# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_exp_1459
_database_code_depnum_ccdc_archive 'CCDC 2100777'
loop_
_audit_author_name
_audit_author_address
wy
;NingXia University
China
;
_audit_update_record             
;
2021-08-01 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H60 Co4 F12 O16'
_chemical_formula_sum            'C64 H60 Co4 F12 O16'
_chemical_formula_weight         1548.84
_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'
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                   18.650(3)
_cell_length_b                   19.130(3)
_cell_length_c                   18.079(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.562(15)
_cell_angle_gamma                90
_cell_volume                     6437.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.0080
_cell_measurement_theta_min      2.3850
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  57.00   1.00   15.00    --  -11.59  19.00  30.00   61
  2  ω    -86.00   7.00   1.00   15.00    --  -11.59 -37.00-120.00   93
  3  ω    -15.00  41.00   1.00   15.00    --   11.74 -99.00  60.00   56
  4  ω     15.00  59.00   1.00   10.00    --  -11.59  77.00  30.00   44
  5  ω    -11.00  21.00   1.00   10.00    --  -11.59 -99.00-180.00   32
  6  ω    -12.00  22.00   1.00   10.00    --  -11.59 -99.00  30.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0146575000
_diffrn_orient_matrix_UB_12      -0.0316799000
_diffrn_orient_matrix_UB_13      -0.0130357000
_diffrn_orient_matrix_UB_21      0.0008086000
_diffrn_orient_matrix_UB_22      0.0143935000
_diffrn_orient_matrix_UB_23      -0.0360238000
_diffrn_orient_matrix_UB_31      0.0351562000
_diffrn_orient_matrix_UB_32      0.0127906000
_diffrn_orient_matrix_UB_33      0.0088795000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5264
_reflns_number_total             11342
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.759
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         11342
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.045
_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)+(0.1096P)²+66.7713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.2443
_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. Restrained distances
 O00B-H00B
 0.85 with sigma of 0.01
 O12-H12
 0.85 with sigma of 0.01
 O9-H9
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 C44-H00B
 1.904719 with sigma of 0.02
 Co01-H00B
 2.76087 with sigma of 0.02
 C46-H12
 1.927308 with sigma of 0.02
 Co04-H12
 2.753264 with sigma of 0.02
 C02H-H9
 1.912337 with sigma of 0.02
 Co03-H9
 2.801358 with sigma of 0.02
 C14-H3
 1.923442 with sigma of 0.02
 Co02-H3
 2.790534 with sigma of 0.02
3. Rigid bond restraints
 O15, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Co04, O15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O15 \\sim C48: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Co04 \\sim O15: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(O15) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12A), C9(H9A), C41(H41), C18(H18), C51(H51), C37(H37), C5(H5),
 C40(H40), C10(H10), C28(H28), C2(H2), C55(H55), C62(H62), C33(H33), C7(H7),
 C57(H57), C60(H60), C36(H36), C4(H4), C35(H35), C59(H59), C25(H25), C29(H29),
 C54(H54), C26(H26), C58(H58), C21(H21), C27(H27), C38(H38), C32(H32), C22(H22)
5.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C14(H14A,H14B,H14C), C45(H45A,H45B,
 H45C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C029(H02A,H02B,H02C),
 C02H(H02D,H02E,H02F)
;
_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
Co01 Co 0.77577(7) 0.42896(6) 0.56584(7) 0.0294(3) Uani 1 1 d D . . . .
Co02 Co 0.66620(7) 0.31980(7) 0.50424(8) 0.0309(3) Uani 1 1 d D . . . .
Co03 Co 0.71647(7) 0.43319(7) 0.39730(8) 0.0318(4) Uani 1 1 d D . . . .
Co04 Co 0.82504(7) 0.32095(7) 0.45331(7) 0.0309(3) Uani 1 1 d D U . . .
F1 F 1.0224(3) 0.5114(3) 0.7094(3) 0.0384(15) Uani 1 1 d . . . . .
O006 O 0.6778(3) 0.4278(3) 0.5072(3) 0.0282(16) Uani 1 1 d . . . . .
O8 O 0.7741(3) 0.3222(3) 0.5504(3) 0.0208(14) Uani 1 1 d . . . . .
F3 F 1.0236(3) 0.4280(3) 0.6290(3) 0.0377(15) Uani 1 1 d . . . . .
F10 F 0.8871(3) 0.3300(3) 0.2067(3) 0.0417(16) Uani 1 1 d . . . . .
F2 F 0.9786(3) 0.4108(3) 0.7331(3) 0.0421(16) Uani 1 1 d . . . . .
O00B O 0.7215(3) 0.4176(3) 0.6689(4) 0.0342(18) Uani 1 1 d D . . . .
H00B H 0.6761(5) 0.412(3) 0.6696(10) 0.051 Uiso 1 1 d DR . . . .
F12 F 0.9594(3) 0.2419(3) 0.2128(3) 0.0446(16) Uani 1 1 d . . . . .
F11 F 0.9891(3) 0.3374(3) 0.2673(3) 0.0449(16) Uani 1 1 d . . . . .
O13 O 0.8772(3) 0.4262(3) 0.6157(3) 0.0270(16) Uani 1 1 d . . . . .
O2 O 0.6245(3) 0.3183(3) 0.6056(4) 0.0318(17) Uani 1 1 d . . . . .
O7 O 0.7173(3) 0.3262(3) 0.4073(3) 0.0290(16) Uani 1 1 d . . . . .
F8 F 0.5954(3) 0.3211(3) 0.7490(3) 0.0513(18) Uani 1 1 d . . . . .
O15 O 0.8132(3) 0.4277(3) 0.4566(3) 0.0259(14) Uani 1 1 d . U . . .
O14 O 0.7788(3) 0.5338(3) 0.5785(4) 0.0311(17) Uani 1 1 d . . . . .
O11 O 0.8334(3) 0.2156(3) 0.4485(4) 0.0346(18) Uani 1 1 d . . . . .
F6 F 0.5109(3) 0.4277(4) 0.2303(4) 0.0584(19) Uani 1 1 d . . . . .
O4 O 0.6153(4) 0.4349(3) 0.3477(4) 0.0393(19) Uani 1 1 d . . . . .
O1 O 0.6571(3) 0.2143(3) 0.5025(4) 0.0340(18) Uani 1 1 d . . . . .
O10 O 0.8681(3) 0.3252(3) 0.3518(3) 0.0308(16) Uani 1 1 d . . . . .
O5 O 0.7194(4) 0.5383(3) 0.3865(4) 0.0376(19) Uani 1 1 d . . . . .
F7 F 0.4962(3) 0.3199(4) 0.6816(4) 0.060(2) Uani 1 1 d . . . . .
F9 F 0.5334(3) 0.2278(3) 0.7400(4) 0.0574(19) Uani 1 1 d . . . . .
O12 O 0.9287(3) 0.3255(4) 0.5150(3) 0.0369(18) Uani 1 1 d D . . . .
H12 H 0.9328(10) 0.327(5) 0.5624(4) 0.055 Uiso 1 1 d DR . . . .
F5 F 0.4708(3) 0.4493(4) 0.3359(4) 0.060(2) Uani 1 1 d . . . . .
O9 O 0.7712(3) 0.4247(3) 0.2927(3) 0.0343(17) Uani 1 1 d D . . . .
H9 H 0.8152(5) 0.4121(18) 0.2910(10) 0.051 Uiso 1 1 d DR . . . .
O3 O 0.5629(3) 0.3314(3) 0.4403(3) 0.042(2) Uani 1 1 d D . . . .
H3 H 0.5586(10) 0.341(2) 0.3940(5) 0.063 Uiso 1 1 d DR . . . .
F4 F 0.4770(4) 0.5305(3) 0.2552(4) 0.071(2) Uani 1 1 d . . . . .
C42 C 0.9104(5) 0.4789(5) 0.6456(5) 0.029(2) Uani 1 1 d . . . . .
C49 C 0.8979(5) 0.2724(5) 0.3231(6) 0.029(2) Uani 1 1 d . . . . .
C44 C 0.7543(5) 0.4026(5) 0.7404(6) 0.043(3) Uani 1 1 d D . . . .
H44A H 0.766739 0.353972 0.743311 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.721349 0.413439 0.777488 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.796940 0.430405 0.748575 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.6247(5) 0.1728(5) 0.5436(5) 0.030(2) Uani 1 1 d . . . . .
C50 C 0.9344(5) 0.2950(5) 0.2521(5) 0.030(2) Uani 1 1 d . . . . .
C47 C 0.6236(5) 0.4744(5) 0.5266(6) 0.038(3) Uani 1 1 d . . . . .
H47A H 0.597423 0.454256 0.565419 0.058 Uiso 1 1 calc GR . . . .
H47B H 0.591318 0.483012 0.484074 0.058 Uiso 1 1 calc GR . . . .
H47C H 0.644960 0.517629 0.543431 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.5129(6) 0.4749(5) 0.2837(6) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.5715(5) -0.1581(6) 0.4818(7) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.565482 -0.203218 0.463358 0.055 Uiso 1 1 calc R . . . .
C30 C 0.8238(5) 0.5715(5) 0.6130(6) 0.033(3) Uani 1 1 d . . . . .
C12 C 0.5936(5) 0.1953(5) 0.6101(6) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.571321 0.162066 0.638412 0.046 Uiso 1 1 calc R . . . .
C9 C 0.6382(6) 0.0143(6) 0.4231(6) 0.046(3) Uani 1 1 d . . . . .
H9A H 0.653982 0.004383 0.376407 0.055 Uiso 1 1 calc R . . . .
C41 C 0.8891(5) 0.5473(5) 0.6468(5) 0.028(2) Uani 1 1 d . . . . .
H41 H 0.919423 0.579487 0.671290 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4939(5) 0.3438(7) 0.4716(6) 0.057(4) Uani 1 1 d D . . . .
H14A H 0.456637 0.344509 0.432575 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.495158 0.387862 0.497024 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.484556 0.307075 0.505944 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.6973(6) 0.7739(5) 0.2951(6) 0.039(3) Uani 1 1 d . . . . .
C45 C 0.7948(6) 0.2739(5) 0.6071(5) 0.036(3) Uani 1 1 d . . . . .
H45A H 0.835016 0.292222 0.636666 0.054 Uiso 1 1 calc GR . . . .
H45B H 0.808098 0.230383 0.585248 0.054 Uiso 1 1 calc GR . . . .
H45C H 0.755354 0.266287 0.637784 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.6150(6) 0.5566(5) 0.3113(6) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.589034 0.588951 0.281951 0.049 Uiso 1 1 calc R . . . .
C43 C 0.9838(5) 0.4582(5) 0.6785(6) 0.035(3) Uani 1 1 d . . . . .
C1 C 0.6200(4) 0.0986(5) 0.5202(6) 0.030(3) Uani 1 1 d . . . . .
C48 C 0.8703(5) 0.4731(5) 0.4407(6) 0.034(2) Uani 1 1 d . U . . .
H48A H 0.852321 0.519850 0.434192 0.050 Uiso 1 1 calc GR . . . .
H48B H 0.891026 0.458018 0.396049 0.050 Uiso 1 1 calc GR . . . .
H48C H 0.906349 0.472146 0.480975 0.050 Uiso 1 1 calc GR . . . .
C51 C 0.9030(6) 0.2049(5) 0.3449(6) 0.039(3) Uani 1 1 d . . . . .
H51 H 0.929538 0.174301 0.317390 0.046 Uiso 1 1 calc R . . . .
C31 C 0.8060(5) 0.6489(5) 0.6145(6) 0.034(3) Uani 1 1 d . . . . .
C56 C 0.8868(5) -0.0357(5) 0.4830(7) 0.044(3) Uani 1 1 d . . . . .
C37 C 0.8330(7) 0.8830(6) 0.7142(7) 0.056(4) Uani 1 1 d . . . . .
H37 H 0.856616 0.914551 0.746450 0.067 Uiso 1 1 calc R . . . .
C5 C 0.5470(5) -0.1427(6) 0.5517(7) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.527125 -0.177676 0.579739 0.053 Uiso 1 1 calc R . . . .
C52 C 0.8694(5) 0.1778(5) 0.4086(6) 0.035(3) Uani 1 1 d . . . . .
C39 C 0.8233(5) 0.7685(5) 0.6626(6) 0.040(3) Uani 1 1 d . . . . .
C40 C 0.8425(5) 0.6955(6) 0.6598(6) 0.042(3) Uani 1 1 d . . . . .
H40 H 0.881224 0.679689 0.690148 0.051 Uiso 1 1 calc R . . . .
C10 C 0.6426(6) 0.0801(5) 0.4498(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.661434 0.114777 0.420614 0.052 Uiso 1 1 calc R . . . .
C28 C 0.7510(7) 0.9061(6) 0.2911(7) 0.063(4) Uani 1 1 d . . . . .
H28 H 0.768990 0.951342 0.288878 0.075 Uiso 1 1 calc R . . . .
C2 C 0.5907(5) 0.0455(5) 0.5621(6) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.574842 0.055828 0.608639 0.042 Uiso 1 1 calc R . . . .
C53 C 0.8752(5) 0.1029(5) 0.4286(6) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.5849(5) -0.0232(5) 0.5349(6) 0.034(3) Uani 1 1 d . . . . .
C55 C 0.8344(6) 0.0111(6) 0.5076(7) 0.056(4) Uani 1 1 d . . . . .
H55 H 0.802481 -0.004161 0.541620 0.067 Uiso 1 1 calc R . . . .
C34 C 0.7633(6) 0.7907(5) 0.6178(6) 0.042(3) Uani 1 1 d . . . . .
C19 C 0.6804(6) 0.5787(5) 0.3473(6) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.9247(5) 0.0589(5) 0.4025(6) 0.038(3) Uani 1 1 d . . . . .
H62 H 0.954291 0.075168 0.366637 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5950(5) 0.2634(5) 0.6340(5) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.7250(6) 0.7407(6) 0.5717(7) 0.056(4) Uani 1 1 d . . . . .
H33 H 0.684815 0.754653 0.542291 0.068 Uiso 1 1 calc R . . . .
C15 C 0.5575(6) 0.2827(5) 0.7014(6) 0.046(3) Uani 1 1 d . U . . .
C16 C 0.5869(6) 0.4899(5) 0.3168(6) 0.036(3) Uani 1 1 d . U . . .
C7 C 0.6035(5) -0.1100(6) 0.4400(7) 0.045(3) Uani 1 1 d . . . . .
H7 H 0.621481 -0.122362 0.394959 0.054 Uiso 1 1 calc R . . . .
C57 C 0.8969(7) -0.1031(5) 0.5093(7) 0.054(3) Uani 1 1 d . . . . .
H57 H 0.867154 -0.119468 0.544925 0.065 Uiso 1 1 calc R . . . .
C46 C 0.9976(5) 0.3393(5) 0.4856(6) 0.043(3) Uani 1 1 d D . . . .
H46A H 1.004308 0.308435 0.444680 0.065 Uiso 1 1 calc GR . . . .
H46B H 1.035073 0.331657 0.523540 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.999180 0.386872 0.468897 0.065 Uiso 1 1 calc GR . . . .
C60 C 0.9855(7) -0.0570(6) 0.4030(6) 0.049(3) Uani 1 1 d . . . . .
H60 H 1.015387 -0.041842 0.366930 0.058 Uiso 1 1 calc R . . . .
C36 C 0.7746(6) 0.9040(6) 0.6702(7) 0.054(4) Uani 1 1 d . . . . .
H36 H 0.758846 0.950020 0.672761 0.065 Uiso 1 1 calc R . . . .
C4 C 0.5526(5) -0.0763(5) 0.5783(6) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.535750 -0.065265 0.624244 0.047 Uiso 1 1 calc R . . . .
C8 C 0.6092(5) -0.0403(5) 0.4663(6) 0.037(3) Uani 1 1 d . . . . .
C35 C 0.7396(6) 0.8594(6) 0.6235(7) 0.048(3) Uani 1 1 d . . . . .
H35 H 0.699406 0.874398 0.594797 0.057 Uiso 1 1 calc R . . . .
C029 C 0.6977(6) 0.2808(5) 0.3479(5) 0.039(3) Uani 1 1 d . . . . .
H02A H 0.673300 0.240792 0.366255 0.059 Uiso 1 1 calc GR . . . .
H02B H 0.740130 0.265796 0.324882 0.059 Uiso 1 1 calc GR . . . .
H02C H 0.666497 0.304855 0.312203 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.7570(8) 0.7901(6) 0.3388(7) 0.060(4) Uani 1 1 d . . . . .
C59 C 0.9939(6) -0.1233(6) 0.4304(6) 0.048(3) Uani 1 1 d . U . . .
H59 H 1.028888 -0.152520 0.412989 0.058 Uiso 1 1 calc R . . . .
C25 C 0.6716(6) 0.7033(6) 0.2976(6) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.631103 0.690893 0.267876 0.052 Uiso 1 1 calc R . . . .
C29 C 0.7847(7) 0.8614(7) 0.3369(7) 0.064(4) Uani 1 1 d . . . . .
H29 H 0.824613 0.874914 0.366814 0.076 Uiso 1 1 calc R . . . .
C61 C 0.9333(6) -0.0110(5) 0.4276(6) 0.043(3) Uani 1 1 d . . . . .
C20 C 0.7052(7) 0.6525(5) 0.3432(5) 0.044(3) Uani 1 1 d . . . . .
C54 C 0.8300(6) 0.0772(6) 0.4826(7) 0.053(3) Uani 1 1 d . . . . .
H54 H 0.796288 0.107068 0.501406 0.063 Uiso 1 1 calc R . . . .
C02H C 0.7354(6) 0.4118(6) 0.2209(5) 0.048(3) Uani 1 1 d D . . . .
H02D H 0.768430 0.419481 0.183091 0.072 Uiso 1 1 calc GR . . . .
H02E H 0.695258 0.442928 0.213441 0.072 Uiso 1 1 calc GR . . . .
H02F H 0.718713 0.364293 0.218488 0.072 Uiso 1 1 calc GR . . . .
C26 C 0.6646(6) 0.8231(6) 0.2500(7) 0.059(4) Uani 1 1 d . . . . .
H26 H 0.623520 0.811445 0.220714 0.071 Uiso 1 1 calc R . . . .
C58 C 0.9492(7) -0.1470(6) 0.4851(6) 0.052(3) Uani 1 1 d . . . . .
H58 H 0.954816 -0.191795 0.504663 0.062 Uiso 1 1 calc R . . . .
C21 C 0.7675(8) 0.6722(6) 0.3854(7) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.792618 0.638698 0.413852 0.082 Uiso 1 1 calc R . . . .
C27 C 0.6919(7) 0.8901(6) 0.2474(8) 0.071(4) Uani 1 1 d . . . . .
H27 H 0.670057 0.923512 0.216188 0.085 Uiso 1 1 calc R . . . .
C38 C 0.8568(6) 0.8147(5) 0.7106(7) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.895953 0.800231 0.741139 0.061 Uiso 1 1 calc R . . . .
C32 C 0.7473(6) 0.6713(6) 0.5705(7) 0.054(3) Uani 1 1 d . . . . .
H32 H 0.722435 0.639605 0.539513 0.065 Uiso 1 1 calc R . . . .
C22 C 0.7922(8) 0.7387(6) 0.3858(7) 0.071(4) Uani 1 1 d . . . . .
H22 H 0.832013 0.751017 0.416514 0.085 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
Co01 O006 2.055(6) . ?
Co01 O8 2.062(6) . ?
Co01 O00B 2.186(6) . ?
Co01 O13 2.045(6) . ?
Co01 O15 2.135(6) . ?
Co01 O14 2.018(6) . ?
Co02 O006 2.078(6) . ?
Co02 O8 2.131(6) . ?
Co02 O2 2.036(7) . ?
Co02 O7 2.049(6) . ?
Co02 O1 2.025(6) . ?
Co02 O3 2.196(6) . ?
Co03 O006 2.158(7) . ?
Co03 O7 2.054(6) . ?
Co03 O15 2.043(6) . ?
Co03 O4 2.039(7) . ?
Co03 O5 2.022(6) . ?
Co03 O9 2.209(6) . ?
Co04 O8 2.046(6) . ?
Co04 O7 2.129(6) . ?
Co04 O15 2.056(6) . ?
Co04 O11 2.024(6) . ?
Co04 O10 2.050(6) . ?
Co04 O12 2.173(6) . ?
F1 C43 1.347(11) . ?
O006 C47 1.408(11) . ?
O8 C45 1.416(11) . ?
F3 C43 1.330(11) . ?
F10 C50 1.345(11) . ?
F2 C43 1.349(11) . ?
O00B C44 1.424(11) . ?
F12 C50 1.339(11) . ?
F11 C50 1.319(11) . ?
O13 C42 1.285(11) . ?
O2 C13 1.306(11) . ?
O7 C029 1.412(11) . ?
F8 C15 1.305(12) . ?
O15 C48 1.418(11) . ?
O14 C30 1.244(11) . ?
O11 C52 1.246(11) . ?
F6 C17 1.321(12) . ?
O4 C16 1.289(11) . ?
O1 C11 1.266(11) . ?
O10 C49 1.278(11) . ?
O5 C19 1.251(12) . ?
F7 C15 1.376(13) . ?
F9 C15 1.353(12) . ?
O12 C46 1.445(11) . ?
F5 C17 1.356(13) . ?
O9 C02H 1.443(11) . ?
O3 C14 1.456(12) . ?
F4 C17 1.342(12) . ?
C42 C41 1.368(13) . ?
C42 C43 1.511(13) . ?
C49 C50 1.552(14) . ?
C49 C51 1.353(13) . ?
C11 C12 1.433(14) . ?
C11 C1 1.483(13) . ?
C17 C16 1.498(15) . ?
C6 C5 1.402(16) . ?
C6 C7 1.353(15) . ?
C30 C41 1.407(13) . ?
C30 C31 1.519(14) . ?
C12 C13 1.373(13) . ?
C9 C10 1.350(15) . ?
C9 C8 1.431(15) . ?
C24 C23 1.360(17) . ?
C24 C25 1.435(15) . ?
C24 C26 1.365(15) . ?
C18 C19 1.411(15) . ?
C18 C16 1.386(14) . ?
C1 C10 1.410(14) . ?
C1 C2 1.398(14) . ?
C51 C52 1.441(15) . ?
C31 C40 1.363(14) . ?
C31 C32 1.381(15) . ?
C56 C55 1.416(15) . ?
C56 C57 1.382(15) . ?
C56 C61 1.445(16) . ?
C37 C36 1.369(16) . ?
C37 C38 1.382(15) . ?
C5 C4 1.361(14) . ?
C52 C53 1.480(13) . ?
C39 C40 1.442(15) . ?
C39 C34 1.406(15) . ?
C39 C38 1.364(15) . ?
C28 C29 1.322(17) . ?
C28 C27 1.350(18) . ?
C2 C3 1.406(14) . ?
C53 C62 1.357(14) . ?
C53 C54 1.417(15) . ?
C3 C4 1.438(14) . ?
C3 C8 1.385(15) . ?
C55 C54 1.343(16) . ?
C34 C33 1.430(15) . ?
C34 C35 1.391(15) . ?
C19 C20 1.489(15) . ?
C62 C61 1.418(14) . ?
C13 C15 1.488(15) . ?
C33 C32 1.392(16) . ?
C7 C8 1.416(14) . ?
C57 C58 1.379(16) . ?
C60 C59 1.366(15) . ?
C60 C61 1.405(15) . ?
C36 C35 1.341(16) . ?
C23 C29 1.460(17) . ?
C23 C22 1.432(17) . ?
C59 C58 1.408(16) . ?
C25 C20 1.397(15) . ?
C20 C21 1.402(17) . ?
C26 C27 1.381(17) . ?
C21 C22 1.352(17) . ?

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
O006 Co01 O8 85.1(2) . . ?
O006 Co01 O00B 89.7(2) . . ?
O006 Co01 O15 81.6(2) . . ?
O8 Co01 O00B 90.8(2) . . ?
O8 Co01 O15 82.3(2) . . ?
O13 Co01 O006 174.7(3) . . ?
O13 Co01 O8 92.3(2) . . ?
O13 Co01 O00B 95.0(2) . . ?
O13 Co01 O15 93.5(2) . . ?
O15 Co01 O00B 169.3(2) . . ?
O14 Co01 O006 95.0(2) . . ?
O14 Co01 O8 178.5(3) . . ?
O14 Co01 O00B 90.8(3) . . ?
O14 Co01 O13 87.5(2) . . ?
O14 Co01 O15 96.2(2) . . ?
O006 Co02 O8 82.8(2) . . ?
O006 Co02 O3 90.0(2) . . ?
O8 Co02 O3 168.7(2) . . ?
O2 Co02 O006 92.0(3) . . ?
O2 Co02 O8 93.0(2) . . ?
O2 Co02 O7 174.1(2) . . ?
O2 Co02 O3 95.9(3) . . ?
O7 Co02 O006 84.8(2) . . ?
O7 Co02 O8 81.7(2) . . ?
O7 Co02 O3 89.0(2) . . ?
O1 Co02 O006 178.8(3) . . ?
O1 Co02 O8 96.0(2) . . ?
O1 Co02 O2 87.9(3) . . ?
O1 Co02 O7 95.1(3) . . ?
O1 Co02 O3 91.3(2) . . ?
O006 Co03 O9 169.4(2) . . ?
O7 Co03 O006 82.7(2) . . ?
O7 Co03 O9 90.0(2) . . ?
O15 Co03 O006 81.3(2) . . ?
O15 Co03 O7 84.3(2) . . ?
O15 Co03 O9 90.3(2) . . ?
O4 Co03 O006 93.0(3) . . ?
O4 Co03 O7 93.2(3) . . ?
O4 Co03 O15 174.1(3) . . ?
O4 Co03 O9 95.1(3) . . ?
O5 Co03 O006 98.6(3) . . ?
O5 Co03 O7 178.0(3) . . ?
O5 Co03 O15 94.2(3) . . ?
O5 Co03 O4 88.4(3) . . ?
O5 Co03 O9 88.5(3) . . ?
O8 Co04 O7 81.8(2) . . ?
O8 Co04 O15 84.7(2) . . ?
O8 Co04 O10 174.6(2) . . ?
O8 Co04 O12 90.3(2) . . ?
O7 Co04 O12 170.6(2) . . ?
O15 Co04 O7 82.2(2) . . ?
O15 Co04 O12 92.2(2) . . ?
O11 Co04 O8 95.1(2) . . ?
O11 Co04 O7 96.0(2) . . ?
O11 Co04 O15 178.1(3) . . ?
O11 Co04 O10 88.0(3) . . ?
O11 Co04 O12 89.7(3) . . ?
O10 Co04 O7 93.5(2) . . ?
O10 Co04 O15 92.0(2) . . ?
O10 Co04 O12 94.2(2) . . ?
Co01 O006 Co02 96.4(2) . . ?
Co01 O006 Co03 97.9(3) . . ?
Co02 O006 Co03 93.7(2) . . ?
C47 O006 Co01 119.6(6) . . ?
C47 O006 Co02 124.1(5) . . ?
C47 O006 Co03 119.0(6) . . ?
Co01 O8 Co02 94.6(2) . . ?
Co04 O8 Co01 97.1(2) . . ?
Co04 O8 Co02 98.1(2) . . ?
C45 O8 Co01 123.2(5) . . ?
C45 O8 Co02 118.6(5) . . ?
C45 O8 Co04 119.6(5) . . ?
C44 O00B Co01 126.8(5) . . ?
C42 O13 Co01 125.0(6) . . ?
C13 O2 Co02 124.0(6) . . ?
Co02 O7 Co03 97.7(3) . . ?
Co02 O7 Co04 98.1(3) . . ?
Co03 O7 Co04 94.8(2) . . ?
C029 O7 Co02 120.1(6) . . ?
C029 O7 Co03 123.1(6) . . ?
C029 O7 Co04 117.4(6) . . ?
Co03 O15 Co01 99.0(2) . . ?
Co03 O15 Co04 97.4(2) . . ?
Co04 O15 Co01 94.6(2) . . ?
C48 O15 Co01 118.3(5) . . ?
C48 O15 Co03 120.8(5) . . ?
C48 O15 Co04 121.2(5) . . ?
C30 O14 Co01 130.3(6) . . ?
C52 O11 Co04 130.4(6) . . ?
C16 O4 Co03 123.2(6) . . ?
C11 O1 Co02 131.2(6) . . ?
C49 O10 Co04 122.4(6) . . ?
C19 O5 Co03 130.6(7) . . ?
C46 O12 Co04 127.0(5) . . ?
C02H O9 Co03 124.8(6) . . ?
C14 O3 Co02 125.4(6) . . ?
O13 C42 C41 128.6(8) . . ?
O13 C42 C43 111.2(8) . . ?
C41 C42 C43 120.1(9) . . ?
O10 C49 C50 109.9(8) . . ?
O10 C49 C51 131.4(10) . . ?
C51 C49 C50 118.7(9) . . ?
O1 C11 C12 122.5(9) . . ?
O1 C11 C1 117.0(8) . . ?
C12 C11 C1 120.5(9) . . ?
F10 C50 C49 109.8(7) . . ?
F12 C50 F10 106.9(7) . . ?
F12 C50 C49 114.4(8) . . ?
F11 C50 F10 106.9(8) . . ?
F11 C50 F12 106.7(7) . . ?
F11 C50 C49 111.7(8) . . ?
F6 C17 F5 105.7(9) . . ?
F6 C17 F4 105.7(9) . . ?
F6 C17 C16 114.0(9) . . ?
F5 C17 C16 110.6(9) . . ?
F4 C17 F5 104.9(8) . . ?
F4 C17 C16 115.2(9) . . ?
C7 C6 C5 122.8(10) . . ?
O14 C30 C41 124.4(9) . . ?
O14 C30 C31 115.7(8) . . ?
C41 C30 C31 119.9(8) . . ?
C13 C12 C11 123.3(9) . . ?
C10 C9 C8 120.1(10) . . ?
C42 C41 C30 123.6(9) . . ?
C23 C24 C25 117.3(10) . . ?
C23 C24 C26 120.7(11) . . ?
C26 C24 C25 122.0(10) . . ?
C16 C18 C19 124.1(10) . . ?
F1 C43 F2 105.4(8) . . ?
F1 C43 C42 114.4(8) . . ?
F3 C43 F1 107.6(8) . . ?
F3 C43 F2 105.6(7) . . ?
F3 C43 C42 112.3(8) . . ?
F2 C43 C42 111.0(8) . . ?
C10 C1 C11 118.8(9) . . ?
C2 C1 C11 124.0(9) . . ?
C2 C1 C10 117.1(9) . . ?
C49 C51 C52 123.4(9) . . ?
C40 C31 C30 123.2(9) . . ?
C40 C31 C32 119.5(10) . . ?
C32 C31 C30 117.3(9) . . ?
C55 C56 C61 117.8(10) . . ?
C57 C56 C55 124.4(11) . . ?
C57 C56 C61 117.9(10) . . ?
C36 C37 C38 119.7(11) . . ?
C4 C5 C6 119.5(10) . . ?
O11 C52 C51 122.0(9) . . ?
O11 C52 C53 117.0(9) . . ?
C51 C52 C53 120.9(9) . . ?
C34 C39 C40 117.7(9) . . ?
C38 C39 C40 123.0(10) . . ?
C38 C39 C34 119.1(10) . . ?
C31 C40 C39 122.5(9) . . ?
C9 C10 C1 122.8(10) . . ?
C29 C28 C27 123.9(12) . . ?
C1 C2 C3 120.9(10) . . ?
C62 C53 C52 123.8(9) . . ?
C62 C53 C54 118.1(9) . . ?
C54 C53 C52 117.8(9) . . ?
C2 C3 C4 119.6(10) . . ?
C8 C3 C2 120.8(10) . . ?
C8 C3 C4 119.5(9) . . ?
C54 C55 C56 121.3(11) . . ?
C39 C34 C33 118.9(9) . . ?
C35 C34 C39 119.2(10) . . ?
C35 C34 C33 121.7(10) . . ?
O5 C19 C18 122.2(10) . . ?
O5 C19 C20 116.2(9) . . ?
C18 C19 C20 121.5(9) . . ?
C53 C62 C61 122.6(10) . . ?
O2 C13 C12 129.8(9) . . ?
O2 C13 C15 110.7(8) . . ?
C12 C13 C15 119.5(9) . . ?
C32 C33 C34 120.5(10) . . ?
F8 C15 F7 106.6(8) . . ?
F8 C15 F9 106.3(9) . . ?
F8 C15 C13 114.7(9) . . ?
F7 C15 C13 109.8(9) . . ?
F9 C15 F7 103.8(9) . . ?
F9 C15 C13 114.7(8) . . ?
O4 C16 C17 111.0(8) . . ?
O4 C16 C18 129.6(10) . . ?
C18 C16 C17 119.4(9) . . ?
C6 C7 C8 118.5(11) . . ?
C58 C57 C56 122.9(11) . . ?
C59 C60 C61 122.1(11) . . ?
C35 C36 C37 121.2(11) . . ?
C5 C4 C3 119.5(10) . . ?
C3 C8 C9 118.2(9) . . ?
C3 C8 C7 120.1(10) . . ?
C7 C8 C9 121.7(10) . . ?
C36 C35 C34 120.2(11) . . ?
C24 C23 C29 118.5(11) . . ?
C24 C23 C22 121.1(11) . . ?
C22 C23 C29 120.4(12) . . ?
C60 C59 C58 119.7(10) . . ?
C20 C25 C24 122.3(10) . . ?
C28 C29 C23 117.7(12) . . ?
C62 C61 C56 118.0(10) . . ?
C60 C61 C56 118.2(10) . . ?
C60 C61 C62 123.7(10) . . ?
C25 C20 C19 124.0(10) . . ?
C25 C20 C21 117.4(10) . . ?
C21 C20 C19 118.5(10) . . ?
C55 C54 C53 122.1(10) . . ?
C24 C26 C27 120.5(12) . . ?
C57 C58 C59 119.1(10) . . ?
C22 C21 C20 121.7(12) . . ?
C28 C27 C26 118.7(12) . . ?
C39 C38 C37 120.5(11) . . ?
C31 C32 C33 120.9(11) . . ?
C21 C22 C23 120.0(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.511
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_wy-10
_database_code_depnum_ccdc_archive 'CCDC 2100781'
loop_
_audit_author_name
_audit_author_address
wy
;NingXia University
China
;
_audit_update_record             
;
2021-08-01 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 Co F6 N2 O4'
_chemical_formula_sum            'C40 H28 Co F6 N2 O4'
_chemical_formula_weight         773.57
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C4A-A2G-ACE3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   17.8736(6)
_cell_length_b                   12.7580(4)
_cell_length_c                   17.6747(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.774(5)
_cell_angle_gamma                90
_cell_volume                     3598.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3411
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.6040
_cell_measurement_theta_min      4.4330
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12011
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         4.437
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -15.00   1.00   20.00    --  -39.95 -57.00 -90.00   93
  2  ω    -92.00  -2.00   1.00   20.00    --  -39.95 125.00  60.00   90
  3  ω     37.00 131.00   1.00   70.00    --  105.48 -77.00 -90.00   94
  4  ω     40.00  70.00   1.00   70.00    --  105.48 -45.00   0.00   30
  5  ω    101.00 127.00   1.00   70.00    --  105.48 -45.00   0.00   26
  6  ω     83.00 175.00   1.00   70.00    --  105.48  30.00  30.00   92
  7  ω     33.00 128.00   1.00   70.00    --  105.48 -45.00 120.00   95
  8  ω     28.00  78.00   1.00   70.00    --  105.48 -94.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0523938000
_diffrn_orient_matrix_UB_12      0.1001822000
_diffrn_orient_matrix_UB_13      0.0356140000
_diffrn_orient_matrix_UB_21      0.0458761000
_diffrn_orient_matrix_UB_22      -0.0526710000
_diffrn_orient_matrix_UB_23      0.0874832000
_diffrn_orient_matrix_UB_31      0.0667833000
_diffrn_orient_matrix_UB_32      -0.0423438000
_diffrn_orient_matrix_UB_33      -0.0245782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4284
_reflns_number_total             6294
_reflns_odcompleteness_completeness 97.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.041
_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)+(0.1170P)²+4.2679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2167
_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(F6A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F4)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: F4(0.5) F5(0.5) F6(0.5) F4A(0.5) F5A(0.5) F6A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26), C29(H29),
  C31(H31), C32(H32), C35(H35), C36(H36), C38(H38)
4.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.18535(4) 0.60463(7) 0.19253(5) 0.0331(2) Uani 1 1 d . . . . .
F1 F 0.1634(3) 0.9687(3) 0.0383(2) 0.0905(15) Uani 1 1 d . . . . .
F2 F 0.1338(4) 0.8272(4) -0.0324(3) 0.1078(18) Uani 1 1 d . . . . .
F3 F 0.0491(3) 0.8911(4) 0.0020(4) 0.1112(19) Uani 1 1 d . . . . .
O1 O 0.2077(2) 0.7271(3) 0.2755(2) 0.0379(8) Uani 1 1 d . . . . .
O2 O 0.1392(2) 0.7170(3) 0.0981(2) 0.0393(8) Uani 1 1 d . . . . .
O3 O 0.30195(19) 0.6262(3) 0.1981(2) 0.0373(8) Uani 1 1 d . . . . .
O4 O 0.2429(2) 0.5124(3) 0.3000(2) 0.0379(8) Uani 1 1 d . . . . .
N1 N 0.0689(3) 0.5610(4) 0.1846(3) 0.0415(10) Uani 1 1 d . . . . .
N2 N 0.1493(2) 0.4800(3) 0.1051(3) 0.0354(9) Uani 1 1 d . . . . .
C1 C 0.2799(4) 0.8327(5) 0.4229(4) 0.0528(15) Uani 1 1 d . . . . .
H1 H 0.2501 0.7719 0.4201 0.063 Uiso 1 1 calc R . . . .
C2 C 0.3232(4) 0.8826(5) 0.4976(4) 0.0619(17) Uani 1 1 d . . . . .
H2 H 0.3219 0.8564 0.5461 0.074 Uiso 1 1 calc R . . . .
C3 C 0.3715(3) 0.9758(4) 0.5037(3) 0.0433(13) Uani 1 1 d . . . . .
C4 C 0.4180(4) 1.0245(5) 0.5835(3) 0.0519(15) Uani 1 1 d . . . . .
H4 H 0.4192 0.9957 0.6324 0.062 Uiso 1 1 calc R . . . .
C5 C 0.4612(4) 1.1144(5) 0.5876(4) 0.0579(17) Uani 1 1 d . . . . .
H5 H 0.4916 1.1474 0.6395 0.069 Uiso 1 1 calc R . . . .
C6 C 0.4598(4) 1.1576(5) 0.5134(5) 0.0633(18) Uani 1 1 d . . . . .
H6 H 0.4887 1.2191 0.5158 0.076 Uiso 1 1 calc R . . . .
C7 C 0.4153(4) 1.1072(6) 0.4379(4) 0.0589(16) Uani 1 1 d . . . . .
H7 H 0.4157 1.1345 0.3893 0.071 Uiso 1 1 calc R . . . .
C8 C 0.3706(3) 1.0189(5) 0.4314(3) 0.0443(13) Uani 1 1 d . . . . .
C9 C 0.3209(3) 0.9633(5) 0.3499(4) 0.0477(14) Uani 1 1 d . . . . .
H9 H 0.3175 0.9895 0.2994 0.057 Uiso 1 1 calc R . . . .
C10 C 0.2807(4) 0.8738(4) 0.3509(4) 0.0448(13) Uani 1 1 d . . . . .
C11 C 0.2300(3) 0.8136(5) 0.2684(3) 0.0444(13) Uani 1 1 d . . . . .
C12 C 0.2100(4) 0.8628(5) 0.1880(4) 0.0497(14) Uani 1 1 d . . . . .
H12 H 0.2271 0.9315 0.1875 0.060 Uiso 1 1 calc R . . . .
C13 C 0.1647(3) 0.8094(5) 0.1092(4) 0.0507(15) Uani 1 1 d . . . . .
C14 C 0.1332(4) 0.8753(5) 0.0313(4) 0.0591(18) Uani 1 1 d . . . . .
C15 C 0.4298(3) 0.7523(4) 0.2019(3) 0.0419(12) Uani 1 1 d . . . . .
H15 H 0.3756 0.7772 0.1698 0.050 Uiso 1 1 calc R . . . .
C16 C 0.4967(4) 0.7962(5) 0.1952(4) 0.0517(14) Uani 1 1 d . . . . .
H16 H 0.4875 0.8526 0.1588 0.062 Uiso 1 1 calc R . . . .
C17 C 0.5800(3) 0.7573(4) 0.2428(3) 0.0375(11) Uani 1 1 d . . . . .
C18 C 0.6511(4) 0.8001(5) 0.2380(5) 0.0595(17) Uani 1 1 d . . . . .
H18 H 0.6442 0.8587 0.2042 0.071 Uiso 1 1 calc R . . . .
C19 C 0.7273(4) 0.7589(6) 0.2804(5) 0.0622(18) Uani 1 1 d . . . . .
H19 H 0.7725 0.7872 0.2748 0.075 Uiso 1 1 calc R . . . .
C20 C 0.7385(4) 0.6746(6) 0.3323(4) 0.0611(17) Uani 1 1 d . . . . .
H20 H 0.7921 0.6469 0.3618 0.073 Uiso 1 1 calc R . . . .
C21 C 0.6757(4) 0.6303(5) 0.3425(4) 0.0509(14) Uani 1 1 d . . . . .
H21 H 0.6861 0.5736 0.3789 0.061 Uiso 1 1 calc R . . . .
C22 C 0.5917(3) 0.6711(4) 0.2963(3) 0.0428(12) Uani 1 1 d . . . . .
C23 C 0.5244(4) 0.6285(4) 0.3058(3) 0.0442(13) Uani 1 1 d . . . . .
H23 H 0.5326 0.5736 0.3433 0.053 Uiso 1 1 calc R . . . .
C24 C 0.4453(3) 0.6696(4) 0.2582(3) 0.0397(12) Uani 1 1 d . . . . .
C25 C 0.3697(3) 0.6231(4) 0.2657(3) 0.0419(12) Uani 1 1 d . . . . .
C26 C 0.3801(3) 0.5835(5) 0.3438(3) 0.0459(13) Uani 1 1 d . . . . .
H26 H 0.4321 0.5912 0.3906 0.055 Uiso 1 1 calc R . . . .
C27 C 0.3160(3) 0.5329(5) 0.3547(4) 0.0472(13) Uani 1 1 d . . . . .
C28 C 0.3378(4) 0.4899(5) 0.4423(4) 0.0496(14) Uani 1 1 d . . . . .
C29 C 0.0333(3) 0.6058(6) 0.2286(4) 0.0529(15) Uani 1 1 d . . . . .
H29 H 0.0603 0.6627 0.2628 0.064 Uiso 1 1 calc R . . . .
C30 C -0.0427(4) 0.5719(7) 0.2262(4) 0.066(2) Uani 1 1 d . . . . .
C31 C -0.0799(4) 0.4879(7) 0.1737(4) 0.071(2) Uani 1 1 d . . . . .
H31 H -0.1303 0.4623 0.1695 0.085 Uiso 1 1 calc R . . . .
C32 C -0.0450(3) 0.4406(6) 0.1273(4) 0.0562(16) Uani 1 1 d . . . . .
H32 H -0.0716 0.3845 0.0917 0.067 Uiso 1 1 calc R . . . .
C33 C 0.0310(3) 0.4783(4) 0.1345(3) 0.0394(12) Uani 1 1 d . . . . .
C34 C 0.0753(3) 0.4341(4) 0.0890(3) 0.0372(11) Uani 1 1 d . . . . .
C35 C 0.0456(3) 0.3498(4) 0.0338(3) 0.0455(13) Uani 1 1 d . . . . .
H35 H -0.0053 0.3188 0.0232 0.055 Uiso 1 1 calc R . . . .
C36 C 0.0917(3) 0.3124(5) -0.0052(4) 0.0505(14) Uani 1 1 d . . . . .
H36 H 0.0715 0.2564 -0.0427 0.061 Uiso 1 1 calc R . . . .
C37 C 0.1684(3) 0.3577(5) 0.0113(4) 0.0466(13) Uani 1 1 d . . . . .
C38 C 0.1932(3) 0.4415(4) 0.0671(3) 0.0419(12) Uani 1 1 d . . . . .
H38 H 0.2441 0.4733 0.0789 0.050 Uiso 1 1 calc R . . . .
C39 C 0.2223(4) 0.3178(6) -0.0278(4) 0.0638(18) Uani 1 1 d . . . . .
H39A H 0.2272 0.3710 -0.0637 0.096 Uiso 1 1 calc GR . . . .
H39B H 0.1971 0.2564 -0.0608 0.096 Uiso 1 1 calc GR . . . .
H39C H 0.2769 0.3007 0.0161 0.096 Uiso 1 1 calc GR . . . .
C40 C -0.0796(5) 0.6268(8) 0.2762(5) 0.094(3) Uani 1 1 d . . . . .
H40A H -0.0382 0.6720 0.3172 0.141 Uiso 1 1 calc GR . . . .
H40B H -0.0974 0.5760 0.3047 0.141 Uiso 1 1 calc GR . . . .
H40C H -0.1268 0.6678 0.2387 0.141 Uiso 1 1 calc GR . . . .
F4 F 0.2857(6) 0.5337(10) 0.4694(5) 0.084(3) Uani 0.5 1 d . U P A 1
F5 F 0.4135(5) 0.5104(12) 0.5002(5) 0.074(3) Uani 0.5 1 d . U P A 1
F6 F 0.3273(10) 0.3897(8) 0.4423(8) 0.082(4) Uani 0.5 1 d . U P A 1
F4A F 0.2864(10) 0.4261(17) 0.4474(9) 0.131(6) Uani 0.5 1 d . U P A 2
F5A F 0.3737(14) 0.5484(15) 0.5072(9) 0.158(7) Uani 0.5 1 d . U P A 2
F6A F 0.4050(12) 0.4333(16) 0.4611(12) 0.158(6) Uani 0.5 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
Co1 O1 2.055(4) . ?
Co1 O2 2.069(4) . ?
Co1 O3 2.060(3) . ?
Co1 O4 2.071(3) . ?
Co1 N1 2.097(4) . ?
Co1 N2 2.106(4) . ?
F1 C14 1.291(7) . ?
F2 C14 1.286(8) . ?
F3 C14 1.366(9) . ?
O1 C11 1.199(7) . ?
O2 C13 1.247(7) . ?
O3 C25 1.263(6) . ?
O4 C27 1.253(6) . ?
N1 C29 1.334(7) . ?
N1 C33 1.347(7) . ?
N2 C34 1.354(6) . ?
N2 C38 1.336(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.351(8) . ?
C1 C10 1.382(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.444(9) . ?
C3 C4 1.419(7) . ?
C3 C8 1.385(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(9) . ?
C8 C9 1.488(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.354(8) . ?
C10 C11 1.531(8) . ?
C11 C12 1.443(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.429(8) . ?
C13 C14 1.491(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(8) . ?
C15 C24 1.389(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.430(8) . ?
C17 C18 1.420(8) . ?
C17 C22 1.404(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.332(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.339(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.445(8) . ?
C22 C23 1.396(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(8) . ?
C24 C25 1.534(7) . ?
C25 C26 1.400(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.403(8) . ?
C27 C28 1.519(8) . ?
C28 F4 1.346(10) . ?
C28 F5 1.303(10) . ?
C28 F6 1.291(12) . ?
C28 F4A 1.261(14) . ?
C28 F5A 1.274(14) . ?
C28 F6A 1.309(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.409(8) . ?
C30 C31 1.377(10) . ?
C30 C40 1.493(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(7) . ?
C33 C34 1.471(8) . ?
C34 C35 1.387(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(8) . ?
C37 C38 1.384(8) . ?
C37 C39 1.505(8) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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 85.87(14) . . ?
O1 Co1 O3 89.84(14) . . ?
O1 Co1 O4 85.43(14) . . ?
O1 Co1 N1 96.74(16) . . ?
O1 Co1 N2 174.02(14) . . ?
O2 Co1 O4 170.46(14) . . ?
O2 Co1 N1 96.12(16) . . ?
O2 Co1 N2 92.98(15) . . ?
O3 Co1 O2 88.46(14) . . ?
O3 Co1 O4 87.62(13) . . ?
O3 Co1 N1 172.22(17) . . ?
O3 Co1 N2 96.00(15) . . ?
O4 Co1 N1 88.78(15) . . ?
O4 Co1 N2 96.08(15) . . ?
N1 Co1 N2 77.53(17) . . ?
C11 O1 Co1 126.3(4) . . ?
C13 O2 Co1 122.9(3) . . ?
C25 O3 Co1 124.0(3) . . ?
C27 O4 Co1 120.2(3) . . ?
C29 N1 Co1 124.5(4) . . ?
C29 N1 C33 119.2(5) . . ?
C33 N1 Co1 116.2(3) . . ?
C34 N2 Co1 115.3(3) . . ?
C38 N2 Co1 126.3(3) . . ?
C38 N2 C34 118.3(4) . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C10 118.8(6) . . ?
C10 C1 H1 120.6 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(6) . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.9(5) . . ?
C8 C3 C2 120.0(5) . . ?
C8 C3 C4 120.1(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(6) . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C9 117.2(5) . . ?
C7 C8 C3 119.4(5) . . ?
C7 C8 C9 123.4(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C1 C10 C11 116.1(5) . . ?
C9 C10 C1 123.8(5) . . ?
C9 C10 C11 120.1(5) . . ?
O1 C11 C10 116.4(5) . . ?
O1 C11 C12 123.8(5) . . ?
C12 C11 C10 119.8(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
O2 C13 C12 127.6(5) . . ?
O2 C13 C14 115.3(5) . . ?
C12 C13 C14 116.4(5) . . ?
F1 C14 F3 104.0(6) . . ?
F1 C14 C13 117.6(5) . . ?
F2 C14 F1 110.8(6) . . ?
F2 C14 F3 100.5(5) . . ?
F2 C14 C13 113.0(6) . . ?
F3 C14 C13 109.0(6) . . ?
C16 C15 H15 120.9 . . ?
C16 C15 C24 118.1(5) . . ?
C24 C15 H15 120.9 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 123.7(6) . . ?
C22 C17 C16 117.9(5) . . ?
C22 C17 C18 118.4(5) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(6) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(6) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.9(6) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 117.6(5) . . ?
C23 C22 C17 120.7(5) . . ?
C23 C22 C21 121.7(5) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23 120.6 . . ?
C15 C24 C25 117.1(5) . . ?
C23 C24 C15 122.9(5) . . ?
C23 C24 C25 120.0(5) . . ?
O3 C25 C24 114.3(5) . . ?
O3 C25 C26 126.1(5) . . ?
C26 C25 C24 119.5(5) . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C27 123.2(5) . . ?
C27 C26 H26 118.4 . . ?
O4 C27 C26 128.5(5) . . ?
O4 C27 C28 114.2(5) . . ?
C26 C27 C28 117.2(5) . . ?
F4 C28 C27 108.2(6) . . ?
F5 C28 C27 115.2(6) . . ?
F5 C28 F4 106.1(9) . . ?
F6 C28 C27 112.7(7) . . ?
F6 C28 F4 106.7(9) . . ?
F6 C28 F5 107.4(10) . . ?
F4A C28 C27 116.5(8) . . ?
F4A C28 F5A 113.7(13) . . ?
F4A C28 F6A 104.0(13) . . ?
F5A C28 C27 120.0(10) . . ?
F5A C28 F6A 93.5(12) . . ?
F6A C28 C27 104.0(10) . . ?
N1 C29 H29 118.0 . . ?
N1 C29 C30 123.9(6) . . ?
C30 C29 H29 118.0 . . ?
C29 C30 C40 121.0(7) . . ?
C31 C30 C29 115.2(6) . . ?
C31 C30 C40 123.8(6) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(6) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.7(6) . . ?
C33 C32 H32 120.6 . . ?
N1 C33 C32 120.8(5) . . ?
N1 C33 C34 115.1(4) . . ?
C32 C33 C34 124.0(5) . . ?
N2 C34 C33 115.7(5) . . ?
N2 C34 C35 120.7(5) . . ?
C35 C34 C33 123.5(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(5) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C39 122.5(5) . . ?
C38 C37 C36 116.0(5) . . ?
C38 C37 C39 121.5(5) . . ?
N2 C38 C37 124.7(5) . . ?
N2 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.709
####################################################################### 
# 
# 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_exp_3072
_database_code_depnum_ccdc_archive 'CCDC 2100779'
loop_
_audit_author_name
_audit_author_address
wy
;NingXia University
China
;
_audit_update_record             
;
2021-08-01 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Co F6 O6'
_chemical_formula_sum            'C30 H24 Co F6 O6'
_chemical_formula_weight         653.42
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C4A-A2G-ACE3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   5.2383(6)
_cell_length_b                   10.7061(13)
_cell_length_c                   12.8155(17)
_cell_angle_alpha                109.816(12)
_cell_angle_beta                 91.495(10)
_cell_angle_gamma                92.628(9)
_cell_volume                     674.79(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    374
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      63.9570
_cell_measurement_theta_min      4.3510
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3631
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -15.00   1.00    8.00    --  -39.45 -57.00 -30.00   89
  2  ω    -66.00  34.00   1.00    8.00    --  -39.45  57.00 120.00  100
  3  ω    -90.00  -2.00   1.00    8.00    --  -39.45 125.00-180.00   88
  4  ω     95.00 129.00   1.00   12.00    --  105.48 125.00 -60.00   34
  5  ω     44.00  94.00   1.00   12.00    --  105.48 -45.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1748374000
_diffrn_orient_matrix_UB_12      0.0305599000
_diffrn_orient_matrix_UB_13      -0.0857401000
_diffrn_orient_matrix_UB_21      0.2311112000
_diffrn_orient_matrix_UB_22      0.0660287000
_diffrn_orient_matrix_UB_23      -0.0376370000
_diffrn_orient_matrix_UB_31      0.0535957000
_diffrn_orient_matrix_UB_32      -0.1351208000
_diffrn_orient_matrix_UB_33      -0.0872233000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1557
_reflns_number_total             2340
_reflns_odcompleteness_completeness 42.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 C15-H3
 1.925081 with sigma of 0.02
 Co01-H3
 2.724856 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H10A(0.5) H10(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C6A(0.5) H6A(0.5) C7A(0.5) H7A(0.5) C11A(0.5)
 H11A(0.5) C12A(0.5) H12A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C9(H9), C10(H10A), C10(H10), C14(H14), C6(H6), C7(H7), C11(H11),
 C12(H12), C6A(H6A), C7A(H7A), C11A(H11A), C12A(H12A)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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
Co01 Co 0.5000 0.0000 0.0000 0.0301(4) Uani 1 2 d DS T P . .
F1 F 0.3036(7) 0.5091(3) 0.1411(3) 0.0485(9) Uani 1 1 d . . . . .
F2 F 0.2602(8) 0.3896(4) -0.0304(3) 0.0520(10) Uani 1 1 d . . . . .
F3 F -0.0314(6) 0.3794(3) 0.0827(4) 0.0507(10) Uani 1 1 d . . . . .
O1 O 0.6623(7) 0.0897(3) 0.1552(3) 0.0314(9) Uani 1 1 d . . . . .
O2 O 0.2953(7) 0.1633(4) 0.0156(3) 0.0320(9) Uani 1 1 d . . . . .
O3 O 0.7991(7) 0.0802(4) -0.0721(4) 0.0395(10) Uani 1 1 d D . . . .
H3 H 0.950(4) 0.103(6) -0.042(4) 0.059 Uiso 1 1 d DR . . . .
C1 C 0.2204(11) 0.3895(5) 0.0718(5) 0.0351(13) Uani 1 1 d . . . . .
C2 C 0.3488(9) 0.2752(5) 0.0930(5) 0.0302(12) Uani 1 1 d . . . . .
C3 C 0.4953(11) 0.3012(6) 0.1881(5) 0.0371(13) Uani 1 1 d . . . . .
H3A H 0.5041 0.3883 0.2373 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6380(10) 0.2069(6) 0.2200(5) 0.0328(12) Uani 1 1 d . . . . .
C5 C 0.7606(11) 0.2455(6) 0.3314(5) 0.0358(13) Uani 1 1 d . . . . .
C8 C 0.9819(13) 0.3048(7) 0.5475(6) 0.0481(16) Uani 1 1 d . U . . .
C9 C 1.0944(15) 0.3305(8) 0.6546(6) 0.059(2) Uani 1 1 d . U . . .
H9 H 1.0458 0.4038 0.7126 0.070 Uiso 1 1 calc R . . . .
C10 C 1.2645(13) 0.2551(7) 0.6754(6) 0.0498(16) Uani 1 1 d . U . . .
H10A H 1.2918 0.2491 0.7455 0.060 Uiso 0.5 1 calc R . . A 2
H10 H 1.3821 0.2874 0.7354 0.060 Uiso 0.5 1 calc R . . B 1
C13 C 1.0541(13) 0.1995(6) 0.4615(6) 0.0457(16) Uani 1 1 d . U . . .
C14 C 0.9413(13) 0.1728(6) 0.3542(6) 0.0480(16) Uani 1 1 d . U . . .
H14 H 0.9954 0.1010 0.2964 0.058 Uiso 1 1 calc R . . . .
C15 C 0.7536(12) 0.1423(6) -0.1521(5) 0.0433(15) Uani 1 1 d D . . . .
H15A H 0.6043 0.1001 -0.1977 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.8986 0.1341 -0.1977 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.7270 0.2347 -0.1150 0.065 Uiso 1 1 calc GR . . . .
C6 C 0.763(2) 0.3851(12) 0.4146(10) 0.037(3) Uani 0.5 1 d . U . C 1
H6 H 0.6871 0.4518 0.3955 0.045 Uiso 0.5 1 calc R . . C 1
C7 C 0.876(2) 0.4130(11) 0.5178(10) 0.035(3) Uani 0.5 1 d . U . C 1
H7 H 0.8861 0.4994 0.5684 0.042 Uiso 0.5 1 calc R . . C 1
C11 C 1.260(2) 0.1190(12) 0.6004(11) 0.042(3) Uani 0.5 1 d . U . D 1
H11 H 1.3271 0.0528 0.6229 0.050 Uiso 0.5 1 calc R . . D 1
C12 C 1.156(2) 0.0906(12) 0.4963(11) 0.039(3) Uani 0.5 1 d . U . D 1
H12 H 1.1471 0.0037 0.4467 0.046 Uiso 0.5 1 calc R . . D 1
C6A C 0.624(2) 0.3216(11) 0.4246(10) 0.032(2) Uani 0.5 1 d . U . C 2
H6A H 0.4670 0.3537 0.4138 0.038 Uiso 0.5 1 calc R . . C 2
C7A C 0.722(2) 0.3463(11) 0.5267(9) 0.033(2) Uani 0.5 1 d . U . C 2
H7A H 0.6268 0.3906 0.5869 0.039 Uiso 0.5 1 calc R . . C 2
C11A C 1.410(2) 0.1800(12) 0.5787(11) 0.042(3) Uani 0.5 1 d . U . D 2
H11A H 1.5704 0.1521 0.5901 0.050 Uiso 0.5 1 calc R . . D 2
C12A C 1.311(2) 0.1516(12) 0.4734(10) 0.037(3) Uani 0.5 1 d . U . D 2
H12A H 1.4005 0.1044 0.4119 0.044 Uiso 0.5 1 calc R . . D 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
Co01 O1 2.036(4) . ?
Co01 O1 2.036(4) 2_655 ?
Co01 O2 2.048(4) . ?
Co01 O2 2.048(4) 2_655 ?
Co01 O3 2.129(4) 2_655 ?
Co01 O3 2.129(4) . ?
F1 C1 1.333(7) . ?
F2 C1 1.331(7) . ?
F3 C1 1.333(7) . ?
O1 C4 1.262(7) . ?
O2 C2 1.283(7) . ?
O3 H3 0.859(10) . ?
O3 C15 1.420(7) . ?
C1 C2 1.521(8) . ?
C2 C3 1.361(9) . ?
C3 H3A 0.9300 . ?
C3 C4 1.441(8) . ?
C4 C5 1.466(9) . ?
C5 C14 1.340(9) . ?
C5 C6 1.513(13) . ?
C5 C6A 1.429(12) . ?
C8 C9 1.413(10) . ?
C8 C13 1.359(9) . ?
C8 C7 1.463(14) . ?
C8 C7A 1.495(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.311(10) . ?
C10 H10A 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.447(14) . ?
C10 C11A 1.480(14) . ?
C13 C14 1.413(10) . ?
C13 C12 1.495(14) . ?
C13 C12A 1.486(13) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.367(18) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.359(19) . ?
C12 H12 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.329(17) . ?
C7A H7A 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.360(18) . ?
C12A H12A 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 Co01 O1 180.00(14) . 2_655 ?
O1 Co01 O2 90.65(15) 2_655 2_655 ?
O1 Co01 O2 89.35(15) 2_655 . ?
O1 Co01 O2 89.35(15) . 2_655 ?
O1 Co01 O2 90.65(15) . . ?
O1 Co01 O3 88.39(16) . 2_655 ?
O1 Co01 O3 91.61(16) . . ?
O1 Co01 O3 91.61(16) 2_655 2_655 ?
O1 Co01 O3 88.39(16) 2_655 . ?
O2 Co01 O2 180.0 2_655 . ?
O2 Co01 O3 89.90(15) 2_655 2_655 ?
O2 Co01 O3 90.10(15) . 2_655 ?
O2 Co01 O3 90.10(15) 2_655 . ?
O2 Co01 O3 89.90(15) . . ?
O3 Co01 O3 180.0 2_655 . ?
C4 O1 Co01 127.8(4) . . ?
C2 O2 Co01 121.9(4) . . ?
Co01 O3 H3 123.5(17) . . ?
C15 O3 Co01 123.1(3) . . ?
C15 O3 H3 110.3(17) . . ?
F1 C1 C2 113.7(5) . . ?
F2 C1 F1 106.5(5) . . ?
F2 C1 F3 108.1(5) . . ?
F2 C1 C2 111.0(4) . . ?
F3 C1 F1 106.6(4) . . ?
F3 C1 C2 110.6(5) . . ?
O2 C2 C1 112.5(5) . . ?
O2 C2 C3 128.7(5) . . ?
C3 C2 C1 118.7(5) . . ?
C2 C3 H3A 116.8 . . ?
C2 C3 C4 126.4(6) . . ?
C4 C3 H3A 116.8 . . ?
O1 C4 C3 122.4(6) . . ?
O1 C4 C5 117.5(5) . . ?
C3 C4 C5 120.1(5) . . ?
C4 C5 C6 123.1(7) . . ?
C14 C5 C4 120.8(5) . . ?
C14 C5 C6 113.2(7) . . ?
C14 C5 C6A 115.1(7) . . ?
C6A C5 C4 119.0(7) . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 C7A 123.6(7) . . ?
C13 C8 C9 119.5(6) . . ?
C13 C8 C7 116.0(7) . . ?
C13 C8 C7A 112.4(7) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.5(7) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10A 122.6 . . ?
C9 C10 H10 121.7 . . ?
C9 C10 C11 116.6(8) . . ?
C9 C10 C11A 114.8(8) . . ?
C11 C10 H10 121.7 . . ?
C11A C10 H10A 122.6 . . ?
C8 C13 C14 119.7(6) . . ?
C8 C13 C12 113.7(8) . . ?
C8 C13 C12A 116.6(7) . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 C12A 119.3(7) . . ?
C5 C14 C13 123.5(6) . . ?
C5 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(10) . . ?
C7 C6 H6 120.1 . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.9(10) . . ?
C6 C7 H7 120.6 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(11) . . ?
C12 C11 H11 120.9 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(11) . . ?
C11 C12 H12 120.1 . . ?
C5 C6A H6A 120.2 . . ?
C7A C6A C5 119.7(9) . . ?
C7A C6A H6A 120.2 . . ?
C8 C7A H7A 119.1 . . ?
C6A C7A C8 121.9(9) . . ?
C6A C7A H7A 119.1 . . ?
C10 C11A H11A 119.6 . . ?
C12A C11A C10 120.8(10) . . ?
C12A C11A H11A 119.6 . . ?
C13 C12A H12A 121.7 . . ?
C11A C12A C13 116.7(10) . . ?
C11A C12A H12A 121.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.297
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_lxy190604
_database_code_depnum_ccdc_archive 'CCDC 2100780'
loop_
_audit_author_name
_audit_author_address
wy
;NingXia University
China
;
_audit_update_record             
;
2021-08-01 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2019-06-04
_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         'C40 H28 Co F6 N2 O4'
_chemical_formula_sum            'C40 H28 Co F6 N2 O4'
_chemical_formula_weight         773.57
_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                   9.8446(17)
_cell_length_b                   10.4886(18)
_cell_length_c                   17.502(2)
_cell_angle_alpha                81.985(12)
_cell_angle_beta                 79.972(13)
_cell_angle_gamma                70.659(16)
_cell_volume                     1672.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.3860
_cell_measurement_theta_min      2.1830
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.442
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4717
_reflns_number_total             7849
_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       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.048
_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)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1915
_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:
 C37(H37), C36(H36), C32(H32), C31(H31), C33(H33), C38(H38), C3(H3), C6(H6),
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C40(H40A,H40B,H40C)
;
_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 0.78202(6) 0.17542(5) 0.84959(3) 0.01826(18) Uani 1 1 d . . . . .
F1 F 0.8565(3) 0.6515(2) 0.85570(16) 0.0344(7) Uani 1 1 d . . . . .
F2 F 1.0269(3) 0.4644(2) 0.87571(16) 0.0343(7) Uani 1 1 d . . . . .
F3 F 0.8524(3) 0.5350(2) 0.96702(15) 0.0315(7) Uani 1 1 d . . . . .
F4 F 0.6722(4) -0.0572(3) 0.62283(17) 0.0588(10) Uani 1 1 d . . . . .
F5 F 0.7297(4) -0.1760(3) 0.7272(2) 0.0531(9) Uani 1 1 d . . . . .
F6 F 0.5216(3) -0.0299(3) 0.7272(2) 0.0595(10) Uani 1 1 d . . . . .
O1 O 0.8401(3) 0.3194(3) 0.89044(17) 0.0226(7) Uani 1 1 d . . . . .
O2 O 0.5905(3) 0.3284(2) 0.82135(17) 0.0209(7) Uani 1 1 d . . . . .
O3 O 0.7246(3) 0.0431(3) 0.79482(16) 0.0200(7) Uani 1 1 d . . . . .
O4 O 0.8590(3) 0.2465(3) 0.73886(17) 0.0207(7) Uani 1 1 d . . . . .
N1 N 0.9669(4) 0.0087(3) 0.8786(2) 0.0188(8) Uani 1 1 d . . . . .
N2 N 0.7043(4) 0.0989(3) 0.9633(2) 0.0188(8) Uani 1 1 d . . . . .
C35 C 0.7851(5) -0.0315(4) 0.9824(2) 0.0199(9) Uani 1 1 d . . . . .
C34 C 0.9308(5) -0.0808(4) 0.9358(2) 0.0207(10) Uani 1 1 d . . . . .
C39 C 0.5809(5) 0.1564(4) 1.0106(3) 0.0248(10) Uani 1 1 d . . . . .
C37 C 0.6051(5) -0.0527(4) 1.0898(3) 0.0298(12) Uani 1 1 d . . . . .
H37 H 0.567766 -0.105725 1.131300 0.036 Uiso 1 1 calc R . . . .
C30 C 1.1015(5) -0.0284(4) 0.8378(3) 0.0228(10) Uani 1 1 d . . . . .
C36 C 0.7362(5) -0.1103(4) 1.0454(3) 0.0257(11) Uani 1 1 d . . . . .
H36 H 0.792203 -0.201794 1.057340 0.031 Uiso 1 1 calc R . . . .
C32 C 1.1621(5) -0.2458(4) 0.9115(3) 0.0273(11) Uani 1 1 d . . . . .
H32 H 1.228290 -0.333252 0.922702 0.033 Uiso 1 1 calc R . . . .
C31 C 1.2026(5) -0.1560(4) 0.8533(3) 0.0266(11) Uani 1 1 d . . . . .
H31 H 1.297230 -0.180496 0.824470 0.032 Uiso 1 1 calc R . . . .
C33 C 1.0267(5) -0.2072(4) 0.9524(3) 0.0258(11) Uani 1 1 d . . . . .
H33 H 0.998013 -0.267699 0.992553 0.031 Uiso 1 1 calc R . . . .
C38 C 0.5285(5) 0.0814(4) 1.0739(3) 0.0280(11) Uani 1 1 d . . . . .
H38 H 0.440385 0.122645 1.105789 0.034 Uiso 1 1 calc R . . . .
C1 C 0.8835(5) 0.5248(4) 0.8899(3) 0.0246(11) Uani 1 1 d . . . . .
C2 C 0.7986(5) 0.4427(4) 0.8649(3) 0.0231(10) Uani 1 1 d . . . . .
C3 C 0.6847(5) 0.5108(4) 0.8214(3) 0.0242(11) Uani 1 1 d . . . . .
H3 H 0.672095 0.603238 0.803666 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5855(4) 0.4495(4) 0.8020(3) 0.0223(10) Uani 1 1 d . . . . .
C5 C 0.4677(5) 0.5370(4) 0.7570(3) 0.0236(10) Uani 1 1 d . . . . .
C6 C 0.4894(5) 0.6334(4) 0.6991(3) 0.0242(10) Uani 1 1 d . . . . .
H6 H 0.582407 0.645733 0.687033 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3752(5) 0.7155(4) 0.6567(2) 0.0229(10) Uani 1 1 d . . . . .
C8 C 0.3977(5) 0.8127(4) 0.5958(3) 0.0278(11) Uani 1 1 d . . . . .
H8 H 0.492280 0.820172 0.579881 0.033 Uiso 1 1 calc R . . . .
C9 C 0.2844(6) 0.8957(4) 0.5597(3) 0.0351(13) Uani 1 1 d . . . . .
H9 H 0.301099 0.959396 0.517944 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1433(6) 0.8886(5) 0.5832(3) 0.0369(13) Uani 1 1 d . . . . .
H10 H 0.065025 0.950062 0.558731 0.044 Uiso 1 1 calc R . . . .
C11 C 0.1172(5) 0.7942(4) 0.6411(3) 0.0321(12) Uani 1 1 d . . . . .
H11 H 0.021439 0.789066 0.655902 0.039 Uiso 1 1 calc R . . . .
C29 C 1.1435(5) 0.0719(4) 0.7768(3) 0.0313(12) Uani 1 1 d . . . . .
H29A H 1.105407 0.071063 0.728810 0.047 Uiso 1 1 calc GR . . . .
H29B H 1.249685 0.047467 0.766478 0.047 Uiso 1 1 calc GR . . . .
H29C H 1.102966 0.162814 0.795143 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.2334(5) 0.7036(4) 0.6791(3) 0.0247(10) Uani 1 1 d . . . . .
C13 C 0.2134(5) 0.6009(4) 0.7366(3) 0.0319(12) Uani 1 1 d . . . . .
H13 H 0.120436 0.588747 0.749605 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5015(5) 0.3042(4) 0.9933(3) 0.0301(12) Uani 1 1 d . . . . .
H40A H 0.571941 0.353508 0.976110 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.438979 0.340574 1.040435 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.441805 0.314900 0.952075 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.3271(5) 0.5176(4) 0.7742(3) 0.0258(11) Uani 1 1 d . . . . .
H14 H 0.312653 0.447073 0.811835 0.031 Uiso 1 1 calc R . . . .
C15 C 0.6589(5) -0.0504(4) 0.6988(3) 0.0232(10) Uani 1 1 d . . . . .
C16 C 0.7188(5) 0.0540(4) 0.7222(3) 0.0248(11) Uani 1 1 d . . . . .
C17 C 0.7509(5) 0.1482(4) 0.6636(3) 0.0250(11) Uani 1 1 d . . . . .
H17 H 0.732381 0.145626 0.612463 0.030 Uiso 1 1 calc R . . . .
C18 C 0.8105(5) 0.2487(4) 0.6775(3) 0.0250(11) Uani 1 1 d . . . . .
C19 C 0.8140(5) 0.3654(4) 0.6174(3) 0.0271(12) Uani 1 1 d . . . . .
C20 C 0.7370(5) 0.3991(4) 0.5559(3) 0.0288(12) Uani 1 1 d . . . . .
H20 H 0.687484 0.340719 0.545621 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7299(5) 0.5221(4) 0.5063(3) 0.0289(12) Uani 1 1 d . . . . .
C22 C 0.6479(6) 0.5598(5) 0.4434(3) 0.0380(13) Uani 1 1 d . . . . .
H22 H 0.598112 0.502207 0.432458 0.046 Uiso 1 1 calc R . . . .
C23 C 0.6398(6) 0.6785(5) 0.3984(3) 0.0410(15) Uani 1 1 d . . . . .
H23 H 0.584371 0.702892 0.356207 0.049 Uiso 1 1 calc R . . . .
C24 C 0.7133(6) 0.7662(5) 0.4138(3) 0.0403(15) Uani 1 1 d . . . . .
H24 H 0.706509 0.848815 0.382157 0.048 Uiso 1 1 calc R . . . .
C25 C 0.7941(5) 0.7319(4) 0.4744(3) 0.0313(12) Uani 1 1 d . . . . .
H25 H 0.843258 0.790691 0.484419 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8045(5) 0.6082(4) 0.5224(3) 0.0279(12) Uani 1 1 d . . . . .
C27 C 0.8865(5) 0.5690(4) 0.5857(3) 0.0329(13) Uani 1 1 d . . . . .
H27 H 0.939049 0.624515 0.596091 0.039 Uiso 1 1 calc R . . . .
C28 C 0.8903(5) 0.4518(4) 0.6319(3) 0.0299(12) Uani 1 1 d . . . . .
H28 H 0.944900 0.427539 0.674360 0.036 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 2.033(3) . ?
Co1 O2 2.115(3) . ?
Co1 O3 2.059(3) . ?
Co1 O4 2.085(3) . ?
Co1 N1 2.143(3) . ?
Co1 N2 2.150(3) . ?
F1 C1 1.340(4) . ?
F2 C1 1.336(5) . ?
F3 C1 1.343(5) . ?
F4 C15 1.323(5) . ?
F5 C15 1.341(4) . ?
F6 C15 1.313(5) . ?
O1 C2 1.261(5) . ?
O2 C4 1.255(5) . ?
O3 C16 1.269(5) . ?
O4 C18 1.244(6) . ?
N1 C34 1.357(5) . ?
N1 C30 1.351(5) . ?
N2 C35 1.364(5) . ?
N2 C39 1.352(5) . ?
C35 C34 1.487(6) . ?
C35 C36 1.398(5) . ?
C34 C33 1.376(5) . ?
C39 C38 1.392(6) . ?
C39 C40 1.501(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.378(6) . ?
C37 C38 1.373(6) . ?
C30 C31 1.402(6) . ?
C30 C29 1.496(5) . ?
C36 H36 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.387(6) . ?
C32 C33 1.358(6) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C38 H38 0.9500 . ?
C1 C2 1.530(7) . ?
C2 C3 1.399(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.440(7) . ?
C4 C5 1.490(6) . ?
C5 C6 1.370(6) . ?
C5 C14 1.439(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.424(6) . ?
C7 C8 1.411(6) . ?
C7 C12 1.425(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.422(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 C13 1.408(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C14 H14 0.9500 . ?
C15 C16 1.533(7) . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.430(7) . ?
C18 C19 1.504(5) . ?
C19 C20 1.364(7) . ?
C19 C28 1.426(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.440(6) . ?
C21 C22 1.413(7) . ?
C21 C26 1.420(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.422(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.427(6) . ?
C26 C27 1.419(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(6) . ?
C28 H28 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 O2 88.34(12) . . ?
O1 Co1 O3 172.84(11) . . ?
O1 Co1 O4 86.46(12) . . ?
O1 Co1 N1 95.89(13) . . ?
O1 Co1 N2 94.19(13) . . ?
O2 Co1 N1 175.36(13) . . ?
O2 Co1 N2 100.40(12) . . ?
O3 Co1 O2 88.38(12) . . ?
O3 Co1 O4 86.71(12) . . ?
O3 Co1 N1 87.63(13) . . ?
O3 Co1 N2 92.66(13) . . ?
O4 Co1 O2 80.24(11) . . ?
O4 Co1 N1 101.88(12) . . ?
O4 Co1 N2 179.09(12) . . ?
N1 Co1 N2 77.44(12) . . ?
C2 O1 Co1 122.5(3) . . ?
C4 O2 Co1 122.6(3) . . ?
C16 O3 Co1 124.0(3) . . ?
C18 O4 Co1 126.1(3) . . ?
C34 N1 Co1 112.6(3) . . ?
C30 N1 Co1 127.6(3) . . ?
C30 N1 C34 118.4(3) . . ?
C35 N2 Co1 112.1(3) . . ?
C39 N2 Co1 128.4(3) . . ?
C39 N2 C35 118.9(3) . . ?
N2 C35 C34 116.1(3) . . ?
N2 C35 C36 121.4(4) . . ?
C36 C35 C34 122.5(4) . . ?
N1 C34 C35 116.2(3) . . ?
N1 C34 C33 121.9(4) . . ?
C33 C34 C35 121.8(4) . . ?
N2 C39 C38 121.2(4) . . ?
N2 C39 C40 118.2(4) . . ?
C38 C39 C40 120.6(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 119.9(4) . . ?
N1 C30 C31 121.5(4) . . ?
N1 C30 C29 118.5(3) . . ?
C31 C30 C29 120.0(4) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.7(4) . . ?
C37 C36 H36 120.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.2(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H33 119.9 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.5(4) . . ?
C37 C38 H38 120.2 . . ?
F1 C1 F3 106.7(4) . . ?
F1 C1 C2 114.7(4) . . ?
F2 C1 F1 106.9(3) . . ?
F2 C1 F3 106.1(4) . . ?
F2 C1 C2 111.7(4) . . ?
F3 C1 C2 110.3(3) . . ?
O1 C2 C1 112.7(4) . . ?
O1 C2 C3 128.8(4) . . ?
C3 C2 C1 118.4(4) . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.1(4) . . ?
C4 C3 H3 117.9 . . ?
O2 C4 C3 124.5(4) . . ?
O2 C4 C5 118.0(4) . . ?
C3 C4 C5 117.5(4) . . ?
C6 C5 C4 122.2(4) . . ?
C6 C5 C14 119.1(4) . . ?
C14 C5 C4 118.6(4) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C12 119.0(4) . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 C12 119.4(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C12 C7 118.7(4) . . ?
C13 C12 C7 119.1(4) . . ?
C13 C12 C11 122.2(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C14 H14 119.8 . . ?
C13 C14 C5 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
F4 C15 F5 105.0(4) . . ?
F4 C15 C16 114.7(3) . . ?
F5 C15 C16 110.8(4) . . ?
F6 C15 F4 107.8(4) . . ?
F6 C15 F5 105.6(3) . . ?
F6 C15 C16 112.3(4) . . ?
O3 C16 C15 112.7(4) . . ?
O3 C16 C17 130.1(5) . . ?
C17 C16 C15 117.1(4) . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.5(5) . . ?
C18 C17 H17 118.7 . . ?
O4 C18 C17 122.9(4) . . ?
O4 C18 C19 116.8(4) . . ?
C17 C18 C19 120.3(5) . . ?
C20 C19 C18 123.5(5) . . ?
C20 C19 C28 119.6(4) . . ?
C28 C19 C18 116.6(5) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 C26 119.7(4) . . ?
C26 C21 C20 119.0(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 118.8(5) . . ?
C27 C26 C21 119.1(4) . . ?
C27 C26 C25 122.1(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C19 C28 H28 119.4 . . ?
C27 C28 C19 121.2(5) . . ?
C27 C28 H28 119.4 . . ?

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 C2 C1 -166.4(3) . . . . ?
Co1 O1 C2 C3 16.8(6) . . . . ?
Co1 O2 C4 C3 -22.5(6) . . . . ?
Co1 O2 C4 C5 158.5(3) . . . . ?
Co1 O3 C16 C15 -174.5(2) . . . . ?
Co1 O3 C16 C17 1.9(6) . . . . ?
Co1 O4 C18 C17 -33.0(6) . . . . ?
Co1 O4 C18 C19 145.7(3) . . . . ?
Co1 N1 C34 C35 -16.7(5) . . . . ?
Co1 N1 C34 C33 166.8(4) . . . . ?
Co1 N1 C30 C31 -165.0(4) . . . . ?
Co1 N1 C30 C29 17.0(6) . . . . ?
Co1 N2 C35 C34 17.8(5) . . . . ?
Co1 N2 C35 C36 -166.1(4) . . . . ?
Co1 N2 C39 C38 164.6(4) . . . . ?
Co1 N2 C39 C40 -15.5(7) . . . . ?
F1 C1 C2 O1 171.6(3) . . . . ?
F1 C1 C2 C3 -11.3(6) . . . . ?
F2 C1 C2 O1 49.7(5) . . . . ?
F2 C1 C2 C3 -133.1(4) . . . . ?
F3 C1 C2 O1 -68.0(4) . . . . ?
F3 C1 C2 C3 109.1(4) . . . . ?
F4 C15 C16 O3 -169.8(4) . . . . ?
F4 C15 C16 C17 13.3(6) . . . . ?
F5 C15 C16 O3 -51.2(5) . . . . ?
F5 C15 C16 C17 132.0(4) . . . . ?
F6 C15 C16 O3 66.6(5) . . . . ?
F6 C15 C16 C17 -110.2(4) . . . . ?
O1 C2 C3 C4 4.2(7) . . . . ?
O2 C4 C5 C6 -143.3(4) . . . . ?
O2 C4 C5 C14 35.8(6) . . . . ?
O3 C16 C17 C18 5.3(7) . . . . ?
O4 C18 C19 C20 -164.8(4) . . . . ?
O4 C18 C19 C28 8.3(6) . . . . ?
N1 C34 C33 C32 0.3(8) . . . . ?
N1 C30 C31 C32 0.5(8) . . . . ?
N2 C35 C34 N1 -0.8(6) . . . . ?
N2 C35 C34 C33 175.7(5) . . . . ?
N2 C35 C36 C37 -1.6(7) . . . . ?
N2 C39 C38 C37 1.6(8) . . . . ?
C35 N2 C39 C38 -6.1(7) . . . . ?
C35 N2 C39 C40 173.8(4) . . . . ?
C35 C34 C33 C32 -176.1(5) . . . . ?
C34 N1 C30 C31 0.1(7) . . . . ?
C34 N1 C30 C29 -177.8(4) . . . . ?
C34 C35 C36 C37 174.3(5) . . . . ?
C39 N2 C35 C34 -170.1(4) . . . . ?
C39 N2 C35 C36 6.1(7) . . . . ?
C30 N1 C34 C35 176.0(4) . . . . ?
C30 N1 C34 C33 -0.5(7) . . . . ?
C36 C35 C34 N1 -176.9(4) . . . . ?
C36 C35 C34 C33 -0.4(8) . . . . ?
C36 C37 C38 C39 2.9(8) . . . . ?
C31 C32 C33 C34 0.4(8) . . . . ?
C33 C32 C31 C30 -0.7(8) . . . . ?
C38 C37 C36 C35 -2.9(8) . . . . ?
C1 C2 C3 C4 -172.4(4) . . . . ?
C2 C3 C4 O2 -0.5(7) . . . . ?
C2 C3 C4 C5 178.5(4) . . . . ?
C3 C4 C5 C6 37.7(6) . . . . ?
C3 C4 C5 C14 -143.3(4) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
C4 C5 C14 C13 176.8(4) . . . . ?
C5 C6 C7 C8 -178.4(4) . . . . ?
C5 C6 C7 C12 4.7(7) . . . . ?
C6 C5 C14 C13 -4.2(7) . . . . ?
C6 C7 C8 C9 -175.7(5) . . . . ?
C6 C7 C12 C11 174.5(4) . . . . ?
C6 C7 C12 C13 -7.0(7) . . . . ?
C7 C8 C9 C10 1.4(8) . . . . ?
C7 C12 C13 C14 3.8(7) . . . . ?
C8 C7 C12 C11 -2.4(7) . . . . ?
C8 C7 C12 C13 176.1(4) . . . . ?
C8 C9 C10 C11 -2.6(8) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C10 C11 C12 C7 1.2(7) . . . . ?
C10 C11 C12 C13 -177.2(5) . . . . ?
C11 C12 C13 C14 -177.8(5) . . . . ?
C29 C30 C31 C32 178.4(5) . . . . ?
C12 C7 C8 C9 1.1(7) . . . . ?
C12 C13 C14 C5 1.8(7) . . . . ?
C40 C39 C38 C37 -178.3(5) . . . . ?
C14 C5 C6 C7 0.8(7) . . . . ?
C15 C16 C17 C18 -178.5(4) . . . . ?
C16 C17 C18 O4 11.6(7) . . . . ?
C16 C17 C18 C19 -167.1(4) . . . . ?
C17 C18 C19 C20 14.0(6) . . . . ?
C17 C18 C19 C28 -172.9(4) . . . . ?
C18 C19 C20 C21 171.8(4) . . . . ?
C18 C19 C28 C27 -172.6(4) . . . . ?
C19 C20 C21 C22 -178.5(4) . . . . ?
C19 C20 C21 C26 0.0(6) . . . . ?
C20 C19 C28 C27 0.8(6) . . . . ?
C20 C21 C22 C23 178.3(4) . . . . ?
C20 C21 C26 C25 -178.3(4) . . . . ?
C20 C21 C26 C27 1.5(6) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C21 C26 C27 C28 -1.8(6) . . . . ?
C22 C21 C26 C25 0.2(6) . . . . ?
C22 C21 C26 C27 180.0(4) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C21 0.0(6) . . . . ?
C24 C25 C26 C27 -179.8(4) . . . . ?
C25 C26 C27 C28 178.0(4) . . . . ?
C26 C21 C22 C23 -0.2(7) . . . . ?
C26 C27 C28 C19 0.7(7) . . . . ?
C28 C19 C20 C21 -1.1(6) . . . . ?

_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_exp_1486
_database_code_depnum_ccdc_archive 'CCDC 2100778'
loop_
_audit_author_name
_audit_author_address
wy
;NingXia University
China
;
_audit_update_record             
;
2021-08-01 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2019-06-30
_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         'C38 H24 Co F6 N2 O4'
_chemical_formula_sum            'C38 H24 Co F6 N2 O4'
_chemical_formula_weight         745.52
_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                   11.2640(7)
_cell_length_b                   11.3866(8)
_cell_length_c                   13.4453(10)
_cell_angle_alpha                70.958(7)
_cell_angle_beta                 89.366(6)
_cell_angle_gamma                88.289(5)
_cell_volume                     1629.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      23.9300
_cell_measurement_theta_min      2.6140
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14020
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  81.00   1.00   10.00    --   11.74  57.00  60.00   96
  2  ω    -12.00  86.00   1.00   10.00    --   11.74  37.00-150.00   98
  3  ω     -9.00  18.00   1.00   10.00    --  -11.59 -99.00-180.00   27
  4  ω    -59.00  34.00   1.00   10.00    --   11.74 -57.00 -90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080323000
_diffrn_orient_matrix_UB_12      0.0572977000
_diffrn_orient_matrix_UB_13      -0.0412706000
_diffrn_orient_matrix_UB_21      0.0002875000
_diffrn_orient_matrix_UB_22      0.0321576000
_diffrn_orient_matrix_UB_23      0.0371543000
_diffrn_orient_matrix_UB_31      0.0624837000
_diffrn_orient_matrix_UB_32      0.0053724000
_diffrn_orient_matrix_UB_33      -0.0055553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4035
_reflns_number_total             7569
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7569
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0757
_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)+(0.0310P)²+0.1297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H17-H28A
 2.1 with sigma of 0.01
 C19A-C18 \\sim C19-C18
 with sigma of 0.02
3. Rigid bond restraints
 C15, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C26A)
5. Rigid body (RIGU) restrains
 C18, C19A, C28A, C27A, C26A, C21A, C20A, C22A, C23A, C24A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C26A)=Sof(C28A)=Sof(H28A)=
 Sof(C27A)=Sof(H27A)=Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=
 Sof(H23A)=Sof(C22A)=Sof(H22A)=1-FVAR(1)
 Sof(C21)=Sof(C19)=Sof(C26)=Sof(C28)=Sof(H28)=Sof(C25)=Sof(H25)=Sof(C27)=
 Sof(H27)=Sof(C24)=Sof(H24)=Sof(C20)=Sof(H20)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(H23)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2), C6(H6), C32(H32), C29(H29), C3(H3), C38(H38), C35(H35),
 C31(H31), C30(H30), C36(H36), C10(H10), C17(H17), C9(H9), C7(H7), C37(H37),
 C8(H8), C28(H28), C25(H25), C27(H27), C24(H24), C20(H20), C22(H22), C23(H23),
 C20A(H20A), C28A(H28A), C27A(H27A), C25A(H25A), C24A(H24A), C23A(H23A),
 C22A(H22A)
;
_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 0.25986(4) 0.48216(5) 0.69964(5) 0.02952(18) Uani 1 1 d . . . . .
O2 O 0.1457(2) 0.3359(2) 0.7479(2) 0.0311(7) Uani 1 1 d . . . . .
F3 F 0.5788(2) 0.1940(2) 0.7127(2) 0.0512(8) Uani 1 1 d . . . . .
O1 O 0.3982(2) 0.3536(2) 0.7319(2) 0.0352(8) Uani 1 1 d . . . . .
F1 F 0.4982(2) 0.0435(2) 0.8315(2) 0.0596(9) Uani 1 1 d . . . . .
O6 O 0.2572(2) 0.5088(3) 0.8439(2) 0.0367(8) Uani 1 1 d . . . . .
F2 F 0.5640(2) 0.1992(3) 0.8692(2) 0.0614(9) Uani 1 1 d . . . . .
O5 O 0.3771(2) 0.6244(3) 0.6529(2) 0.0384(8) Uani 1 1 d . . . . .
N1 N 0.1017(3) 0.5888(3) 0.6472(3) 0.0269(8) Uani 1 1 d . . . . .
F4 F 0.3384(3) 0.4753(3) 1.0491(2) 0.0781(10) Uani 1 1 d . . . . .
F5 F 0.1803(3) 0.5858(3) 1.0039(2) 0.0775(10) Uani 1 1 d . . . . .
N2 N 0.2577(3) 0.5061(3) 0.5368(3) 0.0320(9) Uani 1 1 d . . . . .
C33 C 0.0762(3) 0.6179(3) 0.5438(3) 0.0271(10) Uani 1 1 d . . . . .
C5 C -0.0285(4) -0.0613(4) 0.8731(3) 0.0334(11) Uani 1 1 d . . . . .
C34 C 0.1682(3) 0.5796(4) 0.4810(3) 0.0299(10) Uani 1 1 d . . . . .
F6 F 0.3446(4) 0.6737(3) 1.0062(3) 0.1150(15) Uani 1 1 d . . . . .
C12 C 0.2860(3) 0.1692(4) 0.7945(3) 0.0298(10) Uani 1 1 d . . . . .
H12 H 0.294570 0.083064 0.818099 0.036 Uiso 1 1 calc R . . . .
C2 C -0.0371(3) 0.1896(4) 0.8563(3) 0.0324(11) Uani 1 1 d . . . . .
H2 H -0.039836 0.273114 0.851045 0.039 Uiso 1 1 calc R . . . .
C4 C -0.1311(4) -0.0079(4) 0.9042(3) 0.0340(11) Uani 1 1 d . . . . .
C1 C 0.0662(3) 0.1389(4) 0.8245(3) 0.0287(10) Uani 1 1 d . . . . .
C13 C 0.3874(3) 0.2374(4) 0.7710(3) 0.0297(10) Uani 1 1 d . . . . .
C11 C 0.1688(3) 0.2218(4) 0.7850(3) 0.0288(10) Uani 1 1 d . . . . .
C6 C 0.0699(4) 0.0165(4) 0.8327(3) 0.0345(11) Uani 1 1 d . . . . .
H6 H 0.137982 -0.017153 0.811631 0.041 Uiso 1 1 calc R . . . .
C21 C 0.6785(12) 0.9185(10) 0.6087(12) 0.0261(19) Uani 0.767(6) 1 d . . P A 1
C32 C -0.0299(3) 0.6771(3) 0.5021(4) 0.0330(11) Uani 1 1 d . . . . .
H32 H -0.046300 0.695516 0.430962 0.040 Uiso 1 1 calc R . . . .
C29 C 0.0216(3) 0.6188(4) 0.7096(4) 0.0348(11) Uani 1 1 d . . . . .
H29 H 0.038843 0.598015 0.780874 0.042 Uiso 1 1 calc R . . . .
C3 C -0.1331(4) 0.1190(4) 0.8947(3) 0.0357(11) Uani 1 1 d . . . . .
H3 H -0.200554 0.154763 0.914786 0.043 Uiso 1 1 calc R . . . .
C38 C 0.1664(4) 0.6167(4) 0.3731(4) 0.0374(11) Uani 1 1 d . . . . .
H38 H 0.103704 0.666230 0.336165 0.045 Uiso 1 1 calc R . . . .
C35 C 0.3451(3) 0.4701(4) 0.4847(4) 0.0368(11) Uani 1 1 d . . . . .
H35 H 0.405902 0.418632 0.523033 0.044 Uiso 1 1 calc R . . . .
C31 C -0.1105(4) 0.7081(4) 0.5674(4) 0.0405(12) Uani 1 1 d . . . . .
H31 H -0.181843 0.748519 0.540363 0.049 Uiso 1 1 calc R . . . .
C30 C -0.0855(3) 0.6791(4) 0.6735(4) 0.0380(11) Uani 1 1 d . . . . .
H30 H -0.138912 0.699610 0.718832 0.046 Uiso 1 1 calc R . . . .
C36 C 0.3490(4) 0.5061(4) 0.3760(4) 0.0430(12) Uani 1 1 d . . . . .
H36 H 0.412006 0.480707 0.341819 0.052 Uiso 1 1 calc R . . . .
C16 C 0.3168(4) 0.5887(4) 0.8672(4) 0.0423(12) Uani 1 1 d . U . . .
C10 C -0.2284(4) -0.0859(4) 0.9480(3) 0.0415(12) Uani 1 1 d . . . . .
H10 H -0.297683 -0.052110 0.966964 0.050 Uiso 1 1 calc R . . . .
C18 C 0.4224(4) 0.6884(4) 0.7011(5) 0.0440(13) Uani 1 1 d D U . . .
C19 C 0.5103(6) 0.7813(7) 0.6305(6) 0.031(2) Uani 0.767(6) 1 d D . P A 1
C14 C 0.5073(4) 0.1675(4) 0.7959(4) 0.0381(11) Uani 1 1 d . . . . .
C17 C 0.3927(4) 0.6758(4) 0.8061(4) 0.0470(14) Uani 1 1 d . . . . .
H17 H 0.426561 0.729899 0.835958 0.056 Uiso 1 1 calc DR . . . .
C9 C -0.2196(4) -0.2108(4) 0.9621(4) 0.0452(13) Uani 1 1 d . . . . .
H9 H -0.282172 -0.261913 0.992424 0.054 Uiso 1 1 calc R . . . .
C7 C -0.0231(4) -0.1889(4) 0.8865(4) 0.0449(13) Uani 1 1 d . . . . .
H7 H 0.043928 -0.224055 0.865113 0.054 Uiso 1 1 calc R . . . .
C37 C 0.2580(4) 0.5801(4) 0.3196(4) 0.0448(13) Uani 1 1 d . . . . .
H37 H 0.257977 0.605276 0.246519 0.054 Uiso 1 1 calc R . . . .
C26 C 0.6733(5) 0.9476(6) 0.5024(5) 0.0317(16) Uani 0.767(6) 1 d . . P A 1
C8 C -0.1170(4) -0.2611(4) 0.9312(4) 0.0493(14) Uani 1 1 d . . . . .
H8 H -0.112223 -0.345881 0.941176 0.059 Uiso 1 1 calc R . . . .
C28 C 0.5078(5) 0.8120(5) 0.5202(5) 0.0284(14) Uani 0.767(6) 1 d . . P A 1
H28 H 0.451360 0.776523 0.489744 0.034 Uiso 0.767(6) 1 calc R . P A 1
C25 C 0.7587(6) 1.0282(6) 0.4379(7) 0.0327(17) Uani 0.767(6) 1 d . . P A 1
H25 H 0.755365 1.048962 0.365087 0.039 Uiso 0.767(6) 1 calc R . P A 1
C27 C 0.5863(5) 0.8927(5) 0.4567(5) 0.0307(15) Uani 0.767(6) 1 d . . P A 1
H27 H 0.582702 0.911656 0.384086 0.037 Uiso 0.767(6) 1 calc R . P A 1
C24 C 0.8452(6) 1.0749(6) 0.4831(6) 0.0346(17) Uani 0.767(6) 1 d . . P A 1
H24 H 0.901795 1.125856 0.440946 0.041 Uiso 0.767(6) 1 calc R . P A 1
C20 C 0.5936(5) 0.8343(5) 0.6764(5) 0.0290(15) Uani 0.767(6) 1 d . . P A 1
H20 H 0.595433 0.816564 0.749007 0.035 Uiso 0.767(6) 1 calc R . P A 1
C22 C 0.7670(5) 0.9695(5) 0.6567(5) 0.0350(16) Uani 0.767(6) 1 d . . P A 1
H22 H 0.768745 0.950879 0.729320 0.042 Uiso 0.767(6) 1 calc R . P A 1
C15 C 0.2965(6) 0.5822(5) 0.9810(5) 0.0629(15) Uani 1 1 d . U . . .
C23 C 0.8497(5) 1.0466(5) 0.5938(5) 0.0383(16) Uani 0.767(6) 1 d . . P A 1
H23 H 0.908328 1.079944 0.623942 0.046 Uiso 0.767(6) 1 calc R . P A 1
C19A C 0.5194(16) 0.7807(19) 0.6841(19) 0.028(4) Uani 0.233(6) 1 d D U P A 2
C20A C 0.531(2) 0.817(2) 0.585(2) 0.031(5) Uani 0.233(6) 1 d . U P A 2
H20A H 0.477480 0.788908 0.545411 0.038 Uiso 0.233(6) 1 calc R . P A 2
C21A C 0.6250(18) 0.901(2) 0.5285(18) 0.026(4) Uani 0.233(6) 1 d . U P A 2
C26A C 0.694(5) 0.944(4) 0.609(5) 0.0261(19) Uani 0.233(6) 1 d . U P A 2
C28A C 0.6013(9) 0.8217(15) 0.7534(17) 0.028(4) Uani 0.233(6) 1 d . U P A 2
H28A H 0.596474 0.790879 0.826397 0.034 Uiso 0.233(6) 1 calc DR . P A 2
C27A C 0.6760(14) 0.8997(14) 0.7069(14) 0.027(4) Uani 0.233(6) 1 d . U P A 2
H27A H 0.724317 0.928120 0.749342 0.032 Uiso 0.233(6) 1 calc R . P A 2
C25A C 0.7908(15) 1.0301(18) 0.5520(17) 0.027(4) Uani 0.233(6) 1 d . U P A 2
H25A H 0.843698 1.059204 0.590584 0.032 Uiso 0.233(6) 1 calc R . P A 2
C24A C 0.802(2) 1.064(3) 0.448(2) 0.039(6) Uani 0.233(6) 1 d . U P A 2
H24A H 0.860970 1.119987 0.416033 0.046 Uiso 0.233(6) 1 calc R . P A 2
C23A C 0.7296(16) 1.0216(18) 0.3824(17) 0.028(4) Uani 0.233(6) 1 d . U P A 2
H23A H 0.742805 1.046934 0.310217 0.034 Uiso 0.233(6) 1 calc R . P A 2
C22A C 0.6411(19) 0.9437(19) 0.4255(17) 0.036(4) Uani 0.233(6) 1 d . U P A 2
H22A H 0.590440 0.919672 0.381915 0.043 Uiso 0.233(6) 1 calc R . 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 O2 2.063(3) . ?
Co1 O1 2.055(2) . ?
Co1 O6 2.059(3) . ?
Co1 O5 2.051(3) . ?
Co1 N1 2.118(3) . ?
Co1 N2 2.117(4) . ?
O2 C11 1.250(4) . ?
F3 C14 1.329(5) . ?
O1 C13 1.263(4) . ?
F1 C14 1.341(5) . ?
O6 C16 1.266(5) . ?
F2 C14 1.330(5) . ?
O5 C18 1.245(5) . ?
N1 C33 1.352(5) . ?
N1 C29 1.337(5) . ?
F4 C15 1.338(5) . ?
F5 C15 1.344(6) . ?
N2 C34 1.354(4) . ?
N2 C35 1.332(5) . ?
C33 C34 1.474(6) . ?
C33 C32 1.384(5) . ?
C5 C4 1.412(6) . ?
C5 C6 1.428(5) . ?
C5 C7 1.404(6) . ?
C34 C38 1.372(6) . ?
F6 C15 1.327(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(5) . ?
C12 C11 1.423(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.407(6) . ?
C2 C3 1.360(5) . ?
C4 C3 1.408(6) . ?
C4 C10 1.428(6) . ?
C1 C11 1.494(5) . ?
C1 C6 1.361(5) . ?
C13 C14 1.530(5) . ?
C6 H6 0.9300 . ?
C21 C26 1.360(17) . ?
C21 C20 1.459(14) . ?
C21 C22 1.427(12) . ?
C32 H32 0.9300 . ?
C32 C31 1.372(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(5) . ?
C3 H3 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.381(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(6) . ?
C30 H30 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.373(5) . ?
C16 C17 1.376(6) . ?
C16 C15 1.523(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.372(6) . ?
C18 C19 1.546(8) . ?
C18 C17 1.409(7) . ?
C18 C19A 1.503(15) . ?
C19 C28 1.408(9) . ?
C19 C20 1.384(9) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.394(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(6) . ?
C37 H37 0.9300 . ?
C26 C25 1.427(9) . ?
C26 C27 1.424(9) . ?
C8 H8 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.369(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.362(9) . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.417(9) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.379(8) . ?
C23 H23 0.9300 . ?
C19A C20A 1.27(3) . ?
C19A C28A 1.51(2) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.48(3) . ?
C21A C26A 1.55(5) . ?
C21A C22A 1.32(3) . ?
C26A C27A 1.26(6) . ?
C26A C25A 1.51(5) . ?
C28A H28A 0.9300 . ?
C28A C27A 1.25(2) . ?
C27A H27A 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.33(3) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.41(3) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.35(3) . ?
C22A H22A 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
O2 Co1 N1 83.57(11) . . ?
O2 Co1 N2 97.58(12) . . ?
O1 Co1 O2 87.92(10) . . ?
O1 Co1 O6 96.58(11) . . ?
O1 Co1 N1 166.79(13) . . ?
O1 Co1 N2 94.32(12) . . ?
O6 Co1 O2 93.18(11) . . ?
O6 Co1 N1 93.97(12) . . ?
O6 Co1 N2 164.94(12) . . ?
O5 Co1 O2 178.49(10) . . ?
O5 Co1 O1 90.58(11) . . ?
O5 Co1 O6 86.83(12) . . ?
O5 Co1 N1 97.94(11) . . ?
O5 Co1 N2 82.70(13) . . ?
N2 Co1 N1 76.89(13) . . ?
C11 O2 Co1 129.4(2) . . ?
C13 O1 Co1 125.0(2) . . ?
C16 O6 Co1 124.9(3) . . ?
C18 O5 Co1 131.7(3) . . ?
C33 N1 Co1 116.3(3) . . ?
C29 N1 Co1 125.0(3) . . ?
C29 N1 C33 118.4(3) . . ?
C34 N2 Co1 115.8(3) . . ?
C35 N2 Co1 124.8(3) . . ?
C35 N2 C34 118.6(4) . . ?
N1 C33 C34 114.9(3) . . ?
N1 C33 C32 121.6(4) . . ?
C32 C33 C34 123.5(4) . . ?
C4 C5 C6 118.2(4) . . ?
C7 C5 C4 120.0(4) . . ?
C7 C5 C6 121.7(4) . . ?
N2 C34 C33 115.5(4) . . ?
N2 C34 C38 121.3(4) . . ?
C38 C34 C33 123.1(4) . . ?
C13 C12 H12 117.8 . . ?
C13 C12 C11 124.4(4) . . ?
C11 C12 H12 117.8 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.4(4) . . ?
C5 C4 C10 118.7(4) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 C10 122.0(4) . . ?
C2 C1 C11 118.3(4) . . ?
C6 C1 C2 119.1(4) . . ?
C6 C1 C11 122.6(4) . . ?
O1 C13 C12 129.4(4) . . ?
O1 C13 C14 112.6(4) . . ?
C12 C13 C14 118.1(4) . . ?
O2 C11 C12 123.6(4) . . ?
O2 C11 C1 116.9(3) . . ?
C12 C11 C1 119.5(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6 119.3 . . ?
C26 C21 C20 120.6(8) . . ?
C26 C21 C22 120.9(9) . . ?
C22 C21 C20 118.5(11) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 C33 119.1(4) . . ?
C31 C32 H32 120.5 . . ?
N1 C29 H29 118.4 . . ?
N1 C29 C30 123.2(4) . . ?
C30 C29 H29 118.4 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C34 C38 H38 120.1 . . ?
C34 C38 C37 119.7(4) . . ?
C37 C38 H38 120.1 . . ?
N2 C35 H35 118.7 . . ?
N2 C35 C36 122.7(4) . . ?
C36 C35 H35 118.7 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 117.7(4) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.6(4) . . ?
C37 C36 H36 120.7 . . ?
O6 C16 C17 129.8(5) . . ?
O6 C16 C15 111.5(4) . . ?
C17 C16 C15 118.6(5) . . ?
C4 C10 H10 120.0 . . ?
C9 C10 C4 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
O5 C18 C19 111.3(6) . . ?
O5 C18 C17 122.5(4) . . ?
O5 C18 C19A 138.0(11) . . ?
C17 C18 C19 126.2(5) . . ?
C17 C18 C19A 99.3(10) . . ?
C28 C19 C18 121.1(6) . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 C28 119.5(6) . . ?
F3 C14 F1 106.6(4) . . ?
F3 C14 F2 106.4(4) . . ?
F3 C14 C13 112.4(3) . . ?
F1 C14 C13 113.5(4) . . ?
F2 C14 F1 107.2(4) . . ?
F2 C14 C13 110.2(4) . . ?
C16 C17 C18 124.2(4) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C5 C7 H7 120.2 . . ?
C8 C7 C5 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C38 C37 H37 120.5 . . ?
C36 C37 C38 119.1(4) . . ?
C36 C37 H37 120.5 . . ?
C21 C26 C25 119.6(7) . . ?
C21 C26 C27 119.8(7) . . ?
C27 C26 C25 120.6(7) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C19 C28 H28 119.1 . . ?
C27 C28 C19 121.7(6) . . ?
C27 C28 H28 119.1 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(7) . . ?
C24 C25 H25 120.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(7) . . ?
C28 C27 H27 120.1 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.7(7) . . ?
C23 C24 H24 119.6 . . ?
C21 C20 H20 120.7 . . ?
C19 C20 C21 118.7(7) . . ?
C19 C20 H20 120.7 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.4 . . ?
F4 C15 F5 104.8(5) . . ?
F4 C15 C16 112.1(5) . . ?
F5 C15 C16 111.8(4) . . ?
F6 C15 F4 107.1(4) . . ?
F6 C15 F5 106.2(5) . . ?
F6 C15 C16 114.2(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.1 . . ?
C18 C19A C28A 135.8(18) . . ?
C20A C19A C18 101.7(18) . . ?
C20A C19A C28A 122.1(18) . . ?
C19A C20A H20A 118.6 . . ?
C19A C20A C21A 123(2) . . ?
C21A C20A H20A 118.6 . . ?
C20A C21A C26A 109(3) . . ?
C22A C21A C20A 126(2) . . ?
C22A C21A C26A 125(3) . . ?
C27A C26A C21A 122(3) . . ?
C27A C26A C25A 128(4) . . ?
C25A C26A C21A 109(4) . . ?
C19A C28A H28A 122.0 . . ?
C27A C28A C19A 115.9(18) . . ?
C27A C28A H28A 122.0 . . ?
C26A C27A H27A 116.2 . . ?
C28A C27A C26A 128(3) . . ?
C28A C27A H27A 116.2 . . ?
C26A C25A H25A 119.3 . . ?
C24A C25A C26A 121(3) . . ?
C24A C25A H25A 119.3 . . ?
C25A C24A H24A 118.1 . . ?
C25A C24A C23A 124(2) . . ?
C23A C24A H24A 118.1 . . ?
C24A C23A H23A 120.2 . . ?
C22A C23A C24A 120(2) . . ?
C22A C23A H23A 120.2 . . ?
C21A C22A C23A 121(2) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?

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 O2 C11 C12 -4.6(6) . . . . ?
Co1 O2 C11 C1 173.1(3) . . . . ?
Co1 O1 C13 C12 4.6(6) . . . . ?
Co1 O1 C13 C14 -174.2(3) . . . . ?
Co1 O6 C16 C17 1.5(6) . . . . ?
Co1 O6 C16 C15 -178.8(3) . . . . ?
Co1 O5 C18 C19 177.7(3) . . . . ?
Co1 O5 C18 C17 -3.5(6) . . . . ?
Co1 O5 C18 C19A 169.2(13) . . . . ?
Co1 N1 C33 C34 -4.9(4) . . . . ?
Co1 N1 C33 C32 173.8(3) . . . . ?
Co1 N1 C29 C30 -174.1(3) . . . . ?
Co1 N2 C34 C33 -8.1(4) . . . . ?
Co1 N2 C34 C38 170.6(3) . . . . ?
Co1 N2 C35 C36 -168.7(3) . . . . ?
O1 C13 C14 F3 -55.0(5) . . . . ?
O1 C13 C14 F1 -176.1(4) . . . . ?
O1 C13 C14 F2 63.6(5) . . . . ?
O6 C16 C17 C18 -2.8(7) . . . . ?
O6 C16 C15 F4 66.0(6) . . . . ?
O6 C16 C15 F5 -51.3(5) . . . . ?
O6 C16 C15 F6 -171.9(4) . . . . ?
O5 C18 C19 C28 17.9(8) . . . . ?
O5 C18 C19 C20 -161.5(6) . . . . ?
O5 C18 C17 C16 3.6(7) . . . . ?
O5 C18 C19A C20A 20(3) . . . . ?
O5 C18 C19A C28A -152.6(17) . . . . ?
N1 C33 C34 N2 8.6(5) . . . . ?
N1 C33 C34 C38 -170.1(4) . . . . ?
N1 C33 C32 C31 0.8(6) . . . . ?
N1 C29 C30 C31 0.8(6) . . . . ?
N2 C34 C38 C37 -0.8(7) . . . . ?
N2 C35 C36 C37 -1.2(7) . . . . ?
C33 N1 C29 C30 -0.6(6) . . . . ?
C33 C34 C38 C37 177.9(4) . . . . ?
C33 C32 C31 C30 -0.6(6) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C5 C4 C10 C9 2.0(6) . . . . ?
C5 C7 C8 C9 1.3(7) . . . . ?
C34 N2 C35 C36 1.0(6) . . . . ?
C34 C33 C32 C31 179.4(4) . . . . ?
C34 C38 C37 C36 0.5(7) . . . . ?
C12 C13 C14 F3 126.0(4) . . . . ?
C12 C13 C14 F1 4.9(6) . . . . ?
C12 C13 C14 F2 -115.4(4) . . . . ?
C2 C1 C11 O2 -24.5(5) . . . . ?
C2 C1 C11 C12 153.3(4) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C4 C5 C7 C8 -1.0(6) . . . . ?
C4 C10 C9 C8 -1.7(7) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C13 C12 C11 O2 4.7(7) . . . . ?
C13 C12 C11 C1 -173.0(4) . . . . ?
C11 C12 C13 O1 -4.9(7) . . . . ?
C11 C12 C13 C14 173.9(4) . . . . ?
C11 C1 C6 C5 178.5(3) . . . . ?
C6 C5 C4 C3 -0.1(6) . . . . ?
C6 C5 C4 C10 -177.9(4) . . . . ?
C6 C5 C7 C8 176.2(4) . . . . ?
C6 C1 C11 O2 156.9(4) . . . . ?
C6 C1 C11 C12 -25.2(6) . . . . ?
C21 C26 C25 C24 0.4(12) . . . . ?
C21 C26 C27 C28 0.6(11) . . . . ?
C21 C22 C23 C24 0.6(10) . . . . ?
C32 C33 C34 N2 -170.1(4) . . . . ?
C32 C33 C34 C38 11.1(6) . . . . ?
C32 C31 C30 C29 -0.2(6) . . . . ?
C29 N1 C33 C34 -178.9(3) . . . . ?
C29 N1 C33 C32 -0.2(6) . . . . ?
C3 C2 C1 C11 -178.9(3) . . . . ?
C3 C2 C1 C6 -0.3(6) . . . . ?
C3 C4 C10 C9 -175.7(4) . . . . ?
C35 N2 C34 C33 -178.7(4) . . . . ?
C35 N2 C34 C38 0.1(6) . . . . ?
C35 C36 C37 C38 0.5(7) . . . . ?
C10 C4 C3 C2 177.4(4) . . . . ?
C10 C9 C8 C7 0.1(7) . . . . ?
C18 C19 C28 C27 -179.0(6) . . . . ?
C18 C19 C20 C21 177.9(8) . . . . ?
C18 C19A C20A C21A -174(2) . . . . ?
C18 C19A C28A C27A 177(2) . . . . ?
C19 C18 C17 C16 -177.7(5) . . . . ?
C19 C28 C27 C26 0.1(9) . . . . ?
C17 C16 C15 F4 -114.2(5) . . . . ?
C17 C16 C15 F5 128.5(4) . . . . ?
C17 C16 C15 F6 7.8(7) . . . . ?
C17 C18 C19 C28 -161.0(5) . . . . ?
C17 C18 C19 C20 19.7(9) . . . . ?
C17 C18 C19A C20A -166(2) . . . . ?
C17 C18 C19A C28A 21(3) . . . . ?
C7 C5 C4 C3 177.1(4) . . . . ?
C7 C5 C4 C10 -0.6(6) . . . . ?
C7 C5 C6 C1 -176.9(4) . . . . ?
C26 C21 C20 C19 2.2(16) . . . . ?
C26 C21 C22 C23 -1.6(16) . . . . ?
C26 C25 C24 C23 -1.5(10) . . . . ?
C28 C19 C20 C21 -1.5(11) . . . . ?
C25 C26 C27 C28 177.6(6) . . . . ?
C25 C24 C23 C22 1.0(10) . . . . ?
C27 C26 C25 C24 -176.6(6) . . . . ?
C20 C21 C26 C25 -178.8(8) . . . . ?
C20 C21 C26 C27 -1.7(16) . . . . ?
C20 C21 C22 C23 178.3(8) . . . . ?
C20 C19 C28 C27 0.4(9) . . . . ?
C22 C21 C26 C25 1.1(16) . . . . ?
C22 C21 C26 C27 178.2(8) . . . . ?
C22 C21 C20 C19 -177.8(9) . . . . ?
C15 C16 C17 C18 177.6(4) . . . . ?
C19A C18 C17 C16 -171.5(9) . . . . ?
C19A C20A C21A C26A -6(4) . . . . ?
C19A C20A C21A C22A -179(3) . . . . ?
C19A C28A C27A C26A -3(4) . . . . ?
C20A C19A C28A C27A 5(3) . . . . ?
C20A C21A C26A C27A 8(6) . . . . ?
C20A C21A C26A C25A 180(3) . . . . ?
C20A C21A C22A C23A 179(2) . . . . ?
C21A C26A C27A C28A -3(7) . . . . ?
C21A C26A C25A C24A 5(5) . . . . ?
C26A C21A C22A C23A 7(4) . . . . ?
C26A C25A C24A C23A -3(5) . . . . ?
C28A C19A C20A C21A 0(5) . . . . ?
C27A C26A C25A C24A 176(4) . . . . ?
C25A C26A C27A C28A -174(3) . . . . ?
C25A C24A C23A C22A 2(4) . . . . ?
C24A C23A C22A C21A -4(3) . . . . ?
C22A C21A C26A C27A -179(4) . . . . ?
C22A C21A C26A C25A -7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.071
_oxdiff_exptl_absorpt_empirical_full_min 0.644
