Uani 1 1 d . . . . .
H25 H 0.357986 0.260912 0.939477 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2737(2) 0.30337(9) 0.8825(2) 0.0381(8) Uani 1 1 d . . . . .
H26 H 0.302445 0.304891 0.832723 0.046 Uiso 1 1 calc R . . . .
Co1 Co 0.14324(3) 0.37076(2) 0.79367(3) 0.02574(10) Uani 1 1 d . . . . .
N1 N 0.09763(15) 0.33189(7) 0.68798(16) 0.0267(5) Uani 1 1 d . . . . .
N2 N -0.00909(16) 0.29594(7) 0.58854(15) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.14249(17) 0.30652(7) 0.55956(16) 0.0305(6) Uani 1 1 d . . . . .
N4 N 0.25080(16) 0.36941(7) 0.72504(17) 0.0287(5) Uani 1 1 d . . . . .
N5 N 0.23666(16) 0.41510(7) 0.85535(17) 0.0302(6) Uani 1 1 d . . . . .
N6 N -0.04861(17) 0.32127(8) 0.71291(17) 0.0354(6) Uani 1 1 d . . . . .
H6A H -0.103874 0.311835 0.697515 0.042 Uiso 1 1 calc R . . . .
H6B H -0.034912 0.334272 0.761755 0.042 Uiso 1 1 calc R . . . .
N7 N 0.03765(18) 0.27160(7) 0.46647(17) 0.0363(6) Uani 1 1 d . . . . .
H7A H -0.017019 0.261571 0.450898 0.044 Uiso 1 1 calc R . . . .
H7B H 0.079712 0.268366 0.433424 0.044 Uiso 1 1 calc R . . . .
N8 N 0.03850(15) 0.41351(7) 0.74513(16) 0.0272(5) Uani 1 1 d . . . . .
N9 N -0.05510(17) 0.45168(8) 0.63790(18) 0.0371(6) Uani 1 1 d . . . . .
N10 N -0.10722(17) 0.43595(8) 0.77071(17) 0.0334(6) Uani 1 1 d . . . . .
N11 N 0.05769(16) 0.37129(7) 0.88540(16) 0.0273(5) Uani 1 1 d . . . . .
N12 N 0.20200(17) 0.32719(7) 0.88708(16) 0.0306(6) Uani 1 1 d . . . . .
N13 N 0.0863(2) 0.43138(10) 0.6185(2) 0.0583(9) Uani 1 1 d . . . . .
H13A H 0.077626 0.443277 0.568052 0.070 Uiso 1 1 calc R . . . .
H13B H 0.137760 0.418899 0.636121 0.070 Uiso 1 1 calc R . . . .
N14 N -0.19459(19) 0.47149(9) 0.6647(2) 0.0504(8) Uani 1 1 d . . . . .
H14A H -0.203926 0.482731 0.613523 0.061 Uiso 1 1 calc R . . . .
H14B H -0.236725 0.472723 0.698141 0.061 Uiso 1 1 calc R . . . .
C1A C 0.5729(5) 0.2261(4) 0.4888(5) 0.211(6) Uani 1 1 d . . . . .
H1AA H 0.551785 0.207810 0.530050 0.317 Uiso 1 1 calc GR . . . .
H1AB H 0.639024 0.223943 0.492721 0.317 Uiso 1 1 calc GR . . . .
H1AC H 0.543901 0.219257 0.430394 0.317 Uiso 1 1 calc GR . . . .
C2A C 0.5488(4) 0.2668(3) 0.5086(4) 0.0930(18) Uani 1 1 d . . . . .
N1A N 0.5161(4) 0.29720(15) 0.5289(3) 0.0976(15) Uani 1 1 d . . . . .
C27 C 0.7501(2) 0.33237(9) 0.5268(2) 0.0335(7) Uani 1 1 d . . . . .
C28 C 0.7017(2) 0.36424(9) 0.6380(2) 0.0338(7) Uani 1 1 d . . . . .
C29 C 0.6533(2) 0.38458(8) 0.5027(2) 0.0289(6) Uani 1 1 d . . . . .
C30 C 0.60440(19) 0.41269(8) 0.4389(2) 0.0298(7) Uani 1 1 d . . . . .
C31 C 0.5419(2) 0.44091(9) 0.4572(2) 0.0386(8) Uani 1 1 d . . . . .
H31 H 0.528190 0.444087 0.513856 0.046 Uiso 1 1 calc R . . . .
C32 C 0.5004(2) 0.46429(9) 0.3896(2) 0.0397(8) Uani 1 1 d . . . . .
H32 H 0.457017 0.483746 0.399663 0.048 Uiso 1 1 calc R . . . .
C33 C 0.5218(2) 0.45948(9) 0.3077(2) 0.0345(7) Uani 1 1 d . . . . .
H33 H 0.493620 0.475580 0.261517 0.041 Uiso 1 1 calc R . . . .
C34 C 0.58503(19) 0.43073(8) 0.2940(2) 0.0291(7) Uani 1 1 d . . . . .
C35 C 0.6139(2) 0.42186(8) 0.2105(2) 0.0318(7) Uani 1 1 d . . . . .
C36 C 0.5828(2) 0.44234(10) 0.1355(2) 0.0453(9) Uani 1 1 d . . . . .
H36 H 0.540319 0.463423 0.135567 0.054 Uiso 1 1 calc R . . . .
C37 C 0.6139(3) 0.43183(11) 0.0606(3) 0.0570(11) Uani 1 1 d . . . . .
H37 H 0.593194 0.445765 0.008737 0.068 Uiso 1 1 calc R . . . .
C38 C 0.6753(3) 0.40104(11) 0.0608(2) 0.0546(11) Uani 1 1 d . . . . .
H38 H 0.697773 0.393523 0.009801 0.066 Uiso 1 1 calc R . . . .
C39 C 0.7029(2) 0.38160(10) 0.1374(2) 0.0441(9) Uani 1 1 d . . . . .
H39 H 0.744680 0.360229 0.137939 0.053 Uiso 1 1 calc R . . . .
C40 C 0.8950(2) 0.40838(10) 0.4092(2) 0.0423(8) Uani 1 1 d . . . . .
C41 C 1.0320(2) 0.38246(10) 0.3952(2) 0.0406(8) Uani 1 1 d . . . . .
C42 C 0.9050(2) 0.35324(9) 0.3302(2) 0.0336(7) Uani 1 1 d . . . . .
C43 C 0.8593(2) 0.32070(9) 0.2766(2) 0.0313(7) Uani 1 1 d . . . . .
C44 C 0.9023(2) 0.29712(10) 0.2234(2) 0.0411(8) Uani 1 1 d . . . . .
H44 H 0.964907 0.300466 0.219464 0.049 Uiso 1 1 calc R . . . .
C45 C 0.8502(3) 0.26842(10) 0.1759(2) 0.0459(9) Uani 1 1 d . . . . .
H45 H 0.876703 0.252244 0.136929 0.055 Uiso 1 1 calc R . . . .
C46 C 0.7599(3) 0.26299(10) 0.1846(2) 0.0456(9) Uani 1 1 d . . . . .
H46 H 0.724725 0.242779 0.153014 0.055 Uiso 1 1 calc R . . . .
C47 C 0.7218(2) 0.28754(9) 0.2400(2) 0.0345(7) Uani 1 1 d . . . . .
C48 C 0.6262(2) 0.28612(9) 0.2547(2) 0.0368(7) Uani 1 1 d . . . . .
C49 C 0.5667(3) 0.25577(10) 0.2261(2) 0.0466(9) Uani 1 1 d . . . . .
H49 H 0.586473 0.233527 0.196701 0.056 Uiso 1 1 calc R . . . .
C50 C 0.4775(3) 0.25841(12) 0.2413(3) 0.0551(10) Uani 1 1 d . . . . .
H50 H 0.435463 0.237914 0.221726 0.066 Uiso 1 1 calc R . . . .
C51 C 0.4500(3) 0.29035(12) 0.2842(3) 0.0546(10) Uani 1 1 d . . . . .
H51 H 0.388866 0.292755 0.294030 0.065 Uiso 1 1 calc R . . . .
C52 C 0.5141(2) 0.31918(11) 0.3130(3) 0.0484(9) Uani 1 1 d . . . . .
H52 H 0.496110 0.340896 0.345168 0.058 Uiso 1 1 calc R . . . .
Co2 Co 0.70642(3) 0.36209(2) 0.33456(3) 0.02729(11) Uani 1 1 d . . . . .
N15 N 0.70150(16) 0.35656(7) 0.46852(16) 0.0294(6) Uani 1 1 d . . . . .
N16 N 0.75480(18) 0.33571(7) 0.61194(17) 0.0352(6) Uani 1 1 d . . . . .
N17 N 0.64818(17) 0.38967(7) 0.58451(17) 0.0335(6) Uani 1 1 d . . . . .
N18 N 0.62414(16) 0.40803(7) 0.35938(16) 0.0276(5) Uani 1 1 d . . . . .
N19 N 0.67390(17) 0.39124(7) 0.21116(17) 0.0327(6) Uani 1 1 d . . . . .
N20 N 0.7977(2) 0.30334(8) 0.49655(18) 0.0469(8) Uani 1 1 d . . . . .
H20A H 0.830865 0.287109 0.532459 0.056 Uiso 1 1 calc R . . . .
H20B H 0.795877 0.300458 0.440684 0.056 Uiso 1 1 calc R . . . .
N21 N 0.7008(2) 0.36800(8) 0.72156(18) 0.0443(7) Uani 1 1 d . . . . .
H21A H 0.734168 0.352148 0.758148 0.053 Uiso 1 1 calc R . . . .
H21B H 0.666731 0.386366 0.740580 0.053 Uiso 1 1 calc R . . . .
N22 N 0.84941(17) 0.37958(7) 0.36110(17) 0.0344(6) Uani 1 1 d . . . . .
N23 N 0.98633(18) 0.41103(9) 0.42844(19) 0.0458(7) Uani 1 1 d . . . . .
N24 N 0.99447(17) 0.35293(8) 0.34288(18) 0.0380(6) Uani 1 1 d . . . . .
N25 N 0.77163(16) 0.31623(7) 0.28422(16) 0.0276(5) Uani 1 1 d . . . . .
N26 N 0.60008(17) 0.31789(8) 0.29779(18) 0.0366(6) Uani 1 1 d . . . . .
N27 N 0.8470(2) 0.43632(10) 0.4417(2) 0.0661(11) Uani 1 1 d . . . . .
H27A H 0.787180 0.435632 0.431475 0.079 Uiso 1 1 calc R . . . .
H27B H 0.875003 0.455509 0.473336 0.079 Uiso 1 1 calc R . . . .
N28 N 1.12302(19) 0.38225(10) 0.4126(2) 0.0534(8) Uani 1 1 d . . . . .
H28A H 1.151744 0.400846 0.445532 0.064 Uiso 1 1 calc R . . . .
H28B H 1.154061 0.363513 0.390991 0.064 Uiso 1 1 calc R . . . .
Cl1 Cl 0.17118(5) 0.21795(2) 0.76934(5) 0.03859(19) Uani 1 1 d . . . . .
O1 O 0.12400(19) 0.19019(9) 0.70939(17) 0.0695(9) Uani 1 1 d . . . . .
O2 O 0.10876(17) 0.24484(7) 0.79899(19) 0.0579(7) Uani 1 1 d . . . . .
O3 O 0.23745(16) 0.23986(8) 0.73092(16) 0.0500(6) Uani 1 1 d . . . . .
O4 O 0.21569(18) 0.19602(8) 0.84289(19) 0.0643(8) Uani 1 1 d . . . . .
Cl2 Cl 0.29110(8) 0.46818(3) 0.55524(7) 0.0622(3) Uani 1 1 d . . . . .
O5A O 0.3933(4) 0.45659(16) 0.5680(5) 0.067(2) Uani 0.5 1 d . . P A 1
O5B O 0.3422(9) 0.4740(3) 0.4978(7) 0.143(5) Uani 0.5 1 d . . P A 2
O6A O 0.2849(6) 0.5032(3) 0.5115(6) 0.109(3) Uani 0.5 1 d . . P A 1
O6B O 0.1906(5) 0.4776(2) 0.4957(4) 0.089(2) Uani 0.5 1 d . . P A 2
O7A O 0.2891(10) 0.4744(4) 0.6455(8) 0.106(5) Uani 0.5 1 d . . P A 1
O7B O 0.2842(7) 0.4930(4) 0.6199(7) 0.090(4) Uani 0.5 1 d . . P A 2
O8A O 0.2657(9) 0.4302(3) 0.5663(11) 0.154(7) Uani 0.5 1 d . . P A 2
O8B O 0.2444(7) 0.4332(3) 0.5396(7) 0.092(5) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.80719(6) 0.20189(2) 0.40351(6) 0.0421(2) Uani 1 1 d . . . . .
O9A O 0.8105(6) 0.1948(2) 0.4851(5) 0.0478(18) Uani 0.5 1 d . . P B 1
O9B O 0.7813(7) 0.1765(2) 0.4793(6) 0.074(3) Uani 0.5 1 d . . P B 2
O10A O 0.8394(13) 0.1744(7) 0.3458(17) 0.037(3) Uani 0.5 1 d . . P B 1
O10B O 0.8484(15) 0.1722(7) 0.3605(17) 0.053(6) Uani 0.5 1 d . . P B 2
O11A O 0.7294(10) 0.2221(4) 0.3712(9) 0.094(5) Uani 0.5 1 d . . P B 1
O11B O 0.7163(8) 0.2077(3) 0.3550(9) 0.052(3) Uani 0.5 1 d . . P B 2
O12A O 0.8574(4) 0.23962(16) 0.3887(4) 0.0395(14) Uani 0.5 1 d . . P B 1
O12B O 0.8748(6) 0.2259(3) 0.4474(8) 0.145(5) Uani 0.5 1 d . . P B 2
Cl4 Cl 0.64243(5) 0.46522(2) 0.83830(5) 0.03027(17) Uani 1 1 d . . . . .
O13 O 0.57786(13) 0.48783(6) 0.87796(14) 0.0311(5) Uani 1 1 d . . . . .
O14A O 0.6026(12) 0.4311(5) 0.8016(10) 0.126(7) Uani 0.5 1 d . . P C 1
O14B O 0.6081(9) 0.4241(3) 0.8325(8) 0.0377(18) Uani 0.5 1 d . . P C 2
O15A O 0.6661(14) 0.4910(5) 0.7713(12) 0.089(6) Uani 0.5 1 d . . P C 1
O15B O 0.6467(14) 0.4765(5) 0.7534(11) 0.060(4) Uani 0.5 1 d . . P C 2
O16A O 0.7220(13) 0.4572(6) 0.8968(13) 0.073(5) Uani 0.5 1 d . . P C 1
O16B O 0.7274(10) 0.4644(5) 0.8915(10) 0.040(3) Uani 0.5 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.354(4) . ?
C1 N2 1.337(4) . ?
C1 N6 1.335(4) . ?
C2 N2 1.343(4) . ?
C2 N3 1.364(4) . ?
C2 N7 1.325(4) . ?
C3 C4 1.484(4) . ?
C3 N1 1.344(4) . ?
C3 N3 1.316(4) . ?
C4 C5 1.387(4) . ?
C4 N4 1.331(4) . ?
C5 C6 1.385(5) . ?
C6 C7 1.380(5) . ?
C7 C8 1.399(4) . ?
C8 C9 1.467(4) . ?
C8 N4 1.344(4) . ?
C9 C10 1.377(4) . ?
C9 N5 1.354(4) . ?
C10 C11 1.385(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.375(4) . ?
C13 N5 1.334(4) . ?
C14 N8 1.356(4) . ?
C14 N9 1.339(4) . ?
C14 N13 1.326(4) . ?
C15 N9 1.339(4) . ?
C15 N10 1.357(4) . ?
C15 N14 1.327(4) . ?
C16 C17 1.482(4) . ?
C16 N8 1.347(3) . ?
C16 N10 1.320(4) . ?
C17 C18 1.385(4) . ?
C17 N11 1.349(4) . ?
C18 C19 1.379(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.390(4) . ?
C21 C22 1.493(4) . ?
C21 N11 1.338(4) . ?
C22 C23 1.382(4) . ?
C22 N12 1.356(4) . ?
C23 C24 1.377(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.363(5) . ?
C26 N12 1.345(4) . ?
Co1 N1 2.141(2) . ?
Co1 N4 2.065(2) . ?
Co1 N5 2.164(2) . ?
Co1 N8 2.171(2) . ?
Co1 N11 2.067(2) . ?
Co1 N12 2.162(3) . ?
C1A C2A 1.462(11) . ?
C2A N1A 1.195(8) . ?
C27 N15 1.350(4) . ?
C27 N16 1.334(4) . ?
C27 N20 1.337(4) . ?
C28 N16 1.347(4) . ?
C28 N17 1.367(4) . ?
C28 N21 1.322(4) . ?
C29 C30 1.484(4) . ?
C29 N15 1.345(3) . ?
C29 N17 1.312(4) . ?
C30 C31 1.390(4) . ?
C30 N18 1.337(4) . ?
C31 C32 1.389(5) . ?
C32 C33 1.383(4) . ?
C33 C34 1.390(4) . ?
C34 C35 1.475(4) . ?
C34 N18 1.339(4) . ?
C35 C36 1.383(4) . ?
C35 N19 1.362(4) . ?
C36 C37 1.377(5) . ?
C37 C38 1.381(5) . ?
C38 C39 1.376(5) . ?
C39 N19 1.339(4) . ?
C40 N22 1.346(4) . ?
C40 N23 1.349(4) . ?
C40 N27 1.329(4) . ?
C41 N23 1.330(4) . ?
C41 N24 1.355(4) . ?
C41 N28 1.340(4) . ?
C42 C43 1.481(4) . ?
C42 N22 1.353(4) . ?
C42 N24 1.315(4) . ?
C43 C44 1.381(4) . ?
C43 N25 1.337(4) . ?
C44 C45 1.382(5) . ?
C45 C46 1.384(5) . ?
C46 C47 1.385(4) . ?
C47 C48 1.477(5) . ?
C47 N25 1.344(4) . ?
C48 C49 1.381(4) . ?
C48 N26 1.354(4) . ?
C49 C50 1.388(5) . ?
C50 C51 1.365(5) . ?
C51 C52 1.386(5) . ?
C52 N26 1.339(4) . ?
Co2 N15 2.127(3) . ?
Co2 N18 2.047(2) . ?
Co2 N19 2.161(3) . ?
Co2 N22 2.185(3) . ?
Co2 N25 2.046(2) . ?
Co2 N26 2.184(3) . ?
Cl1 O1 1.432(3) . ?
Cl1 O2 1.426(2) . ?
Cl1 O3 1.437(2) . ?
Cl1 O4 1.444(3) . ?
Cl2 O5A 1.552(6) . ?
Cl2 O5B 1.284(6) . ?
Cl2 O6A 1.359(7) . ?
Cl2 O6B 1.668(7) . ?
Cl2 O7A 1.439(13) . ?
Cl2 O7B 1.332(10) . ?
Cl2 O8A 1.350(11) . ?
Cl2 O8B 1.370(9) . ?
Cl3 O9A 1.298(7) . ?
Cl3 O9B 1.562(8) . ?
Cl3 O10A 1.43(2) . ?
Cl3 O10B 1.40(2) . ?
Cl3 O11A 1.371(13) . ?
Cl3 O11B 1.460(12) . ?
Cl3 O12A 1.509(6) . ?
Cl3 O12B 1.388(8) . ?
Cl4 O13 1.4411(19) . ?
Cl4 O14A 1.376(16) . ?
Cl4 O14B 1.472(11) . ?
Cl4 O15A 1.45(2) . ?
Cl4 O15B 1.399(18) . ?
Cl4 O16A 1.408(19) . ?
Cl4 O16B 1.404(14) . ?

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 C1 N1 124.3(3) . . ?
N6 C1 N1 117.5(3) . . ?
N6 C1 N2 118.2(3) . . ?
N2 C2 N3 124.6(3) . . ?
N7 C2 N2 118.5(3) . . ?
N7 C2 N3 116.9(3) . . ?
N1 C3 C4 115.3(3) . . ?
N3 C3 C4 117.6(3) . . ?
N3 C3 N1 127.1(3) . . ?
C5 C4 C3 125.1(3) . . ?
N4 C4 C3 113.4(3) . . ?
N4 C4 C5 121.5(3) . . ?
C6 C5 C4 117.9(3) . . ?
C7 C6 C5 120.7(3) . . ?
C6 C7 C8 118.5(3) . . ?
C7 C8 C9 125.5(3) . . ?
N4 C8 C7 120.0(3) . . ?
N4 C8 C9 114.5(3) . . ?
C10 C9 C8 123.6(3) . . ?
N5 C9 C8 114.9(3) . . ?
N5 C9 C10 121.4(3) . . ?
C9 C10 C11 119.2(3) . . ?
C12 C11 C10 119.3(3) . . ?
C13 C12 C11 118.4(3) . . ?
N5 C13 C12 122.9(3) . . ?
N9 C14 N8 124.8(3) . . ?
N13 C14 N8 117.7(3) . . ?
N13 C14 N9 117.5(3) . . ?
N9 C15 N10 125.5(3) . . ?
N14 C15 N9 117.6(3) . . ?
N14 C15 N10 116.9(3) . . ?
N8 C16 C17 115.0(3) . . ?
N10 C16 C17 117.8(3) . . ?
N10 C16 N8 127.2(3) . . ?
C18 C17 C16 124.9(3) . . ?
N11 C17 C16 113.4(2) . . ?
N11 C17 C18 121.6(3) . . ?
C19 C18 C17 117.8(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 118.7(3) . . ?
C20 C21 C22 125.3(3) . . ?
N11 C21 C20 120.8(3) . . ?
N11 C21 C22 113.9(3) . . ?
C23 C22 C21 123.5(3) . . ?
N12 C22 C21 114.9(3) . . ?
N12 C22 C23 121.6(3) . . ?
C24 C23 C22 119.9(3) . . ?
C23 C24 C25 118.5(3) . . ?
C26 C25 C24 119.2(3) . . ?
N12 C26 C25 123.4(3) . . ?
N1 Co1 N5 150.88(9) . . ?
N1 Co1 N8 90.43(9) . . ?
N1 Co1 N12 99.19(9) . . ?
N4 Co1 N1 76.07(9) . . ?
N4 Co1 N5 75.70(9) . . ?
N4 Co1 N8 113.80(9) . . ?
N4 Co1 N11 167.47(10) . . ?
N4 Co1 N12 94.31(10) . . ?
N5 Co1 N8 94.46(9) . . ?
N11 Co1 N1 113.04(9) . . ?
N11 Co1 N5 95.96(9) . . ?
N11 Co1 N8 75.72(9) . . ?
N11 Co1 N12 76.10(9) . . ?
N12 Co1 N5 89.90(9) . . ?
N12 Co1 N8 151.77(9) . . ?
C1 N1 Co1 129.90(19) . . ?
C3 N1 C1 114.2(2) . . ?
C3 N1 Co1 115.33(18) . . ?
C1 N2 C2 115.8(2) . . ?
C3 N3 C2 114.0(2) . . ?
C4 N4 C8 121.4(3) . . ?
C4 N4 Co1 119.40(19) . . ?
C8 N4 Co1 118.9(2) . . ?
C9 N5 Co1 114.82(19) . . ?
C13 N5 C9 118.7(3) . . ?
C13 N5 Co1 125.9(2) . . ?
C14 N8 Co1 130.16(19) . . ?
C16 N8 C14 113.7(2) . . ?
C16 N8 Co1 115.07(19) . . ?
C15 N9 C14 115.1(3) . . ?
C16 N10 C15 113.6(2) . . ?
C17 N11 Co1 119.5(2) . . ?
C21 N11 C17 120.3(3) . . ?
C21 N11 Co1 119.4(2) . . ?
C22 N12 Co1 115.0(2) . . ?
C26 N12 C22 117.5(3) . . ?
C26 N12 Co1 127.5(2) . . ?
N1A C2A C1A 168.7(7) . . ?
N16 C27 N15 124.7(3) . . ?
N16 C27 N20 118.1(3) . . ?
N20 C27 N15 117.1(3) . . ?
N16 C28 N17 124.9(3) . . ?
N21 C28 N16 117.9(3) . . ?
N21 C28 N17 117.2(3) . . ?
N15 C29 C30 114.4(3) . . ?
N17 C29 C30 118.8(3) . . ?
N17 C29 N15 126.8(3) . . ?
C31 C30 C29 124.7(3) . . ?
N18 C30 C29 113.7(2) . . ?
N18 C30 C31 121.6(3) . . ?
C32 C31 C30 117.4(3) . . ?
C33 C32 C31 120.5(3) . . ?
C32 C33 C34 119.0(3) . . ?
C33 C34 C35 125.2(3) . . ?
N18 C34 C33 120.2(3) . . ?
N18 C34 C35 114.6(2) . . ?
C36 C35 C34 123.6(3) . . ?
N19 C35 C34 115.3(3) . . ?
N19 C35 C36 121.1(3) . . ?
C37 C36 C35 119.3(3) . . ?
C36 C37 C38 120.1(3) . . ?
C39 C38 C37 117.8(3) . . ?
N19 C39 C38 123.4(3) . . ?
N22 C40 N23 125.2(3) . . ?
N27 C40 N22 118.1(3) . . ?
N27 C40 N23 116.7(3) . . ?
N23 C41 N24 125.5(3) . . ?
N23 C41 N28 119.1(3) . . ?
N28 C41 N24 115.4(3) . . ?
N22 C42 C43 115.8(3) . . ?
N24 C42 C43 116.5(3) . . ?
N24 C42 N22 127.7(3) . . ?
C44 C43 C42 123.7(3) . . ?
N25 C43 C42 113.7(3) . . ?
N25 C43 C44 122.7(3) . . ?
C43 C44 C45 117.1(3) . . ?
C44 C45 C46 120.8(3) . . ?
C45 C46 C47 118.8(3) . . ?
C46 C47 C48 125.3(3) . . ?
N25 C47 C46 120.5(3) . . ?
N25 C47 C48 114.2(3) . . ?
C49 C48 C47 123.9(3) . . ?
N26 C48 C47 114.3(3) . . ?
N26 C48 C49 121.8(3) . . ?
C48 C49 C50 118.7(3) . . ?
C51 C50 C49 120.2(3) . . ?
C50 C51 C52 117.9(4) . . ?
N26 C52 C51 123.2(3) . . ?
N15 Co2 N19 153.07(9) . . ?
N15 Co2 N22 90.92(10) . . ?
N15 Co2 N26 93.91(10) . . ?
N18 Co2 N15 76.35(9) . . ?
N18 Co2 N19 76.76(9) . . ?
N18 Co2 N22 110.75(9) . . ?
N18 Co2 N26 97.71(10) . . ?
N19 Co2 N22 97.22(10) . . ?
N19 Co2 N26 91.07(10) . . ?
N25 Co2 N15 114.09(9) . . ?
N25 Co2 N18 167.64(10) . . ?
N25 Co2 N19 92.78(9) . . ?
N25 Co2 N22 76.73(9) . . ?
N25 Co2 N26 75.63(10) . . ?
N26 Co2 N22 151.47(10) . . ?
C27 N15 Co2 128.9(2) . . ?
C29 N15 C27 114.5(3) . . ?
C29 N15 Co2 115.85(19) . . ?
C27 N16 C28 115.1(3) . . ?
C29 N17 C28 113.9(2) . . ?
C30 N18 C34 121.2(2) . . ?
C30 N18 Co2 119.42(19) . . ?
C34 N18 Co2 119.1(2) . . ?
C35 N19 Co2 113.9(2) . . ?
C39 N19 C35 118.4(3) . . ?
C39 N19 Co2 127.6(2) . . ?
C40 N22 C42 113.0(3) . . ?
C40 N22 Co2 133.8(2) . . ?
C42 N22 Co2 112.8(2) . . ?
C41 N23 C40 115.0(3) . . ?
C42 N24 C41 113.5(3) . . ?
C43 N25 C47 120.2(3) . . ?
C43 N25 Co2 118.53(19) . . ?
C47 N25 Co2 119.0(2) . . ?
C48 N26 Co2 114.7(2) . . ?
C52 N26 C48 118.2(3) . . ?
C52 N26 Co2 127.2(2) . . ?
O1 Cl1 O3 110.88(15) . . ?
O1 Cl1 O4 108.16(18) . . ?
O2 Cl1 O1 110.56(18) . . ?
O2 Cl1 O3 109.67(15) . . ?
O2 Cl1 O4 107.68(18) . . ?
O3 Cl1 O4 109.82(16) . . ?
O5B Cl2 O6B 98.9(7) . . ?
O5B Cl2 O7B 124.4(6) . . ?
O5B Cl2 O8A 116.4(8) . . ?
O6A Cl2 O5A 105.7(4) . . ?
O6A Cl2 O7A 111.3(7) . . ?
O6A Cl2 O8B 131.3(7) . . ?
O7A Cl2 O5A 94.5(6) . . ?
O7B Cl2 O6B 98.1(5) . . ?
O7B Cl2 O8A 116.0(9) . . ?
O8A Cl2 O6B 90.4(6) . . ?
O8B Cl2 O5A 105.5(5) . . ?
O8B Cl2 O7A 102.4(7) . . ?
O9A Cl3 O10A 122.9(11) . . ?
O9A Cl3 O11A 111.0(8) . . ?
O9A Cl3 O12A 111.2(4) . . ?
O10A Cl3 O12A 103.0(8) . . ?
O10B Cl3 O9B 99.0(11) . . ?
O10B Cl3 O11B 106.5(11) . . ?
O11A Cl3 O10A 115.6(12) . . ?
O11A Cl3 O12A 86.3(6) . . ?
O11B Cl3 O9B 98.9(7) . . ?
O12B Cl3 O9B 100.7(7) . . ?
O12B Cl3 O10B 108.5(10) . . ?
O12B Cl3 O11B 136.3(6) . . ?
O13 Cl4 O14B 105.9(5) . . ?
O13 Cl4 O15A 104.6(7) . . ?
O14A Cl4 O13 110.4(7) . . ?
O14A Cl4 O15A 109.3(9) . . ?
O14A Cl4 O16A 112.3(10) . . ?
O15B Cl4 O13 113.7(8) . . ?
O15B Cl4 O14B 105.2(7) . . ?
O15B Cl4 O16B 113.9(11) . . ?
O16A Cl4 O13 111.6(8) . . ?
O16A Cl4 O15A 108.3(12) . . ?
O16B Cl4 O13 110.6(6) . . ?
O16B Cl4 O14B 106.9(9) . . ?

_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 0.000 0.000 0.000 9.0 2.5 ?
2 0.000 0.000 0.500 764.2 161.3 ?
3 0.000 0.500 0.000 764.2 161.3 ?
4 0.000 0.500 0.500 9.0 2.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2063854'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: They could be due to the beam stopper
;
# Added during the CSD deposition process: Monday 15 March 2021 03:08 PM
# end Validation Reply Form

_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H19 Co N9 O, C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C19 H22 Cl2 Co N10 O9'
_chemical_formula_weight         664.29
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0029(4)
_cell_length_b                   11.8949(4)
_cell_length_c                   12.5420(4)
_cell_angle_alpha                65.515(3)
_cell_angle_beta                 78.397(3)
_cell_angle_gamma                82.037(3)
_cell_volume                     1327.79(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    5671
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      27.4130
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_min  0.97652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.346
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       ?
_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                5057
_reflns_number_total             6074
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.028
_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)+(0.0335P)²+0.7855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O6A(0.5) O8A(0.5) O6B(0.5) O8B(0.5) O9A(0.5) O7A(0.5) O9B(0.5)
 O7B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9)
3.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N7(H7A,H7B)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.5476(2) 0.2823(2) 0.65966(19) 0.0251(5) Uani 1 1 d . . . . .
H1 H 0.554927 0.369356 0.625481 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4704(2) 0.2314(2) 0.6128(2) 0.0294(5) Uani 1 1 d . . . . .
H2 H 0.426136 0.282584 0.547091 0.035 Uiso 1 1 calc R . . . .
C3 C 0.4588(2) 0.1060(2) 0.6629(2) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.407595 0.069125 0.631116 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5220(2) 0.0333(2) 0.7598(2) 0.0227(5) Uani 1 1 d . . . . .
H4 H 0.513142 -0.053586 0.796522 0.027 Uiso 1 1 calc R . . . .
C5 C 0.5982(2) 0.0895(2) 0.80212(18) 0.0174(4) Uani 1 1 d . . . . .
C6 C 0.6704(2) 0.02166(19) 0.90562(18) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.6736(2) -0.1057(2) 0.97157(19) 0.0217(5) Uani 1 1 d . . . . .
H7 H 0.628194 -0.157635 0.951668 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7443(2) -0.1549(2) 1.06651(19) 0.0229(5) Uani 1 1 d . . . . .
H8 H 0.747052 -0.241485 1.112895 0.028 Uiso 1 1 calc R . . . .
C9 C 0.8115(2) -0.0784(2) 1.09468(18) 0.0206(5) Uani 1 1 d . . . . .
H9 H 0.860599 -0.111403 1.159689 0.025 Uiso 1 1 calc R . . . .
C10 C 0.8046(2) 0.04707(19) 1.02504(17) 0.0162(4) Uani 1 1 d . . . . .
C11 C 0.8715(2) 0.1418(2) 1.04130(17) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.9917(2) 0.1976(2) 1.14317(18) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.9244(2) 0.3425(2) 0.97335(18) 0.0170(4) Uani 1 1 d . . . . .
C14 C 0.9998(2) 0.2245(2) 0.63677(19) 0.0205(5) Uani 1 1 d . . . . .
C15 C 1.1064(2) 0.2187(3) 0.5412(2) 0.0317(6) Uani 1 1 d . . . . .
H15A H 1.190281 0.249346 0.545645 0.048 Uiso 1 1 calc GR . . . .
H15B H 1.076761 0.270042 0.464656 0.048 Uiso 1 1 calc GR . . . .
H15C H 1.124098 0.132797 0.548740 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.4704(2) 0.4117(2) 0.90690(19) 0.0215(5) Uani 1 1 d . . . . .
C17 C 0.3385(2) 0.4758(2) 0.9234(2) 0.0347(6) Uani 1 1 d . . . . .
H17A H 0.288149 0.487069 0.859913 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.352209 0.556861 0.921071 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.286201 0.426832 1.000376 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.2050(2) 0.8933(2) 0.5093(2) 0.0272(5) Uani 1 1 d . . . . .
C19 C 0.2838(3) 0.8377(3) 0.6055(2) 0.0407(7) Uani 1 1 d . . . . .
H19A H 0.375252 0.869597 0.578613 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.291732 0.747625 0.630456 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.237877 0.858173 0.672477 0.061 Uiso 1 1 calc GR . . . .
N1 N 0.61233(18) 0.21270(17) 0.75171(15) 0.0183(4) Uani 1 1 d . . . . .
N2 N 0.73486(17) 0.09471(16) 0.93344(14) 0.0150(3) Uani 1 1 d . . . . .
N3 N 0.93136(18) 0.10559(17) 1.13562(15) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.98872(18) 0.31689(17) 1.06608(15) 0.0199(4) Uani 1 1 d . . . . .
N5 N 0.86333(17) 0.25689(16) 0.95673(14) 0.0154(4) Uani 1 1 d . . . . .
N6 N 1.0565(2) 0.16612(19) 1.23498(16) 0.0276(5) Uani 1 1 d . . . . .
H6A H 1.095888 0.222599 1.244047 0.033 Uiso 1 1 calc R . . . .
H6B H 1.060036 0.088783 1.286774 0.033 Uiso 1 1 calc R . . . .
N7 N 0.91856(18) 0.45862(16) 0.89448(15) 0.0197(4) Uani 1 1 d . . . . .
H7A H 0.956002 0.516051 0.903727 0.024 Uiso 1 1 calc R . . . .
H7B H 0.877224 0.478264 0.832886 0.024 Uiso 1 1 calc R . . . .
N8 N 0.91779(18) 0.22999(17) 0.71162(16) 0.0205(4) Uani 1 1 d . . . . .
N9 N 0.57305(19) 0.36049(17) 0.89426(15) 0.0217(4) Uani 1 1 d . . . . .
N10 N 0.1444(2) 0.9387(2) 0.4331(2) 0.0351(5) Uani 1 1 d . . . . .
O1 O 0.7810(2) 0.45500(16) 0.69746(15) 0.0260(4) Uani 1 1 d . . . . .
H1A H 0.815(3) 0.464(3) 0.639(3) 0.042(10) Uiso 1 1 d . . . . .
H1B H 0.723(3) 0.513(3) 0.690(2) 0.039(9) Uiso 1 1 d . . . . .
O2 O 0.2635(2) 0.31480(18) 0.23825(19) 0.0473(5) Uani 1 1 d . . . . .
O3 O 0.4970(2) 0.26234(17) 0.19097(16) 0.0436(5) Uani 1 1 d . . . . .
O4 O 0.37680(17) 0.15338(15) 0.38015(14) 0.0306(4) Uani 1 1 d . . . . .
O5 O 0.42513(16) 0.36006(15) 0.32332(14) 0.0269(4) Uani 1 1 d . . . . .
O6A O 0.0932(4) 0.5045(3) 0.5382(3) 0.0309(8) Uani 0.5 1 d . . P A 1
O8A O 0.3092(4) 0.5304(5) 0.5674(4) 0.0519(12) Uani 0.5 1 d . . P A 1
O6B O 0.2177(10) 0.4851(6) 0.5271(4) 0.105(2) Uani 0.5 1 d . . P A 2
O8B O 0.3202(6) 0.5204(7) 0.6526(9) 0.110(3) Uani 0.5 1 d . . P A 2
O9A O 0.1121(17) 0.5967(14) 0.6701(10) 0.045(3) Uani 0.5 1 d . . P A 1
O7A O 0.1615(17) 0.388(2) 0.7344(13) 0.036(2) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.39085(5) 0.27125(5) 0.28322(5) 0.02165(12) Uani 1 1 d . . . . .
Cl2 Cl 0.18288(7) 0.50077(6) 0.62975(5) 0.03586(16) Uani 1 1 d . . . . .
Co Co 0.74983(3) 0.27860(3) 0.81959(2) 0.01505(8) Uani 1 1 d . . . . .
O9B O 0.0965(17) 0.5945(15) 0.6373(11) 0.058(3) Uani 0.5 1 d . . P A 2
O7B O 0.161(2) 0.381(2) 0.7095(14) 0.049(3) Uani 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(3) . ?
C1 N1 1.341(3) . ?
C2 C3 1.369(4) . ?
C3 C4 1.382(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.485(3) . ?
C5 N1 1.350(3) . ?
C6 C7 1.392(3) . ?
C6 N2 1.338(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.488(3) . ?
C10 N2 1.342(3) . ?
C11 N3 1.317(3) . ?
C11 N5 1.344(3) . ?
C12 N3 1.365(3) . ?
C12 N4 1.346(3) . ?
C12 N6 1.327(3) . ?
C13 N4 1.346(3) . ?
C13 N5 1.361(3) . ?
C13 N7 1.326(3) . ?
C14 C15 1.454(3) . ?
C14 N8 1.134(3) . ?
C16 C17 1.452(3) . ?
C16 N9 1.136(3) . ?
C18 C19 1.446(4) . ?
C18 N10 1.135(3) . ?
N1 Co 2.1340(18) . ?
N2 Co 2.0644(17) . ?
N5 Co 2.1564(17) . ?
N8 Co 2.1108(18) . ?
N9 Co 2.1368(19) . ?
O1 Co 2.0423(17) . ?
O2 Cl1 1.4401(18) . ?
O3 Cl1 1.4332(18) . ?
O4 Cl1 1.4270(16) . ?
O5 Cl1 1.4480(16) . ?
O6A Cl2 1.577(4) . ?
O8A Cl2 1.353(4) . ?
O6B Cl2 1.347(5) . ?
O8B Cl2 1.525(5) . ?
O9A Cl2 1.474(14) . ?
O7A Cl2 1.44(2) . ?
Cl2 O9B 1.336(15) . ?
Cl2 O7B 1.37(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.2(2) . . ?
C3 C2 C1 118.9(2) . . ?
C2 C3 C4 119.7(2) . . ?
C5 C4 C3 118.7(2) . . ?
C4 C5 C6 123.8(2) . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 C6 114.30(18) . . ?
C7 C6 C5 125.5(2) . . ?
N2 C6 C5 113.83(18) . . ?
N2 C6 C7 120.6(2) . . ?
C8 C7 C6 118.6(2) . . ?
C7 C8 C9 120.4(2) . . ?
C10 C9 C8 117.9(2) . . ?
C9 C10 C11 125.10(19) . . ?
N2 C10 C9 121.6(2) . . ?
N2 C10 C11 113.35(18) . . ?
N3 C11 C10 117.69(18) . . ?
N3 C11 N5 126.9(2) . . ?
N5 C11 C10 115.46(18) . . ?
N4 C12 N3 125.12(19) . . ?
N6 C12 N3 116.8(2) . . ?
N6 C12 N4 118.1(2) . . ?
N4 C13 N5 124.00(19) . . ?
N7 C13 N4 117.9(2) . . ?
N7 C13 N5 118.13(19) . . ?
N8 C14 C15 179.0(3) . . ?
N9 C16 C17 179.4(2) . . ?
N10 C18 C19 178.8(3) . . ?
C1 N1 C5 118.63(19) . . ?
C1 N1 Co 125.25(15) . . ?
C5 N1 Co 115.97(14) . . ?
C6 N2 C10 120.88(18) . . ?
C6 N2 Co 119.02(14) . . ?
C10 N2 Co 119.52(14) . . ?
C11 N3 C12 114.01(18) . . ?
C13 N4 C12 115.28(19) . . ?
C11 N5 C13 114.68(18) . . ?
C11 N5 Co 115.20(14) . . ?
C13 N5 Co 130.08(14) . . ?
C14 N8 Co 166.62(18) . . ?
C16 N9 Co 162.83(18) . . ?
O2 Cl1 O5 107.92(11) . . ?
O3 Cl1 O2 110.07(13) . . ?
O3 Cl1 O5 109.13(11) . . ?
O4 Cl1 O2 109.99(11) . . ?
O4 Cl1 O3 110.02(11) . . ?
O4 Cl1 O5 109.67(10) . . ?
O8A Cl2 O6A 106.0(3) . . ?
O8A Cl2 O9A 113.0(7) . . ?
O8A Cl2 O7A 121.6(7) . . ?
O6B Cl2 O8B 102.4(5) . . ?
O6B Cl2 O7B 101.1(7) . . ?
O9A Cl2 O6A 102.5(5) . . ?
O7A Cl2 O6A 108.7(7) . . ?
O7A Cl2 O9A 103.4(8) . . ?
O9B Cl2 O6B 121.0(6) . . ?
O9B Cl2 O8B 107.0(7) . . ?
O9B Cl2 O7B 120.6(10) . . ?
O7B Cl2 O8B 101.9(9) . . ?
N1 Co N5 151.27(7) . . ?
N1 Co N9 86.56(7) . . ?
N2 Co N1 75.85(7) . . ?
N2 Co N5 76.04(7) . . ?
N2 Co N8 90.11(7) . . ?
N2 Co N9 100.73(7) . . ?
N8 Co N1 90.58(7) . . ?
N8 Co N5 95.28(7) . . ?
N8 Co N9 167.72(7) . . ?
N9 Co N5 92.93(7) . . ?
O1 Co N1 104.28(7) . . ?
O1 Co N2 174.32(7) . . ?
O1 Co N5 104.28(7) . . ?
O1 Co N8 84.21(7) . . ?
O1 Co N9 84.93(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mp68a_sq
_database_code_depnum_ccdc_archive 'CCDC 2063856'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_mp68a_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Due to solvent disorder, the overall quality of the data is poor and this results in high R1 factor (0.1444) with scan width of 1 degree and exposure time of 5 s 
;
_vrf_PLAT026_mp68a_sq            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check
RESPONSE: Due to solvent disorder, the overall quality of the data is poor and this results in high R1 factor (0.1444) with scan width of 1 degree and exposure time of 5 s 
;
_vrf_PLAT341_mp68a_sq            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01986 Ang.
RESPONSE: Due to solvent disorder, the overall quality of the data is poor and this results in high R1 factor (0.1444) with scan width of 1 degree and exposure time of 5 s 
;
_vrf_PLAT369_mp68a_sq            
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C25      - C26      .       1.62 Ang.
RESPONSE: Unresolved disorder
;
_vrf_PLAT420_mp68a_sq            
;
PROBLEM: D-H Without Acceptor       O37      --H37A     .     Please Check
RESPONSE: Solvent molecules have been removed from our model
;
_vrf_PLAT910_mp68a_sq            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         46 Note
RESPONSE: This is due to beam stopper
;
_vrf_PLAT934_mp68a_sq            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          5 Check
RESPONSE: Due to solvent disorder, the overall quality of the data is poor and this results in high R1 factor (0.1444) with scan width of 1 degree and exposure time of 5 s 
;
# Added during the CSD deposition process: Monday 15 March 2021 03:11 PM
# end Validation Reply Form

_audit_creation_date             2021-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H22 Co N14, 0.5(C13 H11 Co N7), C18 H4 Cr3 Mn3 O38, 0.5(C13 H11 N7)'
_chemical_formula_sum            'C57 H37 Co1.50 Cr3 Mn3 N21 O38'
_chemical_formula_weight         2033.29
_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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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                   27.6225(11)
_cell_length_b                   15.5013(3)
_cell_length_c                   28.2471(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.388(5)
_cell_angle_gamma                90
_cell_volume                     10739.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4169
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      21.2520
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4070
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.2830
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            53497
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      120.00(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_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                9797
_reflns_number_total             27369
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.362
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         27369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2659
_refine_ls_R_factor_gt           0.1445
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1975P)²+16.3701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3823
_refine_ls_wR_factor_ref         0.4658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C58-N28
 1.28 with sigma of 0.02
3. Others
 Fixed Sof: Co2(0.5) N18(0.5) N20(0.5) H20A(0.5) H20B(0.5) N21(0.5) H21A(0.5)
 H21B(0.5) N22(0.5) C58(0.5) N23(0.5) C59(0.5) N24(0.5) C60(0.5) N25(0.5)
 N26(0.5) C66(0.5) C67(0.5) H67(0.5) C68(0.5) H68(0.5) C69(0.5) H69(0.5)
 C70(0.5) H70(0.5) N27(0.5) H27A(0.5) H27B(0.5) N28(0.5) H28A(0.5) H28B(0.5)
 C47(0.5) N17(0.5) C45(0.5) N16(0.5) C46(0.5) N15(0.5) C48(0.5) C49(0.5)
 H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) C54(0.5) H54(0.5)
 C55(0.5) H55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) N19(0.5) C53(0.5)
 C61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5) H64(0.5) C65(0.5)
4.a Rotating group:
 O37(H37A,H37B), O38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C68(H68), C69(H69), C70(H70), C23(H23), C24(H24), C25(H25),
 C28(H28), C29(H29), C30(H30), C31(H31), C36(H36), C37(H37), C38(H38), C41(H41),
  C42(H42), C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C54(H54),
 C55(H55), C56(H56), C57(H57), C62(H62), C63(H63), C64(H64)
4.c Fitted hexagon refined as free rotating group:
 N22(C58,N23,C59,N24,C60), N26(C66,C67,C68,C69,C70), C47(N17,C45,N16,C46,N15),
 C54(C55,C56,C57,N19,C53)
4.d X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N7(H7A,H7B), N13(H13A,H13B), N14(H14A,H14B), N20(H20A,H20B),
 N21(H21A,H21B), N27(H27A,H27B), N28(H28A,H28B)
;
_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 0.50226(6) 0.68671(12) 0.37961(6) 0.0484(5) Uani 1 1 d . . . . .
Co2 Co 0.50184(11) 0.61348(19) -0.02311(11) 0.0351(7) Uani 0.5 1 d . . P A 1
Mn1 Mn 0.79341(8) 1.03079(11) 0.67161(7) 0.0429(5) Uani 1 1 d . . . . .
Mn2 Mn 0.75042(8) 0.52648(11) 0.50578(7) 0.0432(5) Uani 1 1 d . . . . .
Mn3 Mn 0.67008(7) 1.02439(10) 0.28322(7) 0.0353(4) Uani 1 1 d . . . . .
Cr1 Cr 0.76094(7) 0.68350(12) 0.68108(7) 0.0402(5) Uani 1 1 d . . . . .
Cr2 Cr 0.73217(8) 0.18039(11) 0.47714(7) 0.0398(5) Uani 1 1 d . . . . .
Cr3 Cr 0.75037(7) 0.69348(11) 0.33775(7) 0.0369(4) Uani 1 1 d . . . . .
O1 O 0.7373(3) 0.9211(5) 0.6240(3) 0.0425(19) Uani 1 1 d . . . . .
O2 O 0.8290(3) 0.9162(5) 0.7215(3) 0.0400(18) Uani 1 1 d . . . . .
O3 O 0.7283(3) 0.7815(5) 0.6310(3) 0.0425(19) Uani 1 1 d . . . . .
O4 O 0.8100(3) 0.7747(4) 0.7261(3) 0.0407(19) Uani 1 1 d . . . . .
O5 O 0.7115(3) 0.6008(4) 0.6264(3) 0.0395(19) Uani 1 1 d . . . . .
O6 O 0.8100(3) 0.6573(5) 0.6501(3) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.7033(3) 0.5443(5) 0.5499(3) 0.050(2) Uani 1 1 d . . . . .
O8 O 0.8057(3) 0.5964(6) 0.5772(3) 0.056(2) Uani 1 1 d . . . . .
O9 O 0.6943(3) 0.4266(5) 0.4557(3) 0.046(2) Uani 1 1 d . . . . .
O10 O 0.7956(3) 0.4084(5) 0.5347(3) 0.048(2) Uani 1 1 d . . . . .
O11 O 0.6871(3) 0.2848(5) 0.4432(3) 0.0440(19) Uani 1 1 d . . . . .
O12 O 0.7889(3) 0.2649(5) 0.5189(3) 0.0451(19) Uani 1 1 d . . . . .
O13 O 0.7071(3) 0.1789(5) 0.5317(3) 0.0404(18) Uani 1 1 d . . . . .
O14 O 0.7796(3) 0.0857(5) 0.5201(3) 0.045(2) Uani 1 1 d . . . . .
O15 O 0.7343(3) 0.1230(5) 0.6139(3) 0.046(2) Uani 1 1 d . . . . .
O16 O 0.8096(4) 0.0268(5) 0.5994(3) 0.050(2) Uani 1 1 d . . . . .
O17 O 0.7097(3) 0.6993(5) 0.7099(3) 0.048(2) Uani 1 1 d . . . . .
O18 O 0.7904(3) 0.5922(5) 0.7349(3) 0.048(2) Uani 1 1 d . . . . .
O19 O 0.6888(4) 0.6402(5) 0.7704(3) 0.051(2) Uani 1 1 d . . . . .
O20 O 0.7691(4) 0.5241(5) 0.7948(3) 0.050(2) Uani 1 1 d . . . . .
O21 O 0.8043(3) 0.5636(5) 0.4734(3) 0.044(2) Uani 1 1 d . . . . .
O22 O 0.6991(3) 0.6125(5) 0.4401(3) 0.0435(19) Uani 1 1 d . . . . .
O23 O 0.8029(3) 0.6336(5) 0.4028(3) 0.045(2) Uani 1 1 d . . . . .
O24 O 0.6981(3) 0.6674(5) 0.3669(3) 0.0418(19) Uani 1 1 d . . . . .
O25 O 0.7569(3) 0.1748(5) 0.4217(3) 0.0443(19) Uani 1 1 d . . . . .
O26 O 0.6742(3) 0.1016(5) 0.4288(3) 0.0404(18) Uani 1 1 d . . . . .
O27 O 0.7270(4) 0.1244(5) 0.3388(3) 0.048(2) Uani 1 1 d . . . . .
O28 O 0.6435(3) 0.0434(5) 0.3472(3) 0.048(2) Uani 1 1 d . . . . .
O29 O 0.8078(3) 0.7101(5) 0.3142(3) 0.0397(18) Uani 1 1 d . . . . .
O30 O 0.7357(3) 0.5848(5) 0.2962(3) 0.045(2) Uani 1 1 d . . . . .
O31 O 0.8464(3) 0.6361(5) 0.2730(3) 0.0432(19) Uani 1 1 d . . . . .
O32 O 0.7672(3) 0.5124(5) 0.2478(3) 0.046(2) Uani 1 1 d . . . . .
O33 O 0.6956(3) 0.7565(4) 0.2753(3) 0.0383(18) Uani 1 1 d . . . . .
O34 O 0.7640(3) 0.8084(5) 0.3721(3) 0.0365(17) Uani 1 1 d . . . . .
O35 O 0.6613(3) 0.8911(4) 0.2536(3) 0.0339(16) Uani 1 1 d . . . . .
O36 O 0.7315(3) 0.9419(5) 0.3527(3) 0.0396(18) Uani 1 1 d . . . . .
O37 O 0.8848(5) 1.0667(7) 0.7042(4) 0.112(5) Uani 1 1 d . . . . .
H37A H 0.901884 1.062597 0.677944 0.168 Uiso 1 1 d GR . . . .
H37B H 0.912651 1.026810 0.733695 0.168 Uiso 1 1 d GR . . . .
O38 O 0.5807(3) 1.0287(5) 0.2395(4) 0.063(3) Uani 1 1 d . . . . .
H38A H 0.555297 1.024697 0.252785 0.094 Uiso 1 1 d GR . . . .
H38B H 0.559008 1.034805 0.202728 0.094 Uiso 1 1 d GR . . . .
N1 N 0.5021(5) 0.5492(8) 0.3635(4) 0.064(4) Uani 1 1 d . . . . .
N2 N 0.5386(5) 0.4105(7) 0.3534(4) 0.061(3) Uani 1 1 d . . . . .
N3 N 0.4471(5) 0.4245(7) 0.3272(4) 0.064(4) Uani 1 1 d . . . . .
N4 N 0.4232(4) 0.6457(7) 0.3524(4) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.4619(4) 0.8056(8) 0.3867(5) 0.063(3) Uani 1 1 d . . . . .
N6 N 0.5919(5) 0.5262(7) 0.3889(4) 0.064(3) Uani 1 1 d . . . . .
H6A H 0.618805 0.493682 0.393175 0.077 Uiso 1 1 calc R . . . .
H6B H 0.597497 0.579258 0.398855 0.077 Uiso 1 1 calc R . . . .
N7 N 0.4774(5) 0.2966(7) 0.3138(5) 0.069(4) Uani 1 1 d . . . . .
H7A H 0.502405 0.261953 0.315346 0.083 Uiso 1 1 calc R . . . .
H7B H 0.444080 0.279455 0.300241 0.083 Uiso 1 1 calc R . . . .
N8 N 0.5114(4) 0.7291(7) 0.3119(4) 0.054(3) Uani 1 1 d . . . . .
N9 N 0.4916(5) 0.7466(10) 0.2211(5) 0.090(5) Uani 1 1 d . . . . .
N10 N 0.5754(4) 0.7993(7) 0.2901(4) 0.050(3) Uani 1 1 d . . . . .
N11 N 0.5787(4) 0.7423(6) 0.4144(4) 0.042(2) Uani 1 1 d . . . . .
N12 N 0.5341(4) 0.6617(6) 0.4647(4) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.4321(4) 0.6777(9) 0.2423(4) 0.089(5) Uani 1 1 d . . . . .
H13A H 0.410505 0.672217 0.208838 0.107 Uiso 1 1 calc R . . . .
H13B H 0.422927 0.657570 0.265415 0.107 Uiso 1 1 calc R . . . .
N14 N 0.5538(4) 0.8105(8) 0.2024(4) 0.068(4) Uani 1 1 d . . . . .
H14A H 0.532997 0.798715 0.169438 0.082 Uiso 1 1 calc R . . . .
H14B H 0.584094 0.837203 0.211563 0.082 Uiso 1 1 calc R . . . .
N18 N 0.5655(8) 0.4024(12) 0.0981(8) 0.047(5) Uiso 0.5 1 d . . P B 2
N20 N 0.4719(7) 0.1876(10) 0.1992(7) 0.034(4) Uiso 0.5 1 d . . P B 2
H20A H 0.445015 0.154076 0.193644 0.040 Uiso 0.5 1 calc R . P B 2
H20B H 0.498608 0.192598 0.230733 0.040 Uiso 0.5 1 calc R . P B 2
N21 N 0.3943(8) 0.2652(12) 0.0181(8) 0.048(5) Uiso 0.5 1 d . . P B 2
H21A H 0.398417 0.294031 -0.005843 0.057 Uiso 0.5 1 calc R . P B 2
H21B H 0.364106 0.238916 0.010004 0.057 Uiso 0.5 1 calc R . P B 2
N22 N 0.4765(5) 0.7148(7) 0.0123(4) 0.031(4) Uiso 0.5 1 d . . P A 1
C58 C 0.4271(4) 0.7587(8) -0.0106(3) 0.029(4) Uiso 0.5 1 d DG . P A 1
N23 N 0.4085(4) 0.7998(7) 0.0217(4) 0.032(4) Uiso 0.5 1 d G . P A 1
C59 C 0.4393(5) 0.7970(8) 0.0769(4) 0.047(6) Uiso 0.5 1 d G . P A 1
N24 N 0.4887(5) 0.7530(8) 0.0997(3) 0.038(4) Uiso 0.5 1 d G . P A 1
C60 C 0.5073(4) 0.7119(7) 0.0674(4) 0.038(5) Uiso 0.5 1 d G . P A 1
N25 N 0.5624(7) 0.6209(11) 0.0549(7) 0.035(4) Uiso 0.5 1 d . . P A 1
N26 N 0.5635(5) 0.5343(8) -0.0227(6) 0.044(5) Uiso 0.5 1 d . . P A 1
C66 C 0.6099(6) 0.5230(9) 0.0257(5) 0.032(5) Uiso 0.5 1 d G . P A 1
C67 C 0.6516(5) 0.4694(11) 0.0288(6) 0.079(9) Uiso 0.5 1 d G . P A 1
H67 H 0.682670 0.461867 0.061226 0.095 Uiso 0.5 1 calc R . P A 1
C68 C 0.6468(7) 0.4270(11) -0.0165(8) 0.096(11) Uiso 0.5 1 d G . P A 1
H68 H 0.674714 0.391137 -0.014404 0.115 Uiso 0.5 1 calc R . P A 1
C69 C 0.6004(8) 0.4383(11) -0.0649(6) 0.082(10) Uiso 0.5 1 d G . P A 1
H69 H 0.597192 0.409941 -0.095194 0.098 Uiso 0.5 1 calc R . P A 1
C70 C 0.5587(6) 0.4919(10) -0.0680(5) 0.044(6) Uiso 0.5 1 d G . P A 1
H70 H 0.527625 0.499475 -0.100355 0.053 Uiso 0.5 1 calc R . P A 1
N27 N 0.4140(8) 0.8188(12) 0.1059(8) 0.049(5) Uiso 0.5 1 d . . P A 1
H27A H 0.428388 0.805531 0.139166 0.059 Uiso 0.5 1 calc R . P A 1
H27B H 0.383492 0.845970 0.091244 0.059 Uiso 0.5 1 calc R . P A 1
N28 N 0.4068(8) 0.7694(12) -0.0596(6) 0.050(5) Uiso 0.5 1 d D . P A 1
H28A H 0.379632 0.803895 -0.075366 0.060 Uiso 0.5 1 calc R . P A 1
H28B H 0.419892 0.742310 -0.077667 0.060 Uiso 0.5 1 calc R . P A 1
C1 C 0.7518(4) 0.8525(6) 0.6484(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.7999(4) 0.8465(7) 0.7028(4) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.7288(5) 0.5811(7) 0.5930(4) 0.040(3) Uani 1 1 d . . . . .
C4 C 0.7863(5) 0.6156(8) 0.6074(5) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.7119(5) 0.3525(8) 0.4648(4) 0.040(3) Uani 1 1 d . . . . .
C6 C 0.7707(5) 0.3439(8) 0.5107(4) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.7359(5) 0.1293(7) 0.5725(4) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.7795(5) 0.0739(7) 0.5633(5) 0.039(3) Uani 1 1 d . . . . .
C9 C 0.7177(5) 0.6442(7) 0.7470(5) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.7632(5) 0.5847(7) 0.7603(5) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.7809(5) 0.6088(7) 0.4305(4) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.7208(4) 0.6299(6) 0.4127(5) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.7240(5) 0.1339(7) 0.3812(5) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.6771(4) 0.0876(8) 0.3843(5) 0.044(3) Uani 1 1 d . . . . .
C15 C 0.8120(5) 0.6471(7) 0.2893(4) 0.038(3) Uani 1 1 d . . . . .
C16 C 0.7671(4) 0.5752(6) 0.2754(4) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.6923(4) 0.8380(6) 0.2857(4) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.7339(4) 0.8646(7) 0.3416(5) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.5448(6) 0.4964(9) 0.3685(5) 0.054(3) Uani 1 1 d . . . . .
C20 C 0.4901(7) 0.3761(11) 0.3321(6) 0.074(5) Uani 1 1 d . . . . .
C21 C 0.4559(5) 0.5107(10) 0.3436(5) 0.058(4) Uani 1 1 d . . . . .
C22 C 0.4112(6) 0.5598(8) 0.3429(5) 0.053(3) Uani 1 1 d . . . . .
C23 C 0.3612(5) 0.5281(10) 0.3359(6) 0.065(4) Uani 1 1 d . . . . .
H23 H 0.352616 0.470001 0.328786 0.079 Uiso 1 1 calc R . . . .
C24 C 0.3249(6) 0.5842(10) 0.3397(5) 0.063(4) Uani 1 1 d . . . . .
H24 H 0.291666 0.561940 0.334912 0.076 Uiso 1 1 calc R . . . .
C25 C 0.3337(6) 0.6713(11) 0.3500(6) 0.074(5) Uani 1 1 d . . . . .
H25 H 0.308514 0.708638 0.352286 0.088 Uiso 1 1 calc R . . . .
C26 C 0.3933(6) 0.7011(8) 0.3578(5) 0.052(3) Uani 1 1 d . . . . .
C27 C 0.4100(5) 0.7893(10) 0.3717(5) 0.061(4) Uani 1 1 d . . . . .
C28 C 0.3787(5) 0.8568(9) 0.3748(6) 0.062(4) Uani 1 1 d . . . . .
H28 H 0.342649 0.846070 0.366837 0.074 Uiso 1 1 calc R . . . .
C29 C 0.3992(8) 0.9403(12) 0.3895(9) 0.111(7) Uani 1 1 d . . . . .
H29 H 0.377444 0.984474 0.391570 0.133 Uiso 1 1 calc R . . . .
C30 C 0.4553(6) 0.9558(13) 0.4014(9) 0.101(7) Uani 1 1 d . . . . .
H30 H 0.471809 1.009773 0.410026 0.122 Uiso 1 1 calc R . . . .
C31 C 0.4832(6) 0.8782(10) 0.3984(6) 0.069(4) Uani 1 1 d . . . . .
H31 H 0.519564 0.883250 0.405691 0.082 Uiso 1 1 calc R . . . .
C32 C 0.4794(6) 0.7169(11) 0.2583(6) 0.078(5) Uani 1 1 d . . . . .
C33 C 0.5392(5) 0.7877(9) 0.2391(5) 0.060(4) Uani 1 1 d . . . . .
C34 C 0.5583(5) 0.7720(8) 0.3229(5) 0.046(3) Uani 1 1 d . . . . .
C35 C 0.5947(4) 0.7843(7) 0.3812(5) 0.041(3) Uani 1 1 d . . . . .
C36 C 0.6430(5) 0.8325(8) 0.4018(5) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.654613 0.859578 0.379363 0.062 Uiso 1 1 calc R . . . .
C37 C 0.6731(6) 0.8382(10) 0.4570(6) 0.071(4) Uani 1 1 d . . . . .
H37 H 0.705281 0.869863 0.472366 0.085 Uiso 1 1 calc R . . . .
C38 C 0.6539(5) 0.7948(8) 0.4898(5) 0.053(3) Uani 1 1 d . . . . .
H38 H 0.673601 0.797456 0.526731 0.064 Uiso 1 1 calc R . . . .
C39 C 0.6073(5) 0.7504(7) 0.4665(5) 0.045(3) Uani 1 1 d . . . . .
C40 C 0.5809(4) 0.7032(7) 0.4965(5) 0.039(3) Uani 1 1 d . . . . .
C41 C 0.6027(4) 0.7041(7) 0.5509(4) 0.037(3) Uani 1 1 d . . . . .
H41 H 0.635494 0.732138 0.571805 0.045 Uiso 1 1 calc R . . . .
C42 C 0.5751(5) 0.6627(8) 0.5736(5) 0.043(3) Uani 1 1 d . . . . .
H42 H 0.588033 0.664839 0.610370 0.052 Uiso 1 1 calc R . . . .
C43 C 0.5281(5) 0.6179(8) 0.5425(5) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.509711 0.586993 0.557499 0.061 Uiso 1 1 calc R . . . .
C44 C 0.5089(5) 0.6207(7) 0.4866(4) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.476739 0.591817 0.464768 0.057 Uiso 1 1 calc R . . . .
C47 C 0.5249(4) 0.3112(8) 0.1296(5) 0.043(5) Uiso 0.5 1 d . . P B 2
N17 N 0.4827(5) 0.3053(8) 0.0779(4) 0.042(5) Uiso 0.5 1 d G . P B 2
C45 C 0.4352(5) 0.2611(9) 0.0681(4) 0.045(6) Uiso 0.5 1 d G . P B 2
N16 N 0.4300(4) 0.2228(8) 0.1100(5) 0.045(5) Uiso 0.5 1 d G . P B 2
C46 C 0.4722(5) 0.2288(8) 0.1617(4) 0.045(6) Uiso 0.5 1 d G . P B 2
N15 N 0.5196(4) 0.2729(8) 0.1715(4) 0.035(4) Uiso 0.5 1 d G . P B 2
C48 C 0.5697(8) 0.3684(12) 0.1397(8) 0.027(4) Uiso 0.5 1 d . . P B 2
C49 C 0.6143(8) 0.3697(12) 0.1862(8) 0.030(4) Uiso 0.5 1 d . . P B 2
H49 H 0.616016 0.336675 0.214456 0.036 Uiso 0.5 1 calc R . P B 2
C50 C 0.6560(10) 0.4174(14) 0.1926(10) 0.046(6) Uiso 0.5 1 d . . P B 2
H50 H 0.687586 0.417798 0.225013 0.055 Uiso 0.5 1 calc R . P B 2
C51 C 0.6524(9) 0.4705(13) 0.1477(9) 0.038(5) Uiso 0.5 1 d . . P B 2
H51 H 0.681044 0.505777 0.151166 0.046 Uiso 0.5 1 calc R . P B 2
C52 C 0.6011(10) 0.4652(14) 0.0969(10) 0.042(5) Uiso 0.5 1 d . . P B 2
C54 C 0.6277(5) 0.5659(10) 0.0437(6) 0.059(7) Uiso 0.5 1 d . . P B 2
H54 H 0.661463 0.578560 0.072181 0.071 Uiso 0.5 1 calc R . P B 2
C55 C 0.6113(6) 0.6073(9) -0.0050(7) 0.063(7) Uiso 0.5 1 d G . P B 2
H55 H 0.634009 0.647585 -0.009036 0.076 Uiso 0.5 1 calc R . P B 2
C56 C 0.5608(7) 0.5884(10) -0.0475(5) 0.058(7) Uiso 0.5 1 d G . P B 2
H56 H 0.549806 0.616067 -0.080098 0.069 Uiso 0.5 1 calc R . P B 2
C57 C 0.5268(5) 0.5282(9) -0.0415(5) 0.044(6) Uiso 0.5 1 d G . P B 2
H57 H 0.493055 0.515524 -0.069944 0.053 Uiso 0.5 1 calc R . P B 2
N19 N 0.5433(5) 0.4868(8) 0.0072(5) 0.037(4) Uiso 0.5 1 d G . P B 2
C53 C 0.5937(6) 0.5057(9) 0.0498(5) 0.044(6) Uiso 0.5 1 d G . P B 2
C61 C 0.5528(9) 0.6737(13) 0.0889(9) 0.035(5) Uiso 0.5 1 d . . P A 1
C62 C 0.5925(11) 0.6749(16) 0.1437(11) 0.055(7) Uiso 0.5 1 d . . P A 1
H62 H 0.589364 0.710909 0.168423 0.065 Uiso 0.5 1 calc R . P A 1
C63 C 0.6391(12) 0.6153(18) 0.1586(13) 0.068(8) Uiso 0.5 1 d . . P A 1
H63 H 0.663885 0.609697 0.194508 0.082 Uiso 0.5 1 calc R . P A 1
C64 C 0.6469(8) 0.5701(12) 0.1236(8) 0.031(5) Uiso 0.5 1 d . . P A 1
H64 H 0.677851 0.535968 0.134117 0.038 Uiso 0.5 1 calc R . P A 1
C65 C 0.6081(9) 0.5741(14) 0.0706(9) 0.039(5) Uiso 0.5 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.179(13) . ?
Co1 N4 2.054(10) . ?
Co1 N5 2.210(13) . ?
Co1 N8 2.144(10) . ?
Co1 N11 2.063(9) . ?
Co1 N12 2.180(10) . ?
Co2 N22 2.145(9) . ?
Co2 N25 2.068(18) . ?
Co2 N26 2.094(11) . ?
Mn1 O1 2.276(8) . ?
Mn1 O2 2.197(7) . ?
Mn1 O15 2.218(8) 1_565 ?
Mn1 O16 2.282(8) 1_565 ?
Mn1 O19 2.249(8) 2_656 ?
Mn1 O20 2.325(9) 2_656 ?
Mn1 O37 2.322(13) . ?
Mn2 O7 2.194(9) . ?
Mn2 O8 2.177(9) . ?
Mn2 O9 2.187(8) . ?
Mn2 O10 2.153(8) . ?
Mn2 O21 2.152(8) . ?
Mn2 O22 2.193(8) . ?
Mn3 O27 2.252(8) 1_565 ?
Mn3 O28 2.261(8) 1_565 ?
Mn3 O31 2.250(8) 2_655 ?
Mn3 O32 2.278(8) 2_655 ?
Mn3 O35 2.200(7) . ?
Mn3 O36 2.303(8) . ?
Mn3 O38 2.196(8) . ?
Cr1 O3 1.987(7) . ?
Cr1 O4 1.967(7) . ?
Cr1 O5 1.989(7) . ?
Cr1 O6 1.965(8) . ?
Cr1 O17 1.947(8) . ?
Cr1 O18 1.960(8) . ?
Cr2 O11 1.998(8) . ?
Cr2 O12 1.965(8) . ?
Cr2 O13 1.960(8) . ?
Cr2 O14 1.970(7) . ?
Cr2 O25 1.977(8) . ?
Cr2 O26 1.976(8) . ?
Cr3 O23 1.973(8) . ?
Cr3 O24 2.005(8) . ?
Cr3 O29 1.999(8) . ?
Cr3 O30 1.985(8) . ?
Cr3 O33 1.974(8) . ?
Cr3 O34 1.979(7) . ?
O1 C1 1.231(12) . ?
O2 C2 1.304(12) . ?
O3 C1 1.257(11) . ?
O4 C2 1.257(12) . ?
O5 C3 1.277(14) . ?
O6 C4 1.256(14) . ?
O7 C3 1.230(13) . ?
O8 C4 1.233(14) . ?
O9 C5 1.227(13) . ?
O10 C6 1.227(13) . ?
O11 C5 1.248(13) . ?
O12 C6 1.304(13) . ?
O13 C7 1.307(13) . ?
O14 C8 1.237(13) . ?
O15 C7 1.194(13) . ?
O16 C8 1.217(13) . ?
O17 C9 1.288(13) . ?
O18 C10 1.257(15) . ?
O19 C9 1.251(14) . ?
O20 C10 1.310(14) . ?
O21 C11 1.286(13) . ?
O22 C12 1.210(13) . ?
O23 C11 1.251(13) . ?
O24 C12 1.286(13) . ?
O25 C13 1.257(13) . ?
O26 C14 1.314(14) . ?
O27 C13 1.245(13) . ?
O28 C14 1.238(13) . ?
O29 C15 1.241(13) . ?
O30 C16 1.262(12) . ?
O31 C15 1.243(14) . ?
O32 C16 1.248(12) . ?
O33 C17 1.309(11) . ?
O34 C18 1.238(13) . ?
O35 C17 1.232(12) . ?
O36 C18 1.249(12) . ?
O37 H37A 1.0485 . ?
O37 H37B 1.0383 . ?
O38 H38A 0.9374 . ?
O38 H38B 0.9343 . ?
N1 C19 1.387(18) . ?
N1 C21 1.282(15) . ?
N2 C19 1.384(17) . ?
N2 C20 1.30(2) . ?
N3 C20 1.359(19) . ?
N3 C21 1.398(18) . ?
N4 C22 1.369(16) . ?
N4 C26 1.249(16) . ?
N5 C27 1.320(16) . ?
N5 C31 1.242(17) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C19 1.245(16) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C20 1.320(19) . ?
N8 C32 1.371(17) . ?
N8 C34 1.358(14) . ?
N9 C32 1.323(18) . ?
N9 C33 1.335(15) . ?
N10 C33 1.335(15) . ?
N10 C34 1.290(14) . ?
N11 C35 1.371(14) . ?
N11 C39 1.317(14) . ?
N12 C40 1.350(13) . ?
N12 C44 1.294(15) . ?
N13 H13A 0.8600 . ?
N13 H13B 0.8600 . ?
N13 C32 1.317(16) . ?
N14 H14A 0.8600 . ?
N14 H14B 0.8600 . ?
N14 C33 1.320(16) . ?
N18 C48 1.24(3) . ?
N18 C52 1.40(3) . ?
N20 H20A 0.8600 . ?
N20 H20B 0.8600 . ?
N20 C46 1.239(18) . ?
N21 H21A 0.8600 . ?
N21 H21B 0.8600 . ?
N21 C45 1.35(2) . ?
N22 C58 1.3900 . ?
N22 C60 1.3900 . ?
C58 N23 1.3900 . ?
C58 N28 1.242(15) . ?
N23 C59 1.3900 . ?
C59 N24 1.3900 . ?
C59 N27 1.34(2) . ?
N24 C60 1.3900 . ?
C60 C61 1.26(2) . ?
N25 C61 1.38(3) . ?
N25 C65 1.34(3) . ?
N26 C66 1.3900 . ?
N26 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 C65 1.51(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C70 1.3900 . ?
C70 H70 0.9300 . ?
N27 H27A 0.8600 . ?
N27 H27B 0.8600 . ?
N28 H28A 0.8600 . ?
N28 H28B 0.8600 . ?
C1 C2 1.502(13) . ?
C3 C4 1.542(16) . ?
C5 C6 1.548(15) . ?
C7 C8 1.595(15) . ?
C9 C10 1.462(16) . ?
C11 C12 1.532(16) . ?
C13 C14 1.517(16) . ?
C15 C16 1.577(15) . ?
C17 C18 1.521(15) . ?
C21 C22 1.44(2) . ?
C22 C23 1.391(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.37(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.38(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.62(2) . ?
C26 C27 1.438(19) . ?
C27 C28 1.39(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.40(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.45(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.45(2) . ?
C31 H31 0.9300 . ?
C34 C35 1.496(16) . ?
C35 C36 1.403(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(19) . ?
C37 H37 0.9300 . ?
C37 C38 1.428(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.336(15) . ?
C39 C40 1.535(15) . ?
C40 C41 1.369(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(16) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.415(15) . ?
C44 H44 0.9300 . ?
C47 N17 1.3900 . ?
C47 N15 1.3900 . ?
C47 C48 1.44(2) . ?
N17 C45 1.3900 . ?
C45 N16 1.3900 . ?
N16 C46 1.3900 . ?
C46 N15 1.3900 . ?
C48 C49 1.33(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.31(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.47(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.49(3) . ?
C52 C53 1.40(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C54 C53 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C56 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 N19 1.3900 . ?
N19 C53 1.3900 . ?
C61 C62 1.43(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.48(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.31(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 152.0(4) . . ?
N1 Co1 N12 91.0(4) . . ?
N4 Co1 N1 73.7(5) . . ?
N4 Co1 N5 78.4(4) . . ?
N4 Co1 N8 107.6(4) . . ?
N4 Co1 N11 170.5(4) . . ?
N4 Co1 N12 100.3(4) . . ?
N8 Co1 N1 95.9(4) . . ?
N8 Co1 N5 95.5(4) . . ?
N8 Co1 N12 152.1(4) . . ?
N11 Co1 N1 114.3(4) . . ?
N11 Co1 N5 93.2(4) . . ?
N11 Co1 N8 77.4(4) . . ?
N11 Co1 N12 75.1(4) . . ?
N12 Co1 N5 90.8(4) . . ?
N25 Co2 N22 75.0(6) . . ?
N25 Co2 N26 76.6(6) . . ?
N26 Co2 N22 149.9(5) . . ?
O1 Mn1 O16 79.2(3) . 1_565 ?
O1 Mn1 O20 77.1(3) . 2_656 ?
O1 Mn1 O37 137.2(4) . . ?
O2 Mn1 O1 75.9(3) . . ?
O2 Mn1 O15 162.4(3) . 1_565 ?
O2 Mn1 O16 109.7(3) . 1_565 ?
O2 Mn1 O19 105.0(3) . 2_656 ?
O2 Mn1 O20 84.2(3) . 2_656 ?
O2 Mn1 O37 81.7(3) . . ?
O15 Mn1 O1 88.6(3) 1_565 . ?
O15 Mn1 O16 75.0(3) 1_565 1_565 ?
O15 Mn1 O19 83.7(3) 1_565 2_656 ?
O15 Mn1 O20 84.0(3) 1_565 2_656 ?
O15 Mn1 O37 115.8(4) 1_565 . ?
O16 Mn1 O20 148.4(3) 1_565 2_656 ?
O16 Mn1 O37 74.7(4) 1_565 . ?
O19 Mn1 O1 148.7(3) 2_656 . ?
O19 Mn1 O16 127.2(3) 2_656 1_565 ?
O19 Mn1 O20 72.0(3) 2_656 2_656 ?
O19 Mn1 O37 72.4(4) 2_656 . ?
O37 Mn1 O20 136.5(4) . 2_656 ?
O8 Mn2 O7 75.9(3) . . ?
O8 Mn2 O9 159.7(3) . . ?
O8 Mn2 O22 112.7(3) . . ?
O9 Mn2 O7 91.6(3) . . ?
O9 Mn2 O22 83.9(3) . . ?
O10 Mn2 O7 106.5(3) . . ?
O10 Mn2 O8 92.0(3) . . ?
O10 Mn2 O9 76.0(3) . . ?
O10 Mn2 O22 150.9(3) . . ?
O21 Mn2 O7 156.1(3) . . ?
O21 Mn2 O8 86.2(3) . . ?
O21 Mn2 O9 109.7(3) . . ?
O21 Mn2 O10 89.7(3) . . ?
O21 Mn2 O22 77.4(3) . . ?
O22 Mn2 O7 94.7(3) . . ?
O27 Mn3 O28 74.4(3) 1_565 1_565 ?
O27 Mn3 O32 85.1(3) 1_565 2_655 ?
O27 Mn3 O36 77.5(3) 1_565 . ?
O28 Mn3 O32 154.3(3) 1_565 2_655 ?
O28 Mn3 O36 76.9(3) 1_565 . ?
O31 Mn3 O27 79.2(3) 2_655 1_565 ?
O31 Mn3 O28 115.4(3) 2_655 1_565 ?
O31 Mn3 O32 74.6(3) 2_655 2_655 ?
O31 Mn3 O36 149.3(3) 2_655 . ?
O32 Mn3 O36 83.7(3) 2_655 . ?
O35 Mn3 O27 146.2(3) . 1_565 ?
O35 Mn3 O28 114.0(3) . 1_565 ?
O35 Mn3 O31 120.2(3) . 2_655 ?
O35 Mn3 O32 75.4(3) . 2_655 ?
O35 Mn3 O36 73.3(3) . . ?
O38 Mn3 O27 127.9(3) . 1_565 ?
O38 Mn3 O28 75.6(3) . 1_565 ?
O38 Mn3 O31 76.6(3) . 2_655 ?
O38 Mn3 O32 130.0(3) . 2_655 ?
O38 Mn3 O35 85.2(3) . . ?
O38 Mn3 O36 133.9(3) . . ?
O3 Cr1 O5 90.9(3) . . ?
O4 Cr1 O3 82.1(3) . . ?
O4 Cr1 O5 171.3(3) . . ?
O6 Cr1 O3 91.2(3) . . ?
O6 Cr1 O4 91.4(3) . . ?
O6 Cr1 O5 83.6(3) . . ?
O17 Cr1 O3 91.3(3) . . ?
O17 Cr1 O4 93.3(4) . . ?
O17 Cr1 O5 92.0(3) . . ?
O17 Cr1 O6 175.0(3) . . ?
O17 Cr1 O18 83.6(4) . . ?
O18 Cr1 O3 174.4(4) . . ?
O18 Cr1 O4 95.8(3) . . ?
O18 Cr1 O5 91.6(3) . . ?
O18 Cr1 O6 94.1(4) . . ?
O12 Cr2 O11 84.1(3) . . ?
O12 Cr2 O14 90.4(3) . . ?
O12 Cr2 O25 91.9(3) . . ?
O12 Cr2 O26 174.3(3) . . ?
O13 Cr2 O11 91.1(3) . . ?
O13 Cr2 O12 90.5(3) . . ?
O13 Cr2 O14 83.3(3) . . ?
O13 Cr2 O25 176.8(3) . . ?
O13 Cr2 O26 94.0(3) . . ?
O14 Cr2 O11 172.0(3) . . ?
O14 Cr2 O25 94.6(3) . . ?
O14 Cr2 O26 93.6(3) . . ?
O25 Cr2 O11 91.3(3) . . ?
O26 Cr2 O11 92.4(3) . . ?
O26 Cr2 O25 83.7(3) . . ?
O23 Cr3 O24 83.2(3) . . ?
O23 Cr3 O29 90.8(3) . . ?
O23 Cr3 O30 90.8(3) . . ?
O23 Cr3 O33 176.3(3) . . ?
O23 Cr3 O34 94.2(3) . . ?
O29 Cr3 O24 173.9(3) . . ?
O30 Cr3 O24 94.7(3) . . ?
O30 Cr3 O29 83.7(3) . . ?
O33 Cr3 O24 93.8(3) . . ?
O33 Cr3 O29 92.2(3) . . ?
O33 Cr3 O30 91.6(3) . . ?
O33 Cr3 O34 83.5(3) . . ?
O34 Cr3 O24 89.5(3) . . ?
O34 Cr3 O29 92.6(3) . . ?
O34 Cr3 O30 173.8(3) . . ?
C1 O1 Mn1 111.0(6) . . ?
C2 O2 Mn1 113.6(6) . . ?
C1 O3 Cr1 114.0(6) . . ?
C2 O4 Cr1 112.1(6) . . ?
C3 O5 Cr1 111.8(7) . . ?
C4 O6 Cr1 111.9(7) . . ?
C3 O7 Mn2 113.6(8) . . ?
C4 O8 Mn2 114.8(8) . . ?
C5 O9 Mn2 115.6(7) . . ?
C6 O10 Mn2 113.8(7) . . ?
C5 O11 Cr2 111.5(7) . . ?
C6 O12 Cr2 112.6(7) . . ?
C7 O13 Cr2 114.1(7) . . ?
C8 O14 Cr2 114.5(7) . . ?
C7 O15 Mn1 115.2(8) . 1_545 ?
C8 O16 Mn1 113.1(7) . 1_545 ?
C9 O17 Cr1 111.7(8) . . ?
C10 O18 Cr1 111.4(8) . . ?
C9 O19 Mn1 116.4(8) . 2_646 ?
C10 O20 Mn1 114.2(8) . 2_646 ?
C11 O21 Mn2 113.6(8) . . ?
C12 O22 Mn2 111.1(7) . . ?
C11 O23 Cr3 111.5(7) . . ?
C12 O24 Cr3 113.1(7) . . ?
C13 O25 Cr2 112.0(8) . . ?
C14 O26 Cr2 112.2(7) . . ?
C13 O27 Mn3 114.7(7) . 1_545 ?
C14 O28 Mn3 110.8(8) . 1_545 ?
C15 O29 Cr3 112.6(7) . . ?
C16 O30 Cr3 112.3(7) . . ?
C15 O31 Mn3 115.2(7) . 2_645 ?
C16 O32 Mn3 113.4(7) . 2_645 ?
C17 O33 Cr3 112.4(7) . . ?
C18 O34 Cr3 112.1(7) . . ?
C17 O35 Mn3 115.5(6) . . ?
C18 O36 Mn3 114.9(7) . . ?
Mn1 O37 H37A 117.8 . . ?
Mn1 O37 H37B 116.4 . . ?
H37A O37 H37B 97.1 . . ?
Mn3 O38 H38A 128.8 . . ?
Mn3 O38 H38B 127.4 . . ?
H38A O38 H38B 103.7 . . ?
C19 N1 Co1 129.5(8) . . ?
C21 N1 Co1 116.9(12) . . ?
C21 N1 C19 113.4(13) . . ?
C20 N2 C19 119.4(14) . . ?
C20 N3 C21 118.9(13) . . ?
C22 N4 Co1 119.7(9) . . ?
C26 N4 Co1 113.0(10) . . ?
C26 N4 C22 125.4(12) . . ?
C27 N5 Co1 109.2(10) . . ?
C31 N5 Co1 125.7(10) . . ?
C31 N5 C27 124.8(14) . . ?
H6A N6 H6B 120.0 . . ?
C19 N6 H6A 120.0 . . ?
C19 N6 H6B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C20 N7 H7A 120.0 . . ?
C20 N7 H7B 120.0 . . ?
C32 N8 Co1 131.5(9) . . ?
C34 N8 Co1 115.9(7) . . ?
C34 N8 C32 112.5(11) . . ?
C32 N9 C33 115.5(12) . . ?
C34 N10 C33 113.1(11) . . ?
C35 N11 Co1 116.9(7) . . ?
C39 N11 Co1 122.0(8) . . ?
C39 N11 C35 120.1(9) . . ?
C40 N12 Co1 115.3(7) . . ?
C44 N12 Co1 125.6(8) . . ?
C44 N12 C40 118.5(10) . . ?
H13A N13 H13B 120.0 . . ?
C32 N13 H13A 120.0 . . ?
C32 N13 H13B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C33 N14 H14A 120.0 . . ?
C33 N14 H14B 120.0 . . ?
C48 N18 C52 124(2) . . ?
H20A N20 H20B 120.0 . . ?
C46 N20 H20A 120.0 . . ?
C46 N20 H20B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
C45 N21 H21A 120.0 . . ?
C45 N21 H21B 120.0 . . ?
C58 N22 Co2 127.1(6) . . ?
C58 N22 C60 120.0 . . ?
C60 N22 Co2 109.6(6) . . ?
N23 C58 N22 120.0 . . ?
N28 C58 N22 115.2(13) . . ?
N28 C58 N23 123.8(13) . . ?
C58 N23 C59 120.0 . . ?
N24 C59 N23 120.0 . . ?
N27 C59 N23 117.0(12) . . ?
N27 C59 N24 121.0(12) . . ?
C59 N24 C60 120.0 . . ?
N24 C60 N22 120.0 . . ?
C61 C60 N22 120.9(13) . . ?
C61 C60 N24 119.0(13) . . ?
C61 N25 Co2 117.0(14) . . ?
C65 N25 Co2 120.0(14) . . ?
C65 N25 C61 122.9(18) . . ?
C66 N26 Co2 117.4(8) . . ?
C66 N26 C70 120.0 . . ?
C70 N26 Co2 122.6(8) . . ?
N26 C66 C67 120.0 . . ?
N26 C66 C65 112.8(13) . . ?
C67 C66 C65 127.2(13) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
N26 C70 H70 120.0 . . ?
C69 C70 N26 120.0 . . ?
C69 C70 H70 120.0 . . ?
C59 N27 H27A 120.0 . . ?
C59 N27 H27B 120.0 . . ?
H27A N27 H27B 120.0 . . ?
C58 N28 H28A 120.0 . . ?
C58 N28 H28B 120.0 . . ?
H28A N28 H28B 120.0 . . ?
O1 C1 O3 124.2(9) . . ?
O1 C1 C2 122.1(9) . . ?
O3 C1 C2 113.7(9) . . ?
O2 C2 C1 117.0(9) . . ?
O4 C2 O2 125.1(9) . . ?
O4 C2 C1 117.9(9) . . ?
O5 C3 C4 114.4(10) . . ?
O7 C3 O5 127.1(11) . . ?
O7 C3 C4 118.3(11) . . ?
O6 C4 C3 116.8(11) . . ?
O8 C4 O6 126.1(11) . . ?
O8 C4 C3 117.1(11) . . ?
O9 C5 O11 127.5(11) . . ?
O9 C5 C6 114.7(10) . . ?
O11 C5 C6 117.7(11) . . ?
O10 C6 O12 126.6(11) . . ?
O10 C6 C5 119.8(10) . . ?
O12 C6 C5 113.6(10) . . ?
O13 C7 C8 111.9(10) . . ?
O15 C7 O13 128.9(11) . . ?
O15 C7 C8 119.2(10) . . ?
O14 C8 C7 115.2(9) . . ?
O16 C8 O14 127.2(10) . . ?
O16 C8 C7 117.6(10) . . ?
O17 C9 C10 115.6(11) . . ?
O19 C9 O17 123.3(11) . . ?
O19 C9 C10 121.1(11) . . ?
O18 C10 O20 125.9(11) . . ?
O18 C10 C9 117.6(11) . . ?
O20 C10 C9 116.2(12) . . ?
O21 C11 C12 115.1(10) . . ?
O23 C11 O21 125.3(11) . . ?
O23 C11 C12 119.5(10) . . ?
O22 C12 O24 126.1(10) . . ?
O22 C12 C11 121.5(10) . . ?
O24 C12 C11 112.4(9) . . ?
O25 C13 C14 117.7(11) . . ?
O27 C13 O25 126.5(12) . . ?
O27 C13 C14 115.8(10) . . ?
O26 C14 C13 113.9(9) . . ?
O28 C14 O26 123.3(11) . . ?
O28 C14 C13 122.7(11) . . ?
O29 C15 O31 127.3(10) . . ?
O29 C15 C16 115.4(10) . . ?
O31 C15 C16 117.3(9) . . ?
O30 C16 C15 115.5(9) . . ?
O32 C16 O30 125.7(10) . . ?
O32 C16 C15 118.6(9) . . ?
O33 C17 C18 113.4(9) . . ?
O35 C17 O33 125.2(10) . . ?
O35 C17 C18 121.3(8) . . ?
O34 C18 O36 126.6(11) . . ?
O34 C18 C17 118.4(9) . . ?
O36 C18 C17 114.8(10) . . ?
N2 C19 N1 123.9(12) . . ?
N6 C19 N1 119.0(13) . . ?
N6 C19 N2 117.1(14) . . ?
N2 C20 N3 119.1(15) . . ?
N2 C20 N7 126.5(15) . . ?
N7 C20 N3 114.4(16) . . ?
N1 C21 N3 125.2(15) . . ?
N1 C21 C22 115.7(14) . . ?
N3 C21 C22 118.8(12) . . ?
N4 C22 C21 112.5(12) . . ?
N4 C22 C23 120.4(14) . . ?
C23 C22 C21 127.1(13) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.7(15) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 117.5 . . ?
C23 C24 C25 125.0(15) . . ?
C25 C24 H24 117.5 . . ?
C24 C25 H25 123.9 . . ?
C24 C25 C26 112.2(14) . . ?
C26 C25 H25 123.9 . . ?
N4 C26 C25 118.2(12) . . ?
N4 C26 C27 122.7(14) . . ?
C27 C26 C25 119.1(13) . . ?
N5 C27 C26 115.8(14) . . ?
N5 C27 C28 116.9(14) . . ?
C28 C27 C26 127.1(13) . . ?
C27 C28 H28 118.7 . . ?
C27 C28 C29 122.7(15) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.8(18) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 123.5 . . ?
C29 C30 C31 113.0(17) . . ?
C31 C30 H30 123.5 . . ?
N5 C31 C30 124.5(15) . . ?
N5 C31 H31 117.7 . . ?
C30 C31 H31 117.7 . . ?
N9 C32 N8 123.9(13) . . ?
N13 C32 N8 118.4(14) . . ?
N13 C32 N9 117.5(14) . . ?
N9 C33 N10 126.3(12) . . ?
N14 C33 N9 115.7(12) . . ?
N14 C33 N10 117.6(11) . . ?
N8 C34 C35 113.6(10) . . ?
N10 C34 N8 128.4(12) . . ?
N10 C34 C35 117.9(10) . . ?
N11 C35 C34 115.4(9) . . ?
N11 C35 C36 121.0(11) . . ?
C36 C35 C34 123.6(11) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 C35 117.4(12) . . ?
C37 C36 H36 121.3 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(12) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(12) . . ?
C39 C38 H38 120.5 . . ?
N11 C39 C38 123.1(11) . . ?
N11 C39 C40 112.2(9) . . ?
C38 C39 C40 124.7(11) . . ?
N12 C40 C39 114.3(10) . . ?
N12 C40 C41 123.0(10) . . ?
C41 C40 C39 122.6(10) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 C40 118.1(10) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(11) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 121.4 . . ?
C42 C43 C44 117.2(11) . . ?
C44 C43 H43 121.4 . . ?
N12 C44 C43 122.7(11) . . ?
N12 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
N17 C47 N15 120.0 . . ?
N17 C47 C48 118.6(11) . . ?
N15 C47 C48 120.7(11) . . ?
C47 N17 C45 120.0 . . ?
N21 C45 N17 116.4(13) . . ?
N21 C45 N16 123.3(13) . . ?
N17 C45 N16 120.0 . . ?
C46 N16 C45 120.0 . . ?
N20 C46 N16 122.1(12) . . ?
N20 C46 N15 117.4(12) . . ?
N16 C46 N15 120.0 . . ?
C46 N15 C47 120.0 . . ?
N18 C48 C47 112.0(17) . . ?
N18 C48 C49 125(2) . . ?
C49 C48 C47 121.8(17) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120(2) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119(2) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 121.4 . . ?
C50 C51 C52 117(2) . . ?
C52 C51 H51 121.4 . . ?
N18 C52 C51 113(2) . . ?
N18 C52 C53 123(2) . . ?
C53 C52 C51 123(2) . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
N19 C57 C56 120.0 . . ?
N19 C57 H57 120.0 . . ?
C57 N19 C53 120.0 . . ?
C54 C53 C52 127.5(13) . . ?
N19 C53 C52 112.2(13) . . ?
N19 C53 C54 120.0 . . ?
C60 C61 N25 114.3(18) . . ?
C60 C61 C62 128(2) . . ?
N25 C61 C62 118(2) . . ?
C61 C62 H62 122.0 . . ?
C61 C62 C63 116(2) . . ?
C63 C62 H62 122.0 . . ?
C62 C63 H63 118.6 . . ?
C64 C63 C62 123(3) . . ?
C64 C63 H63 118.6 . . ?
C63 C64 H64 120.7 . . ?
C63 C64 C65 119(2) . . ?
C65 C64 H64 120.7 . . ?
N25 C65 C66 113.1(18) . . ?
N25 C65 C64 122(2) . . ?
C64 C65 C66 125.1(19) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.121 0.624 0.079 3349 1142 ' '
2 0.196 0.206 0.444 38 14 ' '
3 0.304 0.706 0.056 37 14 ' '
4 0.696 0.294 0.944 38 14 ' '
5 0.804 0.794 0.556 37 14 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mp681a_sq
_database_code_depnum_ccdc_archive 'CCDC 2063855'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_mp681a_sq           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Due to solvent disorder and the small size of the crystals, the overall quality of the data is poor and this results in high R1 factor (0.0846) with scan width of 1 degree and exposure time of 17.5 s 
;
_vrf_PLAT020_mp681a_sq           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.333 Report
RESPONSE: Due to solvent disorder and the small size of the crystals, the overall quality of the data is poor and this results in high R1 factor (0.0846) with scan width of 1 degree and exposure time of 17.5 s 
;
_vrf_PLAT026_mp681a_sq           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check
RESPONSE: Due to solvent disorder and the small size of the crystals, the overall quality of the data is poor and this results in high R1 factor (0.0846) with scan width of 1 degree and exposure time of 17.5 s 
;
# Added during the CSD deposition process: Monday 15 March 2021 03:08 PM
# end Validation Reply Form

_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Co N14, 0.25(C48 Cr8 Mn8 O96)'
_chemical_formula_sum            'C39 H25 Co Cr2 Mn2 N15 O33'
_chemical_formula_weight         1504.55
_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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   19.4566(8)
_cell_length_b                   15.5539(6)
_cell_length_c                   22.9545(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6946.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.7160
_cell_measurement_theta_min      3.5070
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3327
_diffrn_reflns_av_unetI/netI     0.1978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            149747
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.913
_diffrn_reflns_theta_min         3.264
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Supernova, Single source at offset, Sapphire3'
_diffrn_measurement_method       ?
_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                3047
_reflns_number_total             8086
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         8086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
2.b X=CH2 refined with riding coordinates:
 N6(H6a,H6b), N7(H7a,H7b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.750000 0.500000 0.43640(6) 0.0423(4) Uani 1 2 d S T P . .
N1 N 0.6679(2) 0.5052(3) 0.3736(2) 0.0325(13) Uani 1 1 d . . . . .
N2 N 0.5844(3) 0.4468(4) 0.3078(3) 0.0515(16) Uani 1 1 d . . . . .
N3 N 0.5615(3) 0.5792(4) 0.3590(3) 0.0460(15) Uani 1 1 d . . . . .
N4 N 0.7071(3) 0.6219(4) 0.4481(2) 0.0452(15) Uani 1 1 d . . . . .
N5 N 0.8178(3) 0.5633(5) 0.4979(3) 0.062(2) Uani 1 1 d . . . . .
N6 N 0.6864(3) 0.3800(4) 0.3249(2) 0.0519(17) Uani 1 1 d . . . . .
H6A H 0.727497 0.376843 0.340762 0.062 Uiso 1 1 calc R . . . .
H6B H 0.672451 0.339632 0.300806 0.062 Uiso 1 1 calc R . . . .
N7 N 0.4840(3) 0.5199(4) 0.2967(3) 0.0642(19) Uani 1 1 d . . . . .
H7A H 0.455954 0.562855 0.304446 0.077 Uiso 1 1 calc R . . . .
H7B H 0.471455 0.479449 0.272159 0.077 Uiso 1 1 calc R . . . .
C7 C 0.6468(4) 0.4435(5) 0.3369(3) 0.0481(19) Uani 1 1 d . . . . .
C8 C 0.5447(3) 0.5163(5) 0.3220(3) 0.0464(19) Uani 1 1 d . . . . .
C9 C 0.6242(3) 0.5711(5) 0.3826(3) 0.0448(19) Uani 1 1 d . . . . .
C10 C 0.6461(3) 0.6384(5) 0.4236(3) 0.0411(17) Uani 1 1 d . . . . .
C11 C 0.6120(4) 0.7129(5) 0.4369(3) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.569589 0.726534 0.418553 0.059 Uiso 1 1 calc R . . . .
C12 C 0.6403(4) 0.7671(6) 0.4768(4) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.616728 0.818551 0.486703 0.075 Uiso 1 1 calc R . . . .
C13 C 0.7003(4) 0.7496(5) 0.5025(3) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.718955 0.787743 0.530655 0.068 Uiso 1 1 calc R . . . .
C14 C 0.7351(4) 0.6744(6) 0.4873(3) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.7994(4) 0.6419(6) 0.5134(3) 0.057(2) Uani 1 1 d . . . . .
C16 C 0.8408(6) 0.6908(6) 0.5510(4) 0.091(3) Uani 1 1 d . . . . .
H16 H 0.825943 0.746321 0.562795 0.109 Uiso 1 1 calc R . . . .
C17 C 0.9019(4) 0.6601(8) 0.5707(4) 0.089(4) Uani 1 1 d . . . . .
H17 H 0.931017 0.694115 0.594602 0.107 Uiso 1 1 calc R . . . .
C18 C 0.9200(4) 0.5775(7) 0.5549(4) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.962265 0.553910 0.568176 0.106 Uiso 1 1 calc R . . . .
C19 C 0.8779(4) 0.5294(7) 0.5203(3) 0.088(3) Uani 1 1 d . . . . .
H19 H 0.890063 0.471659 0.511476 0.106 Uiso 1 1 calc R . . . .
Mn1 Mn 0.250000 0.000000 0.38191(7) 0.0591(5) Uani 1 2 d S T P . .
Mn2 Mn 0.35577(7) 0.250000 0.750000 0.0421(4) Uani 1 2 d S T P . .
Cr1 Cr 0.36669(7) -0.250000 0.250000 0.0431(5) Uani 1 2 d S T P . .
Cr2 Cr 0.250000 0.000000 0.61656(7) 0.0477(5) Uani 1 2 d S T P . .
O1 O 0.2967(2) -0.2397(3) 0.3127(2) 0.0452(12) Uani 1 1 d . . . . .
O2 O 0.3643(2) -0.1229(3) 0.2530(2) 0.0475(13) Uani 1 1 d . . . . .
O3 O 0.2490(2) -0.1400(3) 0.3698(2) 0.0526(13) Uani 1 1 d . . . . .
O4 O 0.3255(3) -0.0174(4) 0.3120(2) 0.0584(14) Uani 1 1 d . . . . .
O5 O 0.2461(2) 0.1269(3) 0.6217(2) 0.0484(13) Uani 1 1 d . . . . .
O6 O 0.3201(2) 0.0130(3) 0.6789(2) 0.0500(13) Uani 1 1 d . . . . .
O7 O 0.2856(2) 0.2335(3) 0.6772(2) 0.0418(12) Uani 1 1 d . . . . .
O8 O 0.3490(2) 0.1130(3) 0.7461(2) 0.0462(12) Uani 1 1 d . . . . .
O9 O 0.4416(2) -0.2499(3) 0.30773(18) 0.0433(12) Uani 1 1 d . . . . .
O10 O 0.5558(2) -0.2385(3) 0.30914(18) 0.0444(12) Uani 1 1 d . . . . .
O11 O 0.3201(3) 0.0112(3) 0.4557(2) 0.0617(15) Uani 1 1 d . . . . .
O12 O 0.3191(2) 0.0054(3) 0.5532(2) 0.0538(14) Uani 1 1 d . . . . .
C1 C 0.2875(3) -0.1625(5) 0.3290(3) 0.0410(17) Uani 1 1 d . . . . .
C2 C 0.3302(4) -0.0948(5) 0.2955(3) 0.0459(19) Uani 1 1 d . . . . .
C3 C 0.2795(4) 0.1567(5) 0.6640(3) 0.0430(18) Uani 1 1 d . . . . .
C4 C 0.3205(4) 0.0887(5) 0.7015(4) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.5003(3) -0.2460(4) 0.2833(3) 0.0375(16) Uani 1 1 d . . . . .
C6 C 0.2896(4) 0.0060(4) 0.5027(4) 0.054(2) Uani 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 N1 2.152(5) 2_665 ?
Co1 N1 2.152(5) . ?
Co1 N4 2.089(6) . ?
Co1 N4 2.089(6) 2_665 ?
Co1 N5 2.168(6) 2_665 ?
Co1 N5 2.168(6) . ?
N1 C7 1.342(8) . ?
N1 C9 1.348(8) . ?
N2 C7 1.388(8) . ?
N2 C8 1.368(9) . ?
N3 C8 1.337(9) . ?
N3 C9 1.340(8) . ?
N4 C10 1.337(8) . ?
N4 C14 1.333(9) . ?
N5 C15 1.324(9) . ?
N5 C19 1.383(10) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C7 1.281(8) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C8 1.317(8) . ?
C9 C10 1.471(9) . ?
C10 C11 1.370(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.336(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(10) . ?
C14 C15 1.476(11) . ?
C15 C16 1.404(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.358(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(11) . ?
C19 H19 0.9500 . ?
Mn1 O3 2.195(5) 2 ?
Mn1 O3 2.195(5) . ?
Mn1 O4 2.193(5) . ?
Mn1 O4 2.193(5) 2 ?
Mn1 O11 2.183(5) 2 ?
Mn1 O11 2.183(5) . ?
Mn2 O7 2.173(5) 4_556 ?
Mn2 O7 2.173(5) . ?
Mn2 O8 2.137(5) 4_556 ?
Mn2 O8 2.137(5) . ?
Mn2 O10 2.199(4) 8_666 ?
Mn2 O10 2.199(4) 5_656 ?
Cr1 O1 1.988(4) . ?
Cr1 O1 1.988(4) 4_545 ?
Cr1 O2 1.979(5) 4_545 ?
Cr1 O2 1.979(5) . ?
Cr1 O9 1.970(4) . ?
Cr1 O9 1.970(4) 4_545 ?
Cr2 O5 1.978(5) . ?
Cr2 O5 1.978(5) 2 ?
Cr2 O6 1.987(5) 2 ?
Cr2 O6 1.987(5) . ?
Cr2 O12 1.982(5) 2 ?
Cr2 O12 1.982(5) . ?
O1 C1 1.271(8) . ?
O2 C2 1.258(8) . ?
O3 C1 1.248(8) . ?
O4 C2 1.266(8) . ?
O5 C3 1.257(8) . ?
O6 C4 1.287(9) . ?
O7 C3 1.237(8) . ?
O8 C4 1.225(9) . ?
O9 C5 1.273(7) . ?
O10 C5 1.237(7) . ?
O11 C6 1.234(9) . ?
O12 C6 1.295(9) . ?
C1 C2 1.546(10) . ?
C3 C4 1.580(10) . ?
C5 C5 1.536(13) 4_545 ?
C6 C6 1.551(17) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 96.0(3) 2_665 . ?
N1 Co1 N5 150.5(2) . . ?
N1 Co1 N5 90.1(2) . 2_665 ?
N1 Co1 N5 90.1(2) 2_665 . ?
N1 Co1 N5 150.5(2) 2_665 2_665 ?
N4 Co1 N1 114.6(2) 2_665 . ?
N4 Co1 N1 75.8(2) . . ?
N4 Co1 N1 75.8(2) 2_665 2_665 ?
N4 Co1 N1 114.6(2) . 2_665 ?
N4 Co1 N4 165.2(3) 2_665 . ?
N4 Co1 N5 94.9(2) . 2_665 ?
N4 Co1 N5 75.4(3) . . ?
N4 Co1 N5 94.9(2) 2_665 . ?
N4 Co1 N5 75.4(3) 2_665 2_665 ?
N5 Co1 N5 98.8(4) 2_665 . ?
C7 N1 Co1 128.3(5) . . ?
C7 N1 C9 116.6(6) . . ?
C9 N1 Co1 113.3(4) . . ?
C8 N2 C7 114.1(6) . . ?
C8 N3 C9 114.3(6) . . ?
C10 N4 Co1 118.4(5) . . ?
C14 N4 Co1 118.7(5) . . ?
C14 N4 C10 121.9(7) . . ?
C15 N5 Co1 115.5(5) . . ?
C15 N5 C19 118.8(7) . . ?
C19 N5 Co1 125.7(6) . . ?
H6A N6 H6B 120.0 . . ?
C7 N6 H6A 120.0 . . ?
C7 N6 H6B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C8 N7 H7A 120.0 . . ?
C8 N7 H7B 120.0 . . ?
N1 C7 N2 122.9(6) . . ?
N6 C7 N1 120.2(6) . . ?
N6 C7 N2 116.8(7) . . ?
N3 C8 N2 126.3(6) . . ?
N7 C8 N2 115.8(7) . . ?
N7 C8 N3 117.9(7) . . ?
N1 C9 C10 117.1(6) . . ?
N3 C9 N1 125.7(7) . . ?
N3 C9 C10 117.1(7) . . ?
N4 C10 C9 112.9(6) . . ?
N4 C10 C11 120.0(7) . . ?
C11 C10 C9 127.1(7) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(8) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(8) . . ?
C14 C13 H13 120.5 . . ?
N4 C14 C13 118.9(8) . . ?
N4 C14 C15 114.3(7) . . ?
C13 C14 C15 126.7(8) . . ?
N5 C15 C14 115.8(7) . . ?
N5 C15 C16 120.7(8) . . ?
C16 C15 C14 123.4(8) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(9) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.6(8) . . ?
C18 C17 H17 121.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
N5 C19 H19 119.5 . . ?
C18 C19 N5 121.0(9) . . ?
C18 C19 H19 119.5 . . ?
O3 Mn1 O3 165.4(3) . 2 ?
O4 Mn1 O3 91.36(19) 2 . ?
O4 Mn1 O3 91.36(19) . 2 ?
O4 Mn1 O3 77.9(2) 2 2 ?
O4 Mn1 O3 77.9(2) . . ?
O4 Mn1 O4 85.9(3) . 2 ?
O11 Mn1 O3 90.81(19) . 2 ?
O11 Mn1 O3 90.81(19) 2 . ?
O11 Mn1 O3 100.56(19) . . ?
O11 Mn1 O3 100.56(19) 2 2 ?
O11 Mn1 O4 167.79(19) 2 . ?
O11 Mn1 O4 99.17(19) . . ?
O11 Mn1 O4 99.17(19) 2 2 ?
O11 Mn1 O4 167.79(19) . 2 ?
O11 Mn1 O11 78.1(3) 2 . ?
O7 Mn2 O7 102.2(2) 4_556 . ?
O7 Mn2 O10 167.37(17) 4_556 5_656 ?
O7 Mn2 O10 167.37(17) . 8_666 ?
O7 Mn2 O10 90.39(16) . 5_656 ?
O7 Mn2 O10 90.39(16) 4_556 8_666 ?
O8 Mn2 O7 96.40(18) 4_556 . ?
O8 Mn2 O7 79.12(17) . . ?
O8 Mn2 O7 79.12(17) 4_556 4_556 ?
O8 Mn2 O7 96.40(18) . 4_556 ?
O8 Mn2 O8 172.9(3) . 4_556 ?
O8 Mn2 O10 98.90(17) . 8_666 ?
O8 Mn2 O10 98.90(17) 4_556 5_656 ?
O8 Mn2 O10 86.65(17) 4_556 8_666 ?
O8 Mn2 O10 86.65(17) . 5_656 ?
O10 Mn2 O10 77.0(2) 8_666 5_656 ?
O1 Cr1 O1 93.5(3) . 4_545 ?
O2 Cr1 O1 83.02(19) . . ?
O2 Cr1 O1 95.11(19) 4_545 . ?
O2 Cr1 O1 83.02(19) 4_545 4_545 ?
O2 Cr1 O1 95.12(19) . 4_545 ?
O2 Cr1 O2 177.3(3) . 4_545 ?
O9 Cr1 O1 91.14(17) 4_545 4_545 ?
O9 Cr1 O1 173.74(19) 4_545 . ?
O9 Cr1 O1 91.15(17) . . ?
O9 Cr1 O1 173.73(19) . 4_545 ?
O9 Cr1 O2 89.64(18) 4_545 4_545 ?
O9 Cr1 O2 89.64(18) . . ?
O9 Cr1 O2 92.37(19) . 4_545 ?
O9 Cr1 O2 92.37(19) 4_545 . ?
O9 Cr1 O9 84.6(2) 4_545 . ?
O5 Cr2 O5 173.1(3) . 2 ?
O5 Cr2 O6 91.80(19) 2 . ?
O5 Cr2 O6 91.80(19) . 2 ?
O5 Cr2 O6 83.25(19) 2 2 ?
O5 Cr2 O6 83.24(19) . . ?
O5 Cr2 O12 93.4(2) . 2 ?
O5 Cr2 O12 93.4(2) 2 . ?
O5 Cr2 O12 91.60(19) 2 2 ?
O5 Cr2 O12 91.60(19) . . ?
O6 Cr2 O6 87.8(3) 2 . ?
O12 Cr2 O6 176.5(2) 2 . ?
O12 Cr2 O6 93.4(2) . . ?
O12 Cr2 O6 93.4(2) 2 2 ?
O12 Cr2 O6 176.51(19) . 2 ?
O12 Cr2 O12 85.6(3) 2 . ?
C1 O1 Cr1 112.7(4) . . ?
C2 O2 Cr1 112.7(5) . . ?
C1 O3 Mn1 111.6(5) . . ?
C2 O4 Mn1 112.6(5) . . ?
C3 O5 Cr2 113.3(5) . . ?
C4 O6 Cr2 112.8(5) . . ?
C3 O7 Mn2 111.3(4) . . ?
C4 O8 Mn2 111.7(5) . . ?
C5 O9 Cr1 111.6(4) . . ?
C5 O10 Mn2 112.3(4) . 5_656 ?
C6 O11 Mn1 111.8(5) . . ?
C6 O12 Cr2 110.9(5) . . ?
O1 C1 C2 114.9(7) . . ?
O3 C1 O1 124.8(7) . . ?
O3 C1 C2 120.3(7) . . ?
O2 C2 O4 126.9(7) . . ?
O2 C2 C1 115.7(7) . . ?
O4 C2 C1 117.4(7) . . ?
O5 C3 C4 115.7(7) . . ?
O7 C3 O5 126.5(6) . . ?
O7 C3 C4 117.6(7) . . ?
O6 C4 C3 113.0(7) . . ?
O8 C4 O6 128.5(7) . . ?
O8 C4 C3 118.6(7) . . ?
O9 C5 C5 115.7(3) . 4_545 ?
O10 C5 O9 125.2(6) . . ?
O10 C5 C5 119.0(4) . 4_545 ?
O11 C6 O12 124.7(8) . . ?
O11 C6 C6 119.1(5) . 2 ?
O12 C6 C6 116.1(4) . 2 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.093
2 1 0 2.469
0 2 0 2.619
1 0 1 1.372
0 1 1 1.581
1 1 1 1.897
2 1 1 2.624
1 2 1 2.957
0 0 2 1.774
2 0 2 2.745
1 1 2 2.441
2 1 2 3.041
0 2 2 3.164
1 0 3 2.861
0 1 3 2.967
1 1 3 3.146

_platon_squeeze_details          
;
TITL mp681a    P n n a      R = 0.20
CELL   19.4566   15.5539   22.9545     90.00     90.00     90.00
SPGR Pnna
# Solvent Accessible Volume =      2790
# Electrons Found in S.A.V. =      1170
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.629 0.250 0.250 !       8.22 eA-3
C102 0.921 0.393 0.775 !       5.69 eA-3
C103 0.411 0.875 0.407 !       5.59 eA-3
C104 0.940 0.875 0.314 !       5.50 eA-3
C105 1.011 0.124 0.469 !       4.82 eA-3
C106 0.465 0.590 0.081 !       4.81 eA-3
C107 0.039 0.285 0.576 !       3.36 eA-3
C108 0.859 0.250 0.750 !       3.27 eA-3
C109 1.005 0.691 0.412 !       3.06 eA-3
C110 0.523 0.345 0.430 !       2.96 eA-3
C111 0.005 0.012 0.414 !       2.96 eA-3
C112 0.013 0.751 0.415 !       2.96 eA-3
C113 0.006 0.018 0.384 !       2.93 eA-3
C114 0.301 0.107 0.194 !       2.82 eA-3
C115 0.213 0.577 0.304 !       2.79 eA-3
C116 0.704 0.596 0.656 !       2.64 eA-3
C117 0.500 0.903 0.945 !       2.63 eA-3
Q118 0.750 0.502 0.562 !       2.62 eA-3
C119 0.512 0.625 0.581 !       2.57 eA-3
Q120 0.224 0.581 0.384 !       2.48 eA-3
C121 0.222 0.955 0.138 !       2.46 eA-3
C122 0.046 0.720 0.411 !       2.45 eA-3
C123 0.365 0.262 0.315 !       2.34 eA-3
C124 0.048 0.729 0.110 !       2.32 eA-3
C125 0.053 0.613 0.180 !       2.31 eA-3
C126 0.992 0.298 0.890 !       2.23 eA-3
C127 0.472 0.217 0.118 !       2.14 eA-3
Q128 0.802 0.385 0.733 !       2.08 eA-3
Q129 0.378 0.624 0.835 !       2.05 eA-3
C130 0.174 0.643 0.359 !       2.01 eA-3
C131 0.896 0.782 0.420 !       1.93 eA-3
C132 0.750 0.015 0.843 !       1.88 eA-3
C133 0.856 0.187 0.845 !       1.87 eA-3
C134 0.029 0.565 0.073 !       1.85 eA-3
C135 0.965 0.720 0.121 !       1.80 eA-3
C136 0.100 0.309 0.936 !       1.80 eA-3
Q137 0.427 0.065 0.499 !       1.78 eA-3
C138 0.780 0.483 0.701 !       1.75 eA-3
Q139 0.605 0.374 0.094 !       1.70 eA-3
C140 0.470 0.032 0.389 !       1.69 eA-3
C141 0.591 0.173 0.409 !       1.69 eA-3
Q142 0.404 0.905 0.643 !       1.66 eA-3
C143 0.560 0.176 0.057 !       1.66 eA-3
C144 0.523 0.404 0.173 !       1.66 eA-3
C145 0.247 0.485 0.384 !       1.64 eA-3
C146 0.422 0.080 0.389 !       1.63 eA-3
Q147 0.539 0.609 0.023 !       1.63 eA-3
C148 0.396 0.362 0.403 !       1.63 eA-3
Q149 0.518 0.253 0.010 !       1.58 eA-3
Q150 0.942 0.066 0.540 !       1.58 eA-3
Q151 0.558 0.559 0.962 !       1.58 eA-3
C152 0.375 0.327 0.275 !       1.57 eA-3
Q153 0.615 0.077 0.437 !       1.56 eA-3
C154 0.469 0.779 0.961 !       1.55 eA-3
C155 0.032 0.592 0.112 !       1.55 eA-3
C156 0.955 0.372 0.941 !       1.55 eA-3
C157 0.839 0.360 0.721 !       1.54 eA-3
C158 0.130 0.672 0.383 !       1.54 eA-3
C159 0.377 0.713 0.797 !       1.54 eA-3
Q160 0.876 0.640 0.124 !       1.51 eA-3
Q161 0.057 0.610 0.439 !       1.50 eA-3
C162 0.073 0.641 0.099 !       1.50 eA-3
Q163 0.056 0.531 0.093 !       1.50 eA-3
C164 0.050 0.296 0.953 !       1.49 eA-3
Q165 0.908 0.438 0.802 !       1.48 eA-3
C166 0.536 0.503 0.065 !       1.47 eA-3
C167 0.612 0.793 0.846 !       1.47 eA-3
C168 0.012 0.262 0.952 !       1.46 eA-3
Q169 0.313 0.267 0.235 !       1.46 eA-3
Q170 0.690 0.309 0.093 !       1.45 eA-3
C171 0.507 0.467 0.072 !       1.45 eA-3
C172 0.686 0.952 0.821 !       1.44 eA-3
Q173 0.311 0.157 0.211 !       1.44 eA-3
Q174 0.028 0.780 0.046 !       1.43 eA-3
Q175 0.658 0.406 0.187 !       1.43 eA-3
Q176 0.422 0.551 0.960 !       1.42 eA-3
C177 0.056 0.156 0.572 !       1.41 eA-3
C178 0.890 0.658 0.019 !       1.41 eA-3
Q179 0.605 0.280 0.030 !       1.41 eA-3
Q180 0.918 0.530 0.140 !       1.41 eA-3
C181 0.419 0.671 0.883 !       1.39 eA-3
C182 0.997 0.250 0.781 !       1.39 eA-3
C183 0.019 0.958 0.494 !       1.37 eA-3
C184 0.660 0.908 0.825 !       1.36 eA-3
Q185 0.066 0.064 0.482 !       1.36 eA-3
C186 0.450 0.753 0.843 !       1.35 eA-3
C187 0.968 0.718 0.199 !       1.35 eA-3
Q188 0.547 0.219 0.493 !       1.34 eA-3
C189 0.491 0.140 0.403 !       1.34 eA-3
C190 0.416 0.392 0.137 !       1.34 eA-3
C191 0.877 0.671 0.194 !       1.33 eA-3
C192 0.428 0.317 0.133 !       1.33 eA-3
Q193 0.577 0.175 0.269 !       1.33 eA-3
Q194 0.993 0.908 0.701 !       1.32 eA-3
C195 0.374 0.141 0.150 !       1.31 eA-3
C196 0.086 0.201 0.631 !       1.31 eA-3
Q197 0.446 0.286 0.053 !       1.31 eA-3
C198 0.970 0.279 0.858 !       1.30 eA-3
Q199 0.349 0.669 0.991 !       1.30 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.091 0.015 0.409 2792 1190 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
