# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2259180'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-01-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 N6 O2'
_chemical_formula_sum            'C12 H15 N6 O2'
_chemical_formula_weight         275.30
_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'
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                   6.4642(15)
_cell_length_b                   10.078(2)
_cell_length_c                   20.367(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.559(7)
_cell_angle_gamma                90
_cell_volume                     1320.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    193
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9125
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1807
_reflns_number_total             2401
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.103
_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)+(0.0114P)²+1.1196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C10(H10)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
N4 N 0.9956(3) 0.50277(18) 0.58453(9) 0.0259(4) Uani 1 1 d . . . . .
O1 O 0.4621(3) 0.38384(17) 0.70688(9) 0.0443(5) Uani 1 1 d . . . . .
O2 O 0.7788(3) 0.09603(18) 0.57200(9) 0.0468(5) Uani 1 1 d . . . . .
N1 N 0.5102(3) 0.27731(19) 0.67847(9) 0.0294(5) Uani 1 1 d . . . . .
N5 N 0.6540(3) 0.48989(19) 0.58526(9) 0.0292(5) Uani 1 1 d . . . . .
N2 N 0.6640(3) 0.14010(19) 0.61491(9) 0.0304(5) Uani 1 1 d . . . . .
N6 N 0.7986(3) 0.69234(19) 0.54621(10) 0.0331(5) Uani 1 1 d . . . . .
N3 N 0.9622(3) 0.37961(19) 0.60855(10) 0.0304(5) Uani 1 1 d . . . . .
C9 C 0.8093(4) 0.5679(2) 0.57045(11) 0.0261(5) Uani 1 1 d . . . . .
C8 C 0.7562(4) 0.3794(2) 0.60775(11) 0.0280(5) Uani 1 1 d . . . . .
C7 C 0.6467(4) 0.2671(2) 0.63275(11) 0.0271(5) Uani 1 1 d . . . . .
C11 C 1.1746(4) 0.6849(2) 0.55281(12) 0.0346(6) Uani 1 1 d . . . . .
H11 H 1.299233 0.730598 0.545889 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4517(4) 0.1428(2) 0.70216(12) 0.0310(6) Uani 1 1 d . . . . .
C12 C 1.1819(4) 0.5598(2) 0.57661(12) 0.0324(6) Uani 1 1 d . . . . .
H12 H 1.309562 0.514477 0.587182 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9798(4) 0.7472(2) 0.53831(12) 0.0348(6) Uani 1 1 d . . . . .
H10 H 0.979253 0.835181 0.521600 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5034(4) 0.0557(2) 0.64337(12) 0.0318(6) Uani 1 1 d . . . . .
C4 C 0.5933(5) -0.0791(2) 0.66164(14) 0.0460(7) Uani 1 1 d . . . . .
H4A H 0.626523 -0.125350 0.621652 0.069 Uiso 1 1 calc R U . . .
H4B H 0.491669 -0.131041 0.683472 0.069 Uiso 1 1 calc R U . . .
H4C H 0.720184 -0.068366 0.691641 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3234(5) 0.0452(3) 0.58956(14) 0.0471(7) Uani 1 1 d . . . . .
H6A H 0.268972 0.134096 0.578576 0.071 Uiso 1 1 calc R U . . .
H6B H 0.213042 -0.009562 0.605290 0.071 Uiso 1 1 calc R U . . .
H6C H 0.372206 0.004458 0.550201 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5950(5) 0.1182(3) 0.76511(13) 0.0500(8) Uani 1 1 d . . . . .
H2A H 0.739897 0.117921 0.754708 0.075 Uiso 1 1 calc R U . . .
H2B H 0.561651 0.032165 0.783909 0.075 Uiso 1 1 calc R U . . .
H2C H 0.575443 0.188595 0.797109 0.075 Uiso 1 1 calc R U . . .
C1 C 0.2256(5) 0.1426(3) 0.71646(15) 0.0468(7) Uani 1 1 d . . . . .
H1A H 0.208956 0.199331 0.754657 0.070 Uiso 1 1 calc R U . . .
H1B H 0.183147 0.051789 0.725984 0.070 Uiso 1 1 calc R U . . .
H1C H 0.138836 0.176395 0.677971 0.070 Uiso 1 1 calc R U . . .


_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
N4 N3 1.359(3) . ?
N4 C9 1.377(3) . ?
N4 C12 1.358(3) . ?
O1 N1 1.272(2) . ?
O2 N2 1.279(2) . ?
N1 C7 1.347(3) . ?
N1 C3 1.499(3) . ?
N5 C9 1.332(3) . ?
N5 C8 1.352(3) . ?
N2 C7 1.338(3) . ?
N2 C5 1.501(3) . ?
N6 C9 1.348(3) . ?
N6 C10 1.319(3) . ?
N3 C8 1.330(3) . ?
C8 C7 1.454(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.350(3) . ?
C11 C10 1.412(4) . ?
C3 C5 1.547(3) . ?
C3 C2 1.528(4) . ?
C3 C1 1.518(4) . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C5 C4 1.510(3) . ?
C5 C6 1.523(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
N3 N4 C9 110.08(19) . . ?
C12 N4 N3 127.1(2) . . ?
C12 N4 C9 122.8(2) . . ?
O1 N1 C7 125.7(2) . . ?
O1 N1 C3 122.41(18) . . ?
C7 N1 C3 110.83(18) . . ?
C9 N5 C8 102.02(19) . . ?
O2 N2 C7 125.9(2) . . ?
O2 N2 C5 122.37(19) . . ?
C7 N2 C5 110.96(19) . . ?
C10 N6 C9 114.8(2) . . ?
C8 N3 N4 101.00(19) . . ?
N5 C9 N4 109.57(19) . . ?
N5 C9 N6 128.3(2) . . ?
N6 C9 N4 122.2(2) . . ?
N5 C8 C7 121.4(2) . . ?
N3 C8 N5 117.3(2) . . ?
N3 C8 C7 121.2(2) . . ?
N1 C7 C8 123.8(2) . . ?
N2 C7 N1 109.8(2) . . ?
N2 C7 C8 126.4(2) . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.3(2) . . ?
C10 C11 H11 120.4 . . ?
N1 C3 C5 100.61(17) . . ?
N1 C3 C2 105.4(2) . . ?
N1 C3 C1 109.9(2) . . ?
C2 C3 C5 113.5(2) . . ?
C1 C3 C5 115.6(2) . . ?
C1 C3 C2 110.8(2) . . ?
N4 C12 H12 122.0 . . ?
C11 C12 N4 116.0(2) . . ?
C11 C12 H12 122.0 . . ?
N6 C10 C11 125.0(2) . . ?
N6 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
N2 C5 C3 100.74(18) . . ?
N2 C5 C4 109.9(2) . . ?
N2 C5 C6 105.7(2) . . ?
C4 C5 C3 115.3(2) . . ?
C4 C5 C6 111.4(2) . . ?
C6 C5 C3 112.9(2) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 N3 C8 N5 0.4(3) . . . . ?
N4 N3 C8 C7 -177.0(2) . . . . ?
O1 N1 C7 N2 178.2(2) . . . . ?
O1 N1 C7 C8 -1.7(4) . . . . ?
O1 N1 C3 C5 168.4(2) . . . . ?
O1 N1 C3 C2 -73.5(3) . . . . ?
O1 N1 C3 C1 46.0(3) . . . . ?
O2 N2 C7 N1 179.2(2) . . . . ?
O2 N2 C7 C8 -0.9(4) . . . . ?
O2 N2 C5 C3 167.1(2) . . . . ?
O2 N2 C5 C4 45.0(3) . . . . ?
O2 N2 C5 C6 -75.2(3) . . . . ?
N1 C3 C5 N2 24.9(2) . . . . ?
N1 C3 C5 C4 143.1(2) . . . . ?
N1 C3 C5 C6 -87.4(2) . . . . ?
N5 C8 C7 N1 -50.6(3) . . . . ?
N5 C8 C7 N2 129.6(3) . . . . ?
N3 N4 C9 N5 0.4(3) . . . . ?
N3 N4 C9 N6 179.7(2) . . . . ?
N3 N4 C12 C11 -178.8(2) . . . . ?
N3 C8 C7 N1 126.7(3) . . . . ?
N3 C8 C7 N2 -53.1(3) . . . . ?
C9 N4 N3 C8 -0.5(2) . . . . ?
C9 N4 C12 C11 -1.1(3) . . . . ?
C9 N5 C8 N3 -0.1(3) . . . . ?
C9 N5 C8 C7 177.3(2) . . . . ?
C9 N6 C10 C11 0.4(4) . . . . ?
C8 N5 C9 N4 -0.2(2) . . . . ?
C8 N5 C9 N6 -179.4(2) . . . . ?
C7 N1 C3 C5 -22.5(3) . . . . ?
C7 N1 C3 C2 95.7(2) . . . . ?
C7 N1 C3 C1 -144.8(2) . . . . ?
C7 N2 C5 C3 -22.2(2) . . . . ?
C7 N2 C5 C4 -144.2(2) . . . . ?
C7 N2 C5 C6 95.5(2) . . . . ?
C3 N1 C7 N2 9.5(3) . . . . ?
C3 N1 C7 C8 -170.3(2) . . . . ?
C12 N4 N3 C8 177.5(2) . . . . ?
C12 N4 C9 N5 -177.6(2) . . . . ?
C12 N4 C9 N6 1.6(3) . . . . ?
C12 C11 C10 N6 0.0(4) . . . . ?
C10 N6 C9 N4 -1.2(3) . . . . ?
C10 N6 C9 N5 177.9(2) . . . . ?
C10 C11 C12 N4 0.3(3) . . . . ?
C5 N2 C7 N1 8.8(3) . . . . ?
C5 N2 C7 C8 -171.3(2) . . . . ?
C2 C3 C5 N2 -87.2(2) . . . . ?
C2 C3 C5 C4 31.0(3) . . . . ?
C2 C3 C5 C6 160.5(2) . . . . ?
C1 C3 C5 N2 143.2(2) . . . . ?
C1 C3 C5 C4 -98.6(3) . . . . ?
C1 C3 C5 C6 30.9(3) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2259183'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H19 F24 Mn2 N6 O10'
_chemical_formula_sum            'C32 H19 F24 Mn2 N6 O10'
_chemical_formula_weight         1213.41
_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'
F F 0.0171 0.0103 '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      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                   12.4524(7)
_cell_length_b                   13.4497(7)
_cell_length_c                   14.3873(6)
_cell_angle_alpha                87.143(2)
_cell_angle_beta                 74.376(2)
_cell_angle_gamma                77.281(2)
_cell_volume                     2263.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21780
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8469
_reflns_number_total             10279
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         10279
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.099
_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)+(0.0564P)²+2.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F5A) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Sof(F6A)=Sof(F4A)=Sof(F5A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C12(H12), C15(H15), C20(H20), C25(H25), C30(H30)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.36952(3) 0.27155(3) 0.37818(3) 0.03092(10) Uani 1 1 d . . . . .
Mn2 Mn 0.15315(3) 0.67262(3) 0.16612(3) 0.03225(10) Uani 1 1 d . . . . .
F1 F 0.6468(3) -0.1057(2) 0.3297(4) 0.1635(18) Uani 1 1 d . U . . .
F2 F 0.4970(5) -0.0801(2) 0.2811(3) 0.180(2) Uani 1 1 d . U . . .
F3 F 0.4884(3) -0.08570(17) 0.4273(2) 0.0989(9) Uani 1 1 d . . . . .
F4 F 0.8324(5) 0.1616(5) 0.2931(8) 0.110(3) Uani 0.562(10) 1 d . U P A 1
F5 F 0.7493(4) 0.3076(6) 0.3401(5) 0.090(2) Uani 0.562(10) 1 d . U P A 1
F6 F 0.7656(6) 0.2631(9) 0.1991(5) 0.129(4) Uani 0.562(10) 1 d . U P A 1
F7 F 0.1814(3) 0.3388(3) 0.75738(17) 0.1286(14) Uani 1 1 d . . . . .
F8 F 0.35479(19) 0.3325(2) 0.70033(16) 0.0856(8) Uani 1 1 d . . . . .
F9 F 0.2321(4) 0.4657(2) 0.6916(2) 0.1365(15) Uani 1 1 d . . . . .
F10 F -0.07921(15) 0.4061(2) 0.55111(14) 0.0751(7) Uani 1 1 d . . . . .
F11 F -0.00529(16) 0.41075(17) 0.39946(14) 0.0634(5) Uani 1 1 d . . . . .
F12 F -0.04099(19) 0.2722(2) 0.4644(2) 0.0816(7) Uani 1 1 d . . . . .
F13 F -0.0609(3) 0.9164(3) 0.44568(19) 0.1264(12) Uani 1 1 d . . . . .
F14 F 0.1131(3) 0.9052(2) 0.4027(2) 0.1134(12) Uani 1 1 d . . . . .
F15 F 0.0051(3) 1.02731(16) 0.35135(19) 0.1093(11) Uani 1 1 d . . . . .
F16 F -0.0669(2) 0.87626(18) -0.01290(16) 0.0822(7) Uani 1 1 d . . . . .
F17 F -0.1246(3) 1.00538(16) 0.0807(2) 0.1025(10) Uani 1 1 d . . . . .
F18 F -0.2083(2) 0.8798(2) 0.1087(2) 0.0990(9) Uani 1 1 d . . . . .
F19 F 0.3266(3) 0.5186(2) -0.14535(15) 0.0892(8) Uani 1 1 d . . . . .
F20 F 0.4824(3) 0.5673(2) -0.1704(2) 0.1259(14) Uani 1 1 d . . . . .
F21 F 0.4434(2) 0.45245(16) -0.06630(18) 0.0810(7) Uani 1 1 d . . . . .
F22 F 0.4419(2) 0.88969(19) 0.07846(19) 0.0826(7) Uani 1 1 d . . . . .
F23 F 0.2811(2) 0.96521(14) 0.05645(19) 0.0804(7) Uani 1 1 d . . . . .
F24 F 0.4208(2) 0.90582(16) -0.06302(17) 0.0807(7) Uani 1 1 d . . . . .
O3 O 0.18961(15) 0.28422(15) 0.41443(13) 0.0400(4) Uani 1 1 d . . . . .
O4 O 0.34084(15) 0.30056(14) 0.52814(13) 0.0376(4) Uani 1 1 d . . . . .
O5 O 0.54596(15) 0.27283(13) 0.34484(15) 0.0426(4) Uani 1 1 d . . . . .
O6 O 0.42858(18) 0.11192(14) 0.36961(15) 0.0454(5) Uani 1 1 d . . . . .
O1 O 0.35957(15) 0.26431(13) 0.22831(13) 0.0349(4) Uani 1 1 d . . . . .
O7 O 0.08201(17) 0.77201(14) 0.28974(13) 0.0417(4) Uani 1 1 d . . . . .
O8 O 0.01968(18) 0.76112(14) 0.11455(14) 0.0446(5) Uani 1 1 d . . . . .
O9 O 0.26221(18) 0.77945(15) 0.12164(14) 0.0465(5) Uani 1 1 d . . . . .
O2 O 0.07981(14) 0.53848(12) 0.18836(12) 0.0338(4) Uani 1 1 d . . . . .
O10 O 0.26965(17) 0.59069(14) 0.04337(13) 0.0411(4) Uani 1 1 d . . . . .
N6 N 0.40676(19) 0.52872(16) 0.43985(16) 0.0380(5) Uani 1 1 d . . . . .
N4 N 0.30862(16) 0.60733(14) 0.32542(14) 0.0288(4) Uani 1 1 d . . . . .
N3 N 0.25558(17) 0.57934(14) 0.26308(14) 0.0287(4) Uani 1 1 d . . . . .
N5 N 0.32718(16) 0.44149(14) 0.34179(14) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.27322(17) 0.31671(15) 0.20272(14) 0.0303(4) Uani 1 1 d . . . . .
N2 N 0.14194(17) 0.44728(14) 0.18177(14) 0.0295(4) Uani 1 1 d . . . . .
C11 C 0.3754(3) 0.7095(2) 0.4101(2) 0.0454(7) Uani 1 1 d . . . . .
H11 H 0.386077 0.773831 0.425708 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4177(3) 0.6210(2) 0.4571(2) 0.0448(6) Uani 1 1 d . . . . .
H10 H 0.456547 0.628160 0.504074 0.054 Uiso 1 1 calc R U . . .
C9 C 0.35121(19) 0.52349(17) 0.37316(17) 0.0292(5) Uani 1 1 d . . . . .
C12 C 0.3197(2) 0.70263(19) 0.3428(2) 0.0393(6) Uani 1 1 d . . . . .
H12 H 0.290074 0.760658 0.309681 0.047 Uiso 1 1 calc R U . . .
C8 C 0.27031(18) 0.47901(16) 0.27653(15) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.22845(19) 0.41597(17) 0.22133(16) 0.0277(4) Uani 1 1 d . . . . .
C5 C 0.1449(3) 0.3980(2) 0.0204(2) 0.0558(8) Uani 1 1 d . . . . .
H5A H 0.092373 0.462857 0.015554 0.084 Uiso 1 1 calc R U . . .
H5B H 0.133223 0.346171 -0.019168 0.084 Uiso 1 1 calc R U . . .
H5C H 0.223787 0.406755 -0.002618 0.084 Uiso 1 1 calc R U . . .
C6 C 0.1219(2) 0.36405(19) 0.12591(18) 0.0343(5) Uani 1 1 d . . . . .
C4 C -0.0022(3) 0.3572(3) 0.1636(3) 0.0577(8) Uani 1 1 d . . . . .
H4A H -0.019101 0.343416 0.232970 0.087 Uiso 1 1 calc R U . . .
H4B H -0.016500 0.301921 0.129879 0.087 Uiso 1 1 calc R U . . .
H4C H -0.051264 0.421813 0.152318 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3018(3) 0.2205(3) 0.0570(2) 0.0603(9) Uani 1 1 d . . . . .
H2A H 0.342127 0.271662 0.021955 0.090 Uiso 1 1 calc R U . . .
H2B H 0.264965 0.193103 0.014829 0.090 Uiso 1 1 calc R U . . .
H2C H 0.356461 0.165070 0.076839 0.090 Uiso 1 1 calc R U . . .
C3 C 0.2119(2) 0.26952(19) 0.14569(19) 0.0361(5) Uani 1 1 d . . . . .
C1 C 0.1608(3) 0.1882(2) 0.2096(3) 0.0602(9) Uani 1 1 d . . . . .
H1A H 0.221793 0.138760 0.228212 0.090 Uiso 1 1 calc R U . . .
H1B H 0.122961 0.153237 0.173880 0.090 Uiso 1 1 calc R U . . .
H1C H 0.105031 0.220623 0.267630 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2561(3) 0.3679(3) 0.6849(2) 0.0525(8) Uani 1 1 d . . . . .
C14 C 0.2475(2) 0.33396(19) 0.58742(19) 0.0377(5) Uani 1 1 d . . . . .
C15 C 0.1375(2) 0.3482(2) 0.5747(2) 0.0437(6) Uani 1 1 d . . . . .
H15 H 0.073731 0.374995 0.626776 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1189(2) 0.3246(2) 0.48908(19) 0.0381(6) Uani 1 1 d . . . . .
C17 C -0.0031(2) 0.3529(3) 0.4772(2) 0.0491(7) Uani 1 1 d . . . . .
C18 C 0.7450(3) 0.2303(3) 0.2912(3) 0.0606(9) Uani 1 1 d . . . . .
C19 C 0.6293(2) 0.1998(2) 0.3210(2) 0.0414(6) Uani 1 1 d . . . . .
C20 C 0.6289(3) 0.0984(2) 0.3188(3) 0.0624(10) Uani 1 1 d . . . . .
H20 H 0.699701 0.050761 0.299318 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5288(3) 0.0627(2) 0.3440(2) 0.0542(8) Uani 1 1 d . . . . .
C22 C 0.5388(4) -0.0541(3) 0.3429(4) 0.0817(13) Uani 1 1 d . U . . .
C23 C 0.4012(3) 0.5404(3) -0.1034(2) 0.0579(9) Uani 1 1 d . . . . .
C24 C 0.3422(2) 0.6208(2) -0.02334(18) 0.0381(6) Uani 1 1 d . . . . .
C25 C 0.3737(2) 0.7146(2) -0.0326(2) 0.0426(6) Uani 1 1 d . . . . .
H25 H 0.425973 0.729423 -0.090280 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3298(2) 0.78675(19) 0.0413(2) 0.0383(6) Uani 1 1 d . . . . .
C27 C 0.3689(3) 0.8881(2) 0.0274(3) 0.0520(7) Uani 1 1 d . . . . .
C28 C -0.1060(3) 0.9041(3) 0.0775(3) 0.0625(9) Uani 1 1 d . . . . .
C29 C -0.0288(3) 0.8512(2) 0.1394(2) 0.0439(6) Uani 1 1 d . . . . .
C30 C -0.0247(3) 0.9063(2) 0.2172(2) 0.0461(7) Uani 1 1 d . . . . .
H30 H -0.060627 0.976607 0.223409 0.055 Uiso 1 1 calc R U . . .
C31 C 0.0298(3) 0.8623(2) 0.2858(2) 0.0422(6) Uani 1 1 d . . . . .
C32 C 0.0246(4) 0.9302(3) 0.3701(3) 0.0677(11) Uani 1 1 d . . . . .
F6A F 0.8228(6) 0.1683(6) 0.2301(6) 0.081(3) Uani 0.438(10) 1 d . . P A 2
F4A F 0.7845(7) 0.2172(11) 0.3704(6) 0.123(4) Uani 0.438(10) 1 d . U P A 2
F5A F 0.7419(5) 0.3188(5) 0.2638(11) 0.110(4) Uani 0.438(10) 1 d . U 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
Mn1 O3 2.1288(18) . ?
Mn1 O4 2.1312(18) . ?
Mn1 O5 2.1227(18) . ?
Mn1 O6 2.1090(19) . ?
Mn1 O1 2.2010(18) . ?
Mn1 N5 2.2968(19) . ?
Mn2 O7 2.1451(17) . ?
Mn2 O8 2.106(2) . ?
Mn2 O9 2.149(2) . ?
Mn2 O2 2.1684(18) . ?
Mn2 O10 2.1326(17) . ?
Mn2 N3 2.286(2) . ?
F1 C22 1.338(6) . ?
F2 C22 1.243(6) . ?
F3 C22 1.306(5) . ?
F4 C18 1.269(6) . ?
F5 C18 1.303(6) . ?
F6 C18 1.349(7) . ?
F7 C13 1.305(4) . ?
F8 C13 1.290(4) . ?
F9 C13 1.287(4) . ?
F10 C17 1.332(4) . ?
F11 C17 1.333(4) . ?
F12 C17 1.315(4) . ?
F13 C32 1.339(5) . ?
F14 C32 1.282(5) . ?
F15 C32 1.303(4) . ?
F16 C28 1.303(4) . ?
F17 C28 1.331(4) . ?
F18 C28 1.338(5) . ?
F19 C23 1.324(5) . ?
F20 C23 1.298(4) . ?
F21 C23 1.332(4) . ?
F22 C27 1.318(4) . ?
F23 C27 1.321(4) . ?
F24 C27 1.323(4) . ?
O3 C16 1.250(3) . ?
O4 C14 1.247(3) . ?
O5 C19 1.246(3) . ?
O6 C21 1.242(4) . ?
O1 N1 1.281(3) . ?
O7 C31 1.251(3) . ?
O8 C29 1.252(3) . ?
O9 C26 1.247(3) . ?
O2 N2 1.291(2) . ?
O10 C24 1.247(3) . ?
N6 C10 1.321(3) . ?
N6 C9 1.338(3) . ?
N4 N3 1.358(3) . ?
N4 C9 1.371(3) . ?
N4 C12 1.361(3) . ?
N3 C8 1.333(3) . ?
N5 C9 1.333(3) . ?
N5 C8 1.338(3) . ?
N1 C7 1.339(3) . ?
N1 C3 1.504(3) . ?
N2 C7 1.330(3) . ?
N2 C6 1.511(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.410(4) . ?
C11 C12 1.352(4) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C8 C7 1.451(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.533(4) . ?
C6 C4 1.515(4) . ?
C6 C3 1.569(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.519(4) . ?
C3 C1 1.528(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 C14 1.534(4) . ?
C14 C15 1.401(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C16 C17 1.536(4) . ?
C18 C19 1.529(4) . ?
C18 F6A 1.290(7) . ?
C18 F4A 1.348(9) . ?
C18 F5A 1.231(7) . ?
C19 C20 1.367(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 C22 1.549(5) . ?
C23 C24 1.535(4) . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 C27 1.532(4) . ?
C28 C29 1.523(4) . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(4) . ?
C31 C32 1.535(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O4 84.14(7) . . ?
O3 Mn1 O1 84.58(7) . . ?
O3 Mn1 N5 84.75(7) . . ?
O4 Mn1 O1 166.74(7) . . ?
O4 Mn1 N5 93.45(7) . . ?
O5 Mn1 O3 174.95(7) . . ?
O5 Mn1 O4 93.93(8) . . ?
O5 Mn1 O1 96.72(8) . . ?
O5 Mn1 N5 90.72(7) . . ?
O6 Mn1 O3 101.18(8) . . ?
O6 Mn1 O4 101.92(8) . . ?
O6 Mn1 O5 83.78(7) . . ?
O6 Mn1 O1 87.10(7) . . ?
O6 Mn1 N5 163.97(8) . . ?
O1 Mn1 N5 78.58(7) . . ?
O7 Mn2 O9 82.69(8) . . ?
O7 Mn2 O2 110.16(7) . . ?
O7 Mn2 N3 83.51(7) . . ?
O8 Mn2 O7 84.16(7) . . ?
O8 Mn2 O9 94.03(8) . . ?
O8 Mn2 O2 94.03(7) . . ?
O8 Mn2 O10 105.40(8) . . ?
O8 Mn2 N3 163.05(8) . . ?
O9 Mn2 O2 165.47(7) . . ?
O9 Mn2 N3 95.89(8) . . ?
O2 Mn2 N3 79.40(7) . . ?
O10 Mn2 O7 162.22(8) . . ?
O10 Mn2 O9 81.73(7) . . ?
O10 Mn2 O2 84.49(7) . . ?
O10 Mn2 N3 89.63(7) . . ?
C16 O3 Mn1 126.35(18) . . ?
C14 O4 Mn1 127.11(17) . . ?
C19 O5 Mn1 128.40(18) . . ?
C21 O6 Mn1 128.06(19) . . ?
N1 O1 Mn1 120.35(13) . . ?
C31 O7 Mn2 123.33(17) . . ?
C29 O8 Mn2 125.09(18) . . ?
C26 O9 Mn2 128.43(18) . . ?
N2 O2 Mn2 122.27(14) . . ?
C24 O10 Mn2 129.22(17) . . ?
C10 N6 C9 115.2(2) . . ?
N3 N4 C9 109.92(18) . . ?
N3 N4 C12 127.9(2) . . ?
C12 N4 C9 122.2(2) . . ?
N4 N3 Mn2 131.84(14) . . ?
C8 N3 Mn2 126.14(15) . . ?
C8 N3 N4 101.87(18) . . ?
C9 N5 Mn1 132.43(16) . . ?
C9 N5 C8 103.61(19) . . ?
C8 N5 Mn1 123.94(14) . . ?
O1 N1 C7 125.73(19) . . ?
O1 N1 C3 121.40(18) . . ?
C7 N1 C3 112.9(2) . . ?
O2 N2 C7 125.29(19) . . ?
O2 N2 C6 121.75(19) . . ?
C7 N2 C6 112.97(19) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(2) . . ?
N6 C10 C11 124.0(3) . . ?
N6 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
N6 C9 N4 122.9(2) . . ?
N5 C9 N6 128.3(2) . . ?
N5 C9 N4 108.8(2) . . ?
N4 C12 H12 122.1 . . ?
C11 C12 N4 115.8(2) . . ?
C11 C12 H12 122.1 . . ?
N3 C8 N5 115.83(19) . . ?
N3 C8 C7 120.9(2) . . ?
N5 C8 C7 123.2(2) . . ?
N1 C7 C8 124.0(2) . . ?
N2 C7 N1 110.3(2) . . ?
N2 C7 C8 125.7(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C5 106.2(2) . . ?
N2 C6 C4 108.1(2) . . ?
N2 C6 C3 101.73(18) . . ?
C5 C6 C3 114.4(2) . . ?
C4 C6 C5 109.5(3) . . ?
C4 C6 C3 116.0(2) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C6 101.95(18) . . ?
N1 C3 C2 106.4(2) . . ?
N1 C3 C1 106.8(2) . . ?
C2 C3 C6 115.5(2) . . ?
C2 C3 C1 110.3(3) . . ?
C1 C3 C6 114.7(2) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F7 C13 C14 112.2(3) . . ?
F8 C13 F7 106.4(3) . . ?
F8 C13 C14 113.2(2) . . ?
F9 C13 F7 104.6(3) . . ?
F9 C13 F8 109.7(3) . . ?
F9 C13 C14 110.3(3) . . ?
O4 C14 C13 115.0(2) . . ?
O4 C14 C15 128.4(3) . . ?
C15 C14 C13 116.6(2) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 118.9 . . ?
O3 C16 C15 128.9(3) . . ?
O3 C16 C17 112.1(2) . . ?
C15 C16 C17 118.9(2) . . ?
F10 C17 F11 106.2(3) . . ?
F10 C17 C16 114.0(3) . . ?
F11 C17 C16 109.9(2) . . ?
F12 C17 F10 107.5(3) . . ?
F12 C17 F11 106.7(3) . . ?
F12 C17 C16 112.1(3) . . ?
F4 C18 F5 106.4(6) . . ?
F4 C18 F6 104.8(6) . . ?
F4 C18 C19 117.2(4) . . ?
F5 C18 F6 103.8(6) . . ?
F5 C18 C19 113.5(3) . . ?
F6 C18 C19 109.9(4) . . ?
F6A C18 C19 113.9(4) . . ?
F6A C18 F4A 102.1(6) . . ?
F4A C18 C19 105.4(5) . . ?
F5A C18 C19 114.9(4) . . ?
F5A C18 F6A 110.4(7) . . ?
F5A C18 F4A 109.0(8) . . ?
O5 C19 C18 114.3(2) . . ?
O5 C19 C20 128.1(3) . . ?
C20 C19 C18 117.6(3) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.3(3) . . ?
C21 C20 H20 118.9 . . ?
O6 C21 C20 128.9(3) . . ?
O6 C21 C22 113.3(3) . . ?
C20 C21 C22 117.8(3) . . ?
F1 C22 C21 112.1(4) . . ?
F2 C22 F1 110.2(5) . . ?
F2 C22 F3 109.0(4) . . ?
F2 C22 C21 111.7(4) . . ?
F3 C22 F1 102.4(4) . . ?
F3 C22 C21 111.0(3) . . ?
F19 C23 F21 104.7(3) . . ?
F19 C23 C24 110.8(3) . . ?
F20 C23 F19 107.8(3) . . ?
F20 C23 F21 108.8(3) . . ?
F20 C23 C24 113.9(3) . . ?
F21 C23 C24 110.5(3) . . ?
O10 C24 C23 112.8(2) . . ?
O10 C24 C25 128.5(2) . . ?
C25 C24 C23 118.7(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
O9 C26 C25 128.0(2) . . ?
O9 C26 C27 113.5(2) . . ?
C25 C26 C27 118.5(3) . . ?
F22 C27 F23 107.9(3) . . ?
F22 C27 F24 106.5(3) . . ?
F22 C27 C26 110.2(3) . . ?
F23 C27 F24 107.3(3) . . ?
F23 C27 C26 110.6(3) . . ?
F24 C27 C26 114.0(3) . . ?
F16 C28 F17 107.4(3) . . ?
F16 C28 F18 106.4(3) . . ?
F16 C28 C29 112.9(3) . . ?
F17 C28 F18 106.6(3) . . ?
F17 C28 C29 113.6(3) . . ?
F18 C28 C29 109.6(3) . . ?
O8 C29 C28 114.3(2) . . ?
O8 C29 C30 128.7(3) . . ?
C30 C29 C28 117.0(3) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(3) . . ?
C31 C30 H30 118.9 . . ?
O7 C31 C30 128.3(2) . . ?
O7 C31 C32 114.4(3) . . ?
C30 C31 C32 117.2(2) . . ?
F13 C32 C31 109.2(3) . . ?
F14 C32 F13 103.5(3) . . ?
F14 C32 F15 110.1(4) . . ?
F14 C32 C31 113.0(3) . . ?
F15 C32 F13 106.5(3) . . ?
F15 C32 C31 113.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O3 C16 C15 -17.1(4) . . . . ?
Mn1 O3 C16 C17 160.64(19) . . . . ?
Mn1 O4 C14 C13 -167.83(19) . . . . ?
Mn1 O4 C14 C15 9.2(4) . . . . ?
Mn1 O5 C19 C18 173.4(2) . . . . ?
Mn1 O5 C19 C20 -6.7(5) . . . . ?
Mn1 O6 C21 C20 3.6(6) . . . . ?
Mn1 O6 C21 C22 -177.6(3) . . . . ?
Mn1 O1 N1 C7 48.7(3) . . . . ?
Mn1 O1 N1 C3 -131.97(18) . . . . ?
Mn1 N5 C9 N6 -2.2(4) . . . . ?
Mn1 N5 C9 N4 178.03(15) . . . . ?
Mn1 N5 C8 N3 -178.52(14) . . . . ?
Mn1 N5 C8 C7 0.2(3) . . . . ?
Mn2 O7 C31 C30 22.9(5) . . . . ?
Mn2 O7 C31 C32 -158.7(2) . . . . ?
Mn2 O8 C29 C28 168.8(2) . . . . ?
Mn2 O8 C29 C30 -14.2(5) . . . . ?
Mn2 O9 C26 C25 -17.4(4) . . . . ?
Mn2 O9 C26 C27 164.43(19) . . . . ?
Mn2 O2 N2 C7 46.1(3) . . . . ?
Mn2 O2 N2 C6 -133.62(18) . . . . ?
Mn2 O10 C24 C23 -174.4(2) . . . . ?
Mn2 O10 C24 C25 5.5(5) . . . . ?
Mn2 N3 C8 N5 -175.57(14) . . . . ?
Mn2 N3 C8 C7 5.7(3) . . . . ?
F4 C18 C19 O5 160.1(7) . . . . ?
F4 C18 C19 C20 -19.8(8) . . . . ?
F5 C18 C19 O5 35.3(7) . . . . ?
F5 C18 C19 C20 -144.6(6) . . . . ?
F6 C18 C19 O5 -80.5(7) . . . . ?
F6 C18 C19 C20 99.7(7) . . . . ?
F7 C13 C14 O4 -137.7(3) . . . . ?
F7 C13 C14 C15 44.9(4) . . . . ?
F8 C13 C14 O4 -17.3(4) . . . . ?
F8 C13 C14 C15 165.3(3) . . . . ?
F9 C13 C14 O4 106.1(4) . . . . ?
F9 C13 C14 C15 -71.3(4) . . . . ?
F16 C28 C29 O8 -35.1(5) . . . . ?
F16 C28 C29 C30 147.5(3) . . . . ?
F17 C28 C29 O8 -157.7(3) . . . . ?
F17 C28 C29 C30 24.9(5) . . . . ?
F18 C28 C29 O8 83.3(4) . . . . ?
F18 C28 C29 C30 -94.2(4) . . . . ?
F19 C23 C24 O10 62.7(4) . . . . ?
F19 C23 C24 C25 -117.2(3) . . . . ?
F20 C23 C24 O10 -175.6(3) . . . . ?
F20 C23 C24 C25 4.5(5) . . . . ?
F21 C23 C24 O10 -52.8(4) . . . . ?
F21 C23 C24 C25 127.3(3) . . . . ?
O3 C16 C17 F10 -173.0(3) . . . . ?
O3 C16 C17 F11 -54.0(3) . . . . ?
O3 C16 C17 F12 64.5(3) . . . . ?
O4 C14 C15 C16 0.4(5) . . . . ?
O5 C19 C20 C21 0.4(6) . . . . ?
O6 C21 C22 F1 -170.4(4) . . . . ?
O6 C21 C22 F2 65.4(5) . . . . ?
O6 C21 C22 F3 -56.5(5) . . . . ?
O1 N1 C7 N2 177.9(2) . . . . ?
O1 N1 C7 C8 -1.8(4) . . . . ?
O1 N1 C3 C6 -175.7(2) . . . . ?
O1 N1 C3 C2 -54.3(3) . . . . ?
O1 N1 C3 C1 63.6(3) . . . . ?
O7 C31 C32 F13 -82.4(4) . . . . ?
O7 C31 C32 F14 32.2(5) . . . . ?
O7 C31 C32 F15 158.8(4) . . . . ?
O8 C29 C30 C31 -5.8(6) . . . . ?
O9 C26 C27 F22 73.6(3) . . . . ?
O9 C26 C27 F23 -45.7(4) . . . . ?
O9 C26 C27 F24 -166.7(3) . . . . ?
O2 N2 C7 N1 178.6(2) . . . . ?
O2 N2 C7 C8 -1.8(4) . . . . ?
O2 N2 C6 C5 63.6(3) . . . . ?
O2 N2 C6 C4 -53.9(3) . . . . ?
O2 N2 C6 C3 -176.4(2) . . . . ?
O10 C24 C25 C26 5.4(5) . . . . ?
N4 N3 C8 N5 0.3(2) . . . . ?
N4 N3 C8 C7 -178.47(19) . . . . ?
N3 N4 C9 N6 -179.3(2) . . . . ?
N3 N4 C9 N5 0.5(3) . . . . ?
N3 N4 C12 C11 179.0(2) . . . . ?
N3 C8 C7 N1 154.0(2) . . . . ?
N3 C8 C7 N2 -25.6(3) . . . . ?
N5 C8 C7 N1 -24.7(3) . . . . ?
N5 C8 C7 N2 155.7(2) . . . . ?
N2 C6 C3 N1 -4.1(2) . . . . ?
N2 C6 C3 C2 -119.0(2) . . . . ?
N2 C6 C3 C1 110.9(2) . . . . ?
C10 N6 C9 N4 0.2(4) . . . . ?
C10 N6 C9 N5 -179.6(3) . . . . ?
C10 C11 C12 N4 0.0(4) . . . . ?
C9 N6 C10 C11 -0.1(4) . . . . ?
C9 N4 N3 Mn2 175.04(15) . . . . ?
C9 N4 N3 C8 -0.5(2) . . . . ?
C9 N4 C12 C11 0.0(4) . . . . ?
C9 N5 C8 N3 0.0(3) . . . . ?
C9 N5 C8 C7 178.7(2) . . . . ?
C12 N4 N3 Mn2 -4.0(3) . . . . ?
C12 N4 N3 C8 -179.5(2) . . . . ?
C12 N4 C9 N6 -0.2(4) . . . . ?
C12 N4 C9 N5 179.7(2) . . . . ?
C12 C11 C10 N6 0.0(5) . . . . ?
C8 N5 C9 N6 179.5(2) . . . . ?
C8 N5 C9 N4 -0.3(2) . . . . ?
C7 N1 C3 C6 3.7(3) . . . . ?
C7 N1 C3 C2 125.1(2) . . . . ?
C7 N1 C3 C1 -117.0(3) . . . . ?
C7 N2 C6 C5 -116.2(2) . . . . ?
C7 N2 C6 C4 126.3(2) . . . . ?
C7 N2 C6 C3 3.8(3) . . . . ?
C5 C6 C3 N1 109.9(2) . . . . ?
C5 C6 C3 C2 -5.0(3) . . . . ?
C5 C6 C3 C1 -135.0(3) . . . . ?
C6 N2 C7 N1 -1.7(3) . . . . ?
C6 N2 C7 C8 178.0(2) . . . . ?
C4 C6 C3 N1 -121.1(2) . . . . ?
C4 C6 C3 C2 124.0(3) . . . . ?
C4 C6 C3 C1 -6.1(3) . . . . ?
C3 N1 C7 N2 -1.5(3) . . . . ?
C3 N1 C7 C8 178.9(2) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C14 C15 C16 O3 4.0(5) . . . . ?
C14 C15 C16 C17 -173.6(3) . . . . ?
C15 C16 C17 F10 5.0(4) . . . . ?
C15 C16 C17 F11 124.0(3) . . . . ?
C15 C16 C17 F12 -117.5(3) . . . . ?
C18 C19 C20 C21 -179.7(4) . . . . ?
C19 C20 C21 O6 1.3(7) . . . . ?
C19 C20 C21 C22 -177.5(4) . . . . ?
C20 C21 C22 F1 8.6(6) . . . . ?
C20 C21 C22 F2 -115.6(5) . . . . ?
C20 C21 C22 F3 122.4(4) . . . . ?
C23 C24 C25 C26 -174.7(3) . . . . ?
C24 C25 C26 O9 1.1(5) . . . . ?
C24 C25 C26 C27 179.2(3) . . . . ?
C25 C26 C27 F22 -104.8(3) . . . . ?
C25 C26 C27 F23 135.9(3) . . . . ?
C25 C26 C27 F24 14.9(4) . . . . ?
C28 C29 C30 C31 171.2(3) . . . . ?
C29 C30 C31 O7 0.5(5) . . . . ?
C29 C30 C31 C32 -177.9(3) . . . . ?
C30 C31 C32 F13 96.1(4) . . . . ?
C30 C31 C32 F14 -149.2(4) . . . . ?
C30 C31 C32 F15 -22.7(5) . . . . ?
F6A C18 C19 O5 -151.7(6) . . . . ?
F6A C18 C19 C20 28.4(7) . . . . ?
F4A C18 C19 O5 97.1(7) . . . . ?
F4A C18 C19 C20 -82.8(7) . . . . ?
F5A C18 C19 O5 -23.0(10) . . . . ?
F5A C18 C19 C20 157.2(9) . . . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2259185'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 Mn N12 O6, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C27 H42 Cl2 Mn N12 O15'
_chemical_formula_weight         900.56
_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'
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      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                   11.1394(9)
_cell_length_b                   12.6882(11)
_cell_length_c                   14.9298(13)
_cell_angle_alpha                92.069(2)
_cell_angle_beta                 100.953(2)
_cell_angle_gamma                108.176(2)
_cell_volume                     1958.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16264
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7391
_reflns_number_total             8897
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8897
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.058
_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)+(0.0589P)²+1.3648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4
 0.85 with sigma of 0.01
 Mn1-H4
 2.810075 with sigma of 0.02
 C25-H4
 1.897147 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O16 \\sim O15: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O16)=Sof(H16)=Sof(H01D)=Sof(H01E)=Sof(H01F)=1-FVAR(1)
 Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(O15)=Sof(H15)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C14(H14A,
 H14B,H14C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C01L(H01D,H01E,H01F), C01L(H01A,H01B,
 H01C)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O16(H16), O15(H15)
;
_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
Mn1 Mn 0.29503(3) 0.57613(2) 0.74445(2) 0.02145(10) Uani 1 1 d D . . . .
O2 O 0.59937(17) 1.03450(13) 0.83839(14) 0.0378(4) Uani 1 1 d . . . . .
O1 O 0.45143(15) 0.65428(12) 0.85693(11) 0.0271(3) Uani 1 1 d . . . . .
O4 O 0.16806(16) 0.52058(14) 0.84106(11) 0.0292(3) Uani 1 1 d D . . . .
H4 H 0.119(2) 0.558(2) 0.8519(14) 0.044 Uiso 1 1 d D U . . .
O3 O 0.40272(18) 0.63051(14) 0.64110(13) 0.0356(4) Uani 1 1 d . . . . .
H3 H 0.427573 0.697307 0.629723 0.053 Uiso 1 1 calc R U . . .
O5 O 0.13683(15) 0.47458(12) 0.64261(11) 0.0258(3) Uani 1 1 d . . . . .
O6 O 0.00257(17) 0.12654(14) 0.74645(14) 0.0381(4) Uani 1 1 d . . . . .
N10 N 0.40384(18) 0.27443(15) 0.79655(13) 0.0238(4) Uani 1 1 d . . . . .
N9 N 0.27295(18) 0.22733(15) 0.77034(13) 0.0254(4) Uani 1 1 d . . . . .
N11 N 0.33531(17) 0.41450(15) 0.75729(13) 0.0244(4) Uani 1 1 d . . . . .
N12 N 0.56446(18) 0.45241(16) 0.81036(14) 0.0294(4) Uani 1 1 d . . . . .
N8 N 0.00197(18) 0.21177(15) 0.70524(14) 0.0267(4) Uani 1 1 d . . . . .
N7 N 0.06548(17) 0.37883(15) 0.65909(13) 0.0230(4) Uani 1 1 d . . . . .
N1 N 0.52711(17) 0.75614(14) 0.86106(12) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.59644(17) 0.93724(15) 0.85616(13) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.32356(17) 0.92925(15) 0.79736(13) 0.0250(4) Uani 1 1 d . . . . .
N5 N 0.26967(17) 0.74330(14) 0.75256(12) 0.0226(4) Uani 1 1 d . . . . .
N4 N 0.19799(17) 0.88640(15) 0.75108(13) 0.0235(4) Uani 1 1 d . . . . .
N6 N 0.04767(18) 0.71210(16) 0.67912(14) 0.0289(4) Uani 1 1 d . . . . .
C1 C 0.7070(2) 0.7195(2) 0.96431(17) 0.0335(5) Uani 1 1 d . . . . .
H1A H 0.801035 0.746114 0.986761 0.050 Uiso 1 1 calc R U . . .
H1B H 0.678361 0.640006 0.942536 0.050 Uiso 1 1 calc R U . . .
H1C H 0.664868 0.730353 1.014186 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6712(2) 0.78461(17) 0.88583(15) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.7118(2) 0.7505(2) 0.80074(17) 0.0311(5) Uani 1 1 d . . . . .
H2A H 0.689203 0.793857 0.751060 0.047 Uiso 1 1 calc R U . . .
H2B H 0.666896 0.670904 0.781902 0.047 Uiso 1 1 calc R U . . .
H2C H 0.805367 0.764797 0.814333 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7154(3) 0.9465(2) 1.01076(18) 0.0386(6) Uani 1 1 d . . . . .
H5A H 0.723433 1.025563 1.018856 0.058 Uiso 1 1 calc R U . . .
H5B H 0.789686 0.933845 1.050130 0.058 Uiso 1 1 calc R U . . .
H5C H 0.635515 0.901308 1.027520 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7118(2) 0.91346(18) 0.91081(16) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.8334(2) 0.9808(2) 0.88181(19) 0.0338(5) Uani 1 1 d . . . . .
H4A H 0.821504 0.968437 0.815084 0.051 Uiso 1 1 calc R U . . .
H4B H 0.905969 0.957599 0.911618 0.051 Uiso 1 1 calc R U . . .
H4C H 0.851557 1.060200 0.899918 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4913(2) 0.84455(17) 0.83731(15) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.3607(2) 0.83945(17) 0.79603(15) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.1655(2) 0.77422(17) 0.72490(15) 0.0230(4) Uani 1 1 d . . . . .
C10 C -0.0359(2) 0.7668(2) 0.65999(18) 0.0329(5) Uani 1 1 d . . . . .
H10 H -0.121135 0.725766 0.627873 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0073(2) 0.8821(2) 0.68404(18) 0.0331(5) Uani 1 1 d . . . . .
H11 H -0.071832 0.916424 0.667824 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1131(2) 0.94334(19) 0.73044(17) 0.0296(5) Uani 1 1 d . . . . .
H12 H 0.136535 1.021121 0.747400 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6491(2) 0.4010(2) 0.84037(17) 0.0307(5) Uani 1 1 d . . . . .
H22 H 0.737887 0.444779 0.857311 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6158(2) 0.2853(2) 0.84881(17) 0.0314(5) Uani 1 1 d . . . . .
H23 H 0.680987 0.253428 0.871106 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4902(2) 0.2203(2) 0.82484(16) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.464053 0.141873 0.827571 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4409(2) 0.38714(17) 0.78893(15) 0.0241(4) Uani 1 1 d . . . . .
C20 C 0.2384(2) 0.31506(17) 0.74631(15) 0.0228(4) Uani 1 1 d . . . . .
C19 C 0.1052(2) 0.30361(17) 0.70654(15) 0.0232(4) Uani 1 1 d . . . . .
C14 C -0.1221(2) 0.4009(2) 0.7071(2) 0.0374(6) Uani 1 1 d . . . . .
H14A H -0.216430 0.381983 0.692344 0.056 Uiso 1 1 calc R U . . .
H14B H -0.081989 0.481920 0.710095 0.056 Uiso 1 1 calc R U . . .
H14C H -0.095312 0.375396 0.766446 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0797(2) 0.34423(19) 0.63308(16) 0.0274(5) Uani 1 1 d . . . . .
C13 C -0.1212(2) 0.3809(2) 0.54039(19) 0.0401(6) Uani 1 1 d . . . . .
H13A H -0.078158 0.356242 0.496261 0.060 Uiso 1 1 calc R U . . .
H13B H -0.097187 0.462395 0.545305 0.060 Uiso 1 1 calc R U . . .
H13C H -0.215092 0.347891 0.519489 0.060 Uiso 1 1 calc R U . . .
C18 C -0.1132(2) 0.2159(2) 0.63606(18) 0.0312(5) Uani 1 1 d . . . . .
C17 C -0.2361(2) 0.1590(2) 0.6690(2) 0.0467(7) Uani 1 1 d . . . . .
H17A H -0.251599 0.078414 0.665747 0.070 Uiso 1 1 calc R U . . .
H17B H -0.309249 0.173699 0.629897 0.070 Uiso 1 1 calc R U . . .
H17C H -0.226990 0.188044 0.732484 0.070 Uiso 1 1 calc R U . . .
C16 C -0.1078(3) 0.1555(2) 0.5476(2) 0.0487(7) Uani 1 1 d . . . . .
H16A H -0.178729 0.158036 0.498533 0.073 Uiso 1 1 calc R U . . .
H16B H -0.116069 0.077716 0.556864 0.073 Uiso 1 1 calc R U . . .
H16C H -0.024984 0.192046 0.530627 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2139(3) 0.4877(3) 0.92824(19) 0.0477(7) Uani 1 1 d D . . . .
H25A H 0.235401 0.419383 0.919061 0.072 Uiso 1 1 calc R U . . .
H25B H 0.146540 0.473968 0.964197 0.072 Uiso 1 1 calc R U . . .
H25C H 0.291267 0.547217 0.961153 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4457(4) 0.5650(3) 0.5832(2) 0.0536(8) Uani 1 1 d . . . . .
H26A H 0.448697 0.596356 0.524366 0.080 Uiso 1 1 calc R U . . .
H26B H 0.385801 0.488297 0.572898 0.080 Uiso 1 1 calc R U . . .
H26C H 0.532276 0.565041 0.612558 0.080 Uiso 1 1 calc R U . . .
Cl1 Cl 0.07298(6) 0.72330(5) 0.95331(4) 0.03401(14) Uani 1 1 d . . . . .
O13 O 0.0641(3) 0.7125(2) 1.04562(17) 0.0724(8) Uani 1 1 d . . . . .
O11 O 0.0271(2) 0.81017(19) 0.9204(2) 0.0744(8) Uani 1 1 d . . . . .
O14 O 0.2058(2) 0.7499(2) 0.94694(16) 0.0520(5) Uani 1 1 d . . . . .
O12 O -0.0014(2) 0.62023(18) 0.89697(17) 0.0563(6) Uani 1 1 d . . . . .
Cl2 Cl 0.69589(7) 0.81756(6) 0.45781(5) 0.04488(17) Uani 1 1 d . . . . .
O9 O 0.5650(3) 0.7703(4) 0.4143(2) 0.1091(13) Uani 1 1 d . . . . .
O7 O 0.7067(2) 0.8527(2) 0.55269(16) 0.0624(7) Uani 1 1 d . . . . .
O8 O 0.7527(5) 0.9101(2) 0.4141(2) 0.1197(16) Uani 1 1 d . . . . .
O10 O 0.7549(4) 0.7345(3) 0.4528(2) 0.0908(10) Uani 1 1 d . . . . .
O16 O 0.5081(3) 0.8460(3) 0.6325(2) 0.0486(8) Uani 0.688(4) 1 d . U P A 2
H16 H 0.561196 0.844536 0.599716 0.073 Uiso 0.688(4) 1 calc R U P A 2
C01L C 0.4461(3) 0.9250(3) 0.6031(2) 0.0547(8) Uani 1 1 d . . . . .
H01D H 0.427650 0.920637 0.535965 0.082 Uiso 0.688(4) 1 calc R U P A 2
H01E H 0.502937 1.000232 0.628461 0.082 Uiso 0.688(4) 1 calc R U P A 2
H01F H 0.365012 0.908701 0.624616 0.082 Uiso 0.688(4) 1 calc R U P A 2
H01A H 0.466813 0.979439 0.558717 0.082 Uiso 0.312(4) 1 calc R U P A 1
H01B H 0.514007 0.947671 0.659093 0.082 Uiso 0.312(4) 1 calc R U P A 1
H01C H 0.363041 0.921645 0.617908 0.082 Uiso 0.312(4) 1 calc R U P A 1
O15 O 0.4383(7) 0.8213(6) 0.5659(6) 0.0495(11) Uani 0.312(4) 1 d . U P A 1
H15 H 0.452595 0.825785 0.512641 0.074 Uiso 0.312(4) 1 calc R U 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
Mn1 O1 2.1280(16) . ?
Mn1 O4 2.1920(16) . ?
Mn1 O3 2.1353(17) . ?
Mn1 O5 2.1216(16) . ?
Mn1 N11 2.2391(18) . ?
Mn1 N5 2.2275(18) . ?
O2 N2 1.263(2) . ?
O1 N1 1.296(2) . ?
O4 H4 0.864(9) . ?
O4 C25 1.431(3) . ?
O3 H3 0.8400 . ?
O3 C26 1.422(3) . ?
O5 N7 1.289(2) . ?
O6 N8 1.265(2) . ?
N10 N9 1.363(3) . ?
N10 C24 1.362(3) . ?
N10 C21 1.375(3) . ?
N9 C20 1.326(3) . ?
N11 C21 1.335(3) . ?
N11 C20 1.361(3) . ?
N12 C22 1.326(3) . ?
N12 C21 1.336(3) . ?
N8 C19 1.354(3) . ?
N8 C18 1.503(3) . ?
N7 C19 1.342(3) . ?
N7 C15 1.505(3) . ?
N1 C3 1.499(3) . ?
N1 C7 1.341(3) . ?
N2 C6 1.506(3) . ?
N2 C7 1.351(3) . ?
N3 N4 1.364(3) . ?
N3 C8 1.329(3) . ?
N5 C8 1.363(3) . ?
N5 C9 1.335(3) . ?
N4 C9 1.376(3) . ?
N4 C12 1.357(3) . ?
N6 C9 1.337(3) . ?
N6 C10 1.321(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.521(3) . ?
C3 C2 1.519(3) . ?
C3 C6 1.564(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.525(3) . ?
C6 C4 1.510(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C8 1.449(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(3) . ?
C12 H12 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.415(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.354(3) . ?
C24 H24 0.9500 . ?
C20 C19 1.449(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.521(4) . ?
C15 C13 1.511(3) . ?
C15 C18 1.557(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 C17 1.517(3) . ?
C18 C16 1.523(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 O13 1.409(2) . ?
Cl1 O11 1.418(2) . ?
Cl1 O14 1.434(2) . ?
Cl1 O12 1.444(2) . ?
Cl2 O9 1.405(3) . ?
Cl2 O7 1.441(2) . ?
Cl2 O8 1.398(3) . ?
Cl2 O10 1.411(3) . ?
O16 H16 0.8400 . ?
O16 C01L 1.423(5) . ?
C01L H01D 0.9800 . ?
C01L H01E 0.9800 . ?
C01L H01F 0.9800 . ?
C01L H01A 0.9800 . ?
C01L H01B 0.9800 . ?
C01L H01C 0.9800 . ?
C01L O15 1.381(8) . ?
O15 H15 0.8400 . ?

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
O1 Mn1 O4 89.45(6) . . ?
O1 Mn1 O3 95.32(7) . . ?
O1 Mn1 N11 90.52(6) . . ?
O1 Mn1 N5 81.92(6) . . ?
O4 Mn1 N11 86.24(7) . . ?
O4 Mn1 N5 90.52(6) . . ?
O3 Mn1 O4 174.51(7) . . ?
O3 Mn1 N11 96.40(7) . . ?
O3 Mn1 N5 87.47(7) . . ?
O5 Mn1 O1 170.86(6) . . ?
O5 Mn1 O4 85.63(6) . . ?
O5 Mn1 O3 90.00(7) . . ?
O5 Mn1 N11 81.49(6) . . ?
O5 Mn1 N5 105.78(6) . . ?
N5 Mn1 N11 171.82(7) . . ?
N1 O1 Mn1 123.46(12) . . ?
Mn1 O4 H4 119.5(13) . . ?
C25 O4 Mn1 121.55(16) . . ?
C25 O4 H4 104.9(13) . . ?
Mn1 O3 H3 122.9 . . ?
C26 O3 Mn1 127.64(17) . . ?
C26 O3 H3 109.5 . . ?
N7 O5 Mn1 120.84(12) . . ?
N9 N10 C21 110.87(17) . . ?
C24 N10 N9 126.43(19) . . ?
C24 N10 C21 122.69(19) . . ?
C20 N9 N10 101.18(17) . . ?
C21 N11 Mn1 134.24(15) . . ?
C21 N11 C20 103.04(17) . . ?
C20 N11 Mn1 121.84(14) . . ?
C22 N12 C21 115.3(2) . . ?
O6 N8 C19 126.33(19) . . ?
O6 N8 C18 122.61(18) . . ?
C19 N8 C18 110.50(18) . . ?
O5 N7 C19 126.91(18) . . ?
O5 N7 C15 121.21(17) . . ?
C19 N7 C15 111.62(17) . . ?
O1 N1 C3 121.14(16) . . ?
O1 N1 C7 126.49(18) . . ?
C7 N1 C3 112.13(17) . . ?
O2 N2 C6 122.34(18) . . ?
O2 N2 C7 126.20(18) . . ?
C7 N2 C6 111.21(16) . . ?
C8 N3 N4 101.20(17) . . ?
C8 N5 Mn1 125.72(14) . . ?
C9 N5 Mn1 130.87(15) . . ?
C9 N5 C8 103.23(17) . . ?
N3 N4 C9 110.99(17) . . ?
C12 N4 N3 126.58(19) . . ?
C12 N4 C9 122.42(19) . . ?
C10 N6 C9 114.9(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
N1 C3 C1 109.35(18) . . ?
N1 C3 C2 106.41(17) . . ?
N1 C3 C6 100.14(16) . . ?
C1 C3 C6 115.05(19) . . ?
C2 C3 C1 110.36(19) . . ?
C2 C3 C6 114.58(18) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C3 100.42(16) . . ?
N2 C6 C5 105.47(19) . . ?
N2 C6 C4 110.05(18) . . ?
C5 C6 C3 113.61(18) . . ?
C4 C6 C3 114.85(19) . . ?
C4 C6 C5 111.4(2) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C7 N2 109.11(18) . . ?
N1 C7 C8 124.73(19) . . ?
N2 C7 C8 126.14(18) . . ?
N3 C8 N5 116.22(19) . . ?
N3 C8 C7 121.55(19) . . ?
N5 C8 C7 122.23(18) . . ?
N5 C9 N4 108.35(19) . . ?
N5 C9 N6 128.7(2) . . ?
N6 C9 N4 122.96(19) . . ?
N6 C10 H10 117.8 . . ?
N6 C10 C11 124.5(2) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
N4 C12 H12 122.1 . . ?
C11 C12 N4 115.7(2) . . ?
C11 C12 H12 122.1 . . ?
N12 C22 H22 117.9 . . ?
N12 C22 C23 124.3(2) . . ?
C23 C22 H22 117.9 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
N10 C24 H24 122.1 . . ?
C23 C24 N10 115.7(2) . . ?
C23 C24 H24 122.1 . . ?
N11 C21 N10 108.49(18) . . ?
N11 C21 N12 129.0(2) . . ?
N12 C21 N10 122.51(19) . . ?
N9 C20 N11 116.39(19) . . ?
N9 C20 C19 121.26(19) . . ?
N11 C20 C19 122.29(18) . . ?
N8 C19 C20 125.34(19) . . ?
N7 C19 N8 109.06(19) . . ?
N7 C19 C20 125.42(19) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N7 C15 C14 106.49(19) . . ?
N7 C15 C13 109.98(18) . . ?
N7 C15 C18 99.66(17) . . ?
C14 C15 C18 113.8(2) . . ?
C13 C15 C14 110.7(2) . . ?
C13 C15 C18 115.3(2) . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 C18 C15 100.37(17) . . ?
N8 C18 C17 109.7(2) . . ?
N8 C18 C16 105.2(2) . . ?
C17 C18 C15 115.2(2) . . ?
C17 C18 C16 111.9(2) . . ?
C16 C18 C15 113.3(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O13 Cl1 O11 110.5(2) . . ?
O13 Cl1 O14 108.97(16) . . ?
O13 Cl1 O12 110.47(16) . . ?
O11 Cl1 O14 108.75(15) . . ?
O11 Cl1 O12 109.32(15) . . ?
O14 Cl1 O12 108.84(14) . . ?
O9 Cl2 O7 109.88(19) . . ?
O9 Cl2 O10 107.6(2) . . ?
O8 Cl2 O9 109.0(3) . . ?
O8 Cl2 O7 109.18(18) . . ?
O8 Cl2 O10 111.9(2) . . ?
O10 Cl2 O7 109.16(18) . . ?
C01L O16 H16 109.5 . . ?
O16 C01L H01D 109.5 . . ?
O16 C01L H01E 109.5 . . ?
O16 C01L H01F 109.5 . . ?
H01D C01L H01E 109.5 . . ?
H01D C01L H01F 109.5 . . ?
H01E C01L H01F 109.5 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
O15 C01L H01A 109.5 . . ?
O15 C01L H01B 109.5 . . ?
O15 C01L H01C 109.5 . . ?
C01L O15 H15 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 N1 C3 -131.32(16) . . . . ?
Mn1 O1 N1 C7 42.5(3) . . . . ?
Mn1 O5 N7 C19 -39.6(3) . . . . ?
Mn1 O5 N7 C15 133.95(17) . . . . ?
Mn1 N11 C21 N10 168.31(15) . . . . ?
Mn1 N11 C21 N12 -12.3(4) . . . . ?
Mn1 N11 C20 N9 -169.11(15) . . . . ?
Mn1 N11 C20 C19 13.8(3) . . . . ?
Mn1 N5 C8 N3 -176.21(14) . . . . ?
Mn1 N5 C8 C7 4.8(3) . . . . ?
Mn1 N5 C9 N4 176.04(14) . . . . ?
Mn1 N5 C9 N6 -4.3(3) . . . . ?
O2 N2 C6 C3 -163.1(2) . . . . ?
O2 N2 C6 C5 78.7(3) . . . . ?
O2 N2 C6 C4 -41.6(3) . . . . ?
O2 N2 C7 N1 176.3(2) . . . . ?
O2 N2 C7 C8 -2.4(4) . . . . ?
O1 N1 C3 C1 -41.9(3) . . . . ?
O1 N1 C3 C2 77.3(2) . . . . ?
O1 N1 C3 C6 -163.10(18) . . . . ?
O1 N1 C7 N2 176.53(19) . . . . ?
O1 N1 C7 C8 -4.8(3) . . . . ?
O5 N7 C19 N8 -177.3(2) . . . . ?
O5 N7 C19 C20 -2.0(4) . . . . ?
O5 N7 C15 C14 -79.8(2) . . . . ?
O5 N7 C15 C13 40.2(3) . . . . ?
O5 N7 C15 C18 161.71(19) . . . . ?
O6 N8 C19 N7 -176.5(2) . . . . ?
O6 N8 C19 C20 8.2(4) . . . . ?
O6 N8 C18 C15 162.2(2) . . . . ?
O6 N8 C18 C17 40.5(3) . . . . ?
O6 N8 C18 C16 -80.0(3) . . . . ?
N10 N9 C20 N11 -1.8(3) . . . . ?
N10 N9 C20 C19 175.4(2) . . . . ?
N9 N10 C24 C23 -179.0(2) . . . . ?
N9 N10 C21 N11 -0.4(3) . . . . ?
N9 N10 C21 N12 -179.9(2) . . . . ?
N9 C20 C19 N8 12.8(3) . . . . ?
N9 C20 C19 N7 -161.8(2) . . . . ?
N11 C20 C19 N8 -170.2(2) . . . . ?
N11 C20 C19 N7 15.2(4) . . . . ?
N12 C22 C23 C24 0.3(4) . . . . ?
N7 C15 C18 N8 27.5(2) . . . . ?
N7 C15 C18 C17 145.2(2) . . . . ?
N7 C15 C18 C16 -84.1(2) . . . . ?
N1 C3 C6 N2 -24.60(19) . . . . ?
N1 C3 C6 C5 87.5(2) . . . . ?
N1 C3 C6 C4 -142.59(19) . . . . ?
N1 C7 C8 N3 160.9(2) . . . . ?
N1 C7 C8 N5 -20.1(3) . . . . ?
N2 C7 C8 N3 -20.7(3) . . . . ?
N2 C7 C8 N5 158.3(2) . . . . ?
N3 N4 C9 N5 -0.9(2) . . . . ?
N3 N4 C9 N6 179.5(2) . . . . ?
N3 N4 C12 C11 -179.7(2) . . . . ?
N4 N3 C8 N5 0.2(2) . . . . ?
N4 N3 C8 C7 179.29(19) . . . . ?
N6 C10 C11 C12 -0.4(4) . . . . ?
C1 C3 C6 N2 -141.68(19) . . . . ?
C1 C3 C6 C5 -29.6(3) . . . . ?
C1 C3 C6 C4 100.3(2) . . . . ?
C3 N1 C7 N2 -9.2(2) . . . . ?
C3 N1 C7 C8 169.5(2) . . . . ?
C2 C3 C6 N2 88.8(2) . . . . ?
C2 C3 C6 C5 -159.1(2) . . . . ?
C2 C3 C6 C4 -29.2(3) . . . . ?
C6 N2 C7 N1 -9.4(2) . . . . ?
C6 N2 C7 C8 172.0(2) . . . . ?
C7 N1 C3 C1 143.5(2) . . . . ?
C7 N1 C3 C2 -97.3(2) . . . . ?
C7 N1 C3 C6 22.2(2) . . . . ?
C7 N2 C6 C3 22.3(2) . . . . ?
C7 N2 C6 C5 -96.0(2) . . . . ?
C7 N2 C6 C4 143.8(2) . . . . ?
C8 N3 N4 C9 0.4(2) . . . . ?
C8 N3 N4 C12 -178.5(2) . . . . ?
C8 N5 C9 N4 0.9(2) . . . . ?
C8 N5 C9 N6 -179.4(2) . . . . ?
C9 N5 C8 N3 -0.8(3) . . . . ?
C9 N5 C8 C7 -179.8(2) . . . . ?
C9 N4 C12 C11 1.5(3) . . . . ?
C9 N6 C10 C11 0.4(4) . . . . ?
C10 N6 C9 N5 -179.1(2) . . . . ?
C10 N6 C9 N4 0.5(3) . . . . ?
C10 C11 C12 N4 -0.6(4) . . . . ?
C12 N4 C9 N5 178.1(2) . . . . ?
C12 N4 C9 N6 -1.6(3) . . . . ?
C22 N12 C21 N10 -0.6(3) . . . . ?
C22 N12 C21 N11 -180.0(2) . . . . ?
C22 C23 C24 N10 -2.1(3) . . . . ?
C24 N10 N9 C20 -177.3(2) . . . . ?
C24 N10 C21 N11 178.2(2) . . . . ?
C24 N10 C21 N12 -1.3(3) . . . . ?
C21 N10 N9 C20 1.2(2) . . . . ?
C21 N10 C24 C23 2.6(3) . . . . ?
C21 N11 C20 N9 1.6(3) . . . . ?
C21 N11 C20 C19 -175.6(2) . . . . ?
C21 N12 C22 C23 1.0(4) . . . . ?
C20 N11 C21 N10 -0.6(2) . . . . ?
C20 N11 C21 N12 178.8(2) . . . . ?
C19 N8 C18 C15 -25.9(2) . . . . ?
C19 N8 C18 C17 -147.6(2) . . . . ?
C19 N8 C18 C16 91.9(2) . . . . ?
C19 N7 C15 C14 94.7(2) . . . . ?
C19 N7 C15 C13 -145.3(2) . . . . ?
C19 N7 C15 C18 -23.8(2) . . . . ?
C14 C15 C18 N8 -85.4(2) . . . . ?
C14 C15 C18 C17 32.3(3) . . . . ?
C14 C15 C18 C16 162.9(2) . . . . ?
C15 N7 C19 N8 8.5(3) . . . . ?
C15 N7 C19 C20 -176.1(2) . . . . ?
C13 C15 C18 N8 145.2(2) . . . . ?
C13 C15 C18 C17 -97.1(3) . . . . ?
C13 C15 C18 C16 33.5(3) . . . . ?
C18 N8 C19 N7 12.0(3) . . . . ?
C18 N8 C19 C20 -163.4(2) . . . . ?

_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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2259182'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 Co F12 N6 O6, C H2 Cl2'
_chemical_formula_sum            'C23 H19 Cl2 Co F12 N6 O6'
_chemical_formula_weight         833.27
_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 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   9.5397(14)
_cell_length_b                   12.2112(18)
_cell_length_c                   15.954(3)
_cell_angle_alpha                68.656(6)
_cell_angle_beta                 72.820(5)
_cell_angle_gamma                69.263(4)
_cell_volume                     1589.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    193
_cell_measurement_theta_max      54.20
_cell_measurement_theta_min      4.39
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17287
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.197
_diffrn_reflns_theta_min         4.392
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5411
_reflns_number_total             5652
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.105
_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)+(0.0915P)²+1.9075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F01C, C015
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl01: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Cl00 \\sim Cl0A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(F01E) \\sim Ueq, Uanis(F01C) \\sim Ueq, Uanis(F012) \\sim Ueq,
Uanis(F013) \\sim Ueq, Uanis(F00X) \\sim Ueq, Uanis(F00S) \\sim Ueq,
Uanis(Cl00) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F01E) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C015) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F01F) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F012) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(Cl00)=Sof(Cl01)=Sof(H01c)=Sof(H01d)=1-FVAR(1)
 Sof(H01a)=Sof(H01b)=Sof(Cl1)=Sof(Cl0A)=FVAR(1)
 Sof(F01D)=Sof(F0)=Sof(F01F)=1-FVAR(2)
 Sof(F012)=Sof(F01C)=Sof(F01E)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C01F(H01c,H01d), C01F(H01a,H01b)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C11(H11), C00W(H00W), C00Y(H00Y)
5.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C2(H2a,H2b,H2c), C5(H5a,H5b,H5c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.27863(4) 0.78222(4) 0.28248(3) 0.02521(16) Uani 1 1 d . . . . .
O6 O 0.0829(3) 0.9140(2) 0.31179(15) 0.0336(5) Uani 1 1 d . . . . .
O3 O 0.1949(3) 0.7541(2) 0.18947(16) 0.0365(5) Uani 1 1 d . . . . .
O5 O 0.1918(3) 0.6573(2) 0.39593(15) 0.0320(5) Uani 1 1 d . . . . .
O1 O 0.3537(3) 0.9215(2) 0.17434(14) 0.0329(5) Uani 1 1 d . . . . .
O4 O 0.4740(3) 0.6469(2) 0.25451(15) 0.0343(5) Uani 1 1 d . . . . .
F008 F -0.1618(3) 1.0301(2) 0.48876(19) 0.0651(7) Uani 1 1 d . . . . .
O2 O 0.2898(3) 1.2051(2) 0.32027(15) 0.0397(6) Uani 1 1 d . . . . .
Cl00 Cl 0.2850(3) 0.0460(3) 0.86013(16) 0.1064(9) Uani 0.725(3) 1 d . U P A 2
N5 N 0.3821(3) 0.8272(2) 0.36033(16) 0.0240(5) Uani 1 1 d . . . . .
N4 N 0.4924(3) 0.8407(2) 0.45704(16) 0.0233(5) Uani 1 1 d . . . . .
F00D F -0.0596(3) 0.5879(2) 0.59480(18) 0.0657(7) Uani 1 1 d . . . . .
F00E F 0.1463(3) 0.4745(2) 0.53927(18) 0.0733(8) Uani 1 1 d . . . . .
N3 N 0.4617(3) 0.9555(2) 0.39789(16) 0.0257(5) Uani 1 1 d . . . . .
N6 N 0.4619(3) 0.6451(2) 0.48107(17) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.2957(3) 1.1602(2) 0.25895(17) 0.0298(5) Uani 1 1 d . . . . .
N1 N 0.3263(3) 1.0251(2) 0.18954(16) 0.0283(5) Uani 1 1 d . . . . .
F00J F -0.0427(3) 1.1174(2) 0.36209(18) 0.0687(8) Uani 1 1 d . . . . .
F00K F 0.0598(4) 0.6573(4) 0.1090(2) 0.0971(12) Uani 1 1 d . . . . .
C9 C 0.4446(3) 0.7638(2) 0.43408(19) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.3409(3) 1.0405(3) 0.26491(19) 0.0255(6) Uani 1 1 d . . . . .
C8 C 0.3951(3) 0.9408(3) 0.34224(18) 0.0234(6) Uani 1 1 d . . . . .
F00O F 0.1511(5) 0.5926(3) 0.60817(18) 0.0937(12) Uani 1 1 d . . . . .
C00P C 0.0013(4) 0.9054(3) 0.3907(2) 0.0348(7) Uani 1 1 d . . . . .
C12 C 0.5585(3) 0.8022(3) 0.5310(2) 0.0277(6) Uani 1 1 d . . . . .
H12 H 0.589840 0.855849 0.547730 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5275(4) 0.6070(3) 0.5522(2) 0.0320(7) Uani 1 1 d . . . . .
H10 H 0.542472 0.523482 0.587363 0.038 Uiso 1 1 calc R U . . .
F00S F -0.2289(4) 1.0579(4) 0.3641(3) 0.1109(15) Uani 1 1 d . U . . .
C00T C 0.2668(4) 0.6881(3) 0.1381(2) 0.0341(7) Uani 1 1 d . . . . .
C11 C 0.5771(4) 0.6828(3) 0.5796(2) 0.0297(6) Uani 1 1 d . . . . .
H11 H 0.623451 0.650051 0.631976 0.036 Uiso 1 1 calc R U . . .
C00V C 0.0944(4) 0.6871(3) 0.4616(2) 0.0329(7) Uani 1 1 d . . . . .
C00W C -0.0007(4) 0.8033(3) 0.4653(2) 0.0400(8) Uani 1 1 d . . . . .
H00W H -0.068879 0.811988 0.520961 0.048 Uiso 1 1 calc R U . . .
F00X F 0.2560(4) 0.6366(5) 0.0106(3) 0.1252(17) Uani 1 1 d . U . . .
C00Y C 0.4133(4) 0.6094(3) 0.1360(2) 0.0387(8) Uani 1 1 d . . . . .
H00Y H 0.451907 0.562868 0.093463 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.5054(4) 0.5963(3) 0.1941(2) 0.0322(7) Uani 1 1 d . . . . .
C6 C 0.2645(4) 1.2391(3) 0.1658(2) 0.0366(7) Uani 1 1 d . . . . .
C3 C 0.2606(4) 1.1435(3) 0.1230(2) 0.0366(7) Uani 1 1 d . . . . .
F012 F 0.7241(12) 0.4929(10) 0.1051(5) 0.100(4) Uani 0.571(11) 1 d . U P B 1
F013 F 0.1270(7) 0.8101(4) 0.0238(3) 0.143(2) Uani 1 1 d . U . . .
C014 C 0.0823(4) 0.5840(4) 0.5512(2) 0.0426(8) Uani 1 1 d . . . . .
C015 C 0.6666(5) 0.5085(3) 0.1835(2) 0.0462(8) Uani 1 1 d . U . . .
C4 C 0.1169(6) 1.3383(4) 0.1773(3) 0.0577(11) Uani 1 1 d . . . . .
H4A H 0.035202 1.300918 0.216039 0.087 Uiso 1 1 calc R U . . .
H4B H 0.090386 1.386605 0.117082 0.087 Uiso 1 1 calc R U . . .
H4C H 0.129509 1.391747 0.206226 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3609(6) 1.1470(4) 0.0288(2) 0.0588(12) Uani 1 1 d . . . . .
H2A H 0.465753 1.138375 0.031308 0.088 Uiso 1 1 calc R U . . .
H2B H 0.321950 1.225139 -0.015457 0.088 Uiso 1 1 calc R U . . .
H2C H 0.359544 1.079644 0.009685 0.088 Uiso 1 1 calc R U . . .
C018 C 0.1773(5) 0.6989(4) 0.0693(3) 0.0509(10) Uani 1 1 d . . . . .
C019 C -0.1098(4) 1.0282(4) 0.4013(3) 0.0497(9) Uani 1 1 d . . . . .
C5 C 0.3979(6) 1.2942(4) 0.1205(3) 0.0573(11) Uani 1 1 d . . . . .
H5A H 0.396336 1.348439 0.153646 0.086 Uiso 1 1 calc R U . . .
H5B H 0.389704 1.341270 0.056761 0.086 Uiso 1 1 calc R U . . .
H5C H 0.493887 1.228605 0.121878 0.086 Uiso 1 1 calc R U . . .
C1 C 0.1005(5) 1.1438(4) 0.1230(3) 0.0576(11) Uani 1 1 d . . . . .
H1A H 0.107274 1.075043 0.102665 0.086 Uiso 1 1 calc R U . . .
H1B H 0.052226 1.220794 0.081132 0.086 Uiso 1 1 calc R U . . .
H1C H 0.039321 1.135636 0.185069 0.086 Uiso 1 1 calc R U . . .
F01C F 0.7705(6) 0.5578(7) 0.1935(8) 0.089(3) Uani 0.571(11) 1 d . U P B 1
Cl01 Cl 0.1908(2) 0.23431(16) 0.69767(12) 0.0685(5) Uani 0.725(3) 1 d . U P A 2
F01E F 0.6817(7) 0.4096(6) 0.2481(5) 0.087(3) Uani 0.571(11) 1 d . U P B 1
C01F C 0.1766(7) 0.1045(6) 0.7759(5) 0.0832(16) Uani 1 1 d . . . . .
H01C H 0.203087 0.041966 0.743805 0.100 Uiso 0.725(3) 1 calc R U P A 2
H01D H 0.068059 0.115202 0.806589 0.100 Uiso 0.725(3) 1 calc R U P A 2
H01A H 0.067457 0.125129 0.805410 0.100 Uiso 0.275(3) 1 calc R U P A 1
H01B H 0.183497 0.087202 0.718560 0.100 Uiso 0.275(3) 1 calc R U P A 1
Cl1 Cl 0.2518(6) 0.2422(5) 0.7460(4) 0.0734(11) Uani 0.275(3) 1 d . U P A 1
Cl0A Cl 0.2598(8) -0.0056(9) 0.8370(5) 0.1068(14) Uani 0.275(3) 1 d . U P A 1
F01D F 0.7472(12) 0.5424(12) 0.1072(9) 0.112(7) Uani 0.429(11) 1 d . . P B 2
F0 F 0.6544(10) 0.3968(7) 0.1823(10) 0.102(4) Uani 0.429(11) 1 d . . P B 2
F01F F 0.7292(11) 0.4783(12) 0.2474(6) 0.086(4) Uani 0.429(11) 1 d . U P B 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
Co1 O6 2.049(2) . ?
Co1 O3 2.055(2) . ?
Co1 O5 2.071(2) . ?
Co1 O1 2.093(2) . ?
Co1 O4 2.066(2) . ?
Co1 N5 2.103(2) . ?
O6 C00P 1.259(4) . ?
O3 C00T 1.245(4) . ?
O5 C00V 1.248(4) . ?
O1 N1 1.295(3) . ?
O4 C00Z 1.238(4) . ?
F008 C019 1.342(5) . ?
O2 N2 1.264(3) . ?
Cl00 C01F 1.728(6) . ?
N5 C9 1.328(4) . ?
N5 C8 1.355(4) . ?
N4 N3 1.361(3) . ?
N4 C9 1.370(4) . ?
N4 C12 1.355(4) . ?
F00D C014 1.319(4) . ?
F00E C014 1.317(5) . ?
N3 C8 1.324(4) . ?
N6 C9 1.343(4) . ?
N6 C10 1.313(4) . ?
N2 C7 1.345(4) . ?
N2 C6 1.497(4) . ?
N1 C7 1.336(4) . ?
N1 C3 1.498(4) . ?
F00J C019 1.322(5) . ?
F00K C018 1.290(5) . ?
C7 C8 1.452(4) . ?
F00O C014 1.319(5) . ?
C00P C00W 1.376(5) . ?
C00P C019 1.533(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.355(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(4) . ?
F00S C019 1.313(5) . ?
C00T C00Y 1.387(5) . ?
C00T C018 1.522(5) . ?
C11 H11 0.9500 . ?
C00V C00W 1.399(5) . ?
C00V C014 1.529(5) . ?
C00W H00W 0.9500 . ?
F00X C018 1.312(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.389(5) . ?
C00Z C015 1.534(5) . ?
C6 C3 1.568(5) . ?
C6 C4 1.511(5) . ?
C6 C5 1.518(5) . ?
C3 C2 1.519(5) . ?
C3 C1 1.526(6) . ?
F012 C015 1.264(7) . ?
F013 C018 1.277(6) . ?
C015 F01C 1.398(7) . ?
C015 F01E 1.265(6) . ?
C015 F01D 1.245(11) . ?
C015 F0 1.417(8) . ?
C015 F01F 1.208(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl01 C01F 1.643(7) . ?
C01F H01C 0.9900 . ?
C01F H01D 0.9900 . ?
C01F H01A 0.9900 . ?
C01F H01B 0.9900 . ?
C01F Cl1 1.907(8) . ?
C01F Cl0A 1.461(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O3 92.76(9) . . ?
O6 Co1 O5 87.79(9) . . ?
O6 Co1 O1 87.26(9) . . ?
O6 Co1 O4 178.92(9) . . ?
O6 Co1 N5 88.78(9) . . ?
O3 Co1 O5 95.84(9) . . ?
O3 Co1 O1 87.01(9) . . ?
O3 Co1 O4 87.03(9) . . ?
O3 Co1 N5 171.36(9) . . ?
O5 Co1 O1 174.39(8) . . ?
O5 Co1 N5 92.71(9) . . ?
O1 Co1 N5 84.57(9) . . ?
O4 Co1 O5 91.18(9) . . ?
O4 Co1 O1 93.79(9) . . ?
O4 Co1 N5 91.58(9) . . ?
C00P O6 Co1 123.3(2) . . ?
C00T O3 Co1 126.5(2) . . ?
C00V O5 Co1 123.1(2) . . ?
N1 O1 Co1 117.44(17) . . ?
C00Z O4 Co1 126.9(2) . . ?
C9 N5 Co1 133.38(19) . . ?
C9 N5 C8 103.2(2) . . ?
C8 N5 Co1 123.36(18) . . ?
N3 N4 C9 111.1(2) . . ?
C12 N4 N3 127.0(2) . . ?
C12 N4 C9 121.9(2) . . ?
C8 N3 N4 100.8(2) . . ?
C10 N6 C9 115.2(3) . . ?
O2 N2 C7 126.0(2) . . ?
O2 N2 C6 121.9(2) . . ?
C7 N2 C6 111.9(2) . . ?
O1 N1 C7 126.3(2) . . ?
O1 N1 C3 120.9(2) . . ?
C7 N1 C3 112.6(2) . . ?
N5 C9 N4 108.3(2) . . ?
N5 C9 N6 128.4(3) . . ?
N6 C9 N4 123.2(3) . . ?
N2 C7 C8 125.7(3) . . ?
N1 C7 N2 110.2(2) . . ?
N1 C7 C8 124.1(3) . . ?
N5 C8 C7 121.5(2) . . ?
N3 C8 N5 116.5(2) . . ?
N3 C8 C7 122.0(2) . . ?
O6 C00P C00W 129.0(3) . . ?
O6 C00P C019 113.0(3) . . ?
C00W C00P C019 118.0(3) . . ?
N4 C12 H12 122.0 . . ?
C11 C12 N4 116.0(3) . . ?
C11 C12 H12 122.0 . . ?
N6 C10 H10 118.0 . . ?
N6 C10 C11 123.9(3) . . ?
C11 C10 H10 118.0 . . ?
O3 C00T C00Y 128.7(3) . . ?
O3 C00T C018 113.3(3) . . ?
C00Y C00T C018 118.0(3) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O5 C00V C00W 128.6(3) . . ?
O5 C00V C014 115.7(3) . . ?
C00W C00V C014 115.7(3) . . ?
C00P C00W C00V 122.1(3) . . ?
C00P C00W H00W 118.9 . . ?
C00V C00W H00W 118.9 . . ?
C00T C00Y H00Y 118.9 . . ?
C00T C00Y C00Z 122.1(3) . . ?
C00Z C00Y H00Y 118.9 . . ?
O4 C00Z C00Y 128.1(3) . . ?
O4 C00Z C015 114.8(3) . . ?
C00Y C00Z C015 117.1(3) . . ?
N2 C6 C3 101.8(2) . . ?
N2 C6 C4 108.5(3) . . ?
N2 C6 C5 105.2(3) . . ?
C4 C6 C3 115.5(3) . . ?
C4 C6 C5 110.5(3) . . ?
C5 C6 C3 114.4(3) . . ?
N1 C3 C6 101.5(2) . . ?
N1 C3 C2 108.2(3) . . ?
N1 C3 C1 106.7(3) . . ?
C2 C3 C6 114.7(3) . . ?
C2 C3 C1 110.3(3) . . ?
C1 C3 C6 114.5(3) . . ?
F00D C014 C00V 113.5(3) . . ?
F00E C014 F00D 107.1(3) . . ?
F00E C014 F00O 107.5(4) . . ?
F00E C014 C00V 112.8(3) . . ?
F00O C014 F00D 105.9(3) . . ?
F00O C014 C00V 109.6(3) . . ?
F012 C015 C00Z 116.0(5) . . ?
F012 C015 F01C 101.3(7) . . ?
F012 C015 F01E 113.3(7) . . ?
F01C C015 C00Z 109.9(4) . . ?
F01E C015 C00Z 113.2(4) . . ?
F01E C015 F01C 101.4(6) . . ?
F01D C015 C00Z 112.6(6) . . ?
F01D C015 F0 102.4(9) . . ?
F0 C015 C00Z 108.1(5) . . ?
F01F C015 C00Z 114.7(4) . . ?
F01F C015 F01D 114.1(10) . . ?
F01F C015 F0 103.5(8) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F00K C018 C00T 112.0(3) . . ?
F00K C018 F00X 104.8(4) . . ?
F00X C018 C00T 113.7(4) . . ?
F013 C018 F00K 106.5(5) . . ?
F013 C018 C00T 111.5(3) . . ?
F013 C018 F00X 107.8(4) . . ?
F008 C019 C00P 113.7(3) . . ?
F00J C019 F008 104.6(3) . . ?
F00J C019 C00P 111.2(3) . . ?
F00S C019 F008 107.5(4) . . ?
F00S C019 F00J 108.0(4) . . ?
F00S C019 C00P 111.5(3) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Cl00 C01F H01C 107.7 . . ?
Cl00 C01F H01D 107.7 . . ?
Cl01 C01F Cl00 118.4(4) . . ?
Cl01 C01F H01C 107.7 . . ?
Cl01 C01F H01D 107.7 . . ?
H01C C01F H01D 107.1 . . ?
H01A C01F H01B 107.8 . . ?
Cl1 C01F H01A 108.9 . . ?
Cl1 C01F H01B 108.9 . . ?
Cl0A C01F H01A 108.9 . . ?
Cl0A C01F H01B 108.9 . . ?
Cl0A C01F Cl1 113.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O6 C00P C00W -17.2(5) . . . . ?
Co1 O6 C00P C019 163.3(2) . . . . ?
Co1 O3 C00T C00Y 6.7(5) . . . . ?
Co1 O3 C00T C018 -173.1(2) . . . . ?
Co1 O5 C00V C00W 16.7(5) . . . . ?
Co1 O5 C00V C014 -160.4(2) . . . . ?
Co1 O1 N1 C7 42.4(4) . . . . ?
Co1 O1 N1 C3 -132.7(2) . . . . ?
Co1 O4 C00Z C00Y -6.3(5) . . . . ?
Co1 O4 C00Z C015 173.9(2) . . . . ?
Co1 N5 C9 N4 -178.85(19) . . . . ?
Co1 N5 C9 N6 1.3(5) . . . . ?
Co1 N5 C8 N3 179.33(19) . . . . ?
Co1 N5 C8 C7 -1.6(4) . . . . ?
O6 C00P C00W C00V -0.7(6) . . . . ?
O6 C00P C019 F008 -160.2(3) . . . . ?
O6 C00P C019 F00J -42.5(4) . . . . ?
O6 C00P C019 F00S 78.1(5) . . . . ?
O3 C00T C00Y C00Z -1.8(5) . . . . ?
O3 C00T C018 F00K -66.1(5) . . . . ?
O3 C00T C018 F00X 175.3(4) . . . . ?
O3 C00T C018 F013 53.1(5) . . . . ?
O5 C00V C00W C00P 0.8(6) . . . . ?
O5 C00V C014 F00D -139.2(3) . . . . ?
O5 C00V C014 F00E -17.1(4) . . . . ?
O5 C00V C014 F00O 102.7(4) . . . . ?
O1 N1 C7 N2 -177.1(3) . . . . ?
O1 N1 C7 C8 1.7(5) . . . . ?
O1 N1 C3 C6 -174.6(3) . . . . ?
O1 N1 C3 C2 -53.5(4) . . . . ?
O1 N1 C3 C1 65.2(4) . . . . ?
O4 C00Z C015 F012 -153.5(7) . . . . ?
O4 C00Z C015 F01C -39.4(6) . . . . ?
O4 C00Z C015 F01E 73.2(7) . . . . ?
O4 C00Z C015 F01D -116.5(11) . . . . ?
O4 C00Z C015 F0 131.0(7) . . . . ?
O4 C00Z C015 F01F 16.1(10) . . . . ?
O2 N2 C7 N1 177.1(3) . . . . ?
O2 N2 C7 C8 -1.7(5) . . . . ?
O2 N2 C6 C3 -171.5(3) . . . . ?
O2 N2 C6 C4 -49.3(4) . . . . ?
O2 N2 C6 C5 68.9(4) . . . . ?
N4 N3 C8 N5 -0.5(3) . . . . ?
N4 N3 C8 C7 -179.6(3) . . . . ?
N4 C12 C11 C10 -0.5(4) . . . . ?
N3 N4 C9 N5 -0.2(3) . . . . ?
N3 N4 C9 N6 179.6(3) . . . . ?
N3 N4 C12 C11 -180.0(3) . . . . ?
N6 C10 C11 C12 -0.3(5) . . . . ?
N2 C7 C8 N5 153.8(3) . . . . ?
N2 C7 C8 N3 -27.3(5) . . . . ?
N2 C6 C3 N1 -12.9(3) . . . . ?
N2 C6 C3 C2 -129.3(3) . . . . ?
N2 C6 C3 C1 101.7(3) . . . . ?
N1 C7 C8 N5 -24.9(4) . . . . ?
N1 C7 C8 N3 154.1(3) . . . . ?
C9 N5 C8 N3 0.4(3) . . . . ?
C9 N5 C8 C7 179.5(3) . . . . ?
C9 N4 N3 C8 0.4(3) . . . . ?
C9 N4 C12 C11 1.3(4) . . . . ?
C9 N6 C10 C11 0.3(5) . . . . ?
C7 N2 C6 C3 13.5(3) . . . . ?
C7 N2 C6 C4 135.6(3) . . . . ?
C7 N2 C6 C5 -106.1(3) . . . . ?
C7 N1 C3 C6 9.7(4) . . . . ?
C7 N1 C3 C2 130.8(3) . . . . ?
C7 N1 C3 C1 -110.5(3) . . . . ?
C8 N5 C9 N4 -0.1(3) . . . . ?
C8 N5 C9 N6 -179.9(3) . . . . ?
C12 N4 N3 C8 -178.4(3) . . . . ?
C12 N4 C9 N5 178.7(3) . . . . ?
C12 N4 C9 N6 -1.5(4) . . . . ?
C10 N6 C9 N5 -179.6(3) . . . . ?
C10 N6 C9 N4 0.6(4) . . . . ?
C00T C00Y C00Z O4 1.5(5) . . . . ?
C00T C00Y C00Z C015 -178.6(3) . . . . ?
C00W C00P C019 F008 20.2(5) . . . . ?
C00W C00P C019 F00J 137.9(4) . . . . ?
C00W C00P C019 F00S -101.5(5) . . . . ?
C00W C00V C014 F00D 43.3(4) . . . . ?
C00W C00V C014 F00E 165.4(3) . . . . ?
C00W C00V C014 F00O -74.8(4) . . . . ?
C00Y C00T C018 F00K 114.1(4) . . . . ?
C00Y C00T C018 F00X -4.5(5) . . . . ?
C00Y C00T C018 F013 -126.7(5) . . . . ?
C00Y C00Z C015 F012 26.7(8) . . . . ?
C00Y C00Z C015 F01C 140.7(6) . . . . ?
C00Y C00Z C015 F01E -106.7(7) . . . . ?
C00Y C00Z C015 F01D 63.6(11) . . . . ?
C00Y C00Z C015 F0 -48.9(7) . . . . ?
C00Y C00Z C015 F01F -163.8(9) . . . . ?
C6 N2 C7 N1 -8.1(4) . . . . ?
C6 N2 C7 C8 173.2(3) . . . . ?
C3 N1 C7 N2 -1.6(4) . . . . ?
C3 N1 C7 C8 177.2(3) . . . . ?
C014 C00V C00W C00P 177.9(3) . . . . ?
C4 C6 C3 N1 -130.1(3) . . . . ?
C4 C6 C3 C2 113.5(4) . . . . ?
C4 C6 C3 C1 -15.6(4) . . . . ?
C018 C00T C00Y C00Z 178.0(3) . . . . ?
C019 C00P C00W C00V 178.8(3) . . . . ?
C5 C6 C3 N1 100.0(3) . . . . ?
C5 C6 C3 C2 -16.4(4) . . . . ?
C5 C6 C3 C1 -145.5(3) . . . . ?

_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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2259184'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H19 Co2 F24 N6 O10'
_chemical_formula_sum            'C32 H19 Co2 F24 N6 O10'
_chemical_formula_weight         1221.39
_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'
F F 0.0171 0.0103 '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                   12.2502(3)
_cell_length_b                   13.4340(4)
_cell_length_c                   14.5990(5)
_cell_angle_alpha                88.8480(10)
_cell_angle_beta                 73.7910(10)
_cell_angle_gamma                75.9650(10)
_cell_volume                     2235.25(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20599
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8406
_reflns_number_total             10000
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.109
_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)+(0.0626P)²+2.0821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F27-C19 = F26-C19 = F25-C19
 1.32 with sigma of 0.01
 F4-C20 \\sim F6-C20 \\sim F5-C20
 with sigma of 0.02
 F4-F6 \\sim F6-F5 \\sim F5-F4
 with sigma of 0.02
 F27-C19 \\sim F25-C19 \\sim F26-C19
 with sigma of 0.02
 F25-F27 \\sim F27-F26 \\sim F26-F25
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.02
 F1-C19 \\sim F3-C19 \\sim F2-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F5 \\sim F6: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F25) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F26) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F27)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F3)=Sof(F2)=Sof(F1)=1-FVAR(2)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C15(H15), C10(H10), C11(H11), C12(H12), C25(H25), C30(H30)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_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 0.36798(3) 0.28344(2) 0.37129(2) 0.02856(10) Uani 1 1 d . . . . .
Co2 Co 0.16353(3) 0.66900(2) 0.17624(2) 0.02973(10) Uani 1 1 d . . . . .
F25 F 0.5074(10) -0.0781(5) 0.2779(6) 0.120(3) Uani 0.611(11) 1 d D U P A 1
F26 F 0.6357(4) -0.0968(3) 0.3569(6) 0.106(3) Uani 0.611(11) 1 d D U P A 1
F27 F 0.4559(7) -0.0625(7) 0.4314(6) 0.098(3) Uani 0.611(11) 1 d D U P A 1
F4 F 0.8318(6) 0.1602(6) 0.2929(9) 0.092(3) Uani 0.461(12) 1 d D U P B 1
F5 F 0.7717(7) 0.2448(9) 0.1886(4) 0.087(3) Uani 0.461(12) 1 d D U P B 1
F6 F 0.7472(5) 0.3156(5) 0.3216(6) 0.071(3) Uani 0.461(12) 1 d D U P B 1
F7 F 0.36432(18) 0.3182(2) 0.68866(15) 0.0716(6) Uani 1 1 d . . . . .
F8 F 0.1849(2) 0.3308(3) 0.74537(17) 0.1159(13) Uani 1 1 d . . . . .
F9 F 0.2406(4) 0.4586(2) 0.6897(2) 0.1266(14) Uani 1 1 d . . . . .
F10 F -0.08310(16) 0.4100(2) 0.55080(16) 0.0808(8) Uani 1 1 d . . . . .
F11 F -0.01373(16) 0.41275(19) 0.40002(15) 0.0674(6) Uani 1 1 d . . . . .
F12 F -0.0409(2) 0.2734(2) 0.4618(2) 0.0869(8) Uani 1 1 d . . . . .
F13 F 0.44638(19) 0.45081(14) -0.06943(15) 0.0625(5) Uani 1 1 d . . . . .
F14 F 0.4756(2) 0.56945(18) -0.16674(17) 0.0817(8) Uani 1 1 d . . . . .
F15 F 0.3159(2) 0.52161(17) -0.13629(14) 0.0656(6) Uani 1 1 d . . . . .
F16 F 0.4221(3) 0.9006(2) 0.0911(2) 0.0898(8) Uani 1 1 d . . . . .
F17 F 0.4021(2) 0.90752(17) -0.04738(19) 0.0788(7) Uani 1 1 d . . . . .
F18 F 0.2539(2) 0.96651(15) 0.0703(2) 0.0823(8) Uani 1 1 d . . . . .
F19 F -0.0852(3) 0.9031(3) 0.4518(2) 0.1388(15) Uani 1 1 d . . . . .
F20 F 0.0907(3) 0.9039(2) 0.4143(2) 0.1027(10) Uani 1 1 d . . . . .
F21 F -0.0277(4) 1.01909(19) 0.3662(2) 0.1512(19) Uani 1 1 d . U . . .
F22 F -0.0470(3) 0.85651(19) -0.01305(18) 0.0943(10) Uani 1 1 d . . . . .
F23 F -0.1946(3) 0.8624(3) 0.1027(3) 0.1199(12) Uani 1 1 d . . . . .
F24 F -0.1156(3) 0.98905(17) 0.0803(2) 0.1057(12) Uani 1 1 d . . . . .
O4 O 0.34930(15) 0.30551(14) 0.51428(13) 0.0356(4) Uani 1 1 d . . . . .
O3 O 0.19346(15) 0.29541(15) 0.40294(14) 0.0376(4) Uani 1 1 d . . . . .
O6 O 0.54119(15) 0.28195(13) 0.33497(14) 0.0348(4) Uani 1 1 d . . . . .
O5 O 0.41670(18) 0.12646(14) 0.37156(16) 0.0430(5) Uani 1 1 d . . . . .
O1 O 0.36641(15) 0.26282(13) 0.22700(13) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.08138(15) 0.54446(13) 0.19198(13) 0.0331(4) Uani 1 1 d . . . . .
O10 O 0.27400(16) 0.58544(13) 0.05640(13) 0.0355(4) Uani 1 1 d . . . . .
O8 O 0.25992(18) 0.77734(14) 0.13869(15) 0.0409(4) Uani 1 1 d . . . . .
O7 O 0.07826(18) 0.76243(14) 0.29611(14) 0.0409(4) Uani 1 1 d . . . . .
O9 O 0.04168(18) 0.74765(14) 0.11308(14) 0.0405(4) Uani 1 1 d . . . . .
N6 N 0.40496(19) 0.53300(17) 0.44299(17) 0.0361(5) Uani 1 1 d . . . . .
N4 N 0.31133(17) 0.61023(15) 0.32763(15) 0.0283(4) Uani 1 1 d . . . . .
N3 N 0.26087(17) 0.58119(15) 0.26379(15) 0.0280(4) Uani 1 1 d . . . . .
N5 N 0.32952(16) 0.44409(15) 0.34255(14) 0.0264(4) Uani 1 1 d . . . . .
N1 N 0.27885(17) 0.31725(15) 0.20172(15) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.14411(17) 0.45155(15) 0.18393(15) 0.0285(4) Uani 1 1 d . . . . .
C19 C 0.5273(4) -0.0441(3) 0.3497(4) 0.0877(14) Uani 1 1 d D U . . .
C17 C 0.5187(3) 0.0732(2) 0.3460(3) 0.0556(9) Uani 1 1 d . . . . .
C18 C 0.6225(3) 0.1033(2) 0.3173(4) 0.0711(12) Uani 1 1 d . . . . .
H18 H 0.694436 0.052142 0.299399 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6251(2) 0.2043(2) 0.3139(2) 0.0385(6) Uani 1 1 d . . . . .
C20 C 0.7453(3) 0.2298(3) 0.2816(3) 0.0516(8) Uani 1 1 d D . . . .
C21 C -0.0056(3) 0.3556(3) 0.4745(2) 0.0524(8) Uani 1 1 d . . . . .
C16 C 0.1210(2) 0.3291(2) 0.4813(2) 0.0393(6) Uani 1 1 d . . . . .
C15 C 0.1405(2) 0.3468(3) 0.5673(2) 0.0453(7) Uani 1 1 d . . . . .
H15 H 0.075016 0.369205 0.621760 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2535(2) 0.3329(2) 0.5773(2) 0.0368(6) Uani 1 1 d . . . . .
C14 C 0.2623(3) 0.3599(3) 0.6762(2) 0.0501(7) Uani 1 1 d . . . . .
C9 C 0.35218(19) 0.52726(17) 0.37515(17) 0.0265(5) Uani 1 1 d . . . . .
C10 C 0.4135(2) 0.6260(2) 0.4623(2) 0.0419(6) Uani 1 1 d . . . . .
H10 H 0.450000 0.633990 0.510231 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3720(3) 0.7138(2) 0.4161(2) 0.0427(6) Uani 1 1 d . . . . .
H11 H 0.380168 0.778720 0.433702 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3203(2) 0.70637(19) 0.3466(2) 0.0359(6) Uani 1 1 d . . . . .
H12 H 0.292190 0.764098 0.313491 0.043 Uiso 1 1 calc R U . . .
C8 C 0.27486(18) 0.48091(17) 0.27665(16) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.2333(2) 0.41785(18) 0.22167(17) 0.0273(5) Uani 1 1 d . . . . .
C2 C 0.3089(3) 0.2166(3) 0.0566(3) 0.0591(9) Uani 1 1 d . . . . .
H2A H 0.349390 0.266103 0.021038 0.089 Uiso 1 1 calc R U . . .
H2B H 0.271344 0.187652 0.016024 0.089 Uiso 1 1 calc R U . . .
H2C H 0.365689 0.161247 0.075400 0.089 Uiso 1 1 calc R U . . .
C3 C 0.2159(2) 0.2706(2) 0.1455(2) 0.0355(6) Uani 1 1 d . . . . .
C1 C 0.1625(3) 0.1925(2) 0.2085(3) 0.0560(9) Uani 1 1 d . . . . .
H1A H 0.224890 0.140454 0.224407 0.084 Uiso 1 1 calc R U . . .
H1B H 0.121558 0.159239 0.174131 0.084 Uiso 1 1 calc R U . . .
H1C H 0.106701 0.227615 0.267382 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1489(3) 0.3996(2) 0.0239(2) 0.0521(8) Uani 1 1 d . . . . .
H5A H 0.098084 0.467510 0.020816 0.078 Uiso 1 1 calc R U . . .
H5B H 0.133204 0.349279 -0.015270 0.078 Uiso 1 1 calc R U . . .
H5C H 0.231225 0.402191 -0.000334 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1243(2) 0.3681(2) 0.1274(2) 0.0339(5) Uani 1 1 d . . . . .
C4 C -0.0036(3) 0.3649(3) 0.1659(3) 0.0529(8) Uani 1 1 d . . . . .
H4A H -0.021056 0.352036 0.234106 0.079 Uiso 1 1 calc R U . . .
H4B H -0.018163 0.309689 0.131557 0.079 Uiso 1 1 calc R U . . .
H4C H -0.054105 0.430783 0.156661 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3954(3) 0.5402(2) -0.0981(2) 0.0450(7) Uani 1 1 d . . . . .
C24 C 0.3382(2) 0.6192(2) -0.01297(19) 0.0340(5) Uani 1 1 d . . . . .
C25 C 0.3619(3) 0.7157(2) -0.0216(2) 0.0400(6) Uani 1 1 d . . . . .
H25 H 0.407423 0.733034 -0.080996 0.048 Uiso 1 1 calc R U . . .
C26 C 0.3198(2) 0.7870(2) 0.0557(2) 0.0377(6) Uani 1 1 d . . . . .
C27 C 0.3504(3) 0.8916(2) 0.0415(3) 0.0535(8) Uani 1 1 d . . . . .
C28 C 0.0001(4) 0.9225(3) 0.3809(3) 0.0734(13) Uani 1 1 d . . . . .
C29 C 0.0214(3) 0.8524(2) 0.2922(2) 0.0455(7) Uani 1 1 d . . . . .
C30 C -0.0250(3) 0.8953(2) 0.2201(2) 0.0487(8) Uani 1 1 d . . . . .
H30 H -0.064201 0.966127 0.226102 0.058 Uiso 1 1 calc R U . . .
C31 C -0.0160(3) 0.8377(2) 0.1392(2) 0.0433(7) Uani 1 1 d . . . . .
C32 C -0.0912(4) 0.8877(3) 0.0749(3) 0.0673(11) Uani 1 1 d . . . . .
F4A F 0.7794(6) 0.2406(12) 0.3573(5) 0.130(5) Uani 0.539(12) 1 d . U P B 2
F5A F 0.8279(5) 0.1570(5) 0.2285(7) 0.090(3) Uani 0.539(12) 1 d . U P B 2
F6A F 0.7439(4) 0.3088(6) 0.2329(10) 0.118(5) Uani 0.539(12) 1 d . U P B 2
F3 F 0.4309(13) -0.0607(8) 0.3139(10) 0.126(5) Uani 0.389(11) 1 d D . P A 2
F2 F 0.5068(14) -0.0846(12) 0.4219(10) 0.127(6) Uani 0.389(11) 1 d D U P A 2
F1 F 0.6065(13) -0.0957(8) 0.2741(11) 0.150(6) Uani 0.389(11) 1 d D U 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
Co1 O4 2.0550(19) . ?
Co1 O3 2.0236(18) . ?
Co1 O6 2.0335(17) . ?
Co1 O5 2.0479(19) . ?
Co1 O1 2.1362(19) . ?
Co1 N5 2.153(2) . ?
Co2 O2 2.1299(18) . ?
Co2 O10 2.0427(18) . ?
Co2 O8 2.062(2) . ?
Co2 O7 2.0398(18) . ?
Co2 O9 2.0393(19) . ?
Co2 N3 2.134(2) . ?
F25 C19 1.258(6) . ?
F26 C19 1.377(6) . ?
F27 C19 1.327(7) . ?
F4 C20 1.278(6) . ?
F5 C20 1.328(7) . ?
F6 C20 1.312(6) . ?
F7 C14 1.301(4) . ?
F8 C14 1.304(4) . ?
F9 C14 1.294(4) . ?
F10 C21 1.335(4) . ?
F11 C21 1.332(4) . ?
F12 C21 1.313(4) . ?
F13 C23 1.330(4) . ?
F14 C23 1.322(4) . ?
F15 C23 1.323(4) . ?
F16 C27 1.312(4) . ?
F17 C27 1.314(4) . ?
F18 C27 1.323(4) . ?
F19 C28 1.322(6) . ?
F20 C28 1.301(5) . ?
F21 C28 1.289(5) . ?
F22 C32 1.281(5) . ?
F23 C32 1.343(6) . ?
F24 C32 1.320(4) . ?
O4 C13 1.250(3) . ?
O3 C16 1.249(3) . ?
O6 C22 1.247(3) . ?
O5 C17 1.236(4) . ?
O1 N1 1.285(3) . ?
O2 N2 1.286(3) . ?
O10 C24 1.249(3) . ?
O8 C26 1.252(3) . ?
O7 C29 1.249(3) . ?
O9 C31 1.250(3) . ?
N6 C9 1.338(3) . ?
N6 C10 1.321(4) . ?
N4 N3 1.362(3) . ?
N4 C9 1.366(3) . ?
N4 C12 1.363(3) . ?
N3 C8 1.333(3) . ?
N5 C9 1.341(3) . ?
N5 C8 1.341(3) . ?
N1 C7 1.335(3) . ?
N1 C3 1.506(3) . ?
N2 C7 1.337(3) . ?
N2 C6 1.509(3) . ?
C19 C17 1.554(5) . ?
C19 F3 1.481(12) . ?
C19 F2 1.169(12) . ?
C19 F1 1.322(10) . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C22 1.365(4) . ?
C22 C20 1.535(4) . ?
C20 F4A 1.308(7) . ?
C20 F5A 1.301(6) . ?
C20 F6A 1.265(6) . ?
C21 C16 1.536(4) . ?
C16 C15 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C13 1.398(4) . ?
C13 C14 1.534(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.354(4) . ?
C12 H12 0.9500 . ?
C8 C7 1.445(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.524(4) . ?
C3 C1 1.528(4) . ?
C3 C6 1.576(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.528(4) . ?
C6 C4 1.522(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C23 C24 1.539(4) . ?
C24 C25 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(4) . ?
C26 C27 1.535(4) . ?
C28 C29 1.540(4) . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C31 C32 1.529(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O1 173.52(7) . . ?
O4 Co1 N5 95.73(8) . . ?
O3 Co1 O4 88.99(8) . . ?
O3 Co1 O6 175.64(8) . . ?
O3 Co1 O5 96.11(8) . . ?
O3 Co1 O1 84.53(7) . . ?
O3 Co1 N5 86.95(8) . . ?
O6 Co1 O4 92.45(8) . . ?
O6 Co1 O5 87.87(8) . . ?
O6 Co1 O1 93.98(7) . . ?
O6 Co1 N5 88.81(7) . . ?
O5 Co1 O4 94.56(8) . . ?
O5 Co1 O1 86.43(8) . . ?
O5 Co1 N5 169.31(8) . . ?
O1 Co1 N5 83.67(7) . . ?
O2 Co2 N3 83.17(7) . . ?
O10 Co2 O2 83.78(7) . . ?
O10 Co2 O8 86.51(8) . . ?
O10 Co2 N3 91.27(8) . . ?
O8 Co2 O2 170.21(7) . . ?
O8 Co2 N3 98.32(8) . . ?
O7 Co2 O2 105.22(8) . . ?
O7 Co2 O10 169.76(8) . . ?
O7 Co2 O8 84.56(8) . . ?
O7 Co2 N3 85.08(8) . . ?
O9 Co2 O2 89.09(7) . . ?
O9 Co2 O10 96.56(8) . . ?
O9 Co2 O8 90.79(8) . . ?
O9 Co2 O7 88.58(8) . . ?
O9 Co2 N3 168.34(8) . . ?
C13 O4 Co1 124.97(18) . . ?
C16 O3 Co1 124.71(18) . . ?
C22 O6 Co1 126.29(18) . . ?
C17 O5 Co1 125.4(2) . . ?
N1 O1 Co1 117.51(14) . . ?
N2 O2 Co2 119.82(14) . . ?
C24 O10 Co2 126.04(17) . . ?
C26 O8 Co2 124.64(18) . . ?
C29 O7 Co2 121.84(19) . . ?
C31 O9 Co2 122.55(18) . . ?
C10 N6 C9 115.0(2) . . ?
N3 N4 C9 109.97(19) . . ?
N3 N4 C12 127.8(2) . . ?
C12 N4 C9 122.3(2) . . ?
N4 N3 Co2 131.40(15) . . ?
C8 N3 Co2 126.20(16) . . ?
C8 N3 N4 101.99(19) . . ?
C9 N5 Co1 134.26(16) . . ?
C9 N5 C8 103.49(19) . . ?
C8 N5 Co1 122.20(15) . . ?
O1 N1 C7 125.4(2) . . ?
O1 N1 C3 121.66(19) . . ?
C7 N1 C3 112.9(2) . . ?
O2 N2 C7 125.3(2) . . ?
O2 N2 C6 122.03(19) . . ?
C7 N2 C6 112.63(19) . . ?
F25 C19 F26 110.2(5) . . ?
F25 C19 F27 112.7(7) . . ?
F25 C19 C17 111.5(5) . . ?
F26 C19 C17 110.7(4) . . ?
F27 C19 F26 102.3(5) . . ?
F27 C19 C17 109.1(5) . . ?
F3 C19 C17 105.8(5) . . ?
F2 C19 C17 122.0(10) . . ?
F2 C19 F3 99.1(9) . . ?
F2 C19 F1 119.3(9) . . ?
F1 C19 C17 111.8(6) . . ?
F1 C19 F3 91.0(8) . . ?
O5 C17 C19 113.4(3) . . ?
O5 C17 C18 129.4(3) . . ?
C18 C17 C19 117.2(3) . . ?
C17 C18 H18 119.0 . . ?
C22 C18 C17 122.1(3) . . ?
C22 C18 H18 119.0 . . ?
O6 C22 C18 128.6(3) . . ?
O6 C22 C20 113.4(2) . . ?
C18 C22 C20 118.0(3) . . ?
F4 C20 F5 105.4(5) . . ?
F4 C20 F6 107.3(5) . . ?
F4 C20 C22 115.9(4) . . ?
F5 C20 C22 109.3(4) . . ?
F6 C20 F5 104.8(5) . . ?
F6 C20 C22 113.3(3) . . ?
F4A C20 C22 108.4(4) . . ?
F5A C20 C22 113.9(4) . . ?
F5A C20 F4A 105.0(5) . . ?
F6A C20 C22 112.6(3) . . ?
F6A C20 F4A 111.2(7) . . ?
F6A C20 F5A 105.5(6) . . ?
F10 C21 C16 113.5(3) . . ?
F11 C21 F10 106.0(3) . . ?
F11 C21 C16 110.1(2) . . ?
F12 C21 F10 107.9(3) . . ?
F12 C21 F11 106.6(3) . . ?
F12 C21 C16 112.4(3) . . ?
O3 C16 C21 111.8(3) . . ?
O3 C16 C15 129.3(3) . . ?
C15 C16 C21 118.9(3) . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C13 122.3(3) . . ?
C13 C15 H15 118.9 . . ?
O4 C13 C15 128.0(3) . . ?
O4 C13 C14 115.1(2) . . ?
C15 C13 C14 116.8(3) . . ?
F7 C14 F8 106.4(3) . . ?
F7 C14 C13 113.1(3) . . ?
F8 C14 C13 112.5(3) . . ?
F9 C14 F7 108.8(3) . . ?
F9 C14 F8 105.4(3) . . ?
F9 C14 C13 110.2(3) . . ?
N6 C9 N4 123.2(2) . . ?
N6 C9 N5 127.9(2) . . ?
N5 C9 N4 108.8(2) . . ?
N6 C10 H10 118.0 . . ?
N6 C10 C11 124.0(3) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
N4 C12 H12 122.4 . . ?
C11 C12 N4 115.3(2) . . ?
C11 C12 H12 122.4 . . ?
N3 C8 N5 115.7(2) . . ?
N3 C8 C7 120.9(2) . . ?
N5 C8 C7 123.4(2) . . ?
N1 C7 N2 110.6(2) . . ?
N1 C7 C8 124.4(2) . . ?
N2 C7 C8 125.0(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C2 106.5(2) . . ?
N1 C3 C1 106.7(2) . . ?
N1 C3 C6 101.74(19) . . ?
C2 C3 C1 110.3(3) . . ?
C2 C3 C6 115.5(3) . . ?
C1 C3 C6 115.0(2) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C3 101.87(19) . . ?
N2 C6 C5 106.5(2) . . ?
N2 C6 C4 107.9(2) . . ?
C5 C6 C3 114.7(2) . . ?
C4 C6 C3 115.2(2) . . ?
C4 C6 C5 109.8(3) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F13 C23 C24 110.4(2) . . ?
F14 C23 F13 107.8(3) . . ?
F14 C23 F15 107.6(3) . . ?
F14 C23 C24 113.3(3) . . ?
F15 C23 F13 106.4(3) . . ?
F15 C23 C24 111.1(2) . . ?
O10 C24 C23 112.7(2) . . ?
O10 C24 C25 128.7(3) . . ?
C25 C24 C23 118.6(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
O8 C26 C25 128.4(3) . . ?
O8 C26 C27 113.5(3) . . ?
C25 C26 C27 118.1(3) . . ?
F16 C27 F17 106.3(3) . . ?
F16 C27 F18 108.6(3) . . ?
F16 C27 C26 110.5(3) . . ?
F17 C27 F18 106.9(3) . . ?
F17 C27 C26 114.4(3) . . ?
F18 C27 C26 109.9(3) . . ?
F19 C28 C29 110.3(4) . . ?
F20 C28 F19 104.3(4) . . ?
F20 C28 C29 111.8(3) . . ?
F21 C28 F19 107.7(4) . . ?
F21 C28 F20 108.6(4) . . ?
F21 C28 C29 113.6(3) . . ?
O7 C29 C28 114.3(3) . . ?
O7 C29 C30 128.5(3) . . ?
C30 C29 C28 117.2(3) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 121.9(3) . . ?
C31 C30 H30 119.0 . . ?
O9 C31 C30 128.9(3) . . ?
O9 C31 C32 114.4(3) . . ?
C30 C31 C32 116.6(3) . . ?
F22 C32 F23 105.5(3) . . ?
F22 C32 F24 108.7(4) . . ?
F22 C32 C31 113.6(3) . . ?
F23 C32 C31 108.9(4) . . ?
F24 C32 F23 106.3(4) . . ?
F24 C32 C31 113.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O4 C13 C15 5.3(4) . . . . ?
Co1 O4 C13 C14 -171.11(19) . . . . ?
Co1 O3 C16 C21 164.6(2) . . . . ?
Co1 O3 C16 C15 -13.5(5) . . . . ?
Co1 O6 C22 C18 -5.8(5) . . . . ?
Co1 O6 C22 C20 175.1(2) . . . . ?
Co1 O5 C17 C19 -177.2(3) . . . . ?
Co1 O5 C17 C18 4.2(6) . . . . ?
Co1 O1 N1 C7 45.6(3) . . . . ?
Co1 O1 N1 C3 -133.8(2) . . . . ?
Co1 N5 C9 N6 -3.4(4) . . . . ?
Co1 N5 C9 N4 176.96(16) . . . . ?
Co1 N5 C8 N3 -177.47(15) . . . . ?
Co1 N5 C8 C7 2.3(3) . . . . ?
Co2 O2 N2 C7 43.1(3) . . . . ?
Co2 O2 N2 C6 -135.73(19) . . . . ?
Co2 O10 C24 C23 -170.83(18) . . . . ?
Co2 O10 C24 C25 8.7(4) . . . . ?
Co2 O8 C26 C25 -19.5(4) . . . . ?
Co2 O8 C26 C27 161.9(2) . . . . ?
Co2 O7 C29 C28 -159.6(3) . . . . ?
Co2 O7 C29 C30 21.3(5) . . . . ?
Co2 O9 C31 C30 -11.0(5) . . . . ?
Co2 O9 C31 C32 172.6(3) . . . . ?
Co2 N3 C8 N5 -173.38(15) . . . . ?
Co2 N3 C8 C7 6.9(3) . . . . ?
F25 C19 C17 O5 80.0(7) . . . . ?
F25 C19 C17 C18 -101.2(7) . . . . ?
F26 C19 C17 O5 -156.9(5) . . . . ?
F26 C19 C17 C18 21.9(7) . . . . ?
F27 C19 C17 O5 -45.1(7) . . . . ?
F27 C19 C17 C18 133.7(6) . . . . ?
F10 C21 C16 O3 -167.6(3) . . . . ?
F10 C21 C16 C15 10.7(4) . . . . ?
F11 C21 C16 O3 -49.0(4) . . . . ?
F11 C21 C16 C15 129.4(3) . . . . ?
F12 C21 C16 O3 69.7(3) . . . . ?
F12 C21 C16 C15 -112.0(4) . . . . ?
F13 C23 C24 O10 -50.3(3) . . . . ?
F13 C23 C24 C25 130.1(3) . . . . ?
F14 C23 C24 O10 -171.3(3) . . . . ?
F14 C23 C24 C25 9.1(4) . . . . ?
F15 C23 C24 O10 67.5(3) . . . . ?
F15 C23 C24 C25 -112.1(3) . . . . ?
F19 C28 C29 O7 -77.6(4) . . . . ?
F19 C28 C29 C30 101.5(4) . . . . ?
F20 C28 C29 O7 38.0(5) . . . . ?
F20 C28 C29 C30 -142.9(4) . . . . ?
F21 C28 C29 O7 161.4(4) . . . . ?
F21 C28 C29 C30 -19.5(6) . . . . ?
O4 C13 C14 F7 -22.2(4) . . . . ?
O4 C13 C14 F8 -142.8(3) . . . . ?
O4 C13 C14 F9 99.9(4) . . . . ?
O3 C16 C15 C13 3.5(5) . . . . ?
O6 C22 C20 F4 155.1(7) . . . . ?
O6 C22 C20 F5 -86.0(6) . . . . ?
O6 C22 C20 F6 30.5(6) . . . . ?
O6 C22 C20 F4A 86.8(8) . . . . ?
O6 C22 C20 F5A -156.7(6) . . . . ?
O6 C22 C20 F6A -36.7(8) . . . . ?
O5 C17 C18 C22 0.3(8) . . . . ?
O1 N1 C7 N2 179.1(2) . . . . ?
O1 N1 C7 C8 -1.1(4) . . . . ?
O1 N1 C3 C2 -55.0(3) . . . . ?
O1 N1 C3 C1 62.8(3) . . . . ?
O1 N1 C3 C6 -176.3(2) . . . . ?
O2 N2 C7 N1 178.9(2) . . . . ?
O2 N2 C7 C8 -1.0(4) . . . . ?
O2 N2 C6 C3 -176.5(2) . . . . ?
O2 N2 C6 C5 63.1(3) . . . . ?
O2 N2 C6 C4 -54.8(3) . . . . ?
O10 C24 C25 C26 5.5(5) . . . . ?
O8 C26 C27 F16 67.2(4) . . . . ?
O8 C26 C27 F17 -173.0(3) . . . . ?
O8 C26 C27 F18 -52.7(4) . . . . ?
O7 C29 C30 C31 2.2(6) . . . . ?
O9 C31 C32 F22 -31.6(5) . . . . ?
O9 C31 C32 F23 85.7(4) . . . . ?
O9 C31 C32 F24 -156.3(4) . . . . ?
N6 C10 C11 C12 -0.6(5) . . . . ?
N4 N3 C8 N5 -0.1(3) . . . . ?
N4 N3 C8 C7 -179.8(2) . . . . ?
N3 N4 C9 N6 -179.3(2) . . . . ?
N3 N4 C9 N5 0.4(3) . . . . ?
N3 N4 C12 C11 178.1(2) . . . . ?
N3 C8 C7 N1 153.3(2) . . . . ?
N3 C8 C7 N2 -26.8(4) . . . . ?
N5 C8 C7 N1 -26.4(4) . . . . ?
N5 C8 C7 N2 153.4(2) . . . . ?
N1 C3 C6 N2 -4.8(2) . . . . ?
N1 C3 C6 C5 109.7(3) . . . . ?
N1 C3 C6 C4 -121.3(3) . . . . ?
C19 C17 C18 C22 -178.3(4) . . . . ?
C17 C18 C22 O6 0.5(7) . . . . ?
C17 C18 C22 C20 179.6(4) . . . . ?
C18 C22 C20 F4 -24.1(8) . . . . ?
C18 C22 C20 F5 94.8(7) . . . . ?
C18 C22 C20 F6 -148.7(6) . . . . ?
C18 C22 C20 F4A -92.4(8) . . . . ?
C18 C22 C20 F5A 24.1(7) . . . . ?
C18 C22 C20 F6A 144.1(8) . . . . ?
C21 C16 C15 C13 -174.5(3) . . . . ?
C16 C15 C13 O4 1.1(5) . . . . ?
C16 C15 C13 C14 177.4(3) . . . . ?
C15 C13 C14 F7 161.0(3) . . . . ?
C15 C13 C14 F8 40.4(4) . . . . ?
C15 C13 C14 F9 -76.9(4) . . . . ?
C9 N6 C10 C11 -0.3(4) . . . . ?
C9 N4 N3 Co2 172.61(16) . . . . ?
C9 N4 N3 C8 -0.2(2) . . . . ?
C9 N4 C12 C11 -0.3(4) . . . . ?
C9 N5 C8 N3 0.3(3) . . . . ?
C9 N5 C8 C7 -180.0(2) . . . . ?
C10 N6 C9 N4 1.0(4) . . . . ?
C10 N6 C9 N5 -178.6(2) . . . . ?
C10 C11 C12 N4 0.9(4) . . . . ?
C12 N4 N3 Co2 -5.9(4) . . . . ?
C12 N4 N3 C8 -178.7(2) . . . . ?
C12 N4 C9 N6 -0.7(4) . . . . ?
C12 N4 C9 N5 179.0(2) . . . . ?
C8 N5 C9 N6 179.3(2) . . . . ?
C8 N5 C9 N4 -0.4(2) . . . . ?
C7 N1 C3 C2 125.5(3) . . . . ?
C7 N1 C3 C1 -116.7(3) . . . . ?
C7 N1 C3 C6 4.2(3) . . . . ?
C7 N2 C6 C3 4.6(3) . . . . ?
C7 N2 C6 C5 -115.9(3) . . . . ?
C7 N2 C6 C4 126.3(3) . . . . ?
C2 C3 C6 N2 -119.7(3) . . . . ?
C2 C3 C6 C5 -5.1(3) . . . . ?
C2 C3 C6 C4 123.8(3) . . . . ?
C3 N1 C7 N2 -1.5(3) . . . . ?
C3 N1 C7 C8 178.4(2) . . . . ?
C1 C3 C6 N2 110.0(3) . . . . ?
C1 C3 C6 C5 -135.4(3) . . . . ?
C1 C3 C6 C4 -6.4(4) . . . . ?
C6 N2 C7 N1 -2.2(3) . . . . ?
C6 N2 C7 C8 177.9(2) . . . . ?
C23 C24 C25 C26 -175.0(3) . . . . ?
C24 C25 C26 O8 0.7(5) . . . . ?
C24 C25 C26 C27 179.3(3) . . . . ?
C25 C26 C27 F16 -111.6(3) . . . . ?
C25 C26 C27 F17 8.2(4) . . . . ?
C25 C26 C27 F18 128.5(3) . . . . ?
C28 C29 C30 C31 -176.8(4) . . . . ?
C29 C30 C31 O9 -8.3(6) . . . . ?
C29 C30 C31 C32 168.1(4) . . . . ?
C30 C31 C32 F22 151.5(4) . . . . ?
C30 C31 C32 F23 -91.2(4) . . . . ?
C30 C31 C32 F24 26.8(6) . . . . ?
F3 C19 C17 O5 40.4(8) . . . . ?
F3 C19 C17 C18 -140.7(7) . . . . ?
F2 C19 C17 O5 -71.3(11) . . . . ?
F2 C19 C17 C18 107.5(11) . . . . ?
F1 C19 C17 O5 138.1(10) . . . . ?
F1 C19 C17 C18 -43.1(11) . . . . ?

_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_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2259181'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-01-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 F12 Mn N6 O6, C H2 Cl2'
_chemical_formula_sum            'C23 H19 Cl2 F12 Mn N6 O6'
_chemical_formula_weight         829.28
_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'
F F 0.0171 0.0103 '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      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                   9.5400(4)
_cell_length_b                   12.2077(5)
_cell_length_c                   16.3666(6)
_cell_angle_alpha                68.5020(10)
_cell_angle_beta                 74.357(2)
_cell_angle_gamma                69.152(2)
_cell_volume                     1635.98(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6831
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15752
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6003
_reflns_number_total             7445
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7445
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.131
_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)+(0.0779P)²+1.9143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C23 \\sim Cl2-C23 \\sim Cl4-C23 \\sim Cl1-C23
 with sigma of 0.02
3. Rigid bond restraints
 F2, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl1: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Cl2 \\sim Cl3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Cl1 \\sim Cl4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(F5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F2A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(F3A)=Sof(F2A)=Sof(F1A)=Sof(H23c)=Sof(H23d)=Sof(Cl3)=Sof(Cl4)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(Cl1)=Sof(Cl2)=Sof(H23a)=Sof(H23b)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C23(H23c,H23d)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C15(H15), C10(H10), C11(H11), C12(H12)
6.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.73235(5) 0.22242(4) 0.71638(3) 0.03410(14) Uani 1 1 d . . . . .
F1 F 0.3269(7) 0.5935(5) 0.7558(5) 0.149(3) Uani 0.789(2) 1 d . . P A 1
F2 F 0.2423(5) 0.4456(6) 0.8114(7) 0.142(2) Uani 0.789(2) 1 d . U P A 1
F3 F 0.2907(7) 0.5110(7) 0.8948(3) 0.130(2) Uani 0.789(2) 1 d . U P A 1
F4 F 0.8848(7) 0.1706(4) 0.9803(3) 0.168(2) Uani 1 1 d . . . . .
F5 F 0.7485(5) 0.3336(6) 1.0039(3) 0.171(2) Uani 1 1 d . U . . .
F6 F 0.9410(4) 0.3280(4) 0.9107(2) 0.1241(14) Uani 1 1 d . . . . .
F7 F 1.2348(4) -0.0640(4) 0.6365(3) 0.1417(18) Uani 1 1 d . . . . .
F8 F 1.1672(3) -0.0315(2) 0.51291(19) 0.0857(8) Uani 1 1 d . . . . .
F9 F 1.0468(4) -0.1160(2) 0.63389(19) 0.0860(8) Uani 1 1 d . . . . .
F10 F 1.0578(3) 0.4132(2) 0.40131(18) 0.0807(7) Uani 1 1 d . . . . .
F11 F 0.8438(4) 0.4085(4) 0.39241(18) 0.1107(12) Uani 1 1 d . . . . .
F12 F 0.8588(4) 0.5269(2) 0.45586(18) 0.0908(9) Uani 1 1 d . . . . .
O4 O 0.5380(3) 0.3667(2) 0.74508(14) 0.0446(5) Uani 1 1 d . . . . .
O3 O 0.8126(3) 0.2466(2) 0.81661(15) 0.0468(5) Uani 1 1 d . . . . .
O5 O 0.8229(2) 0.34427(19) 0.59753(14) 0.0406(5) Uani 1 1 d . . . . .
O6 O 0.9359(2) 0.0879(2) 0.68318(15) 0.0440(5) Uani 1 1 d . . . . .
O1 O 0.6602(3) 0.0719(2) 0.82044(14) 0.0454(5) Uani 1 1 d . . . . .
O2 O 0.7062(3) -0.2093(2) 0.68074(16) 0.0537(6) Uani 1 1 d . . . . .
N4 N 0.5069(3) 0.15752(19) 0.54410(14) 0.0287(4) Uani 1 1 d . . . . .
N6 N 0.5343(3) 0.3536(2) 0.52148(16) 0.0375(5) Uani 1 1 d . . . . .
N5 N 0.6162(3) 0.1709(2) 0.64045(15) 0.0304(5) Uani 1 1 d . . . . .
N3 N 0.5404(3) 0.0419(2) 0.60173(15) 0.0332(5) Uani 1 1 d . . . . .
N1 N 0.6855(3) -0.0313(2) 0.80544(15) 0.0375(5) Uani 1 1 d . . . . .
N2 N 0.7057(3) -0.1647(2) 0.73938(16) 0.0387(5) Uani 1 1 d . . . . .
C19 C 0.3433(5) 0.4950(4) 0.8179(3) 0.0621(9) Uani 1 1 d . U . . .
C17 C 0.5036(4) 0.4072(3) 0.8092(2) 0.0422(7) Uani 1 1 d . . . . .
C18 C 0.5923(4) 0.3831(3) 0.8719(2) 0.0505(8) Uani 1 1 d . . . . .
H18 H 0.550905 0.421381 0.917710 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7392(4) 0.3051(3) 0.87006(19) 0.0431(7) Uani 1 1 d . . . . .
C20 C 0.8275(6) 0.2847(5) 0.9423(3) 0.0675(11) Uani 1 1 d . . . . .
C22 C 0.9189(4) 0.4166(4) 0.4456(3) 0.0551(8) Uani 1 1 d . . . . .
C16 C 0.9142(4) 0.3141(3) 0.5337(2) 0.0419(7) Uani 1 1 d . . . . .
C15 C 1.0094(4) 0.1964(3) 0.5322(2) 0.0497(8) Uani 1 1 d . . . . .
H15 H 1.074825 0.186458 0.478604 0.060 Uiso 1 1 calc R U . . .
C14 C 1.0104(4) 0.0951(3) 0.6061(2) 0.0455(7) Uani 1 1 d . . . . .
C13 C 1.1172(5) -0.0304(4) 0.5977(3) 0.0636(10) Uani 1 1 d . . . . .
C10 C 0.4690(4) 0.3927(3) 0.4507(2) 0.0390(6) Uani 1 1 d . . . . .
H10 H 0.453534 0.476563 0.416253 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4203(3) 0.3167(3) 0.42282(19) 0.0373(6) Uani 1 1 d . . . . .
H11 H 0.374027 0.349911 0.370935 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4398(3) 0.1972(3) 0.47025(18) 0.0345(6) Uani 1 1 d . . . . .
H12 H 0.408854 0.143749 0.453366 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5529(3) 0.2348(2) 0.56754(17) 0.0287(5) Uani 1 1 d . . . . .
C8 C 0.6059(3) 0.0567(2) 0.65745(17) 0.0290(5) Uani 1 1 d . . . . .
C7 C 0.6641(3) -0.0449(3) 0.73296(18) 0.0334(6) Uani 1 1 d . . . . .
C2 C 0.9186(6) -0.1536(4) 0.8651(4) 0.0816(15) Uani 1 1 d . . . . .
H2A H 0.970326 -0.141154 0.803292 0.122 Uiso 1 1 calc R U . . .
H2B H 0.972372 -0.233282 0.902408 0.122 Uiso 1 1 calc R U . . .
H2C H 0.917936 -0.087952 0.886180 0.122 Uiso 1 1 calc R U . . .
C3 C 0.7546(4) -0.1513(3) 0.8703(2) 0.0498(8) Uani 1 1 d . . . . .
C1 C 0.6634(7) -0.1544(4) 0.9625(2) 0.0877(17) Uani 1 1 d . . . . .
H1A H 0.671591 -0.088857 0.980373 0.132 Uiso 1 1 calc R U . . .
H1B H 0.703180 -0.234174 1.005028 0.132 Uiso 1 1 calc R U . . .
H1C H 0.556519 -0.142063 0.961457 0.132 Uiso 1 1 calc R U . . .
C5 C 0.8879(6) -0.3468(4) 0.8187(3) 0.0744(13) Uani 1 1 d . . . . .
H5A H 0.872712 -0.395779 0.787687 0.112 Uiso 1 1 calc R U . . .
H5B H 0.914415 -0.399687 0.877291 0.112 Uiso 1 1 calc R U . . .
H5C H 0.970276 -0.310579 0.783815 0.112 Uiso 1 1 calc R U . . .
C4 C 0.6106(6) -0.2987(4) 0.8755(3) 0.0745(13) Uani 1 1 d . . . . .
H4A H 0.516269 -0.231863 0.878144 0.112 Uiso 1 1 calc R U . . .
H4B H 0.626607 -0.351183 0.935975 0.112 Uiso 1 1 calc R U . . .
H4C H 0.603448 -0.347698 0.841686 0.112 Uiso 1 1 calc R U . . .
C6 C 0.7428(4) -0.2453(3) 0.8302(2) 0.0463(7) Uani 1 1 d . . . . .
F3A F 0.2577(16) 0.4569(15) 0.8831(12) 0.075(4) Uani 0.211(2) 1 d . U P A 2
F2A F 0.2828(16) 0.5336(16) 0.7533(8) 0.062(3) Uani 0.211(2) 1 d . U P A 2
F1A F 0.3511(16) 0.6056(12) 0.8274(15) 0.081(5) Uani 0.211(2) 1 d . . P A 2
Cl1 Cl 0.80580(18) 0.76684(16) 0.30227(11) 0.0816(5) Uani 0.789(2) 1 d D U P A
1
Cl2 Cl 0.6963(2) 0.9490(2) 0.14323(13) 0.1158(8) Uani 0.789(2) 1 d D U P A 1
C23 C 0.8174(6) 0.8920(6) 0.2196(4) 0.1042(19) Uani 1 1 d D . . . .
H23A H 0.922604 0.876036 0.186805 0.125 Uiso 0.789(2) 1 calc R U P A 1
H23B H 0.802069 0.957703 0.245656 0.125 Uiso 0.789(2) 1 calc R U P A 1
H23C H 0.836892 0.896665 0.274502 0.125 Uiso 0.211(2) 1 calc R U P A 2
H23D H 0.916895 0.875440 0.180615 0.125 Uiso 0.211(2) 1 calc R U P A 2
Cl3 Cl 0.7244(9) 1.0153(9) 0.1743(6) 0.1203(15) Uani 0.211(2) 1 d D U P A 2
Cl4 Cl 0.7487(8) 0.7585(6) 0.2509(5) 0.0949(13) Uani 0.211(2) 1 d D U 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
Mn1 O4 2.138(2) . ?
Mn1 O3 2.135(2) . ?
Mn1 O5 2.152(2) . ?
Mn1 O6 2.140(2) . ?
Mn1 O1 2.174(2) . ?
Mn1 N5 2.231(2) . ?
F1 C19 1.249(6) . ?
F2 C19 1.348(7) . ?
F3 C19 1.283(5) . ?
F4 C20 1.278(6) . ?
F5 C20 1.284(5) . ?
F6 C20 1.274(5) . ?
F7 C13 1.302(5) . ?
F8 C13 1.344(5) . ?
F9 C13 1.314(5) . ?
F10 C22 1.322(4) . ?
F11 C22 1.316(5) . ?
F12 C22 1.317(5) . ?
O4 C17 1.239(3) . ?
O3 C21 1.239(4) . ?
O5 C16 1.245(4) . ?
O6 C14 1.258(4) . ?
O1 N1 1.299(3) . ?
O2 N2 1.263(3) . ?
N4 N3 1.360(3) . ?
N4 C12 1.368(3) . ?
N4 C9 1.371(3) . ?
N6 C10 1.316(4) . ?
N6 C9 1.338(3) . ?
N5 C9 1.330(3) . ?
N5 C8 1.353(3) . ?
N3 C8 1.327(3) . ?
N1 C7 1.332(3) . ?
N1 C3 1.502(4) . ?
N2 C7 1.343(4) . ?
N2 C6 1.506(4) . ?
C19 C17 1.528(5) . ?
C19 F3A 1.207(14) . ?
C19 F2A 1.201(10) . ?
C19 F1A 1.444(12) . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C21 1.385(5) . ?
C21 C20 1.531(5) . ?
C22 C16 1.526(5) . ?
C16 C15 1.405(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(5) . ?
C14 C13 1.540(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.420(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.349(4) . ?
C12 H12 0.9500 . ?
C8 C7 1.459(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.534(6) . ?
C3 C1 1.520(5) . ?
C3 C6 1.563(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.515(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C6 1.513(6) . ?
Cl1 C23 1.644(6) . ?
Cl2 C23 1.718(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 Cl3 1.479(9) . ?
C23 Cl4 1.821(9) . ?

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
O4 Mn1 O5 93.16(9) . . ?
O4 Mn1 O6 175.78(9) . . ?
O4 Mn1 O1 96.59(9) . . ?
O4 Mn1 N5 94.16(8) . . ?
O3 Mn1 O4 83.19(8) . . ?
O3 Mn1 O5 101.67(9) . . ?
O3 Mn1 O6 95.42(9) . . ?
O3 Mn1 O1 86.58(9) . . ?
O3 Mn1 N5 165.89(9) . . ?
O5 Mn1 O1 167.93(8) . . ?
O5 Mn1 N5 92.29(8) . . ?
O6 Mn1 O5 83.21(9) . . ?
O6 Mn1 O1 87.28(9) . . ?
O6 Mn1 N5 88.15(8) . . ?
O1 Mn1 N5 79.95(8) . . ?
C17 O4 Mn1 128.2(2) . . ?
C21 O3 Mn1 127.8(2) . . ?
C16 O5 Mn1 126.1(2) . . ?
C14 O6 Mn1 125.0(2) . . ?
N1 O1 Mn1 120.15(17) . . ?
N3 N4 C12 127.2(2) . . ?
N3 N4 C9 111.0(2) . . ?
C12 N4 C9 121.7(2) . . ?
C10 N6 C9 115.5(2) . . ?
C9 N5 Mn1 131.56(17) . . ?
C9 N5 C8 103.2(2) . . ?
C8 N5 Mn1 125.05(17) . . ?
C8 N3 N4 100.9(2) . . ?
O1 N1 C7 126.4(2) . . ?
O1 N1 C3 120.5(2) . . ?
C7 N1 C3 113.0(2) . . ?
O2 N2 C7 126.5(2) . . ?
O2 N2 C6 121.7(2) . . ?
C7 N2 C6 111.7(2) . . ?
F1 C19 F2 103.7(6) . . ?
F1 C19 F3 113.0(5) . . ?
F1 C19 C17 113.0(4) . . ?
F2 C19 C17 110.1(4) . . ?
F3 C19 F2 100.9(6) . . ?
F3 C19 C17 114.8(4) . . ?
F3A C19 C17 114.6(7) . . ?
F3A C19 F1A 104.6(12) . . ?
F2A C19 C17 115.3(6) . . ?
F2A C19 F3A 109.6(12) . . ?
F2A C19 F1A 102.6(11) . . ?
F1A C19 C17 109.0(6) . . ?
O4 C17 C19 114.2(3) . . ?
O4 C17 C18 128.0(3) . . ?
C18 C17 C19 117.7(3) . . ?
C17 C18 H18 118.8 . . ?
C21 C18 C17 122.3(3) . . ?
C21 C18 H18 118.8 . . ?
O3 C21 C18 128.6(3) . . ?
O3 C21 C20 113.2(3) . . ?
C18 C21 C20 118.2(3) . . ?
F4 C20 F5 107.1(5) . . ?
F4 C20 C21 111.9(3) . . ?
F5 C20 C21 114.3(4) . . ?
F6 C20 F4 104.6(5) . . ?
F6 C20 F5 106.0(4) . . ?
F6 C20 C21 112.1(3) . . ?
F10 C22 C16 113.6(3) . . ?
F11 C22 F10 106.1(3) . . ?
F11 C22 F12 107.6(4) . . ?
F11 C22 C16 110.4(3) . . ?
F12 C22 F10 106.1(3) . . ?
F12 C22 C16 112.7(3) . . ?
O5 C16 C22 115.9(3) . . ?
O5 C16 C15 127.9(3) . . ?
C15 C16 C22 116.2(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 H15 119.1 . . ?
O6 C14 C15 129.5(3) . . ?
O6 C14 C13 112.4(3) . . ?
C15 C14 C13 118.1(3) . . ?
F7 C13 F8 108.3(4) . . ?
F7 C13 F9 108.3(4) . . ?
F7 C13 C14 111.1(3) . . ?
F8 C13 C14 113.2(4) . . ?
F9 C13 F8 104.6(3) . . ?
F9 C13 C14 111.2(3) . . ?
N6 C10 H10 118.1 . . ?
N6 C10 C11 123.8(3) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
N4 C12 H12 122.0 . . ?
C11 C12 N4 116.0(2) . . ?
C11 C12 H12 122.0 . . ?
N6 C9 N4 123.2(2) . . ?
N5 C9 N4 108.4(2) . . ?
N5 C9 N6 128.4(2) . . ?
N5 C8 C7 121.6(2) . . ?
N3 C8 N5 116.5(2) . . ?
N3 C8 C7 121.9(2) . . ?
N1 C7 N2 110.1(2) . . ?
N1 C7 C8 124.4(2) . . ?
N2 C7 C8 125.4(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C2 105.8(3) . . ?
N1 C3 C1 108.4(3) . . ?
N1 C3 C6 101.2(2) . . ?
C2 C3 C6 113.5(3) . . ?
C1 C3 C2 111.6(4) . . ?
C1 C3 C6 115.1(3) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
N2 C6 C3 101.9(2) . . ?
N2 C6 C5 108.4(3) . . ?
N2 C6 C4 105.2(3) . . ?
C5 C6 C3 115.3(3) . . ?
C4 C6 C3 114.8(3) . . ?
C4 C6 C5 110.2(4) . . ?
Cl1 C23 Cl2 118.9(4) . . ?
Cl1 C23 H23A 107.6 . . ?
Cl1 C23 H23B 107.6 . . ?
Cl2 C23 H23A 107.6 . . ?
Cl2 C23 H23B 107.6 . . ?
H23A C23 H23B 107.0 . . ?
H23C C23 H23D 106.9 . . ?
Cl3 C23 H23C 107.3 . . ?
Cl3 C23 H23D 107.3 . . ?
Cl3 C23 Cl4 120.2(6) . . ?
Cl4 C23 H23C 107.3 . . ?
Cl4 C23 H23D 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O4 C17 C19 -169.8(2) . . . . ?
Mn1 O4 C17 C18 10.6(5) . . . . ?
Mn1 O3 C21 C18 -9.5(5) . . . . ?
Mn1 O3 C21 C20 170.3(2) . . . . ?
Mn1 O5 C16 C22 159.1(2) . . . . ?
Mn1 O5 C16 C15 -18.4(4) . . . . ?
Mn1 O6 C14 C15 19.5(5) . . . . ?
Mn1 O6 C14 C13 -161.1(2) . . . . ?
Mn1 O1 N1 C7 -44.2(4) . . . . ?
Mn1 O1 N1 C3 131.6(3) . . . . ?
Mn1 N5 C9 N4 175.57(17) . . . . ?
Mn1 N5 C9 N6 -4.1(4) . . . . ?
Mn1 N5 C8 N3 -176.01(18) . . . . ?
Mn1 N5 C8 C7 3.8(4) . . . . ?
F1 C19 C17 O4 -66.7(7) . . . . ?
F1 C19 C17 C18 112.9(7) . . . . ?
F2 C19 C17 O4 48.7(6) . . . . ?
F2 C19 C17 C18 -131.6(6) . . . . ?
F3 C19 C17 O4 161.7(6) . . . . ?
F3 C19 C17 C18 -18.6(7) . . . . ?
F10 C22 C16 O5 139.0(3) . . . . ?
F10 C22 C16 C15 -43.2(4) . . . . ?
F11 C22 C16 O5 -102.0(4) . . . . ?
F11 C22 C16 C15 75.8(4) . . . . ?
F12 C22 C16 O5 18.3(4) . . . . ?
F12 C22 C16 C15 -163.9(3) . . . . ?
O4 C17 C18 C21 -0.3(6) . . . . ?
O3 C21 C20 F4 -50.8(6) . . . . ?
O3 C21 C20 F5 -172.9(4) . . . . ?
O3 C21 C20 F6 66.4(5) . . . . ?
O5 C16 C15 C14 0.6(5) . . . . ?
O6 C14 C13 F7 -74.3(5) . . . . ?
O6 C14 C13 F8 163.7(3) . . . . ?
O6 C14 C13 F9 46.3(4) . . . . ?
O1 N1 C7 N2 178.5(3) . . . . ?
O1 N1 C7 C8 -0.8(5) . . . . ?
O1 N1 C3 C2 -68.2(4) . . . . ?
O1 N1 C3 C1 51.7(4) . . . . ?
O1 N1 C3 C6 173.2(3) . . . . ?
O2 N2 C7 N1 -176.8(3) . . . . ?
O2 N2 C7 C8 2.5(5) . . . . ?
O2 N2 C6 C3 170.6(3) . . . . ?
O2 N2 C6 C5 48.6(4) . . . . ?
O2 N2 C6 C4 -69.4(4) . . . . ?
N4 N3 C8 N5 0.2(3) . . . . ?
N4 N3 C8 C7 -179.6(2) . . . . ?
N6 C10 C11 C12 0.2(5) . . . . ?
N5 C8 C7 N1 22.7(4) . . . . ?
N5 C8 C7 N2 -156.4(3) . . . . ?
N3 N4 C12 C11 -179.1(3) . . . . ?
N3 N4 C9 N6 179.5(3) . . . . ?
N3 N4 C9 N5 -0.2(3) . . . . ?
N3 C8 C7 N1 -157.5(3) . . . . ?
N3 C8 C7 N2 23.3(4) . . . . ?
N1 C3 C6 N2 13.3(3) . . . . ?
N1 C3 C6 C5 130.4(3) . . . . ?
N1 C3 C6 C4 -99.9(3) . . . . ?
C19 C17 C18 C21 -179.9(3) . . . . ?
C17 C18 C21 O3 -0.3(6) . . . . ?
C17 C18 C21 C20 179.9(3) . . . . ?
C18 C21 C20 F4 129.0(5) . . . . ?
C18 C21 C20 F5 6.9(6) . . . . ?
C18 C21 C20 F6 -113.8(5) . . . . ?
C22 C16 C15 C14 -176.9(3) . . . . ?
C16 C15 C14 O6 -1.3(6) . . . . ?
C16 C15 C14 C13 179.3(3) . . . . ?
C15 C14 C13 F7 105.2(5) . . . . ?
C15 C14 C13 F8 -16.8(5) . . . . ?
C15 C14 C13 F9 -134.2(4) . . . . ?
C10 N6 C9 N4 -0.4(4) . . . . ?
C10 N6 C9 N5 179.2(3) . . . . ?
C10 C11 C12 N4 0.2(4) . . . . ?
C12 N4 N3 C8 178.5(3) . . . . ?
C12 N4 C9 N6 0.9(4) . . . . ?
C12 N4 C9 N5 -178.8(2) . . . . ?
C9 N4 N3 C8 0.0(3) . . . . ?
C9 N4 C12 C11 -0.8(4) . . . . ?
C9 N6 C10 C11 -0.1(5) . . . . ?
C9 N5 C8 N3 -0.3(3) . . . . ?
C9 N5 C8 C7 179.5(3) . . . . ?
C8 N5 C9 N4 0.3(3) . . . . ?
C8 N5 C9 N6 -179.4(3) . . . . ?
C7 N1 C3 C2 108.1(3) . . . . ?
C7 N1 C3 C1 -132.0(3) . . . . ?
C7 N1 C3 C6 -10.5(4) . . . . ?
C7 N2 C6 C3 -13.5(4) . . . . ?
C7 N2 C6 C5 -135.5(3) . . . . ?
C7 N2 C6 C4 106.6(3) . . . . ?
C2 C3 C6 N2 -99.7(3) . . . . ?
C2 C3 C6 C5 17.5(4) . . . . ?
C2 C3 C6 C4 147.2(3) . . . . ?
C3 N1 C7 N2 2.4(4) . . . . ?
C3 N1 C7 C8 -176.8(3) . . . . ?
C1 C3 C6 N2 129.9(4) . . . . ?
C1 C3 C6 C5 -112.9(4) . . . . ?
C1 C3 C6 C4 16.8(5) . . . . ?
C6 N2 C7 N1 7.6(4) . . . . ?
C6 N2 C7 C8 -173.2(3) . . . . ?
F3A C19 C17 O4 113.9(14) . . . . ?
F3A C19 C17 C18 -66.5(14) . . . . ?
F2A C19 C17 O4 -14.7(13) . . . . ?
F2A C19 C17 C18 164.9(12) . . . . ?
F1A C19 C17 O4 -129.4(10) . . . . ?
F1A C19 C17 C18 50.2(10) . . . . ?

_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_1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2259186'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H38 Co N12 O6), 4(Cl O4), 4(C H4 O)'
_chemical_formula_sum            'C56 H92 Cl4 Co2 N24 O32'
_chemical_formula_weight         1873.19
_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                   18.7524(10)
_cell_length_b                   18.2753(10)
_cell_length_c                   12.4972(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.946(2)
_cell_angle_gamma                90
_cell_volume                     4096.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38308
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7736
_reflns_number_total             9400
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0434
_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)+(0.0599P)²+3.8609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
O8 \\sim O01K: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C14 \\sim C13: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O01K) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(O01K)=Sof(H01K)=Sof(C13)=Sof(H13a)=Sof(H13b)=Sof(H13c)=1-FVAR(1)
 Sof(O8)=Sof(H8)=Sof(C14)=Sof(H14a)=Sof(H14b)=Sof(H14c)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C26(H26), C11(H11), C24(H24), C25(H25)
4.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C2(H2a,H2b,H2c), C5(H5a,H5b,H5c), C1(H1a,H1b,H1c),
 C01F(H01d,H01e,H01f), C19(H19a,H19b,H19c), C15(H15a,H15b,H15c), C18(H18a,H18b,
 H18c), C4(H4a,H4b,H4c), C01L(H01a,H01b,H01c), C01O(H01g,H01h,H01i), C13(H13a,
 H13b,H13c), C14(H14a,H14b,H14c)
4.c Idealised tetrahedral OH refined as rotating group:
 O11(H11a), O3(H3), O01K(H01K), O12(H12a), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_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 0.000000 0.500000 0.500000 0.02297(10) Uani 1 2 d S . P . .
Co2 Co 0.500000 0.500000 0.500000 0.02375(10) Uani 1 2 d S . P . .
Cl03 Cl 0.12629(3) 0.67164(3) 0.77924(5) 0.03688(14) Uani 1 1 d . . . . .
Cl04 Cl 0.62692(3) 0.86253(4) 0.43600(5) 0.04051(15) Uani 1 1 d . . . . .
O10 O 0.60838(9) 0.47796(9) 0.58574(12) 0.0295(3) Uani 1 1 d . . . . .
O1 O 0.06363(9) 0.41144(9) 0.50171(12) 0.0293(3) Uani 1 1 d . . . . .
O11 O 0.52461(10) 0.61073(9) 0.49676(13) 0.0347(4) Uani 1 1 d . . . . .
H11A H 0.540259 0.628812 0.446031 0.052 Uiso 1 1 calc R U . . .
O3 O 0.09131(10) 0.57016(10) 0.50344(14) 0.0358(4) Uani 1 1 d . . . . .
H3 H 0.112257 0.581263 0.570488 0.054 Uiso 1 1 calc R U . . .
N1 N 0.10544(10) 0.40533(10) 0.43668(14) 0.0248(4) Uani 1 1 d . . . . .
N5 N -0.02214(10) 0.49898(10) 0.32488(14) 0.0254(4) Uani 1 1 d . . . . .
N11 N 0.48075(10) 0.50542(10) 0.66092(14) 0.0263(4) Uani 1 1 d . . . . .
N12 N 0.62627(10) 0.43654(10) 0.67391(14) 0.0259(4) Uani 1 1 d . . . . .
N4 N -0.05569(10) 0.52051(10) 0.14429(13) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.15623(10) 0.42870(12) 0.19866(13) 0.0427(4) Uani 1 1 d . . . . .
O9 O 0.61337(11) 0.36974(11) 0.92216(14) 0.0447(5) Uani 1 1 d . . . . .
N9 N 0.44522(10) 0.52425(10) 0.81170(14) 0.0256(4) Uani 1 1 d . . . . .
N7 N 0.63087(11) 0.38809(11) 0.83591(15) 0.0308(4) Uani 1 1 d . . . . .
N3 N 0.01057(10) 0.48535(11) 0.16402(14) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.14806(10) 0.41067(11) 0.29164(14) 0.0289(4) Uani 1 1 d . . . . .
N8 N 0.50884(11) 0.48488(10) 0.84875(15) 0.0276(4) Uani 1 1 d . . . . .
N6 N -0.14052(11) 0.55831(12) 0.24239(15) 0.0328(4) Uani 1 1 d . . . . .
N10 N 0.36678(11) 0.57298(12) 0.64178(15) 0.0326(4) Uani 1 1 d . . . . .
O00N O 0.55279(12) 0.84043(13) 0.3758(2) 0.0604(6) Uani 1 1 d . . . . .
C7 C 0.09256(11) 0.43213(12) 0.33320(16) 0.0244(4) Uani 1 1 d . . . . .
C8 C 0.02731(12) 0.47356(12) 0.27316(16) 0.0234(4) Uani 1 1 d . . . . .
C9 C -0.07620(12) 0.52818(12) 0.24039(16) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.52755(12) 0.47540(12) 0.75561(17) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.42774(12) 0.53622(12) 0.69850(17) 0.0263(4) Uani 1 1 d . . . . .
C12 C -0.09997(13) 0.54358(13) 0.04332(17) 0.0298(5) Uani 1 1 d . . . . .
H12 H -0.085668 0.538249 -0.023204 0.036 Uiso 1 1 calc R U . . .
O7 O 0.04837(13) 0.68231(15) 0.7279(3) 0.0807(8) Uani 1 1 d . . . . .
C21 C 0.59321(12) 0.43456(12) 0.75471(16) 0.0258(4) Uani 1 1 d . . . . .
C17 C 0.68580(13) 0.37899(13) 0.69006(18) 0.0299(5) Uani 1 1 d . . . . .
O5 O 0.15770(14) 0.64469(19) 0.6968(2) 0.0905(10) Uani 1 1 d . . . . .
C6 C 0.19600(13) 0.35309(14) 0.36551(19) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.18091(12) 0.37056(13) 0.47810(18) 0.0293(5) Uani 1 1 d . . . . .
C20 C 0.70380(13) 0.36626(14) 0.81745(19) 0.0340(5) Uani 1 1 d . . . . .
C10 C -0.18371(13) 0.58051(14) 0.14406(18) 0.0341(5) Uani 1 1 d . . . . .
H10 H -0.230293 0.601972 0.141675 0.041 Uiso 1 1 calc R U . . .
O6 O 0.16316(17) 0.73630(15) 0.8244(3) 0.0848(9) Uani 1 1 d . . . . .
C26 C 0.40311(14) 0.54993(14) 0.87515(19) 0.0341(5) Uani 1 1 d . . . . .
H26 H 0.416623 0.542939 0.953852 0.041 Uiso 1 1 calc R U . . .
O014 O 0.62595(17) 0.90065(18) 0.5330(2) 0.0861(9) Uani 1 1 d . . . . .
C11 C -0.16565(13) 0.57462(14) 0.04298(18) 0.0336(5) Uani 1 1 d . . . . .
H11 H -0.199047 0.592159 -0.024755 0.040 Uiso 1 1 calc R U . . .
O016 O 0.65362(15) 0.91023(17) 0.3670(3) 0.0837(8) Uani 1 1 d . . . . .
O017 O 0.67336(15) 0.80076(15) 0.4644(3) 0.0946(10) Uani 1 1 d . . . . .
C24 C 0.32424(14) 0.59605(14) 0.7027(2) 0.0361(5) Uani 1 1 d . . . . .
H24 H 0.279521 0.621053 0.665159 0.043 Uiso 1 1 calc R U . . .
C25 C 0.34030(15) 0.58631(15) 0.8186(2) 0.0388(6) Uani 1 1 d . . . . .
H25 H 0.307487 0.605023 0.857256 0.047 Uiso 1 1 calc R U . . .
C16 C 0.64949(16) 0.31336(15) 0.6196(2) 0.0423(6) Uani 1 1 d . . . . .
H16A H 0.685711 0.273383 0.630105 0.063 Uiso 1 1 calc R U . . .
H16B H 0.632984 0.327391 0.540468 0.063 Uiso 1 1 calc R U . . .
H16C H 0.606461 0.297166 0.642865 0.063 Uiso 1 1 calc R U . . .
C2 C 0.17665(16) 0.30489(16) 0.5503(2) 0.0453(7) Uani 1 1 d . . . . .
H2A H 0.137290 0.271739 0.508396 0.068 Uiso 1 1 calc R U . . .
H2B H 0.165337 0.321392 0.618158 0.068 Uiso 1 1 calc R U . . .
H2C H 0.224554 0.279113 0.570907 0.068 Uiso 1 1 calc R U . . .
C5 C 0.27633(15) 0.36196(19) 0.3652(2) 0.0492(7) Uani 1 1 d . . . . .
H5A H 0.294145 0.410808 0.392794 0.074 Uiso 1 1 calc R U . . .
H5B H 0.279496 0.356005 0.288748 0.074 Uiso 1 1 calc R U . . .
H5C H 0.307259 0.324816 0.413717 0.074 Uiso 1 1 calc R U . . .
C1 C 0.23228(14) 0.42913(16) 0.5471(2) 0.0413(6) Uani 1 1 d . . . . .
H1A H 0.282444 0.408837 0.578266 0.062 Uiso 1 1 calc R U . . .
H1B H 0.212970 0.445115 0.608209 0.062 Uiso 1 1 calc R U . . .
H1C H 0.234394 0.471023 0.499185 0.062 Uiso 1 1 calc R U . . .
O4 O 0.13464(19) 0.61773(17) 0.8613(2) 0.0982(11) Uani 1 1 d . . . . .
C01F C 0.53307(16) 0.66303(16) 0.5849(2) 0.0439(6) Uani 1 1 d . . . . .
H01D H 0.550720 0.709523 0.562857 0.066 Uiso 1 1 calc R U . . .
H01E H 0.569353 0.644761 0.652944 0.066 Uiso 1 1 calc R U . . .
H01F H 0.484923 0.670610 0.599200 0.066 Uiso 1 1 calc R U . . .
C19 C 0.72250(18) 0.28851(16) 0.8567(2) 0.0482(7) Uani 1 1 d . . . . .
H19A H 0.680579 0.256415 0.820307 0.072 Uiso 1 1 calc R U . . .
H19B H 0.732003 0.286121 0.937996 0.072 Uiso 1 1 calc R U . . .
H19C H 0.767050 0.272551 0.837247 0.072 Uiso 1 1 calc R U . . .
C15 C 0.75012(14) 0.40721(16) 0.6515(2) 0.0414(6) Uani 1 1 d . . . . .
H15A H 0.767999 0.453545 0.689364 0.062 Uiso 1 1 calc R U . . .
H15B H 0.733336 0.415093 0.570470 0.062 Uiso 1 1 calc R U . . .
H15C H 0.790663 0.371275 0.669849 0.062 Uiso 1 1 calc R U . . .
C18 C 0.76120(16) 0.42016(18) 0.8865(2) 0.0496(7) Uani 1 1 d . . . . .
H18A H 0.810819 0.407181 0.881493 0.074 Uiso 1 1 calc R U . . .
H18B H 0.761091 0.418073 0.964861 0.074 Uiso 1 1 calc R U . . .
H18C H 0.748509 0.469809 0.857632 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1640(2) 0.28046(16) 0.3155(3) 0.0542(8) Uani 1 1 d . . . . .
H4A H 0.193627 0.240453 0.358748 0.081 Uiso 1 1 calc R U . . .
H4B H 0.165252 0.277646 0.237797 0.081 Uiso 1 1 calc R U . . .
H4C H 0.112308 0.276271 0.317690 0.081 Uiso 1 1 calc R U . . .
O01K O 0.5377(3) 0.6888(2) 0.3254(3) 0.0550(13) Uani 0.634(8) 1 d . U P A 2
H01K H 0.543335 0.732420 0.347604 0.082 Uiso 0.634(8) 1 calc R U P A 2
C01L C 0.0810(2) 0.63524(18) 0.4352(3) 0.0600(8) Uani 1 1 d . . . . .
H01A H 0.070994 0.621368 0.356504 0.090 Uiso 1 1 calc R U . . .
H01B H 0.126186 0.665263 0.458115 0.090 Uiso 1 1 calc R U . . .
H01C H 0.038706 0.663290 0.444812 0.090 Uiso 1 1 calc R U . . .
O12 O 0.0030(3) 0.8258(3) 0.6352(4) 0.1510(19) Uani 1 1 d . . . . .
H12A H 0.020410 0.789300 0.675143 0.227 Uiso 1 1 calc R U . . .
C01O C 0.0304(3) 0.8270(3) 0.5410(5) 0.1040(17) Uani 1 1 d . . . . .
H01G H -0.006087 0.804115 0.477193 0.156 Uiso 1 1 calc R U . . .
H01H H 0.077479 0.799847 0.558143 0.156 Uiso 1 1 calc R U . . .
H01I H 0.038819 0.877718 0.522495 0.156 Uiso 1 1 calc R U . . .
O8 O 0.5930(6) 0.6726(4) 0.3607(6) 0.064(2) Uani 0.366(8) 1 d . U P A 1
H8 H 0.622202 0.705773 0.393566 0.096 Uiso 0.366(8) 1 calc R U P A 1
C13 C 0.5788(9) 0.6765(11) 0.2504(18) 0.056(3) Uani 0.634(8) 1 d . U P A 2
H13A H 0.544887 0.672659 0.174366 0.083 Uiso 0.634(8) 1 calc R U P A 2
H13B H 0.607040 0.630829 0.270088 0.083 Uiso 0.634(8) 1 calc R U P A 2
H13C H 0.613403 0.717227 0.254118 0.083 Uiso 0.634(8) 1 calc R U P A 2
C14 C 0.5962(19) 0.666(2) 0.255(3) 0.056(3) Uani 0.366(8) 1 d . U P A 1
H14A H 0.547809 0.679719 0.202833 0.084 Uiso 0.366(8) 1 calc R U P A 1
H14B H 0.608156 0.615712 0.240804 0.084 Uiso 0.366(8) 1 calc R U P A 1
H14C H 0.634794 0.699072 0.243716 0.084 Uiso 0.366(8) 1 calc R U 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 O1 2.0072(15) . ?
Co1 O1 2.0072(15) 3_566 ?
Co1 O3 2.1295(17) 3_566 ?
Co1 O3 2.1295(17) . ?
Co1 N5 2.1053(16) 3_566 ?
Co1 N5 2.1054(16) . ?
Co2 O10 2.0425(15) . ?
Co2 O10 2.0426(15) 3_666 ?
Co2 O11 2.0787(17) . ?
Co2 O11 2.0787(17) 3_666 ?
Co2 N11 2.1465(17) 3_666 ?
Co2 N11 2.1465(17) . ?
Cl03 O7 1.428(2) . ?
Cl03 O5 1.416(2) . ?
Cl03 O6 1.402(2) . ?
Cl03 O4 1.398(3) . ?
Cl04 O00N 1.432(2) . ?
Cl04 O014 1.403(3) . ?
Cl04 O016 1.416(3) . ?
Cl04 O017 1.407(2) . ?
O10 N12 1.298(2) . ?
O1 N1 1.288(2) . ?
O11 H11A 0.8400 . ?
O11 C01F 1.432(3) . ?
O3 H3 0.8400 . ?
O3 C01L 1.443(4) . ?
N1 C7 1.337(3) . ?
N1 C3 1.499(3) . ?
N5 C8 1.357(3) . ?
N5 C9 1.343(3) . ?
N11 C22 1.366(3) . ?
N11 C23 1.341(3) . ?
N12 C21 1.330(3) . ?
N12 C17 1.504(3) . ?
N4 N3 1.356(3) . ?
N4 C9 1.371(3) . ?
N4 C12 1.360(3) . ?
O2 N2 1.259(2) . ?
O9 N7 1.260(2) . ?
N9 N8 1.354(3) . ?
N9 C23 1.373(3) . ?
N9 C26 1.356(3) . ?
N7 C21 1.354(3) . ?
N7 C20 1.506(3) . ?
N3 C8 1.325(3) . ?
N2 C7 1.350(3) . ?
N2 C6 1.511(3) . ?
N8 C22 1.321(3) . ?
N6 C9 1.333(3) . ?
N6 C10 1.323(3) . ?
N10 C23 1.337(3) . ?
N10 C24 1.322(3) . ?
C7 C8 1.449(3) . ?
C22 C21 1.443(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.355(3) . ?
C17 C20 1.546(3) . ?
C17 C16 1.526(3) . ?
C17 C15 1.514(3) . ?
C6 C3 1.547(3) . ?
C6 C5 1.516(3) . ?
C6 C4 1.515(4) . ?
C3 C2 1.517(3) . ?
C3 C1 1.528(4) . ?
C20 C19 1.511(3) . ?
C20 C18 1.527(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.358(3) . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.403(3) . ?
C25 H25 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01F H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O01K H01K 0.8400 . ?
O01K C13 1.40(2) . ?
C01L H01A 0.9800 . ?
C01L H01B 0.9800 . ?
C01L H01C 0.9800 . ?
O12 H12A 0.8400 . ?
O12 C01O 1.415(6) . ?
C01O H01G 0.9800 . ?
C01O H01H 0.9800 . ?
C01O H01I 0.9800 . ?
O8 H8 0.8400 . ?
O8 C14 1.35(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O1 Co1 O1 180.00(8) . 3_566 ?
O1 Co1 O3 89.23(7) 3_566 . ?
O1 Co1 O3 89.23(7) . 3_566 ?
O1 Co1 O3 90.77(7) . . ?
O1 Co1 O3 90.77(7) 3_566 3_566 ?
O1 Co1 N5 93.42(6) . 3_566 ?
O1 Co1 N5 93.42(6) 3_566 . ?
O1 Co1 N5 86.58(6) . . ?
O1 Co1 N5 86.58(6) 3_566 3_566 ?
O3 Co1 O3 180.0 3_566 . ?
N5 Co1 O3 93.43(7) . 3_566 ?
N5 Co1 O3 93.43(7) 3_566 . ?
N5 Co1 O3 86.57(7) 3_566 3_566 ?
N5 Co1 O3 86.57(7) . . ?
N5 Co1 N5 180.0 3_566 . ?
O10 Co2 O10 180.0 . 3_666 ?
O10 Co2 O11 90.55(7) . . ?
O10 Co2 O11 89.45(7) 3_666 . ?
O10 Co2 O11 89.45(7) . 3_666 ?
O10 Co2 O11 90.55(7) 3_666 3_666 ?
O10 Co2 N11 93.96(6) 3_666 . ?
O10 Co2 N11 93.96(6) . 3_666 ?
O10 Co2 N11 86.04(6) 3_666 3_666 ?
O10 Co2 N11 86.04(6) . . ?
O11 Co2 O11 180.0 . 3_666 ?
O11 Co2 N11 85.86(7) 3_666 . ?
O11 Co2 N11 94.14(7) 3_666 3_666 ?
O11 Co2 N11 85.86(7) . 3_666 ?
O11 Co2 N11 94.14(7) . . ?
N11 Co2 N11 180.00(9) 3_666 . ?
O5 Cl03 O7 107.99(18) . . ?
O6 Cl03 O7 112.70(18) . . ?
O6 Cl03 O5 108.99(16) . . ?
O4 Cl03 O7 107.88(19) . . ?
O4 Cl03 O5 107.9(2) . . ?
O4 Cl03 O6 111.21(19) . . ?
O014 Cl04 O00N 109.82(17) . . ?
O014 Cl04 O016 108.4(2) . . ?
O014 Cl04 O017 110.09(19) . . ?
O016 Cl04 O00N 108.35(16) . . ?
O017 Cl04 O00N 109.93(16) . . ?
O017 Cl04 O016 110.2(2) . . ?
N12 O10 Co2 122.13(13) . . ?
N1 O1 Co1 122.17(13) . . ?
Co2 O11 H11A 121.7 . . ?
C01F O11 Co2 127.62(16) . . ?
C01F O11 H11A 109.5 . . ?
Co1 O3 H3 107.8 . . ?
C01L O3 Co1 121.03(18) . . ?
C01L O3 H3 109.5 . . ?
O1 N1 C7 127.35(18) . . ?
O1 N1 C3 120.40(16) . . ?
C7 N1 C3 112.05(17) . . ?
C8 N5 Co1 122.88(14) . . ?
C9 N5 Co1 133.53(15) . . ?
C9 N5 C8 103.03(16) . . ?
C22 N11 Co2 123.51(14) . . ?
C23 N11 Co2 133.78(14) . . ?
C23 N11 C22 102.70(17) . . ?
O10 N12 C21 126.73(18) . . ?
O10 N12 C17 121.32(17) . . ?
C21 N12 C17 111.78(17) . . ?
N3 N4 C9 111.43(16) . . ?
N3 N4 C12 126.52(18) . . ?
C12 N4 C9 121.99(19) . . ?
N8 N9 C23 111.04(17) . . ?
N8 N9 C26 126.11(18) . . ?
C26 N9 C23 122.85(19) . . ?
O9 N7 C21 126.82(19) . . ?
O9 N7 C20 122.35(18) . . ?
C21 N7 C20 110.49(18) . . ?
C8 N3 N4 101.17(16) . . ?
O2 N2 C7 126.42(19) . . ?
O2 N2 C6 122.36(18) . . ?
C7 N2 C6 110.81(17) . . ?
C22 N8 N9 101.66(17) . . ?
C10 N6 C9 114.93(19) . . ?
C24 N10 C23 114.91(19) . . ?
N1 C7 N2 108.87(18) . . ?
N1 C7 C8 125.42(18) . . ?
N2 C7 C8 125.61(18) . . ?
N5 C8 C7 121.55(17) . . ?
N3 C8 N5 116.41(18) . . ?
N3 C8 C7 121.94(18) . . ?
N5 C9 N4 107.93(18) . . ?
N6 C9 N5 129.00(19) . . ?
N6 C9 N4 123.05(18) . . ?
N11 C22 C21 122.36(18) . . ?
N8 C22 N11 116.23(19) . . ?
N8 C22 C21 121.40(19) . . ?
N11 C23 N9 108.37(18) . . ?
N10 C23 N11 129.18(19) . . ?
N10 C23 N9 122.46(19) . . ?
N4 C12 H12 121.9 . . ?
C11 C12 N4 116.20(19) . . ?
C11 C12 H12 121.9 . . ?
N12 C21 N7 109.24(18) . . ?
N12 C21 C22 125.41(19) . . ?
N7 C21 C22 125.36(19) . . ?
N12 C17 C20 100.04(17) . . ?
N12 C17 C16 106.46(18) . . ?
N12 C17 C15 110.38(19) . . ?
C16 C17 C20 113.8(2) . . ?
C15 C17 C20 115.1(2) . . ?
C15 C17 C16 110.3(2) . . ?
N2 C6 C3 100.26(17) . . ?
N2 C6 C5 109.8(2) . . ?
N2 C6 C4 105.3(2) . . ?
C5 C6 C3 115.2(2) . . ?
C4 C6 C3 113.6(2) . . ?
C4 C6 C5 111.6(2) . . ?
N1 C3 C6 100.25(16) . . ?
N1 C3 C2 109.41(19) . . ?
N1 C3 C1 105.93(19) . . ?
C2 C3 C6 115.6(2) . . ?
C2 C3 C1 110.6(2) . . ?
C1 C3 C6 113.9(2) . . ?
N7 C20 C17 100.51(17) . . ?
N7 C20 C19 109.6(2) . . ?
N7 C20 C18 105.3(2) . . ?
C19 C20 C17 115.9(2) . . ?
C19 C20 C18 111.4(2) . . ?
C18 C20 C17 113.1(2) . . ?
N6 C10 H10 117.7 . . ?
N6 C10 C11 124.7(2) . . ?
C11 C10 H10 117.7 . . ?
N9 C26 H26 122.3 . . ?
N9 C26 C25 115.5(2) . . ?
C25 C26 H26 122.3 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N10 C24 H24 117.6 . . ?
N10 C24 C25 124.8(2) . . ?
C25 C24 H24 117.6 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O11 C01F H01D 109.5 . . ?
O11 C01F H01E 109.5 . . ?
O11 C01F H01F 109.5 . . ?
H01D C01F H01E 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01E C01F H01F 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 O01K H01K 109.5 . . ?
O3 C01L H01A 109.5 . . ?
O3 C01L H01B 109.5 . . ?
O3 C01L H01C 109.5 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
C01O O12 H12A 109.5 . . ?
O12 C01O H01G 109.5 . . ?
O12 C01O H01H 109.5 . . ?
O12 C01O H01I 109.5 . . ?
H01G C01O H01H 109.5 . . ?
H01G C01O H01I 109.5 . . ?
H01H C01O H01I 109.5 . . ?
C14 O8 H8 109.5 . . ?
O01K C13 H13A 109.5 . . ?
O01K C13 H13B 109.5 . . ?
O01K C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 N1 C7 -32.4(3) . . . . ?
Co1 O1 N1 C3 141.89(16) . . . . ?
Co1 N5 C8 N3 -170.99(15) . . . . ?
Co1 N5 C8 C7 12.5(3) . . . . ?
Co1 N5 C9 N4 169.78(15) . . . . ?
Co1 N5 C9 N6 -11.9(4) . . . . ?
Co2 O10 N12 C21 -39.1(3) . . . . ?
Co2 O10 N12 C17 135.74(17) . . . . ?
Co2 N11 C22 N8 178.47(15) . . . . ?
Co2 N11 C22 C21 -2.5(3) . . . . ?
Co2 N11 C23 N9 -177.91(15) . . . . ?
Co2 N11 C23 N10 2.2(4) . . . . ?
O10 N12 C21 N7 -175.9(2) . . . . ?
O10 N12 C21 C22 4.2(4) . . . . ?
O10 N12 C17 C20 161.25(19) . . . . ?
O10 N12 C17 C16 -80.1(2) . . . . ?
O10 N12 C17 C15 39.6(3) . . . . ?
O1 N1 C7 N2 -177.0(2) . . . . ?
O1 N1 C7 C8 -0.5(4) . . . . ?
O1 N1 C3 C6 162.14(19) . . . . ?
O1 N1 C3 C2 40.1(3) . . . . ?
O1 N1 C3 C1 -79.1(2) . . . . ?
N1 C7 C8 N5 10.6(3) . . . . ?
N1 C7 C8 N3 -165.7(2) . . . . ?
N11 C22 C21 N12 18.0(4) . . . . ?
N11 C22 C21 N7 -161.9(2) . . . . ?
N12 C17 C20 N7 26.2(2) . . . . ?
N12 C17 C20 C19 144.2(2) . . . . ?
N12 C17 C20 C18 -85.6(2) . . . . ?
N4 N3 C8 N5 -0.8(3) . . . . ?
N4 N3 C8 C7 175.8(2) . . . . ?
N4 C12 C11 C10 -0.4(4) . . . . ?
O2 N2 C7 N1 -176.2(2) . . . . ?
O2 N2 C7 C8 7.3(4) . . . . ?
O2 N2 C6 C3 162.7(2) . . . . ?
O2 N2 C6 C5 41.0(3) . . . . ?
O2 N2 C6 C4 -79.2(3) . . . . ?
O9 N7 C21 N12 -176.0(2) . . . . ?
O9 N7 C21 C22 3.9(4) . . . . ?
O9 N7 C20 C17 162.1(2) . . . . ?
O9 N7 C20 C19 39.6(3) . . . . ?
O9 N7 C20 C18 -80.3(3) . . . . ?
N9 N8 C22 N11 -0.2(3) . . . . ?
N9 N8 C22 C21 -179.3(2) . . . . ?
N9 C26 C25 C24 -1.3(4) . . . . ?
N3 N4 C9 N5 1.2(3) . . . . ?
N3 N4 C9 N6 -177.2(2) . . . . ?
N3 N4 C12 C11 177.0(2) . . . . ?
N2 C7 C8 N5 -173.4(2) . . . . ?
N2 C7 C8 N3 10.2(3) . . . . ?
N2 C6 C3 N1 25.9(2) . . . . ?
N2 C6 C3 C2 143.4(2) . . . . ?
N2 C6 C3 C1 -86.8(2) . . . . ?
N8 N9 C23 N11 -0.9(3) . . . . ?
N8 N9 C23 N10 179.1(2) . . . . ?
N8 N9 C26 C25 -178.1(2) . . . . ?
N8 C22 C21 N12 -163.0(2) . . . . ?
N8 C22 C21 N7 17.1(4) . . . . ?
N6 C10 C11 C12 0.7(4) . . . . ?
N10 C24 C25 C26 -1.0(4) . . . . ?
C7 N1 C3 C6 -22.7(2) . . . . ?
C7 N1 C3 C2 -144.7(2) . . . . ?
C7 N1 C3 C1 96.0(2) . . . . ?
C7 N2 C6 C3 -24.2(2) . . . . ?
C7 N2 C6 C5 -145.8(2) . . . . ?
C7 N2 C6 C4 93.9(2) . . . . ?
C8 N5 C9 N4 -1.5(2) . . . . ?
C8 N5 C9 N6 176.8(2) . . . . ?
C9 N5 C8 N3 1.5(3) . . . . ?
C9 N5 C8 C7 -175.1(2) . . . . ?
C9 N4 N3 C8 -0.3(2) . . . . ?
C9 N4 C12 C11 0.0(3) . . . . ?
C9 N6 C10 C11 -0.5(4) . . . . ?
C22 N11 C23 N9 0.7(2) . . . . ?
C22 N11 C23 N10 -179.2(2) . . . . ?
C23 N11 C22 N8 -0.3(3) . . . . ?
C23 N11 C22 C21 178.8(2) . . . . ?
C23 N9 N8 C22 0.6(2) . . . . ?
C23 N9 C26 C25 2.4(4) . . . . ?
C23 N10 C24 C25 2.0(4) . . . . ?
C12 N4 N3 C8 -177.6(2) . . . . ?
C12 N4 C9 N5 178.6(2) . . . . ?
C12 N4 C9 N6 0.2(3) . . . . ?
C21 N12 C17 C20 -23.2(2) . . . . ?
C21 N12 C17 C16 95.4(2) . . . . ?
C21 N12 C17 C15 -144.9(2) . . . . ?
C21 N7 C20 C17 -24.2(2) . . . . ?
C21 N7 C20 C19 -146.7(2) . . . . ?
C21 N7 C20 C18 93.5(2) . . . . ?
C17 N12 C21 N7 8.9(3) . . . . ?
C17 N12 C21 C22 -171.0(2) . . . . ?
C6 N2 C7 N1 11.0(3) . . . . ?
C6 N2 C7 C8 -165.5(2) . . . . ?
C3 N1 C7 N2 8.3(3) . . . . ?
C3 N1 C7 C8 -175.2(2) . . . . ?
C20 N7 C21 N12 10.6(3) . . . . ?
C20 N7 C21 C22 -169.5(2) . . . . ?
C10 N6 C9 N5 -178.0(2) . . . . ?
C10 N6 C9 N4 0.0(3) . . . . ?
C26 N9 N8 C22 -178.9(2) . . . . ?
C26 N9 C23 N11 178.7(2) . . . . ?
C26 N9 C23 N10 -1.4(4) . . . . ?
C24 N10 C23 N11 179.1(2) . . . . ?
C24 N10 C23 N9 -0.8(3) . . . . ?
C16 C17 C20 N7 -86.9(2) . . . . ?
C16 C17 C20 C19 31.1(3) . . . . ?
C16 C17 C20 C18 161.3(2) . . . . ?
C5 C6 C3 N1 143.6(2) . . . . ?
C5 C6 C3 C2 -98.9(3) . . . . ?
C5 C6 C3 C1 30.9(3) . . . . ?
C15 C17 C20 N7 144.5(2) . . . . ?
C15 C17 C20 C19 -97.6(3) . . . . ?
C15 C17 C20 C18 32.7(3) . . . . ?
C4 C6 C3 N1 -86.0(2) . . . . ?
C4 C6 C3 C2 31.5(3) . . . . ?
C4 C6 C3 C1 161.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
