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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 2059380'
loop_
_audit_author_name
_audit_author_address
'Zheng Li-Na'
;Xian Polytechnic University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C160 H96 Co12 F16 N8 O56)'
_chemical_formula_sum            'C40 H24 Co3 F4 N2 O14'
_chemical_formula_weight         1009.40
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5853(10)
_cell_length_b                   7.6066(3)
_cell_length_c                   22.1972(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.289(2)
_cell_angle_gamma                90
_cell_volume                     3726.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8948
_cell_measurement_temperature    140.15
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0761 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.8505. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20513
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3190
_reflns_number_total             3790
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.091
_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)+(0.1040P)²+36.8816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(F1A)=Sof(H4)=1-FVAR(1)
 Sof(F1)=Sof(H18)=FVAR(1)
 Sof(F2A)=Sof(H11)=1-FVAR(2)
 Sof(F2)=Sof(H16)=FVAR(2)
4.a Riding coordinates:
 O3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.000000 0.000000 0.0222(3) Uani 1 2 d S T P . .
Co2 Co 0.41505(3) 0.30766(8) -0.09148(3) 0.0208(2) Uani 1 1 d . . . . .
F1 F 0.42940(17) 0.2588(7) 0.25059(19) 0.0411(14) Uani 0.805(11) 1 d . . . A 1
F1A F 0.2452(6) 0.469(2) 0.1325(6) 0.027(5) Uani 0.195(11) 1 d . . . A 2
F2 F 0.23180(15) 0.3603(6) 0.44704(16) 0.0461(13) Uani 0.927(9) 1 d . . . B 1
F2A F 0.1364(13) 0.422(4) 0.2388(13) 0.008(9) Uani 0.073(9) 1 d . U . B 2
O1 O 0.44956(18) 0.1647(5) 0.04051(18) 0.0352(9) Uani 1 1 d . . . . .
O2 O 0.37175(18) 0.2988(6) -0.01946(18) 0.0374(10) Uani 1 1 d . . . . .
O3 O 0.45725(18) 0.5409(5) -0.0556(2) 0.0403(10) Uani 1 1 d . . . . .
H3A H 0.472774 0.620337 -0.075673 0.061 Uiso 1 1 d R . . . .
H3B H 0.429534 0.585397 -0.042173 0.061 Uiso 1 1 d R . . . .
O4 O 0.00746(16) 0.2978(5) 0.43810(17) 0.0280(8) Uani 1 1 d . . . . .
O5 O -0.02556(16) 0.2062(6) 0.34393(17) 0.0340(9) Uani 1 1 d . . . . .
O6 O 0.57618(18) 0.1176(5) 0.05883(18) 0.0358(9) Uani 1 1 d . . . . .
O7 O 0.62497(18) -0.0764(5) 0.12781(18) 0.0347(9) Uani 1 1 d . . . . .
N1 N 0.34616(16) 0.5541(5) 0.35103(17) 0.0156(7) Uani 1 1 d . . . . .
C1 C 0.4003(2) 0.2458(7) 0.0313(2) 0.0274(11) Uani 1 1 d . . . . .
C2 C 0.3756(2) 0.2850(6) 0.0876(2) 0.0270(11) Uani 1 1 d . . . . .
C3 C 0.4128(2) 0.2565(7) 0.1441(3) 0.0283(11) Uani 1 1 d . . . . .
H3 H 0.452534 0.211149 0.147017 0.034 Uiso 1 1 calc R . . . .
C4 C 0.3921(2) 0.2941(7) 0.1961(2) 0.0255(10) Uani 1 1 d . . . . .
H4 H 0.418452 0.273921 0.234995 0.031 Uiso 0.195(11) 1 calc R . . A 2
C5 C 0.3341(2) 0.3611(6) 0.1953(2) 0.0182(9) Uani 1 1 d . . . . .
C6 C 0.31691(19) 0.4095(6) 0.2539(2) 0.0165(9) Uani 1 1 d . . . . .
C7 C 0.35746(19) 0.5018(6) 0.2972(2) 0.0168(9) Uani 1 1 d . . . . .
H7 H 0.395705 0.530083 0.288417 0.020 Uiso 1 1 calc R . . . .
C8 C 0.29239(19) 0.5131(6) 0.36413(19) 0.0150(8) Uani 1 1 d . . . . .
H8 H 0.284223 0.550276 0.402406 0.018 Uiso 1 1 calc R . . . .
C9 C 0.24830(18) 0.4184(6) 0.3238(2) 0.0152(8) Uani 1 1 d . . . . .
C10 C 0.18960(19) 0.3754(6) 0.3399(2) 0.0157(8) Uani 1 1 d . . . . .
C11 C 0.1830(2) 0.3492(7) 0.4002(2) 0.0242(10) Uani 1 1 d . . . . .
H11 H 0.218296 0.354713 0.432300 0.029 Uiso 0.073(9) 1 calc R . . B 2
C12 C 0.1282(2) 0.3156(7) 0.4160(2) 0.0265(11) Uani 1 1 d . . . . .
H12 H 0.125709 0.303268 0.457970 0.032 Uiso 1 1 calc R . . . .
C13 C 0.0768(2) 0.3001(7) 0.3693(2) 0.0240(10) Uani 1 1 d . . . . .
C14 C 0.0162(2) 0.2652(7) 0.3839(2) 0.0258(10) Uani 1 1 d . . . . .
C15 C 0.0819(2) 0.3188(7) 0.3085(2) 0.0253(11) Uani 1 1 d . . . . .
H15 H 0.047099 0.303003 0.276260 0.030 Uiso 1 1 calc R . . . .
C16 C 0.1369(2) 0.3602(7) 0.2940(2) 0.0213(9) Uani 1 1 d . . . . .
H16 H 0.138883 0.378544 0.252191 0.026 Uiso 0.927(9) 1 calc R . . B 1
C17 C 0.26103(19) 0.3666(6) 0.2674(2) 0.0160(8) Uani 1 1 d . . . . .
H17 H 0.231845 0.302741 0.238493 0.019 Uiso 1 1 calc R . . . .
C18 C 0.2964(2) 0.3844(7) 0.1380(2) 0.0248(10) Uani 1 1 d . . . . .
H18 H 0.256074 0.423969 0.135342 0.030 Uiso 0.805(11) 1 calc R . . A 1
C19 C 0.3168(3) 0.3508(7) 0.0842(2) 0.0298(11) Uani 1 1 d . . . . .
H19 H 0.290916 0.372190 0.045162 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6147(3) 0.0725(8) 0.1059(3) 0.0354(13) Uani 1 1 d . . . . .
H20 H 0.639013 0.164286 0.127219 0.042 Uiso 1 1 calc R . . . .


_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 2.028(4) . ?
Co1 O1 2.028(4) 5_655 ?
Co1 O4 2.093(4) 4_545 ?
Co1 O4 2.093(4) 8 ?
Co1 O6 2.124(4) . ?
Co1 O6 2.124(4) 5_655 ?
Co2 O2 2.045(4) . ?
Co2 O3 2.090(4) . ?
Co2 O4 2.202(4) 8 ?
Co2 O5 2.164(4) 8 ?
Co2 O7 2.062(4) 5_655 ?
Co2 N1 2.076(4) 6_565 ?
F1 C4 1.345(7) . ?
F1A C18 1.307(15) . ?
F2 C11 1.347(6) . ?
F2A C16 1.31(3) . ?
O1 C1 1.250(6) . ?
O2 C1 1.240(7) . ?
O3 H3A 0.8675 . ?
O3 H3B 0.8218 . ?
O4 C14 1.285(6) . ?
O5 C14 1.234(6) . ?
O6 C20 1.257(7) . ?
O7 C20 1.235(7) . ?
N1 C7 1.334(6) . ?
N1 C8 1.344(5) . ?
C1 C2 1.503(7) . ?
C2 C3 1.370(8) . ?
C2 C19 1.407(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(6) . ?
C5 C6 1.481(6) . ?
C5 C18 1.382(7) . ?
C6 C7 1.372(6) . ?
C6 C17 1.396(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.390(6) . ?
C9 C10 1.481(5) . ?
C9 C17 1.400(6) . ?
C10 C11 1.391(6) . ?
C10 C16 1.397(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 C14 1.496(6) . ?
C13 C15 1.386(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.392(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 . 5_655 ?
O1 Co1 O4 91.81(15) 5_655 8 ?
O1 Co1 O4 88.19(15) 5_655 4_545 ?
O1 Co1 O4 88.19(15) . 8 ?
O1 Co1 O4 91.81(15) . 4_545 ?
O1 Co1 O6 94.29(17) 5_655 . ?
O1 Co1 O6 85.71(17) 5_655 5_655 ?
O1 Co1 O6 94.29(17) . 5_655 ?
O1 Co1 O6 85.71(17) . . ?
O4 Co1 O4 180.0(3) 8 4_545 ?
O4 Co1 O6 94.23(15) 4_545 . ?
O4 Co1 O6 85.77(15) 8 . ?
O4 Co1 O6 94.23(15) 8 5_655 ?
O4 Co1 O6 85.77(15) 4_545 5_655 ?
O6 Co1 O6 180.0 . 5_655 ?
O2 Co2 O3 89.16(19) . . ?
O2 Co2 O4 109.61(15) . 8 ?
O2 Co2 O5 169.47(15) . 8 ?
O2 Co2 O7 92.00(18) . 5_655 ?
O2 Co2 N1 94.39(15) . 6_565 ?
O3 Co2 O4 82.47(15) . 8 ?
O3 Co2 O5 89.82(18) . 8 ?
O5 Co2 O4 59.87(14) 8 8 ?
O7 Co2 O3 178.70(18) 5_655 . ?
O7 Co2 O4 96.59(15) 5_655 8 ?
O7 Co2 O5 88.93(17) 5_655 8 ?
O7 Co2 N1 89.02(15) 5_655 6_565 ?
N1 Co2 O3 91.46(15) 6_565 . ?
N1 Co2 O4 155.06(14) 6_565 8 ?
N1 Co2 O5 96.12(14) 6_565 8 ?
C1 O1 Co1 142.8(4) . . ?
C1 O2 Co2 118.5(3) . . ?
Co2 O3 H3A 126.7 . . ?
Co2 O3 H3B 99.6 . . ?
H3A O3 H3B 108.8 . . ?
Co1 O4 Co2 105.05(15) 4 8_456 ?
C14 O4 Co1 143.8(4) . 4 ?
C14 O4 Co2 88.6(3) . 8_456 ?
C14 O5 Co2 91.7(3) . 8_456 ?
C20 O6 Co1 136.3(4) . . ?
C20 O7 Co2 126.8(4) . 5_655 ?
C7 N1 Co2 116.1(3) . 6_566 ?
C7 N1 C8 118.6(4) . . ?
C8 N1 Co2 125.3(3) . 6_566 ?
O1 C1 C2 115.9(5) . . ?
O2 C1 O1 125.6(5) . . ?
O2 C1 C2 118.5(5) . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 C19 119.6(5) . . ?
C19 C2 C1 122.6(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
F1 C4 C3 117.2(5) . . ?
F1 C4 C5 119.3(4) . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.5(5) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 119.8(4) . . ?
C18 C5 C4 116.7(4) . . ?
C18 C5 C6 123.5(4) . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 C17 117.9(4) . . ?
C17 C6 C5 123.2(4) . . ?
N1 C7 C6 123.6(4) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N1 C8 H8 118.7 . . ?
N1 C8 C9 122.5(4) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 C17 117.8(4) . . ?
C17 C9 C10 121.2(4) . . ?
C11 C10 C9 123.2(4) . . ?
C11 C10 C16 116.1(4) . . ?
C16 C10 C9 120.6(4) . . ?
F2 C11 C10 119.8(4) . . ?
F2 C11 C12 116.5(4) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 C10 123.8(4) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(4) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 120.7(4) . . ?
C15 C13 C12 119.4(4) . . ?
C15 C13 C14 119.9(4) . . ?
O4 C14 C13 120.0(4) . . ?
O5 C14 O4 119.8(4) . . ?
O5 C14 C13 120.3(4) . . ?
C13 C15 H15 119.6 . . ?
C16 C15 C13 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
F2A C16 C10 119.3(13) . . ?
F2A C16 C15 117.9(13) . . ?
C10 C16 H16 119.4 . . ?
C15 C16 C10 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C6 C17 C9 119.6(4) . . ?
C6 C17 H17 120.2 . . ?
C9 C17 H17 120.2 . . ?
F1A C18 C5 120.5(7) . . ?
F1A C18 C19 117.2(8) . . ?
C5 C18 H18 119.5 . . ?
C5 C18 C19 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C2 C19 H19 120.0 . . ?
C18 C19 C2 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
O6 C20 H20 116.0 . . ?
O7 C20 O6 128.1(5) . . ?
O7 C20 H20 116.0 . . ?

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 C1 O2 -28.4(10) . . . . ?
Co1 O1 C1 C2 153.5(5) . . . . ?
Co1 O4 C14 O5 -110.8(6) 4 . . . ?
Co1 O4 C14 C13 68.7(8) 4 . . . ?
Co1 O6 C20 O7 12.6(11) . . . . ?
Co2 O2 C1 O1 -14.8(8) . . . . ?
Co2 O2 C1 C2 163.3(4) . . . . ?
Co2 O4 C14 O5 3.2(5) 8_456 . . . ?
Co2 O4 C14 C13 -177.3(5) 8_456 . . . ?
Co2 O5 C14 O4 -3.2(5) 8_456 . . . ?
Co2 O5 C14 C13 177.3(5) 8_456 . . . ?
Co2 O7 C20 O6 3.7(10) 5_655 . . . ?
Co2 N1 C7 C6 -179.9(3) 6_566 . . . ?
Co2 N1 C8 C9 -179.3(3) 6_566 . . . ?
F1 C4 C5 C6 6.4(7) . . . . ?
F1 C4 C5 C18 -176.1(5) . . . . ?
F1A C18 C19 C2 170.3(9) . . . . ?
F2 C11 C12 C13 -179.0(5) . . . . ?
O1 C1 C2 C3 10.7(7) . . . . ?
O1 C1 C2 C19 -170.0(5) . . . . ?
O2 C1 C2 C3 -167.6(5) . . . . ?
O2 C1 C2 C19 11.7(8) . . . . ?
N1 C8 C9 C10 179.9(4) . . . . ?
N1 C8 C9 C17 -0.7(7) . . . . ?
C1 C2 C3 C4 178.7(5) . . . . ?
C1 C2 C19 C18 179.9(5) . . . . ?
C2 C3 C4 F1 177.9(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C2 C19 C18 -0.8(8) . . . . ?
C3 C4 C5 C6 -175.8(5) . . . . ?
C3 C4 C5 C18 1.7(8) . . . . ?
C4 C5 C6 C7 44.0(6) . . . . ?
C4 C5 C6 C17 -136.3(5) . . . . ?
C4 C5 C18 F1A -170.2(10) . . . . ?
C4 C5 C18 C19 -3.0(7) . . . . ?
C5 C6 C7 N1 179.0(4) . . . . ?
C5 C6 C17 C9 -179.6(4) . . . . ?
C5 C18 C19 C2 2.7(8) . . . . ?
C6 C5 C18 F1A 7.2(11) . . . . ?
C6 C5 C18 C19 174.4(5) . . . . ?
C7 N1 C8 C9 0.1(6) . . . . ?
C7 C6 C17 C9 0.0(6) . . . . ?
C8 N1 C7 C6 0.7(7) . . . . ?
C8 C9 C10 C11 -30.5(7) . . . . ?
C8 C9 C10 C16 149.0(5) . . . . ?
C8 C9 C17 C6 0.6(6) . . . . ?
C9 C10 C11 F2 -0.9(8) . . . . ?
C9 C10 C11 C12 177.4(5) . . . . ?
C9 C10 C16 F2A -15.1(16) . . . . ?
C9 C10 C16 C15 179.6(5) . . . . ?
C10 C9 C17 C6 -179.9(4) . . . . ?
C10 C11 C12 C13 2.6(9) . . . . ?
C11 C10 C16 F2A 164.4(15) . . . . ?
C11 C10 C16 C15 -0.9(7) . . . . ?
C11 C12 C13 C14 -179.5(5) . . . . ?
C11 C12 C13 C15 0.0(8) . . . . ?
C12 C13 C14 O4 19.7(8) . . . . ?
C12 C13 C14 O5 -160.8(5) . . . . ?
C12 C13 C15 C16 -2.8(8) . . . . ?
C13 C15 C16 F2A -162.1(15) . . . . ?
C13 C15 C16 C10 3.4(8) . . . . ?
C14 C13 C15 C16 176.6(5) . . . . ?
C15 C13 C14 O4 -159.8(5) . . . . ?
C15 C13 C14 O5 19.7(8) . . . . ?
C16 C10 C11 F2 179.5(5) . . . . ?
C16 C10 C11 C12 -2.1(8) . . . . ?
C17 C6 C7 N1 -0.7(7) . . . . ?
C17 C9 C10 C11 150.1(5) . . . . ?
C17 C9 C10 C16 -30.4(6) . . . . ?
C18 C5 C6 C7 -133.3(5) . . . . ?
C18 C5 C6 C17 46.4(7) . . . . ?
C19 C2 C3 C4 -0.6(8) . . . . ?

_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_7_sq
_database_code_depnum_ccdc_archive 'CCDC 2059382'
loop_
_audit_author_name
_audit_author_address
'Zheng Li-Na'
;Xian Polytechnic University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C152 H92 Co10 F16 N8 O44)'
_chemical_formula_sum            'C76 H46 Co5 F8 N4 O22'
_chemical_formula_weight         1813.82
_chemical_absolute_configuration .
_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      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   18.942(7)
_cell_length_b                   18.942(7)
_cell_length_c                   15.474(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5552(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0870 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.8195. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.559
_diffrn_reflns_theta_min         2.404
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6015
_reflns_number_total             7028
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.112
_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)+(0.1132P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(3)
 0.06(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 F2, F2A, C4, C6, C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F2A)=Sof(H14)=1-FVAR(1)
 Sof(F2)=Sof(H18)=FVAR(1)
 Fixed Sof: H2(0.5)
6.a Riding coordinates:
 O2(H2)
6.b Rotating group:
 O4(H4A,H4B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C8(H8), C10(H10), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.07961(3) 0.15525(3) 0.90885(5) 0.02233(18) Uani 1 1 d . . . . .
Co2 Co 0.000000 0.000000 1.000000 0.0153(2) Uani 1 4 d S T P . .
F1 F 0.3193(2) 0.0576(3) 0.8414(6) 0.115(3) Uani 1 1 d . . . . .
F2 F 0.5196(5) 0.0653(5) 0.8725(8) 0.138(5) Uani 0.734(18) 1 d . U . A 1
F2A F 0.5964(15) 0.3009(14) 0.835(2) 0.125(11) Uani 0.266(18) 1 d . U . A 2
O1 O 0.03023(16) 0.16296(17) 0.9099(2) 0.0264(7) Uani 1 1 d . . . . .
O2 O -0.07648(18) 0.07648(18) 1.000000 0.0354(11) Uani 1 2 d S T P . .
H2 H -0.057365 0.099430 1.042040 0.042 Uiso 0.5 1 d R . . . .
O3 O 0.06261(16) 0.04952(17) 0.9052(3) 0.0294(7) Uani 1 1 d . . . . .
O4 O -0.0771(3) 0.0767(3) 0.8083(3) 0.0539(11) Uani 1 1 d . . . . .
H4A H -0.119940 0.069432 0.784262 0.081 Uiso 1 1 d GR . . . .
H4B H -0.066919 0.033473 0.829081 0.081 Uiso 1 1 d GR . . . .
O5 O 0.76423(19) 0.0833(2) 0.9982(3) 0.0466(11) Uani 1 1 d . . . . .
O6 O 0.81002(18) 0.1569(3) 0.9028(3) 0.0525(12) Uani 1 1 d . . . . .
N1 N 0.4220(2) 0.2672(3) 0.6971(3) 0.0390(11) Uani 1 1 d . . . . .
C1 C 0.3608(3) 0.2446(3) 0.7324(4) 0.0435(15) Uani 1 1 d . . . . .
H1 H 0.317798 0.261185 0.708163 0.052 Uiso 1 1 calc R . . . .
C2 C 0.3570(3) 0.1987(3) 0.8015(4) 0.0418(14) Uani 1 1 d . . . . .
C3 C 0.4206(3) 0.1744(4) 0.8369(5) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.420360 0.141337 0.883114 0.066 Uiso 1 1 calc R . . . .
C4 C 0.4837(3) 0.1991(4) 0.8036(5) 0.0504(17) Uani 1 1 d . U . . .
C5 C 0.4812(3) 0.2434(4) 0.7324(4) 0.0443(15) Uani 1 1 d . . . . .
H5 H 0.524635 0.257558 0.707153 0.053 Uiso 1 1 calc R . . . .
C6 C 0.5541(3) 0.1796(4) 0.8402(4) 0.0517(18) Uani 1 1 d . U . . .
C7 C 0.1502(2) 0.1363(3) 0.8816(3) 0.0301(11) Uani 1 1 d . . . . .
C8 C 0.1666(3) 0.2069(3) 0.8709(5) 0.0445(15) Uani 1 1 d . . . . .
H8 H 0.131521 0.241823 0.880806 0.053 Uiso 1 1 calc R . . . .
C9 C 0.0753(2) 0.1146(2) 0.8995(3) 0.0232(9) Uani 1 1 d . . . . .
C10 C 0.2019(3) 0.0869(3) 0.8737(5) 0.0466(16) Uani 1 1 d . . . . .
H10 H 0.191559 0.038447 0.883320 0.056 Uiso 1 1 calc R . . . .
C11 C 0.2692(3) 0.1072(4) 0.8517(5) 0.0527(19) Uani 1 1 d . . . . .
C12 C 0.2871(3) 0.1764(3) 0.8334(4) 0.0437(16) Uani 1 1 d . . . . .
C13 C 0.2335(3) 0.2268(3) 0.8457(5) 0.0494(16) Uani 1 1 d . . . . .
H13 H 0.243551 0.275321 0.836532 0.059 Uiso 1 1 calc R . . . .
C14 C 0.5673(4) 0.1188(5) 0.8786(7) 0.073(2) Uani 1 1 d . U . . .
H14 H 0.529917 0.085616 0.883917 0.087 Uiso 0.266(18) 1 calc R . . A 2
C15 C 0.6341(4) 0.1006(5) 0.9120(7) 0.078(3) Uani 1 1 d . U . . .
H15 H 0.640235 0.056203 0.939600 0.093 Uiso 1 1 calc R . . . .
C16 C 0.6873(3) 0.1434(3) 0.9057(4) 0.0410(14) Uani 1 1 d . U . . .
C17 C 0.6742(4) 0.2142(5) 0.8768(6) 0.066(2) Uani 1 1 d . U . . .
H17 H 0.710938 0.248296 0.877739 0.079 Uiso 1 1 calc R . . . .
C18 C 0.6077(4) 0.2322(5) 0.8476(6) 0.070(2) Uani 1 1 d . U . . .
H18 H 0.597608 0.279765 0.832502 0.084 Uiso 0.734(18) 1 calc R . . A 1
C19 C 0.7601(3) 0.1256(3) 0.9391(4) 0.0354(12) Uani 1 1 d . 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
Co1 O1 2.086(3) . ?
Co1 O2 2.054(3) . ?
Co1 H2 2.039(3) 8_557 ?
Co1 O4 2.153(5) . ?
Co1 O5 2.098(4) 8_567 ?
Co1 O6 2.093(4) 1_455 ?
Co1 N1 2.202(4) 6_456 ?
Co2 O2 2.049(5) 2 ?
Co2 O2 2.049(5) . ?
Co2 O3 2.107(3) 8_557 ?
Co2 O3 2.107(3) 2 ?
Co2 O3 2.107(3) 7_557 ?
Co2 O3 2.107(3) . ?
F1 C11 1.346(8) . ?
F2 C14 1.360(13) . ?
F2A C18 1.33(3) . ?
O1 C9 1.262(6) . ?
O2 H2 0.8621 8_557 ?
O2 H2 0.8621 . ?
O3 C9 1.260(6) . ?
O4 H4A 0.9028 . ?
O4 H4B 0.9005 . ?
O5 C19 1.218(7) . ?
O6 C19 1.250(7) . ?
N1 C1 1.351(7) . ?
N1 C5 1.326(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(8) . ?
C2 C3 1.401(8) . ?
C2 C12 1.475(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(8) . ?
C4 C5 1.386(8) . ?
C4 C6 1.496(7) . ?
C5 H5 0.9500 . ?
C6 C14 1.320(10) . ?
C6 C18 1.428(11) . ?
C7 C8 1.382(8) . ?
C7 C9 1.503(6) . ?
C7 C10 1.360(7) . ?
C8 H8 0.9500 . ?
C8 C13 1.378(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(8) . ?
C11 C12 1.383(9) . ?
C12 C13 1.407(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.409(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.298(10) . ?
C16 C17 1.434(10) . ?
C16 C19 1.512(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(11) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 H2 104.13(14) . 8_557 ?
O1 Co1 O4 91.86(18) . . ?
O1 Co1 O5 88.65(16) . 8_567 ?
O1 Co1 O6 174.69(15) . 1_455 ?
O1 Co1 N1 86.89(14) . 6_456 ?
O2 Co1 O1 90.94(13) . . ?
O2 Co1 H2 24.32(3) . 8_557 ?
O2 Co1 O4 89.63(14) . . ?
O2 Co1 O5 93.34(15) . 8_567 ?
O2 Co1 O6 94.05(15) . 1_455 ?
O2 Co1 N1 174.64(18) . 6_456 ?
O4 Co1 H2 69.19(14) . 8_557 ?
O4 Co1 N1 85.6(2) . 6_456 ?
O5 Co1 H2 113.55(13) 8_567 8_557 ?
O5 Co1 O4 176.98(18) 8_567 . ?
O5 Co1 N1 91.51(19) 8_567 6_456 ?
O6 Co1 H2 81.17(17) 1_455 8_557 ?
O6 Co1 O4 90.0(2) 1_455 . ?
O6 Co1 O5 89.3(2) 1_455 8_567 ?
O6 Co1 N1 88.29(16) 1_455 6_456 ?
N1 Co1 H2 152.48(15) 6_456 8_557 ?
O2 Co2 O2 180.0 2 . ?
O2 Co2 O3 85.23(9) . 2 ?
O2 Co2 O3 85.23(9) 2 . ?
O2 Co2 O3 94.77(9) 2 7_557 ?
O2 Co2 O3 85.23(9) 2 8_557 ?
O2 Co2 O3 85.23(9) . 7_557 ?
O2 Co2 O3 94.77(9) . . ?
O2 Co2 O3 94.77(9) 2 2 ?
O2 Co2 O3 94.77(9) . 8_557 ?
O3 Co2 O3 89.1(2) 2 8_557 ?
O3 Co2 O3 170.45(17) 8_557 . ?
O3 Co2 O3 91.7(2) 2 . ?
O3 Co2 O3 170.46(17) 7_557 2 ?
O3 Co2 O3 91.7(2) 7_557 8_557 ?
O3 Co2 O3 89.1(2) 7_557 . ?
C9 O1 Co1 128.6(3) . . ?
Co1 O2 Co1 115.4(2) 8_557 . ?
Co1 O2 H2 99.4 . . ?
Co1 O2 H2 76.85(3) . 8_557 ?
Co1 O2 H2 99.45(4) 8_557 8_557 ?
Co1 O2 H2 76.8 8_557 . ?
Co2 O2 Co1 122.28(12) . 8_557 ?
Co2 O2 Co1 122.28(12) . . ?
Co2 O2 H2 93.4 . . ?
Co2 O2 H2 93.402(1) . 8_557 ?
H2 O2 H2 173.2 . 8_557 ?
C9 O3 Co2 126.3(3) . . ?
Co1 O4 H4A 112.6 . . ?
Co1 O4 H4B 112.0 . . ?
H4A O4 H4B 101.6 . . ?
C19 O5 Co1 125.6(4) . 8_657 ?
C19 O6 Co1 136.7(4) . 1_655 ?
C1 N1 Co1 120.1(3) . 6_556 ?
C5 N1 Co1 123.0(4) . 6_556 ?
C5 N1 C1 116.8(4) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(5) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 C12 119.1(5) . . ?
C3 C2 C12 123.1(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 C6 123.1(5) . . ?
C5 C4 C6 118.8(5) . . ?
N1 C5 C4 124.2(5) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C14 C6 C4 123.7(6) . . ?
C14 C6 C18 116.0(6) . . ?
C18 C6 C4 119.4(6) . . ?
C8 C7 C9 119.8(4) . . ?
C10 C7 C8 119.6(5) . . ?
C10 C7 C9 120.6(5) . . ?
C7 C8 H8 119.9 . . ?
C13 C8 C7 120.3(5) . . ?
C13 C8 H8 119.9 . . ?
O1 C9 C7 117.7(4) . . ?
O3 C9 O1 124.8(4) . . ?
O3 C9 C7 117.4(4) . . ?
C7 C10 H10 120.1 . . ?
C7 C10 C11 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
F1 C11 C10 119.2(6) . . ?
F1 C11 C12 117.6(5) . . ?
C10 C11 C12 123.0(6) . . ?
C11 C12 C2 124.1(6) . . ?
C11 C12 C13 115.9(5) . . ?
C13 C12 C2 119.9(5) . . ?
C8 C13 C12 121.1(6) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
F2 C14 C15 116.1(8) . . ?
C6 C14 F2 119.5(7) . . ?
C6 C14 H14 118.4 . . ?
C6 C14 C15 123.3(7) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(7) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.3(6) . . ?
C15 C16 C19 122.9(5) . . ?
C17 C16 C19 118.2(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
F2A C18 C6 123.8(15) . . ?
F2A C18 C17 115.8(15) . . ?
C6 C18 H18 119.9 . . ?
C17 C18 C6 120.1(7) . . ?
C17 C18 H18 119.9 . . ?
O5 C19 O6 127.0(5) . . ?
O5 C19 C16 117.5(5) . . ?
O6 C19 C16 115.5(4) . . ?

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 C9 O3 -16.7(8) . . . . ?
Co1 O1 C9 C7 165.4(3) . . . . ?
Co1 O5 C19 O6 27.5(10) 8_657 . . . ?
Co1 O5 C19 C16 -152.0(5) 8_657 . . . ?
Co1 O6 C19 O5 4.7(12) 1_655 . . . ?
Co1 O6 C19 C16 -175.9(5) 1_655 . . . ?
Co1 N1 C1 C2 -176.8(6) 6_556 . . . ?
Co1 N1 C5 C4 174.5(6) 6_556 . . . ?
Co2 O3 C9 O1 -42.7(7) . . . . ?
Co2 O3 C9 C7 135.3(4) . . . . ?
F1 C11 C12 C2 1.6(12) . . . . ?
F1 C11 C12 C13 -179.4(7) . . . . ?
F2 C14 C15 C16 167.0(11) . . . . ?
N1 C1 C2 C3 -0.1(12) . . . . ?
N1 C1 C2 C12 -178.7(7) . . . . ?
C1 N1 C5 C4 -2.1(11) . . . . ?
C1 C2 C3 C4 2.4(12) . . . . ?
C1 C2 C12 C11 133.1(8) . . . . ?
C1 C2 C12 C13 -45.8(10) . . . . ?
C2 C3 C4 C5 -4.4(12) . . . . ?
C2 C3 C4 C6 176.4(8) . . . . ?
C2 C12 C13 C8 176.3(7) . . . . ?
C3 C2 C12 C11 -45.4(12) . . . . ?
C3 C2 C12 C13 135.6(8) . . . . ?
C3 C4 C5 N1 4.4(12) . . . . ?
C3 C4 C6 C14 30.1(14) . . . . ?
C3 C4 C6 C18 -139.2(9) . . . . ?
C4 C6 C14 F2 12.0(16) . . . . ?
C4 C6 C14 C15 179.3(9) . . . . ?
C4 C6 C18 F2A 10(2) . . . . ?
C4 C6 C18 C17 -176.4(8) . . . . ?
C5 N1 C1 C2 -0.2(11) . . . . ?
C5 C4 C6 C14 -149.0(9) . . . . ?
C5 C4 C6 C18 41.6(11) . . . . ?
C6 C4 C5 N1 -176.4(7) . . . . ?
C6 C14 C15 C16 -0.8(18) . . . . ?
C7 C8 C13 C12 -2.2(11) . . . . ?
C7 C10 C11 F1 -178.0(8) . . . . ?
C7 C10 C11 C12 -2.7(12) . . . . ?
C8 C7 C9 O1 -4.8(8) . . . . ?
C8 C7 C9 O3 177.1(6) . . . . ?
C8 C7 C10 C11 -2.6(10) . . . . ?
C9 C7 C8 C13 -173.3(6) . . . . ?
C9 C7 C10 C11 175.6(6) . . . . ?
C10 C7 C8 C13 4.9(10) . . . . ?
C10 C7 C9 O1 177.0(5) . . . . ?
C10 C7 C9 O3 -1.1(8) . . . . ?
C10 C11 C12 C2 -173.8(7) . . . . ?
C10 C11 C12 C13 5.2(12) . . . . ?
C11 C12 C13 C8 -2.7(11) . . . . ?
C12 C2 C3 C4 -179.0(8) . . . . ?
C14 C6 C18 F2A -160(2) . . . . ?
C14 C6 C18 C17 13.4(13) . . . . ?
C14 C15 C16 C17 10.1(15) . . . . ?
C14 C15 C16 C19 -178.9(8) . . . . ?
C15 C16 C17 C18 -7.2(14) . . . . ?
C15 C16 C19 O5 -25.9(11) . . . . ?
C15 C16 C19 O6 154.5(9) . . . . ?
C16 C17 C18 F2A 169.6(19) . . . . ?
C16 C17 C18 C6 -4.7(14) . . . . ?
C17 C16 C19 O5 145.1(7) . . . . ?
C17 C16 C19 O6 -34.4(10) . . . . ?
C18 C6 C14 F2 -178.3(11) . . . . ?
C18 C6 C14 C15 -11.0(15) . . . . ?
C19 C16 C17 C18 -178.7(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.060 0.481 0.000 1366 232 ' '
2 0.020 0.871 0.500 1366 229 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(3)
2 0.06(3)

####################################################################### 
# 
# 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_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2059381'
loop_
_audit_author_name
_audit_author_address
'Zheng Li-Na'
;Xian Polytechnic University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C342 H168 Co18 F36 N18 O78)'
_chemical_formula_sum            'C57 H28 Co3 F6 N3 O13'
_chemical_formula_weight         1253.61
_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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   19.676(6)
_cell_length_b                   19.676(6)
_cell_length_c                   45.198(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15154(10)
_cell_formula_units_Z            5.999998
_cell_measurement_reflns_used    7587
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0787 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.7792. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.824
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.570
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                2880
_reflns_number_total             3506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.177
_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)+(0.1391P)²+126.5975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(F1A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C9, C10, F1A, F1, C1, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1A, C9, C10, C2, C3, C4, F1, C5, C6, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F1A)=Sof(H4)=1-FVAR(1)
 Sof(F1)=Sof(H9)=FVAR(1)
 Fixed Sof: H1(0.16667)
5.a Riding coordinates:
 O1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43631(3) 0.76965(3) 0.416667 0.0161(3) Uani 1 2 d S T P . .
F1 F 0.6841(5) 0.7804(5) 0.52984(18) 0.120(3) Uani 0.702(9) 1 d . U . A 1
F1A F 0.4723(8) 0.5149(8) 0.5427(3) 0.075(4) Uani 0.298(9) 1 d . U . A 2
O1 O 0.333333 0.666667 0.416667 0.0342(18) Uani 1 6 d S T P . .
H1 H 0.333333 0.666667 0.398100 0.051 Uiso 0.5 3 d RS T P . .
O2 O 0.4822(2) 0.73565(19) 0.45232(7) 0.0422(9) Uani 1 1 d . . . . .
O3 O 0.4216(2) 0.60554(19) 0.44836(7) 0.0430(9) Uani 1 1 d . . . . .
N1 N 0.666667 0.5472(2) 0.583333 0.0276(11) Uani 1 2 d S T P . .
C1 C 0.4676(3) 0.6691(3) 0.46020(9) 0.0293(9) Uani 1 1 d . U . . .
C2 C 0.5103(3) 0.6639(3) 0.48699(10) 0.0364(10) Uani 1 1 d . U . . .
C3 C 0.5743(4) 0.7250(4) 0.49861(16) 0.0668(16) Uani 1 1 d . U . . .
H3 H 0.594178 0.774497 0.490209 0.080 Uiso 1 1 calc R . . . .
C4 C 0.6106(4) 0.7154(4) 0.52267(16) 0.0699(17) Uani 1 1 d . U . . .
H4 H 0.653913 0.759750 0.530368 0.084 Uiso 0.298(9) 1 calc R . . A 2
C5 C 0.5885(3) 0.6470(3) 0.53588(12) 0.0453(12) Uani 1 1 d . U . . .
C6 C 0.6305(3) 0.6345(3) 0.56073(11) 0.0407(11) Uani 1 1 d . U . . .
C7 C 0.6329(3) 0.5648(3) 0.56155(10) 0.0366(11) Uani 1 1 d . . . . .
H7 H 0.609759 0.529141 0.546148 0.044 Uiso 1 1 calc R . . . .
C8 C 0.666667 0.6875(3) 0.583333 0.057(2) Uani 1 2 d S T P . .
H8 H 0.666663 0.734806 0.583335 0.068 Uiso 1 2 calc RS T P . .
C9 C 0.5152(4) 0.5858(4) 0.52695(14) 0.0591(15) Uani 1 1 d . U . . .
H9 H 0.491979 0.539351 0.537760 0.071 Uiso 0.702(9) 1 calc R . . A 1
C10 C 0.4762(4) 0.5920(4) 0.50257(13) 0.0547(14) Uani 1 1 d . U . . .
H10 H 0.428532 0.549747 0.496549 0.066 Uiso 1 1 calc R . . . .


_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 2.0263(9) . ?
Co1 O2 2.113(3) . ?
Co1 O2 2.113(3) 10_455 ?
Co1 O3 2.077(3) 2_665 ?
Co1 O3 2.077(3) 12_565 ?
Co1 N1 2.182(5) 20_566 ?
F1 C4 1.408(10) . ?
F1A C9 1.411(14) . ?
O1 H1 0.8392 10_455 ?
O1 H1 0.8392 . ?
O2 C1 1.244(5) . ?
O3 C1 1.240(5) . ?
N1 C7 1.328(5) 17_655 ?
N1 C7 1.328(5) . ?
C1 C2 1.506(6) . ?
C2 C3 1.339(8) . ?
C2 C10 1.414(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.331(9) . ?
C5 C6 1.486(7) . ?
C5 C9 1.398(8) . ?
C6 C7 1.395(7) . ?
C6 C8 1.377(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.383(8) . ?
C10 H10 0.9300 . ?

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 O2 93.18(9) . . ?
O1 Co1 O2 93.18(9) . 10_455 ?
O1 Co1 O3 91.23(9) . 2_665 ?
O1 Co1 O3 91.23(9) . 12_565 ?
O1 Co1 N1 180.0 . 20_566 ?
O2 Co1 O2 173.65(19) . 10_455 ?
O2 Co1 N1 86.82(9) . 20_566 ?
O2 Co1 N1 86.82(9) 10_455 20_566 ?
O3 Co1 O2 93.35(16) 12_565 . ?
O3 Co1 O2 86.52(16) 2_665 . ?
O3 Co1 O2 93.35(16) 2_665 10_455 ?
O3 Co1 O2 86.52(16) 12_565 10_455 ?
O3 Co1 O3 177.53(19) 2_665 12_565 ?
O3 Co1 N1 88.77(9) 12_565 20_566 ?
O3 Co1 N1 88.76(9) 2_665 20_566 ?
Co1 O1 Co1 120.0 2_665 3_565 ?
Co1 O1 Co1 120.0 . 3_565 ?
Co1 O1 Co1 120.0 2_665 . ?
Co1 O1 H1 90.0 2_665 . ?
Co1 O1 H1 90.000(1) . 10_455 ?
Co1 O1 H1 90.0 2_665 10_455 ?
Co1 O1 H1 90.0 . . ?
Co1 O1 H1 89.999(1) 3_565 10_455 ?
Co1 O1 H1 90.0 3_565 . ?
H1 O1 H1 180.0 . 10_455 ?
C1 O2 Co1 129.9(3) . . ?
C1 O3 Co1 137.9(3) . 3_565 ?
C7 N1 Co1 120.8(3) 17_655 21_656 ?
C7 N1 Co1 120.8(3) . 21_656 ?
C7 N1 C7 118.4(5) . 17_655 ?
O2 C1 C2 117.3(4) . . ?
O3 C1 O2 127.3(4) . . ?
O3 C1 C2 115.4(4) . . ?
C3 C2 C1 124.1(5) . . ?
C3 C2 C10 117.8(5) . . ?
C10 C2 C1 117.8(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 F1 115.4(7) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 F1 118.9(6) . . ?
C5 C4 C3 124.6(7) . . ?
C5 C4 H4 117.7 . . ?
C4 C5 C6 125.3(5) . . ?
C4 C5 C9 114.6(5) . . ?
C9 C5 C6 119.7(5) . . ?
C7 C6 C5 118.5(4) . . ?
C8 C6 C5 123.7(5) . . ?
C8 C6 C7 117.8(4) . . ?
N1 C7 C6 122.9(4) . . ?
N1 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C6 C8 C6 120.0(6) . 17_655 ?
C6 C8 H8 120.0 . . ?
C6 C8 H8 120.0 17_655 . ?
C5 C9 F1A 123.7(7) . . ?
C5 C9 H9 118.9 . . ?
C10 C9 F1A 113.9(7) . . ?
C10 C9 C5 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C2 C10 H10 120.7 . . ?
C9 C10 C2 118.6(6) . . ?
C9 C10 H10 120.7 . . ?

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 O2 C1 O3 0.5(8) . . . . ?
Co1 O2 C1 C2 -179.8(3) . . . . ?
Co1 O3 C1 O2 -12.0(9) 3_565 . . . ?
Co1 O3 C1 C2 168.2(4) 3_565 . . . ?
Co1 N1 C7 C6 179.2(4) 21_656 . . . ?
F1 C4 C5 C6 8.0(12) . . . . ?
F1 C4 C5 C9 -179.0(8) . . . . ?
F1A C9 C10 C2 173.4(9) . . . . ?
O2 C1 C2 C3 -15.8(8) . . . . ?
O2 C1 C2 C10 157.5(5) . . . . ?
O3 C1 C2 C3 164.0(6) . . . . ?
O3 C1 C2 C10 -22.8(7) . . . . ?
C1 C2 C3 C4 -178.9(6) . . . . ?
C1 C2 C10 C9 179.0(5) . . . . ?
C2 C3 C4 F1 169.8(8) . . . . ?
C2 C3 C4 C5 1.9(13) . . . . ?
C3 C2 C10 C9 -7.3(9) . . . . ?
C3 C4 C5 C6 175.5(7) . . . . ?
C3 C4 C5 C9 -11.6(11) . . . . ?
C4 C5 C6 C7 -143.3(7) . . . . ?
C4 C5 C6 C8 37.6(9) . . . . ?
C4 C5 C9 F1A -164.0(10) . . . . ?
C4 C5 C9 C10 11.7(10) . . . . ?
C5 C6 C7 N1 -177.7(4) . . . . ?
C5 C6 C8 C6 178.5(6) . . . 17_655 ?
C5 C9 C10 C2 -2.7(10) . . . . ?
C6 C5 C9 F1A 9.4(12) . . . . ?
C6 C5 C9 C10 -174.9(6) . . . . ?
C7 N1 C7 C6 -0.8(4) 17_655 . . . ?
C7 C6 C8 C6 -0.7(4) . . . 17_655 ?
C8 C6 C7 N1 1.5(8) . . . . ?
C9 C5 C6 C7 44.1(8) . . . . ?
C9 C5 C6 C8 -135.1(6) . . . . ?
C10 C2 C3 C4 7.9(10) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 0.006 -0.001 8950 3750 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
