# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2023

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

data_fl-c2-t3
_database_code_depnum_ccdc_archive 'CCDC 2245266'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H23 Co N6 O2, B F4'
_chemical_formula_sum            'C29 H23 B Co F4 N6 O2'
_chemical_formula_weight         633.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H23 B1 N6 O2 F4 Co1'
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'
B B 0.0090 0.0039 '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'
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'

_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                   10.55106(10)
_cell_length_b                   18.59568(18)
_cell_length_c                   13.49144(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.1708(8)
_cell_angle_gamma                90
_cell_volume                     2640.07(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10222
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      73.4870
_cell_measurement_theta_min      4.0280
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    5.712
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 2 -8 0.1667
-1 2 -8 0.1780
-7 0 1 0.0803
-1 -2 9 0.1344
7 0 1 0.0841
-2 11 -2 0.0930
3 -2 7 0.1260
3 10 -3 0.0825
5 6 4 0.1083
-2 -10 5 0.1119
-4 -1 -6 0.1762
7 0 -2 0.0527
3 -11 0 0.0778
1 -10 -5 0.1422
-1 10 4 0.1299
-3 -11 2 0.0793
-4 -8 -3 0.1276
-7 -4 1 0.0746
-2 -5 8 0.1247
-5 5 5 0.1071
-1 2 9 0.1381
-6 5 -1 0.0832
1 12 1 0.0937
-2 7 -6 0.1494
1 -12 1 0.0774

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.144
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.6147 1.7141 -7.6505 0.1151 0.8738 0.4724
-1.1583 1.8840 -8.3920 0.0460 0.3423 0.9385
-6.8474 -0.1400 0.6462 -0.1122 -0.8606 0.4967
-1.4978 -1.9172 8.5486 -0.0888 -0.6708 -0.7363
6.6995 -0.2684 1.1742 0.0960 0.7384 -0.6676
-2.1523 11.2169 -1.5086 0.8702 -0.2078 0.4468
3.4269 -1.8723 7.1206 -0.0230 0.0044 -0.9997
3.0001 9.9999 -3.0000 0.8353 0.5025 0.1572
5.0001 5.9999 4.0000 0.6140 0.3492 -0.7369
-2.0001 -9.9999 5.0000 -0.7980 -0.4985 -0.4353
-4.0000 -1.0000 -6.0000 -0.2096 -0.1290 0.9055
7.0000 -0.0001 -2.0000 0.0885 0.9581 -0.3780
3.0000 -11.0000 0.0000 -0.8553 0.3968 -0.3660
1.0000 -10.0000 -5.0000 -0.8585 0.4436 0.2992
-1.0000 10.0000 4.0000 0.8478 -0.3855 -0.2011
-3.0001 -10.9999 2.0001 -0.9281 -0.4411 -0.0700
-4.0001 -7.9999 -3.0000 -0.7515 -0.2805 0.5350
-7.0001 -3.9999 1.0000 -0.4275 -0.8869 0.4324
-2.0000 -4.9999 8.0000 -0.3555 -0.6892 -0.6750
-5.0000 5.0000 5.0000 0.3854 -0.9083 -0.0257
-1.0000 2.0000 9.0000 0.2453 -0.6500 -0.7787
-6.0000 5.0000 -1.0000 0.3051 -0.6798 0.6447
1.0001 11.9999 1.0000 1.0110 0.0229 -0.0492
-2.0000 7.0000 -6.0000 0.4782 0.0853 0.8287
0.9999 -11.9999 1.0000 -0.9580 0.1014 -0.3110

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.584
_diffrn_reflns_theta_min         4.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    2.00    --  -40.85 -57.00  90.00  101
  2  ω    -67.00  25.00   1.00    2.00    --  -40.85  57.00   0.00   92
  3  ω    -92.00 -61.00   1.00    2.00    --  -40.85 125.00 -60.00   31
  4  ω   -116.00  -8.00   1.00    2.00    --  -40.85 -77.00-150.00  108
  5  ω     31.00  65.00   1.00    2.00    --   40.85 -38.00 -30.00   34
  6  ω     97.00 172.00   1.00    8.00    --  107.03 125.00  90.00   75
  7  ω     87.00 117.00   1.00    8.00    --  107.03-125.00 -60.00   30
  8  ω     54.00 131.00   1.00    8.00    --  107.03 -30.00  30.00   77
  9  ω     34.00 122.00   1.00    8.00    --  107.03 -45.00 -30.00   88
 10  ω     63.00  89.00   1.00    8.00    --  107.03 -30.00-150.00   26
 11  ω     79.00 105.00   1.00    8.00    --  107.03 -94.00 150.00   26
 12  ω     79.00 175.00   1.00    8.00    --  107.03  30.00 -90.00   96
 13  ω     95.00 133.00   1.00    8.00    --  107.03 125.00 120.00   38
 14  ω     52.00 132.00   1.00    8.00    --  107.03 -61.00  60.00   80
 15  ω     92.00 177.00   1.00    8.00    --  107.03  30.00-150.00   85
 16  ω     36.00 125.00   1.00    8.00    --  107.03 -61.00-180.00   89
 17  ω     73.00 117.00   1.00    8.00    --  107.03-125.00  60.00   44
 18  ω     80.00 108.00   1.00    8.00    --  107.03-118.00 135.00   28
 19  ω     85.00 110.00   1.00    8.00    --  107.03 -94.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157249000
_diffrn_orient_matrix_UB_12      0.0820413000
_diffrn_orient_matrix_UB_13      0.0107722000
_diffrn_orient_matrix_UB_21      0.1202671000
_diffrn_orient_matrix_UB_22      -0.0032706000
_diffrn_orient_matrix_UB_23      -0.0581281000
_diffrn_orient_matrix_UB_31      -0.0820179000
_diffrn_orient_matrix_UB_32      0.0109074000
_diffrn_orient_matrix_UB_33      -0.0980578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                5040
_reflns_number_total             5253
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00057(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.071
_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)+(0.0552P)²+0.7505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 B1-F2 \\sim B1-F3 \\sim B1-F1 \\sim B1-F4 \\sim B1-F6 \\sim B1-F7 \\sim B1-F5
\\sim B1-F8
 with sigma of 0.02
 F2-F3 \\sim F2-F1 \\sim F2-F4 \\sim F3-F1 \\sim F3-F4 \\sim F1-F4 \\sim F6-F7
\\sim F6-F5 \\sim F6-F8 \\sim F7-F5
 \\sim F7-F8 \\sim F5-F8
 with sigma of 0.02
2. Rigid body (RIGU) restrains
 F1, F2, F3, F4, F5, F6, F7, F8, B1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.17716(2) 0.32854(2) 0.45724(2) 0.01635(9) Uani 1 1 d . . . . .
O1 O 0.20393(10) 0.43831(6) 0.50390(8) 0.0212(2) Uani 1 1 d . . . . .
O2 O 0.14622(12) 0.52020(7) 0.61435(10) 0.0326(3) Uani 1 1 d . . . . .
N1 N -0.01000(12) 0.26608(7) 0.39008(10) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.12552(12) 0.36703(7) 0.31082(9) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.36356(12) 0.35912(7) 0.38965(10) 0.0219(3) Uani 1 1 d . . . . .
N4 N 0.21439(13) 0.21430(7) 0.44921(10) 0.0206(3) Uani 1 1 d . . . . .
N5 N 0.30332(12) 0.29785(7) 0.59343(9) 0.0199(3) Uani 1 1 d . . . . .
N6 N 0.02146(12) 0.35123(7) 0.54295(9) 0.0190(2) Uani 1 1 d . . . . .
C1 C -0.08275(15) 0.31812(9) 0.32748(12) 0.0230(3) Uani 1 1 d . . . . .
H1A H -0.148(2) 0.2941(12) 0.2841(16) 0.031(5) Uiso 1 1 d . . . . .
H1B H -0.1245(19) 0.3527(11) 0.3714(15) 0.024(5) Uiso 1 1 d . . . . .
C2 C 0.00742(15) 0.36089(8) 0.26874(11) 0.0210(3) Uani 1 1 d . . . . .
C3 C -0.03054(16) 0.39237(9) 0.17815(12) 0.0259(3) Uani 1 1 d . . . . .
H3 H -0.117(2) 0.3867(11) 0.1480(15) 0.024(5) Uiso 1 1 d . . . . .
C4 C 0.05802(17) 0.43164(10) 0.13033(12) 0.0275(3) Uani 1 1 d . . . . .
H4 H 0.037(2) 0.4540(12) 0.0692(17) 0.033(5) Uiso 1 1 d . . . . .
C5 C 0.18146(16) 0.43745(9) 0.17249(12) 0.0250(3) Uani 1 1 d . . . . .
H5 H 0.243(2) 0.4645(11) 0.1403(15) 0.024(5) Uiso 1 1 d . . . . .
C6 C 0.21279(15) 0.40381(8) 0.26295(11) 0.0204(3) Uani 1 1 d . . . . .
C7 C 0.34283(15) 0.40472(8) 0.31257(11) 0.0213(3) Uani 1 1 d . . . . .
C8 C 0.43734(17) 0.44924(10) 0.27998(13) 0.0295(4) Uani 1 1 d . . . . .
H8 H 0.419(2) 0.4799(13) 0.2253(18) 0.036(6) Uiso 1 1 d . . . . .
C9 C 0.55749(17) 0.44702(11) 0.32840(15) 0.0350(4) Uani 1 1 d . . . . .
H9 H 0.625(3) 0.4775(15) 0.3081(19) 0.049(7) Uiso 1 1 d . . . . .
C10 C 0.58002(17) 0.40042(11) 0.40734(14) 0.0343(4) Uani 1 1 d . . . . .
H10 H 0.665(2) 0.3954(13) 0.4455(17) 0.037(6) Uiso 1 1 d . . . . .
C11 C 0.48125(16) 0.35780(10) 0.43494(13) 0.0290(4) Uani 1 1 d . . . . .
H11 H 0.495(2) 0.3250(12) 0.4900(18) 0.033(6) Uiso 1 1 d . . . . .
C12 C 0.03126(17) 0.20465(9) 0.33274(13) 0.0273(3) Uani 1 1 d . . . . .
H12A H 0.0519(18) 0.2203(11) 0.2687(15) 0.021(4) Uiso 1 1 d . . . . .
H12B H -0.037(2) 0.1686(12) 0.3200(17) 0.033(6) Uiso 1 1 d . . . . .
C13 C 0.14771(16) 0.17141(8) 0.38537(12) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.18295(17) 0.10011(9) 0.36957(13) 0.0264(3) Uani 1 1 d . . . . .
H14 H 0.1343(19) 0.0709(12) 0.3245(16) 0.024(5) Uiso 1 1 d . . . . .
C15 C 0.29086(17) 0.07392(9) 0.42128(13) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.318(2) 0.0269(13) 0.4122(16) 0.031(5) Uiso 1 1 d . . . . .
C16 C 0.35633(16) 0.11712(9) 0.49137(12) 0.0239(3) Uani 1 1 d . . . . .
H16 H 0.431(2) 0.0984(11) 0.5309(16) 0.028(5) Uiso 1 1 d . . . . .
C17 C 0.31393(15) 0.18684(8) 0.50515(11) 0.0207(3) Uani 1 1 d . . . . .
C18 C 0.36646(14) 0.23518(8) 0.58531(11) 0.0197(3) Uani 1 1 d . . . . .
C19 C 0.47147(15) 0.21700(9) 0.64888(12) 0.0247(3) Uani 1 1 d . . . . .
H19 H 0.514(2) 0.1709(11) 0.6390(17) 0.030(5) Uiso 1 1 d . . . . .
C20 C 0.51148(16) 0.26435(10) 0.72398(12) 0.0274(3) Uani 1 1 d . . . . .
H20 H 0.586(2) 0.2539(12) 0.7708(16) 0.028(5) Uiso 1 1 d . . . . .
C21 C 0.44701(17) 0.32816(10) 0.73356(13) 0.0285(4) Uani 1 1 d . . . . .
H21 H 0.471(2) 0.3607(13) 0.7844(18) 0.037(6) Uiso 1 1 d . . . . .
C22 C 0.34442(16) 0.34294(9) 0.66642(12) 0.0253(3) Uani 1 1 d . . . . .
H22 H 0.297(2) 0.3881(12) 0.6698(16) 0.029(5) Uiso 1 1 d . . . . .
C23 C -0.07735(16) 0.24437(9) 0.47728(13) 0.0264(3) Uani 1 1 d . . . . .
H23A H -0.162(2) 0.2289(12) 0.4592(16) 0.029(5) Uiso 1 1 d . . . . .
H23B H -0.030(2) 0.2047(12) 0.5127(16) 0.027(5) Uiso 1 1 d . . . . .
C24 C -0.07996(14) 0.30815(9) 0.54532(12) 0.0225(3) Uani 1 1 d . . . . .
C25 C -0.18125(16) 0.32552(10) 0.60140(13) 0.0283(4) Uani 1 1 d . . . . .
H25 H -0.255(2) 0.2927(13) 0.5983(17) 0.033(5) Uiso 1 1 d . . . . .
C26 C -0.17734(16) 0.38951(11) 0.65398(13) 0.0302(4) Uani 1 1 d . . . . .
H26 H -0.249(2) 0.4023(13) 0.6959(18) 0.040(6) Uiso 1 1 d . . . . .
C27 C -0.07483(16) 0.43552(10) 0.64718(12) 0.0261(3) Uani 1 1 d . . . . .
H27 H -0.068(2) 0.4818(14) 0.6753(18) 0.040(6) Uiso 1 1 d . . . . .
C28 C 0.02251(14) 0.41466(8) 0.59006(11) 0.0196(3) Uani 1 1 d . . . . .
C29 C 0.13391(14) 0.46278(8) 0.56860(11) 0.0210(3) Uani 1 1 d . . . . .
F1 F 0.1869(6) 0.5894(5) 0.0590(7) 0.0398(14) Uani 0.568(13) 1 d D . P A 1
F2 F 0.3263(4) 0.6036(3) -0.0619(3) 0.0363(9) Uani 0.568(13) 1 d D . P A 1
F3 F 0.3528(4) 0.67042(13) 0.0760(5) 0.0436(13) Uani 0.568(13) 1 d D . P A 1
F4 F 0.3922(10) 0.5507(5) 0.0839(9) 0.0325(18) Uani 0.568(13) 1 d D . P A 1
F5 F 0.1812(8) 0.5735(6) 0.0452(9) 0.0362(17) Uani 0.432(13) 1 d D . P A 2
F6 F 0.3195(5) 0.6323(6) -0.0410(6) 0.055(2) Uani 0.432(13) 1 d D . P A 2
F7 F 0.3091(7) 0.6542(4) 0.1243(6) 0.055(2) Uani 0.432(13) 1 d D . P A 2
F8 F 0.3916(13) 0.5484(6) 0.0729(12) 0.029(2) Uani 0.432(13) 1 d D . P A 2
B1 B 0.3078(2) 0.60311(11) 0.04473(15) 0.0315(4) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.1488(11) . ?
Co1 N1 2.4101(13) . ?
Co1 N2 2.1341(12) . ?
Co1 N3 2.2987(13) . ?
Co1 N4 2.1644(13) . ?
Co1 N5 2.2623(12) . ?
Co1 N6 2.1191(13) . ?
O1 C29 1.268(2) . ?
O2 C29 1.235(2) . ?
N1 C1 1.464(2) . ?
N1 C12 1.464(2) . ?
N1 C23 1.474(2) . ?
N2 C2 1.336(2) . ?
N2 C6 1.349(2) . ?
N3 C7 1.347(2) . ?
N3 C11 1.344(2) . ?
N4 C13 1.336(2) . ?
N4 C17 1.348(2) . ?
N5 C18 1.351(2) . ?
N5 C22 1.341(2) . ?
N6 C24 1.339(2) . ?
N6 C28 1.340(2) . ?
C1 H1A 0.98(2) . ?
C1 H1B 1.00(2) . ?
C1 C2 1.509(2) . ?
C2 C3 1.388(2) . ?
C3 H3 0.98(2) . ?
C3 C4 1.382(3) . ?
C4 H4 0.94(2) . ?
C4 C5 1.387(2) . ?
C5 H5 0.95(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.482(2) . ?
C7 C8 1.392(2) . ?
C8 H8 0.94(2) . ?
C8 C9 1.384(3) . ?
C9 H9 0.96(3) . ?
C9 C10 1.380(3) . ?
C10 H10 1.00(2) . ?
C10 C11 1.382(3) . ?
C11 H11 0.96(2) . ?
C12 H12A 0.95(2) . ?
C12 H12B 0.99(2) . ?
C12 C13 1.506(2) . ?
C13 C14 1.398(2) . ?
C14 H14 0.94(2) . ?
C14 C15 1.380(3) . ?
C15 H15 0.93(2) . ?
C15 C16 1.386(2) . ?
C16 H16 0.98(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.482(2) . ?
C18 C19 1.393(2) . ?
C19 H19 0.98(2) . ?
C19 C20 1.385(2) . ?
C20 H20 0.99(2) . ?
C20 C21 1.379(2) . ?
C21 H21 0.94(3) . ?
C21 C22 1.388(2) . ?
C22 H22 0.98(2) . ?
C23 H23A 0.95(2) . ?
C23 H23B 0.99(2) . ?
C23 C24 1.501(2) . ?
C24 C25 1.392(2) . ?
C25 H25 0.99(2) . ?
C25 C26 1.384(3) . ?
C26 H26 1.00(2) . ?
C26 C27 1.387(3) . ?
C27 H27 0.94(3) . ?
C27 C28 1.384(2) . ?
C28 C29 1.522(2) . ?
F1 B1 1.328(6) . ?
F2 B1 1.466(4) . ?
F3 B1 1.393(3) . ?
F4 B1 1.398(6) . ?
F5 B1 1.445(7) . ?
F6 B1 1.292(5) . ?
F7 B1 1.433(4) . ?
F8 B1 1.383(8) . ?

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 N1 130.89(4) . . ?
O1 Co1 N3 77.48(5) . . ?
O1 Co1 N4 157.90(5) . . ?
O1 Co1 N5 86.83(4) . . ?
N2 Co1 O1 88.39(5) . . ?
N2 Co1 N1 70.53(5) . . ?
N2 Co1 N3 73.62(5) . . ?
N2 Co1 N4 108.53(5) . . ?
N2 Co1 N5 158.73(5) . . ?
N3 Co1 N1 132.17(5) . . ?
N4 Co1 N1 69.82(5) . . ?
N4 Co1 N3 93.40(5) . . ?
N4 Co1 N5 72.23(5) . . ?
N5 Co1 N1 126.97(5) . . ?
N5 Co1 N3 85.11(5) . . ?
N6 Co1 O1 75.02(5) . . ?
N6 Co1 N1 69.79(5) . . ?
N6 Co1 N2 106.41(5) . . ?
N6 Co1 N3 152.48(5) . . ?
N6 Co1 N4 111.93(5) . . ?
N6 Co1 N5 92.33(5) . . ?
C29 O1 Co1 118.15(10) . . ?
C1 N1 Co1 106.21(9) . . ?
C1 N1 C23 112.23(13) . . ?
C12 N1 Co1 107.92(10) . . ?
C12 N1 C1 111.99(13) . . ?
C12 N1 C23 112.78(13) . . ?
C23 N1 Co1 105.15(9) . . ?
C2 N2 Co1 122.15(10) . . ?
C2 N2 C6 119.20(13) . . ?
C6 N2 Co1 118.43(10) . . ?
C7 N3 Co1 111.49(10) . . ?
C11 N3 Co1 127.17(11) . . ?
C11 N3 C7 117.08(14) . . ?
C13 N4 Co1 121.96(11) . . ?
C13 N4 C17 119.14(13) . . ?
C17 N4 Co1 118.72(10) . . ?
C18 N5 Co1 114.60(10) . . ?
C22 N5 Co1 125.33(11) . . ?
C22 N5 C18 117.65(13) . . ?
C24 N6 Co1 123.13(11) . . ?
C24 N6 C28 119.64(13) . . ?
C28 N6 Co1 117.02(10) . . ?
N1 C1 H1A 111.1(13) . . ?
N1 C1 H1B 108.6(12) . . ?
N1 C1 C2 109.10(13) . . ?
H1A C1 H1B 109.2(17) . . ?
C2 C1 H1A 111.7(13) . . ?
C2 C1 H1B 107.1(12) . . ?
N2 C2 C1 115.22(13) . . ?
N2 C2 C3 122.60(15) . . ?
C3 C2 C1 122.17(14) . . ?
C2 C3 H3 121.4(12) . . ?
C4 C3 C2 118.19(15) . . ?
C4 C3 H3 120.4(12) . . ?
C3 C4 H4 121.4(14) . . ?
C3 C4 C5 119.75(15) . . ?
C5 C4 H4 118.9(14) . . ?
C4 C5 H5 120.2(12) . . ?
C4 C5 C6 118.78(16) . . ?
C6 C5 H5 121.0(12) . . ?
N2 C6 C5 121.45(14) . . ?
N2 C6 C7 115.55(13) . . ?
C5 C6 C7 123.00(14) . . ?
N3 C7 C6 115.74(14) . . ?
N3 C7 C8 122.58(15) . . ?
C8 C7 C6 121.68(14) . . ?
C7 C8 H8 119.9(14) . . ?
C9 C8 C7 119.08(16) . . ?
C9 C8 H8 121.1(14) . . ?
C8 C9 H9 121.1(16) . . ?
C10 C9 C8 118.91(17) . . ?
C10 C9 H9 120.0(16) . . ?
C9 C10 H10 123.5(14) . . ?
C9 C10 C11 118.50(16) . . ?
C11 C10 H10 118.0(14) . . ?
N3 C11 C10 123.86(16) . . ?
N3 C11 H11 116.2(14) . . ?
C10 C11 H11 119.9(14) . . ?
N1 C12 H12A 109.8(12) . . ?
N1 C12 H12B 112.3(13) . . ?
N1 C12 C13 109.57(13) . . ?
H12A C12 H12B 105.2(18) . . ?
C13 C12 H12A 108.7(12) . . ?
C13 C12 H12B 111.3(13) . . ?
N4 C13 C12 115.60(13) . . ?
N4 C13 C14 122.10(16) . . ?
C14 C13 C12 122.30(15) . . ?
C13 C14 H14 120.6(13) . . ?
C15 C14 C13 118.45(16) . . ?
C15 C14 H14 121.0(13) . . ?
C14 C15 H15 121.2(14) . . ?
C14 C15 C16 119.50(15) . . ?
C16 C15 H15 119.3(14) . . ?
C15 C16 H16 120.3(12) . . ?
C15 C16 C17 118.88(15) . . ?
C17 C16 H16 120.8(12) . . ?
N4 C17 C16 121.61(15) . . ?
N4 C17 C18 114.41(13) . . ?
C16 C17 C18 123.84(14) . . ?
N5 C18 C17 114.96(13) . . ?
N5 C18 C19 122.30(14) . . ?
C19 C18 C17 122.72(14) . . ?
C18 C19 H19 118.5(14) . . ?
C20 C19 C18 118.87(15) . . ?
C20 C19 H19 122.6(14) . . ?
C19 C20 H20 121.8(12) . . ?
C21 C20 C19 119.32(15) . . ?
C21 C20 H20 118.8(13) . . ?
C20 C21 H21 121.1(15) . . ?
C20 C21 C22 118.44(16) . . ?
C22 C21 H21 120.5(15) . . ?
N5 C22 C21 123.41(15) . . ?
N5 C22 H22 115.5(12) . . ?
C21 C22 H22 121.1(12) . . ?
N1 C23 H23A 112.0(13) . . ?
N1 C23 H23B 109.5(12) . . ?
N1 C23 C24 107.63(13) . . ?
H23A C23 H23B 109.0(18) . . ?
C24 C23 H23A 109.8(13) . . ?
C24 C23 H23B 108.9(12) . . ?
N6 C24 C23 114.07(14) . . ?
N6 C24 C25 121.39(16) . . ?
C25 C24 C23 124.39(15) . . ?
C24 C25 H25 117.9(13) . . ?
C26 C25 C24 118.86(16) . . ?
C26 C25 H25 123.1(13) . . ?
C25 C26 H26 119.8(14) . . ?
C25 C26 C27 119.37(16) . . ?
C27 C26 H26 120.8(14) . . ?
C26 C27 H27 125.1(15) . . ?
C28 C27 C26 118.54(16) . . ?
C28 C27 H27 116.3(15) . . ?
N6 C28 C27 122.02(15) . . ?
N6 C28 C29 114.04(13) . . ?
C27 C28 C29 123.78(15) . . ?
O1 C29 C28 114.62(13) . . ?
O2 C29 O1 127.49(15) . . ?
O2 C29 C28 117.89(14) . . ?
F1 B1 F2 109.9(4) . . ?
F1 B1 F3 116.0(4) . . ?
F1 B1 F4 113.8(6) . . ?
F3 B1 F2 103.0(3) . . ?
F3 B1 F4 108.5(5) . . ?
F4 B1 F2 104.3(5) . . ?
F6 B1 F5 108.2(6) . . ?
F6 B1 F7 113.4(4) . . ?
F6 B1 F8 117.0(7) . . ?
F7 B1 F5 102.0(5) . . ?
F8 B1 F5 106.9(7) . . ?
F8 B1 F7 108.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C29 O2 169.15(13) . . . . ?
Co1 O1 C29 C28 -11.19(16) . . . . ?
Co1 N1 C1 C2 41.58(14) . . . . ?
Co1 N1 C12 C13 38.62(15) . . . . ?
Co1 N1 C23 C24 46.03(13) . . . . ?
Co1 N2 C2 C1 -6.16(18) . . . . ?
Co1 N2 C2 C3 172.96(11) . . . . ?
Co1 N2 C6 C5 -172.50(11) . . . . ?
Co1 N2 C6 C7 8.33(17) . . . . ?
Co1 N3 C7 C6 -22.67(16) . . . . ?
Co1 N3 C7 C8 158.32(13) . . . . ?
Co1 N3 C11 C10 -154.26(15) . . . . ?
Co1 N4 C13 C12 -10.4(2) . . . . ?
Co1 N4 C13 C14 170.44(12) . . . . ?
Co1 N4 C17 C16 -168.83(12) . . . . ?
Co1 N4 C17 C18 15.19(17) . . . . ?
Co1 N5 C18 C17 -18.47(16) . . . . ?
Co1 N5 C18 C19 162.72(12) . . . . ?
Co1 N5 C22 C21 -161.76(14) . . . . ?
Co1 N6 C24 C23 -3.36(18) . . . . ?
Co1 N6 C24 C25 -178.99(12) . . . . ?
Co1 N6 C28 C27 179.25(12) . . . . ?
Co1 N6 C28 C29 3.58(16) . . . . ?
N1 C1 C2 N2 -27.01(18) . . . . ?
N1 C1 C2 C3 153.87(14) . . . . ?
N1 C12 C13 N4 -21.9(2) . . . . ?
N1 C12 C13 C14 157.31(15) . . . . ?
N1 C23 C24 N6 -31.88(18) . . . . ?
N1 C23 C24 C25 143.60(15) . . . . ?
N2 C2 C3 C4 -0.1(2) . . . . ?
N2 C6 C7 N3 11.0(2) . . . . ?
N2 C6 C7 C8 -170.04(15) . . . . ?
N3 C7 C8 C9 -0.2(3) . . . . ?
N4 C13 C14 C15 -0.6(3) . . . . ?
N4 C17 C18 N5 3.03(19) . . . . ?
N4 C17 C18 C19 -178.16(14) . . . . ?
N5 C18 C19 C20 1.0(2) . . . . ?
N6 C24 C25 C26 1.3(2) . . . . ?
N6 C28 C29 O1 5.00(19) . . . . ?
N6 C28 C29 O2 -175.31(14) . . . . ?
C1 N1 C12 C13 155.18(14) . . . . ?
C1 N1 C23 C24 -69.01(16) . . . . ?
C1 C2 C3 C4 178.91(15) . . . . ?
C2 N2 C6 C5 2.2(2) . . . . ?
C2 N2 C6 C7 -176.98(13) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 N2 -1.2(2) . . . . ?
C4 C5 C6 C7 177.93(15) . . . . ?
C5 C6 C7 N3 -168.20(15) . . . . ?
C5 C6 C7 C8 10.8(2) . . . . ?
C6 N2 C2 C1 179.36(13) . . . . ?
C6 N2 C2 C3 -1.5(2) . . . . ?
C6 C7 C8 C9 -179.10(16) . . . . ?
C7 N3 C11 C10 0.4(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 N3 -0.3(3) . . . . ?
C11 N3 C7 C6 178.81(14) . . . . ?
C11 N3 C7 C8 -0.2(2) . . . . ?
C12 N1 C1 C2 -76.00(16) . . . . ?
C12 N1 C23 C24 163.38(13) . . . . ?
C12 C13 C14 C15 -179.73(16) . . . . ?
C13 N4 C17 C16 6.3(2) . . . . ?
C13 N4 C17 C18 -169.69(14) . . . . ?
C13 C14 C15 C16 4.0(2) . . . . ?
C14 C15 C16 C17 -2.3(2) . . . . ?
C15 C16 C17 N4 -2.9(2) . . . . ?
C15 C16 C17 C18 172.69(14) . . . . ?
C16 C17 C18 N5 -172.84(14) . . . . ?
C16 C17 C18 C19 6.0(2) . . . . ?
C17 N4 C13 C12 174.67(14) . . . . ?
C17 N4 C13 C14 -4.5(2) . . . . ?
C17 C18 C19 C20 -177.76(15) . . . . ?
C18 N5 C22 C21 -0.4(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C20 C21 C22 N5 1.1(3) . . . . ?
C22 N5 C18 C17 178.23(14) . . . . ?
C22 N5 C18 C19 -0.6(2) . . . . ?
C23 N1 C1 C2 155.97(13) . . . . ?
C23 N1 C12 C13 -77.08(17) . . . . ?
C23 C24 C25 C26 -173.84(15) . . . . ?
C24 N6 C28 C27 4.4(2) . . . . ?
C24 N6 C28 C29 -171.29(13) . . . . ?
C24 C25 C26 C27 1.9(2) . . . . ?
C25 C26 C27 C28 -2.0(2) . . . . ?
C26 C27 C28 N6 -1.2(2) . . . . ?
C26 C27 C28 C29 174.08(14) . . . . ?
C27 C28 C29 O1 -170.58(14) . . . . ?
C27 C28 C29 O2 9.1(2) . . . . ?
C28 N6 C24 C23 171.18(13) . . . . ?
C28 N6 C24 C25 -4.5(2) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.590
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_fl_c4b
_database_code_depnum_ccdc_archive 'CCDC 2245268'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Co N6 O, 2(B F4), C H4 O'
_chemical_formula_sum            'C29 H28 B2 Co F8 N6 O2'
_chemical_formula_weight         725.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H28 B2 N6 O2 F8 Co1'
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'
B B 0.0090 0.0039 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4225(3)
_cell_length_b                   12.9039(3)
_cell_length_c                   21.6590(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.254(2)
_cell_angle_gamma                90
_cell_volume                     3745.34(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      73.1990
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 8 0 0.1583
3 0 13 0.0667
-1 -8 -1 0.1446
-3 1 -13 0.0686
-8 3 1 0.0944
-3 7 -5 0.1446
4 6 -7 0.1293
-9 0 3 0.0968
-5 6 4 0.1347
-6 2 10 0.0920
-5 -3 12 0.1098
8 -1 -7 0.0591
-6 0 10 0.0883
0 7 9 0.1401
7 5 0 0.1312
-8 1 -6 0.0956
9 0 -3 0.0574

_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.149
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9932 8.3177 -0.4975 0.1991 0.4186 0.8861
3.0029 -0.2221 12.9039 0.3787 0.7944 -0.4748
-1.4140 -8.2157 -1.3508 -0.2515 -0.5286 -0.8107
-2.8905 1.0161 -12.8766 -0.3575 -0.7498 0.5568
-8.2075 2.7980 0.6518 0.7416 -0.5687 0.3557
-3.0510 7.1369 -5.1976 0.2358 -0.1813 0.9547
3.9711 6.2770 -7.1240 -0.4087 0.3129 0.8573
-8.5979 0.4866 2.8640 0.7929 -0.6079 0.0428
-5.0000 6.0000 4.0001 0.7753 -0.0127 0.5532
-6.0000 2.0000 10.0001 0.9909 -0.0175 -0.0559
-5.0000 -3.0000 12.0000 0.8327 -0.0585 -0.6599
8.0000 -1.0000 -7.0001 -0.9623 0.3602 0.0439
-6.0000 0.0000 10.0000 0.9196 -0.1023 -0.2674
0.0000 7.0000 9.0000 0.6752 0.6753 0.4462
7.0000 5.0000 -0.0001 -0.3429 0.8219 0.4596
-8.0001 1.0000 -5.9998 0.3475 -0.9065 0.3809
9.0000 -0.0000 -3.0001 -0.8119 0.6578 0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.402
_diffrn_reflns_theta_min         3.781
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -124.00 -99.00   1.00   10.00    --  -42.88 -99.00  60.00   25
  2  ω   -116.00 -15.00   1.00   10.00    --  -42.88 -57.00 120.00  101
  3  ω    -82.00  -8.00   1.00   10.00    --  -42.88 125.00-150.00   74
  4  ω   -122.00 -95.00   1.00   10.00    --  -42.88 -99.00 150.00   27
  5  ω   -116.00 -19.00   1.00   10.00    --  -42.88 -37.00   0.00   97
  6  ω     26.00  89.00   1.00   10.00    --   42.88-125.00  60.00   63
  7  ω     31.00 122.00   1.00   40.00    --  105.68 -30.00  60.00   91
  8  ω     31.00 124.00   1.00   40.00    --  105.68 -77.00  30.00   93
  9  ω     45.00 117.00   1.00   40.00    --  105.68-125.00-150.00   72
 10  ω     88.00 115.00   1.00   40.00    --  105.68-125.00 -60.00   27
 11  ω     30.00 133.00   1.00   40.00    --  105.68 -30.00 150.00  103
 12  ω    121.00 153.00   1.00   40.00    --  105.68 125.00-150.00   32
 13  ω    134.00 161.00   1.00   40.00    --  105.68  61.00  90.00   27
 14  ω     45.00  72.00   1.00   40.00    --  105.68 -94.00 -60.00   27
 15  ω     27.00  85.00   1.00   40.00    --  105.68 -94.00   0.00   58
 16  ω     86.00 140.00   1.00   40.00    --  105.68  45.00 -30.00   54
 17  ω     88.00 117.00   1.00   40.00    --  105.68-125.00  60.00   29
 18  ω     39.00 125.00   1.00   40.00    --  105.68 -77.00-150.00   86
 19  ω     26.00 154.00   1.00   40.00    --  105.68 -15.00 -60.00  128
;
_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      -0.0744474000
_diffrn_orient_matrix_UB_12      0.0356545000
_diffrn_orient_matrix_UB_13      0.0472878000
_diffrn_orient_matrix_UB_21      0.0871031000
_diffrn_orient_matrix_UB_22      0.0424425000
_diffrn_orient_matrix_UB_23      0.0420270000
_diffrn_orient_matrix_UB_31      -0.0098832000
_diffrn_orient_matrix_UB_32      0.1057536000
_diffrn_orient_matrix_UB_33      -0.0326746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6127
_reflns_number_total             7422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.174
_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)+(0.0950P)²+1.1509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1625
_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
 B1-F1A \\sim B1-F2A \\sim B1-F3A \\sim B1-F4A \\sim B1-F1B \\sim B1-F2B \\sim
B1-F3B \\sim B1-F4B
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F1A-F4A \\sim F2A-F3A \\sim F2A-F4A \\sim F3A-F4A
\\sim F1B-F2B \\sim F1B-F3B
 \\sim F1B-F4B \\sim F2B-F3B \\sim F2B-F4B \\sim F3B-F4B
 with sigma of 0.02
 F7A-B2A \\sim F8A-B2A \\sim F6A-B2A \\sim F5A-B2A \\sim F6B-B2B \\sim F5B-B2B
\\sim F8B-B2B \\sim F7B-B2B
 with sigma of 0.02
 F5A-F6A \\sim F5A-F7A \\sim F5A-F8A \\sim F6A-F7A \\sim F6A-F8A \\sim F7A-F8A
\\sim F5B-F6B \\sim F5B-F7B
 \\sim F5B-F8B \\sim F6B-F7B \\sim F6B-F8B \\sim F7B-F8B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim F4A \\sim F4B \\sim
B1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F5A \\sim F6A \\sim F7A \\sim F8A \\sim B2A \\sim F5B \\sim F6B \\sim F7B \\sim
F8B \\sim B2B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Rigid body (RIGU) restrains
 F1A, F1B, F2A, F2B, F3A, F3B, F4A, F4B, B1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5A, F6A, F7A, F8A, B2A, F5B, F6B, F7B, F8B, B2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=FVAR(1)
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(B2B)=1-FVAR(2)
 Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=Sof(B2A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27)
6.c Tetrahedral OH refined with riding coordinates:
 O1(H1)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.38779(3) 0.56246(3) 0.26853(2) 0.03958(14) Uani 1 1 d . . . . .
O1 O 0.45456(16) 0.69612(17) 0.16121(10) 0.0528(5) Uani 1 1 d . . . . .
H1 H 0.474040 0.725670 0.129502 0.079 Uiso 1 1 calc R U . . .
N1 N 0.33023(16) 0.45516(18) 0.19369(11) 0.0423(5) Uani 1 1 d . . . . .
N2 N 0.50495(16) 0.46159(18) 0.25453(10) 0.0402(5) Uani 1 1 d . . . . .
N3 N 0.48837(17) 0.57038(18) 0.35650(11) 0.0448(5) Uani 1 1 d . . . . .
N4 N 0.29697(17) 0.53681(18) 0.34126(11) 0.0435(5) Uani 1 1 d . . . . .
N5 N 0.24502(17) 0.64673(19) 0.24485(11) 0.0452(5) Uani 1 1 d . . . . .
N6 N 0.46542(17) 0.70310(19) 0.26449(11) 0.0448(5) Uani 1 1 d . . . . .
C1 C 0.2375(2) 0.4489(2) 0.16614(14) 0.0488(7) Uani 1 1 d . . . . .
H1A H 0.186753 0.491920 0.181182 0.059 Uiso 1 1 calc R U . . .
C2 C 0.2127(2) 0.3836(2) 0.11738(14) 0.0506(7) Uani 1 1 d . . . . .
H2 H 0.146641 0.382158 0.099155 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2853(2) 0.3205(3) 0.09562(14) 0.0541(7) Uani 1 1 d . . . . .
H3 H 0.270457 0.274917 0.061884 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3803(2) 0.3245(3) 0.12372(14) 0.0510(7) Uani 1 1 d . . . . .
H4 H 0.431314 0.280643 0.109866 0.061 Uiso 1 1 calc R U . . .
C5 C 0.40065(19) 0.3926(2) 0.17215(12) 0.0413(6) Uani 1 1 d . . . . .
C6 C 0.5003(2) 0.3979(2) 0.20505(13) 0.0430(6) Uani 1 1 d . . . . .
C7 C 0.5814(2) 0.3406(3) 0.18845(15) 0.0528(7) Uani 1 1 d . . . . .
H7 H 0.577404 0.298303 0.152492 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6690(2) 0.3463(3) 0.22570(17) 0.0586(8) Uani 1 1 d . . . . .
H8 H 0.725958 0.307595 0.215381 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6732(2) 0.4082(3) 0.27758(16) 0.0531(7) Uani 1 1 d . . . . .
H9 H 0.732123 0.410958 0.304010 0.064 Uiso 1 1 calc R U . . .
C10 C 0.59005(19) 0.4666(2) 0.29071(13) 0.0438(6) Uani 1 1 d . . . . .
C11 C 0.5910(2) 0.5415(2) 0.34309(15) 0.0495(7) Uani 1 1 d . . . . .
H11A H 0.624809 0.509816 0.380265 0.059 Uiso 1 1 calc R U . . .
H11B H 0.628684 0.604315 0.332413 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4479(2) 0.4988(2) 0.40104(14) 0.0493(7) Uani 1 1 d . . . . .
H12A H 0.471324 0.519175 0.443484 0.059 Uiso 1 1 calc R U . . .
H12B H 0.472349 0.427825 0.393372 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3352(2) 0.4999(2) 0.39549(13) 0.0467(6) Uani 1 1 d . . . . .
C14 C 0.2758(2) 0.4687(3) 0.44156(15) 0.0542(7) Uani 1 1 d . . . . .
H14 H 0.304325 0.441140 0.479216 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1730(3) 0.4783(3) 0.43178(16) 0.0587(8) Uani 1 1 d . . . . .
H15 H 0.129983 0.454117 0.462032 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1336(2) 0.5232(3) 0.37804(15) 0.0538(7) Uani 1 1 d . . . . .
H16 H 0.063653 0.532859 0.371591 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1977(2) 0.5539(2) 0.33356(14) 0.0450(6) Uani 1 1 d . . . . .
C18 C 0.1682(2) 0.6121(2) 0.27664(13) 0.0447(6) Uani 1 1 d . . . . .
C19 C 0.0693(2) 0.6322(3) 0.25788(15) 0.0523(7) Uani 1 1 d . . . . .
H19 H 0.016505 0.607534 0.281333 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0493(2) 0.6889(3) 0.20428(16) 0.0574(8) Uani 1 1 d . . . . .
H20 H -0.017566 0.702380 0.189847 0.069 Uiso 1 1 calc R U . . .
C21 C 0.1274(2) 0.7255(3) 0.17230(16) 0.0557(7) Uani 1 1 d . . . . .
H21 H 0.115354 0.765740 0.135924 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2239(2) 0.7029(2) 0.19373(15) 0.0522(7) Uani 1 1 d . . . . .
H22 H 0.277532 0.728200 0.171247 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4817(2) 0.6810(2) 0.37494(14) 0.0497(7) Uani 1 1 d . . . . .
H23A H 0.532497 0.696692 0.408580 0.060 Uiso 1 1 calc R U . . .
H23B H 0.414909 0.695959 0.389946 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4996(2) 0.7458(2) 0.31884(14) 0.0476(6) Uani 1 1 d . . . . .
C25 C 0.5483(2) 0.8398(2) 0.32106(16) 0.0541(7) Uani 1 1 d . . . . .
H25 H 0.570159 0.869865 0.359525 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5648(2) 0.8897(2) 0.26565(17) 0.0546(7) Uani 1 1 d . . . . .
H26 H 0.597030 0.955289 0.266157 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5349(2) 0.8450(2) 0.21045(16) 0.0530(7) Uani 1 1 d . . . . .
H27 H 0.547463 0.877889 0.172417 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4855(2) 0.7497(2) 0.21136(14) 0.0475(6) Uani 1 1 d . . . . .
F1A F 0.8569(4) 0.5822(4) 0.32534(19) 0.0941(15) Uani 0.764(9) 1 d D U P A 1
F1B F 0.8778(9) 0.5288(12) 0.3484(8) 0.095(4) Uani 0.236(9) 1 d D U P A 2
F2A F 0.7736(2) 0.6781(3) 0.3889(3) 0.0910(14) Uani 0.764(9) 1 d D U P A 1
F2B F 0.9294(11) 0.6606(14) 0.4076(9) 0.058(3) Uani 0.236(9) 1 d D U P A 2
F3A F 0.9329(4) 0.6378(6) 0.4145(3) 0.0821(18) Uani 0.764(9) 1 d D U P A 1
F3B F 0.7966(8) 0.5712(13) 0.4329(4) 0.075(3) Uani 0.236(9) 1 d D U P A 2
F4A F 0.8101(3) 0.5141(4) 0.4125(3) 0.1063(18) Uani 0.764(9) 1 d D U P A 1
F4B F 0.7855(8) 0.6691(9) 0.3505(7) 0.080(4) Uani 0.236(9) 1 d D U P A 2
B1 B 0.8452(2) 0.6030(3) 0.38550(16) 0.0529(7) Uani 1 1 d D U . . .
F5A F 0.6486(6) 0.3224(6) 0.5022(4) 0.0756(16) Uani 0.561(8) 1 d D U P B 1
F6A F 0.4952(5) 0.2695(6) 0.4694(3) 0.0848(15) Uani 0.561(8) 1 d D U P B 1
F7A F 0.6077(5) 0.2977(5) 0.3985(2) 0.0680(14) Uani 0.561(8) 1 d D U P B 1
F8A F 0.6334(6) 0.1664(4) 0.4666(3) 0.1038(18) Uani 0.561(8) 1 d D U P B 1
B2A B 0.5952(7) 0.2657(7) 0.4576(4) 0.0735(15) Uani 0.561(8) 1 d D U P B 1
F5B F 0.5739(7) 0.1742(5) 0.4963(4) 0.109(2) Uani 0.439(8) 1 d D U P B 2
F6B F 0.6300(9) 0.3452(8) 0.4931(5) 0.091(2) Uani 0.439(8) 1 d D U P B 2
F7B F 0.5833(8) 0.2640(7) 0.4056(4) 0.0882(19) Uani 0.439(8) 1 d D U P B 2
F8B F 0.4719(7) 0.3066(6) 0.4756(4) 0.0797(18) Uani 0.439(8) 1 d D U P B 2
B2B B 0.5698(10) 0.2693(9) 0.4670(5) 0.0804(16) Uani 0.439(8) 1 d D U P B 2
O2 O 0.4909(2) 0.7754(3) 0.05701(13) 0.0846(8) Uani 1 1 d . . . . .
H2A H 0.460227 0.737505 0.030751 0.127 Uiso 1 1 calc R U . . .
C29 C 0.5825(4) 0.8021(4) 0.0360(2) 0.0881(13) Uani 1 1 d . . . . .
H29A H 0.572855 0.838729 -0.003544 0.132 Uiso 1 1 calc R U . . .
H29B H 0.621878 0.739231 0.030203 0.132 Uiso 1 1 calc R U . . .
H29C H 0.617804 0.847221 0.066304 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.236(2) . ?
Co1 N2 2.077(2) . ?
Co1 N3 2.274(2) . ?
Co1 N4 2.072(2) . ?
Co1 N5 2.238(2) . ?
Co1 N6 2.097(2) . ?
O1 H1 0.8400 . ?
O1 C28 1.334(4) . ?
N1 C1 1.352(3) . ?
N1 C5 1.346(4) . ?
N2 C6 1.349(4) . ?
N2 C10 1.350(3) . ?
N3 C11 1.472(4) . ?
N3 C12 1.462(4) . ?
N3 C23 1.486(4) . ?
N4 C13 1.342(4) . ?
N4 C17 1.351(4) . ?
N5 C18 1.348(4) . ?
N5 C22 1.340(4) . ?
N6 C24 1.356(4) . ?
N6 C28 1.339(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.377(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 C6 1.481(4) . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C10 C11 1.489(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.511(4) . ?
C13 C14 1.372(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 C18 1.479(4) . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.506(4) . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(4) . ?
F1A B1 1.349(5) . ?
F1B B1 1.339(9) . ?
F2A B1 1.370(5) . ?
F2B B1 1.414(9) . ?
F3A B1 1.378(5) . ?
F3B B1 1.313(8) . ?
F4A B1 1.381(5) . ?
F4B B1 1.370(8) . ?
F5A B2A 1.379(9) . ?
F6A B2A 1.381(9) . ?
F7A B2A 1.364(8) . ?
F8A B2A 1.391(9) . ?
F5B B2B 1.381(11) . ?
F6B B2B 1.371(11) . ?
F7B B2B 1.354(11) . ?
F8B B2B 1.423(11) . ?
O2 H2A 0.8400 . ?
O2 C29 1.379(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 143.09(9) . . ?
N1 Co1 N5 83.02(8) . . ?
N2 Co1 N1 74.90(8) . . ?
N2 Co1 N3 74.46(9) . . ?
N2 Co1 N5 156.48(9) . . ?
N2 Co1 N6 98.87(9) . . ?
N4 Co1 N1 104.96(9) . . ?
N4 Co1 N2 119.59(9) . . ?
N4 Co1 N3 73.57(9) . . ?
N4 Co1 N5 73.67(9) . . ?
N4 Co1 N6 119.01(10) . . ?
N5 Co1 N3 129.07(9) . . ?
N6 Co1 N1 131.13(9) . . ?
N6 Co1 N3 73.94(9) . . ?
N6 Co1 N5 89.48(9) . . ?
C28 O1 H1 109.5 . . ?
C1 N1 Co1 128.93(19) . . ?
C5 N1 Co1 113.70(17) . . ?
C5 N1 C1 117.3(2) . . ?
C6 N2 Co1 119.76(17) . . ?
C6 N2 C10 119.4(2) . . ?
C10 N2 Co1 120.52(19) . . ?
C11 N3 Co1 109.94(18) . . ?
C11 N3 C23 111.6(2) . . ?
C12 N3 Co1 107.42(16) . . ?
C12 N3 C11 110.9(2) . . ?
C12 N3 C23 113.5(2) . . ?
C23 N3 Co1 103.09(17) . . ?
C13 N4 Co1 120.66(19) . . ?
C13 N4 C17 119.4(3) . . ?
C17 N4 Co1 119.9(2) . . ?
C18 N5 Co1 113.08(18) . . ?
C22 N5 Co1 126.2(2) . . ?
C22 N5 C18 117.9(2) . . ?
C24 N6 Co1 117.4(2) . . ?
C28 N6 Co1 123.32(19) . . ?
C28 N6 C24 119.2(3) . . ?
N1 C1 H1A 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 116.0(2) . . ?
C4 C5 C6 121.9(3) . . ?
N2 C6 C5 114.2(2) . . ?
N2 C6 C7 122.1(3) . . ?
C7 C6 C5 123.6(3) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.3(3) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.2(3) . . ?
N2 C10 C11 116.3(2) . . ?
C9 C10 C11 122.4(2) . . ?
N3 C11 C10 110.3(2) . . ?
N3 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
N3 C12 C13 110.4(2) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N4 C13 C12 113.8(3) . . ?
N4 C13 C14 122.1(3) . . ?
C14 C13 C12 124.0(3) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
N4 C17 C16 120.9(3) . . ?
N4 C17 C18 113.7(3) . . ?
C16 C17 C18 125.3(3) . . ?
N5 C18 C17 114.7(2) . . ?
N5 C18 C19 122.3(3) . . ?
C19 C18 C17 123.0(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
N5 C22 C21 122.8(3) . . ?
N5 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N3 C23 H23A 110.2 . . ?
N3 C23 H23B 110.2 . . ?
N3 C23 C24 107.6(2) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
N6 C24 C23 114.4(2) . . ?
N6 C24 C25 121.6(3) . . ?
C25 C24 C23 123.9(3) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.3(3) . . ?
C28 C27 H27 120.8 . . ?
O1 C28 N6 113.5(3) . . ?
O1 C28 C27 124.8(3) . . ?
N6 C28 C27 121.7(3) . . ?
F1A B1 F2A 108.3(4) . . ?
F1A B1 F3A 111.2(4) . . ?
F1A B1 F4A 107.8(4) . . ?
F1B B1 F2B 107.2(9) . . ?
F1B B1 F4B 108.3(7) . . ?
F2A B1 F3A 109.2(4) . . ?
F2A B1 F4A 108.0(4) . . ?
F3A B1 F4A 112.3(4) . . ?
F3B B1 F1B 116.1(8) . . ?
F3B B1 F2B 108.8(8) . . ?
F3B B1 F4B 109.1(7) . . ?
F4B B1 F2B 106.9(8) . . ?
F5A B2A F6A 108.9(7) . . ?
F5A B2A F8A 102.6(6) . . ?
F6A B2A F8A 111.1(7) . . ?
F7A B2A F5A 114.2(7) . . ?
F7A B2A F6A 109.6(6) . . ?
F7A B2A F8A 110.2(7) . . ?
F5B B2B F8B 104.6(8) . . ?
F6B B2B F5B 115.9(9) . . ?
F6B B2B F8B 103.4(8) . . ?
F7B B2B F5B 113.8(9) . . ?
F7B B2B F6B 109.5(9) . . ?
F7B B2B F8B 108.8(9) . . ?
C29 O2 H2A 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2 0.84 1.72 2.550(4) 167.7 . yes

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 N1 C1 C2 175.6(2) . . . . ?
Co1 N1 C5 C4 -176.8(2) . . . . ?
Co1 N1 C5 C6 5.6(3) . . . . ?
Co1 N2 C6 C5 -11.8(3) . . . . ?
Co1 N2 C6 C7 170.3(2) . . . . ?
Co1 N2 C10 C9 -172.4(2) . . . . ?
Co1 N2 C10 C11 4.7(3) . . . . ?
Co1 N3 C11 C10 -29.9(3) . . . . ?
Co1 N3 C12 C13 -36.9(3) . . . . ?
Co1 N3 C23 C24 -49.3(2) . . . . ?
Co1 N4 C13 C12 10.5(3) . . . . ?
Co1 N4 C13 C14 -170.9(2) . . . . ?
Co1 N4 C17 C16 170.4(2) . . . . ?
Co1 N4 C17 C18 -13.0(3) . . . . ?
Co1 N5 C18 C17 19.6(3) . . . . ?
Co1 N5 C18 C19 -161.9(2) . . . . ?
Co1 N5 C22 C21 159.1(2) . . . . ?
Co1 N6 C24 C23 3.7(3) . . . . ?
Co1 N6 C24 C25 -177.7(2) . . . . ?
Co1 N6 C28 O1 -2.3(3) . . . . ?
Co1 N6 C28 C27 178.1(2) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
N1 C5 C6 N2 3.3(4) . . . . ?
N1 C5 C6 C7 -178.8(3) . . . . ?
N2 C6 C7 C8 2.5(5) . . . . ?
N2 C10 C11 N3 18.3(4) . . . . ?
N3 C12 C13 N4 20.1(4) . . . . ?
N3 C12 C13 C14 -158.5(3) . . . . ?
N3 C23 C24 N6 33.3(3) . . . . ?
N3 C23 C24 C25 -145.4(3) . . . . ?
N4 C13 C14 C15 -1.6(5) . . . . ?
N4 C17 C18 N5 -5.7(3) . . . . ?
N4 C17 C18 C19 175.8(3) . . . . ?
N5 C18 C19 C20 0.6(4) . . . . ?
N6 C24 C25 C26 -1.9(4) . . . . ?
C1 N1 C5 C4 0.1(4) . . . . ?
C1 N1 C5 C6 -177.4(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 N1 0.8(5) . . . . ?
C3 C4 C5 C6 178.2(3) . . . . ?
C4 C5 C6 N2 -174.3(3) . . . . ?
C4 C5 C6 C7 3.6(4) . . . . ?
C5 N1 C1 C2 -0.8(5) . . . . ?
C5 C6 C7 C8 -175.2(3) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
C6 N2 C10 C11 177.8(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 -2.0(5) . . . . ?
C8 C9 C10 N2 1.7(5) . . . . ?
C8 C9 C10 C11 -175.2(3) . . . . ?
C9 C10 C11 N3 -164.6(3) . . . . ?
C10 N2 C6 C5 175.1(2) . . . . ?
C10 N2 C6 C7 -2.8(4) . . . . ?
C11 N3 C12 C13 -157.1(2) . . . . ?
C11 N3 C23 C24 68.6(3) . . . . ?
C12 N3 C11 C10 88.8(3) . . . . ?
C12 N3 C23 C24 -165.2(2) . . . . ?
C12 C13 C14 C15 176.8(3) . . . . ?
C13 N4 C17 C16 -7.3(4) . . . . ?
C13 N4 C17 C18 169.3(2) . . . . ?
C13 C14 C15 C16 -3.2(5) . . . . ?
C14 C15 C16 C17 2.7(5) . . . . ?
C15 C16 C17 N4 2.6(5) . . . . ?
C15 C16 C17 C18 -173.6(3) . . . . ?
C16 C17 C18 N5 170.6(3) . . . . ?
C16 C17 C18 C19 -7.8(5) . . . . ?
C17 N4 C13 C12 -171.8(2) . . . . ?
C17 N4 C13 C14 6.8(4) . . . . ?
C17 C18 C19 C20 179.0(3) . . . . ?
C18 N5 C22 C21 -0.6(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 N5 -0.2(5) . . . . ?
C22 N5 C18 C17 -178.1(3) . . . . ?
C22 N5 C18 C19 0.4(4) . . . . ?
C23 N3 C11 C10 -143.6(2) . . . . ?
C23 N3 C12 C13 76.4(3) . . . . ?
C23 C24 C25 C26 176.7(3) . . . . ?
C24 N6 C28 O1 175.1(2) . . . . ?
C24 N6 C28 C27 -4.5(4) . . . . ?
C24 C25 C26 C27 -1.3(5) . . . . ?
C25 C26 C27 C28 1.6(5) . . . . ?
C26 C27 C28 O1 -178.2(3) . . . . ?
C26 C27 C28 N6 1.3(4) . . . . ?
C28 N6 C24 C23 -173.9(3) . . . . ?
C28 N6 C24 C25 4.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.478 0.000 0.500 428.3 102.9 ?
2 0.028 0.500 0.000 428.3 102.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.607
####################################################################### 
# 
# 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_fl178
_database_code_depnum_ccdc_archive 'CCDC 2245267'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Co N6 O, 2(F6 P)'
_chemical_formula_sum            'C29 H26 Co F12 N6 O P2'
_chemical_formula_weight         823.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H26 N6 O5 S1 Co1'
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'
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.3970(3)
_cell_length_b                   39.0957(13)
_cell_length_c                   14.0077(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6241.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11830
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.1280
_cell_measurement_theta_min      4.5110
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    6.294
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -8 2 0.0988
1 1 -9 0.0558
0 -2 9 0.0730
7 -8 1 0.0984
2 23 -3 0.0721
-1 23 -3 0.0734
-7 8 -1 0.0902
1 -23 3 0.0366
3 21 4 0.0765
1 -24 -3 0.0451
5 -20 -1 0.0666
1 10 8 0.0704
2 -13 -7 0.0477
6 -13 -3 0.0823
0 -11 -8 0.0575
-1 25 2 0.0756
2 -24 -2 0.0374
2 13 7 0.0688
3 -7 8 0.0686
-1 -14 7 0.0626
2 13 -7 0.0608
-4 -21 2 0.0772
4 21 -2 0.0772
-3 -21 -3 0.0653

_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.7983 -7.7276 2.2700 -0.0425 0.0799 0.9959
1.0624 1.1237 -8.9904 0.4772 -0.8780 -0.0385
-0.1584 -2.0933 9.0600 -0.4708 0.8664 0.1661
6.9259 -7.8657 1.4949 -0.0076 0.0001 1.0000
2.3048 22.6450 -2.9791 0.9964 0.0789 -0.0318
-1.2776 23.2611 -3.2772 0.8638 0.0680 -0.4992
-6.9220 7.8996 -1.4993 0.0091 -0.0000 -1.0000
0.9125 -23.4578 3.2825 -0.8876 -0.0699 0.4553
3.0011 20.9809 3.9995 0.6699 0.7435 0.2006
0.9993 -23.9950 -2.9999 -0.6289 -0.7041 0.3611
4.9999 -20.0118 -1.0003 -0.3964 -0.4477 0.8567
1.0001 9.9818 7.9998 0.0343 0.9612 0.1496
2.0001 -12.9927 -7.0001 -0.0395 -0.9195 0.2851
6.0005 -13.0125 -3.0005 -0.0282 -0.5314 0.8643
-0.0000 -10.9849 -7.9999 -0.0215 -0.9805 -0.0106
-0.9992 24.9966 1.9998 0.7060 0.6215 -0.3908
1.9994 -24.0000 -1.9999 -0.6261 -0.6071 0.5059
2.0005 12.9799 6.9997 0.2247 0.9098 0.2228
2.9997 -7.0225 7.9998 -0.4438 0.6707 0.6071
-1.0012 -14.0071 7.0003 -0.8205 0.4633 0.1652
2.0013 13.0040 -7.0004 0.8332 -0.4825 -0.0263
-4.0016 -20.9880 2.0007 -0.9770 -0.1443 -0.2208
4.0016 20.9880 -2.0007 0.9770 0.1443 0.2208
-3.0012 -20.9826 -2.9995 -0.7134 -0.6440 -0.1828

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.401
_diffrn_reflns_theta_min         4.524
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1333
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  32.00   1.00   10.00    --  -42.20  37.00 -90.00   96
  2  ω    -91.00  -9.00   1.00   10.00    --  -42.20 125.00   0.00   82
  3  ω   -114.00 -18.00   1.00   10.00    --  -42.20 -37.00  90.00   96
  4  ω     35.00 105.00   1.00   10.00    --   42.20  37.00   0.00   70
  5  ω     43.00  90.00   1.00   10.00    --   42.20-125.00 -60.00   47
  6  ω    153.00 178.00   1.00   40.00    --  109.26  45.00  60.00   25
  7  ω     49.00 106.00   1.00   40.00    --  109.26 -94.00 150.00   57
  8  ω     51.00 137.00   1.00   40.00    --  109.26 -61.00 150.00   86
  9  ω     34.00 137.00   1.00   40.00    --  109.26 -30.00  60.00  103
 10  ω     48.00  80.00   1.00   40.00    --  109.26 -94.00 -30.00   32
 11  ω     84.00 115.00   1.00   40.00    --  109.26-111.00 -90.00   31
 12  ω     30.00 107.00   1.00   40.00    --  109.26 -94.00   0.00   77
 13  ω    139.00 171.00   1.00   40.00    --  109.26 111.00  60.00   32
 14  ω     85.00 170.00   1.00   40.00    --  109.26  45.00-120.00   85
 15  ω    108.00 171.00   1.00   40.00    --  109.26 111.00 150.00   63
 16  ω     34.00 114.00   1.00   40.00    --  109.26-111.00 120.00   80
 17  ω    108.00 165.00   1.00   40.00    --  109.26 111.00-180.00   57
 18  ω     34.00 106.00   1.00   40.00    --  109.26 -15.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0463916000
_diffrn_orient_matrix_UB_12      0.0335685000
_diffrn_orient_matrix_UB_13      -0.0434016000
_diffrn_orient_matrix_UB_21      -0.0023604000
_diffrn_orient_matrix_UB_22      0.0168101000
_diffrn_orient_matrix_UB_23      0.0994768000
_diffrn_orient_matrix_UB_31      0.1269337000
_diffrn_orient_matrix_UB_32      -0.0119844000
_diffrn_orient_matrix_UB_33      0.0177792000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                4824
_reflns_number_total             6537
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      0.886
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
P3 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim P4 \\sim F17 \\sim
F18 \\sim F19 \\sim F20: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
3. Others
 Fixed Sof: P3(0.25) F12(0.5) F13(0.25) F14(0.25) F15(0.25) F16(0.25) P4(0.25)
 F17(0.25) F18(0.5) F19(0.25) F20(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C12(H12A,H12B), C23(H23A,H23B), C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.04211(3) 0.12408(2) 0.54077(2) 0.02102(7) Uani 1 1 d . . . . .
O1 O 0.08423(13) 0.09590(4) 0.40138(11) 0.0288(3) Uani 1 1 d . . . . .
H1 H 0.037(2) 0.0867(8) 0.370(2) 0.051(9) Uiso 1 1 d . . . . .
N1 N 0.01339(15) 0.18132(4) 0.57366(14) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.03595(14) 0.13072(4) 0.69083(13) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.18524(14) 0.09213(4) 0.60332(12) 0.0242(3) Uani 1 1 d . . . . .
N4 N -0.11997(14) 0.13885(4) 0.48018(12) 0.0233(3) Uani 1 1 d . . . . .
N5 N -0.07374(13) 0.07711(4) 0.54625(12) 0.0217(3) Uani 1 1 d . . . . .
N6 N 0.17160(14) 0.15230(4) 0.46564(13) 0.0276(4) Uani 1 1 d . . . . .
C1 C -0.0594(2) 0.18398(6) 0.65933(17) 0.0347(5) Uani 1 1 d . . . . .
H1A H -0.143113 0.181250 0.642102 0.042 Uiso 1 1 calc R U . . .
H1B H -0.049063 0.206793 0.688816 0.042 Uiso 1 1 calc R U . . .
C2 C -0.02410(17) 0.15657(6) 0.72906(16) 0.0315(5) Uani 1 1 d . . . . .
C3 C -0.0460(2) 0.15837(6) 0.82641(17) 0.0378(5) Uani 1 1 d . . . . .
H3 H -0.089279 0.176891 0.852641 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0036(2) 0.13270(7) 0.88396(17) 0.0417(6) Uani 1 1 d . . . . .
H4 H -0.021999 0.132492 0.950099 0.050 Uiso 1 1 calc R U . . .
C5 C 0.06646(19) 0.10699(6) 0.84517(16) 0.0359(5) Uani 1 1 d . . . . .
H5 H 0.099480 0.089750 0.884706 0.043 Uiso 1 1 calc R U . . .
C6 C 0.08685(17) 0.10713(5) 0.74765(15) 0.0278(4) Uani 1 1 d . . . . .
C7 C 0.17189(18) 0.08485(5) 0.69685(15) 0.0268(4) Uani 1 1 d . . . . .
C8 C 0.2366(2) 0.05957(6) 0.74233(16) 0.0358(5) Uani 1 1 d . . . . .
H8 H 0.222881 0.054364 0.807632 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3215(2) 0.04202(6) 0.69098(17) 0.0370(5) Uani 1 1 d . . . . .
H9 H 0.366355 0.024463 0.720383 0.044 Uiso 1 1 calc R U . . .
C10 C 0.33973(19) 0.05049(5) 0.59657(15) 0.0297(4) Uani 1 1 d . . . . .
H10 H 0.399968 0.039727 0.560573 0.036 Uiso 1 1 calc R U . . .
C11 C 0.26804(17) 0.07509(5) 0.55537(15) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.278386 0.080081 0.489533 0.032 Uiso 1 1 calc R U . . .
C12 C -0.04624(19) 0.19618(5) 0.48979(17) 0.0327(5) Uani 1 1 d . . . . .
H12A H 0.010841 0.199848 0.437510 0.039 Uiso 1 1 calc R U . . .
H12B H -0.081440 0.218524 0.506723 0.039 Uiso 1 1 calc R U . . .
C13 C -0.14020(17) 0.17173(5) 0.45826(16) 0.0271(4) Uani 1 1 d . . . . .
C14 C -0.24083(19) 0.18211(6) 0.41056(16) 0.0318(5) Uani 1 1 d . . . . .
H14 H -0.253109 0.205442 0.394511 0.038 Uiso 1 1 calc R U . . .
C15 C -0.32233(19) 0.15745(6) 0.38726(16) 0.0339(5) Uani 1 1 d . . . . .
H15 H -0.391243 0.163697 0.353328 0.041 Uiso 1 1 calc R U . . .
C16 C -0.30455(18) 0.12358(6) 0.41295(15) 0.0306(4) Uani 1 1 d . . . . .
H16 H -0.361767 0.106657 0.398790 0.037 Uiso 1 1 calc R U . . .
C17 C -0.20106(17) 0.11491(5) 0.45995(14) 0.0237(4) Uani 1 1 d . . . . .
C18 C -0.17375(17) 0.08015(5) 0.49521(14) 0.0233(4) Uani 1 1 d . . . . .
C19 C -0.24749(19) 0.05237(6) 0.47831(15) 0.0297(4) Uani 1 1 d . . . . .
H19 H -0.316283 0.055028 0.440737 0.036 Uiso 1 1 calc R U . . .
C20 C -0.21922(19) 0.02092(6) 0.51693(16) 0.0322(5) Uani 1 1 d . . . . .
H20 H -0.269726 0.001859 0.507899 0.039 Uiso 1 1 calc R U . . .
C21 C -0.11727(18) 0.01745(5) 0.56857(15) 0.0279(4) Uani 1 1 d . . . . .
H21 H -0.095734 -0.003975 0.595326 0.033 Uiso 1 1 calc R U . . .
C22 C -0.04688(18) 0.04595(5) 0.58058(15) 0.0251(4) Uani 1 1 d . . . . .
H22 H 0.024399 0.043377 0.614993 0.030 Uiso 1 1 calc R U . . .
C23 C 0.13329(19) 0.19474(6) 0.58567(19) 0.0368(5) Uani 1 1 d . . . . .
H23A H 0.165927 0.187078 0.647578 0.044 Uiso 1 1 calc R U . . .
H23B H 0.131923 0.220058 0.585197 0.044 Uiso 1 1 calc R U . . .
C24 C 0.20838(18) 0.18181(5) 0.50531(19) 0.0336(5) Uani 1 1 d . . . . .
C25 C 0.30559(19) 0.19919(6) 0.4695(2) 0.0431(6) Uani 1 1 d . . . . .
H25 H 0.332011 0.219679 0.498988 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3627(2) 0.18629(6) 0.3911(2) 0.0470(7) Uani 1 1 d . . . . .
H26 H 0.430239 0.197553 0.366764 0.056 Uiso 1 1 calc R U . . .
C27 C 0.32151(19) 0.15672(6) 0.34717(19) 0.0395(6) Uani 1 1 d . . . . .
H27 H 0.358756 0.147813 0.291824 0.047 Uiso 1 1 calc R U . . .
C28 C 0.22446(18) 0.14060(6) 0.38659(16) 0.0313(5) Uani 1 1 d . . . . .
C29 C 0.16647(19) 0.11110(6) 0.33753(15) 0.0323(5) Uani 1 1 d . . . . .
H29A H 0.125667 0.119146 0.279317 0.039 Uiso 1 1 calc R U . . .
H29B H 0.226153 0.094021 0.318399 0.039 Uiso 1 1 calc R U . . .
P1 P -0.05429(4) 0.04099(2) 0.19445(4) 0.02574(11) Uani 1 1 d . . . . .
F1 F -0.01382(12) 0.01672(4) 0.10918(11) 0.0470(4) Uani 1 1 d . . . . .
F2 F -0.18774(10) 0.03702(3) 0.16355(10) 0.0351(3) Uani 1 1 d . . . . .
F3 F -0.06572(13) 0.00920(4) 0.26410(12) 0.0545(4) Uani 1 1 d . . . . .
F4 F -0.09283(11) 0.06644(4) 0.27918(10) 0.0450(4) Uani 1 1 d . . . . .
F5 F 0.08008(10) 0.04560(4) 0.22554(10) 0.0409(3) Uani 1 1 d . . . . .
F6 F -0.04217(11) 0.07347(4) 0.12489(11) 0.0423(3) Uani 1 1 d . . . . .
P2 P 0.08732(6) 0.250000 0.27769(6) 0.02749(15) Uani 1 2 d S T P . .
F7 F -0.04643(15) 0.250000 0.31023(14) 0.0387(4) Uani 1 2 d S T P . .
F8 F 0.0486(2) 0.250000 0.16790(14) 0.0493(5) Uani 1 2 d S T P . .
F9 F 0.22088(17) 0.250000 0.24637(17) 0.0533(6) Uani 1 2 d S T P . .
F10 F 0.12577(15) 0.250000 0.38787(13) 0.0327(4) Uani 1 2 d S T P . .
F11 F 0.08661(12) 0.20878(3) 0.27786(10) 0.0404(3) Uani 1 1 d . . . . .
P3 P 0.1558(3) 0.250000 0.8459(3) 0.0378(7) Uani 0.5 2 d S TU P A 1
F12 F 0.1545(5) 0.20936(11) 0.8488(4) 0.0679(18) Uani 0.5 1 d . U P A 1
F13 F 0.0526(6) 0.250000 0.9237(5) 0.0812(17) Uani 0.5 2 d S TU P A 1
F14 F 0.242(2) 0.250000 0.932(2) 0.071(6) Uani 0.5 2 d S TU P A 1
F15 F 0.2527(4) 0.250000 0.7665(4) 0.0675(14) Uani 0.5 2 d S TU P A 1
F16 F 0.0580(4) 0.250000 0.7627(3) 0.0462(10) Uani 0.5 2 d S TU P A 1
P4 P 0.1224(3) 0.250000 0.8759(3) 0.0369(8) Uani 0.5 2 d S TU P B 2
F17 F 0.260(2) 0.250000 0.918(2) 0.054(3) Uani 0.5 2 d S TU P B 2
F18 F 0.1621(5) 0.21957(14) 0.8064(4) 0.0757(16) Uani 0.5 1 d . U P B 2
F19 F -0.0041(4) 0.250000 0.8274(4) 0.0603(13) Uani 0.5 2 d S TU P B 2
F20 F 0.0793(3) 0.22149(10) 0.9494(3) 0.0664(10) Uani 0.5 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.2928(15) . ?
Co1 N1 2.3080(17) . ?
Co1 N2 2.1191(18) . ?
Co1 N3 2.2337(17) . ?
Co1 N4 2.1133(16) . ?
Co1 N5 2.2631(16) . ?
Co1 N6 2.1219(17) . ?
O1 H1 0.79(3) . ?
O1 C29 1.425(3) . ?
N1 C1 1.462(3) . ?
N1 C12 1.476(3) . ?
N1 C23 1.473(3) . ?
N2 C2 1.333(3) . ?
N2 C6 1.349(3) . ?
N3 C7 1.349(3) . ?
N3 C11 1.336(3) . ?
N4 C13 1.342(3) . ?
N4 C17 1.345(3) . ?
N5 C18 1.351(2) . ?
N5 C22 1.345(2) . ?
N6 C24 1.347(3) . ?
N6 C28 1.341(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(3) . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.485(3) . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.502(3) . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 C18 1.479(3) . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.502(3) . ?
C24 C25 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 C29 1.497(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
P1 F1 1.5937(14) . ?
P1 F2 1.5890(12) . ?
P1 F3 1.5854(15) . ?
P1 F4 1.6099(14) . ?
P1 F5 1.6023(13) . ?
P1 F6 1.6065(14) . ?
P2 F7 1.5910(19) . ?
P2 F8 1.600(2) . ?
P2 F9 1.584(2) . ?
P2 F10 1.6043(19) . ?
P2 F11 1.6117(13) . ?
P2 F11 1.6117(13) 7_565 ?
P3 F12 1.589(4) 7_565 ?
P3 F12 1.589(4) . ?
P3 F13 1.604(6) . ?
P3 F14 1.56(2) . ?
P3 F15 1.567(6) . ?
P3 F16 1.612(6) . ?
P4 F17 1.68(2) . ?
P4 F18 1.602(5) . ?
P4 F18 1.602(5) 7_565 ?
P4 F19 1.594(6) . ?
P4 F20 1.595(4) 7_565 ?
P4 F20 1.595(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 131.73(6) . . ?
N2 Co1 O1 155.57(6) . . ?
N2 Co1 N1 71.25(7) . . ?
N2 Co1 N3 72.76(6) . . ?
N2 Co1 N5 92.66(6) . . ?
N2 Co1 N6 116.83(7) . . ?
N3 Co1 O1 84.97(6) . . ?
N3 Co1 N1 124.58(6) . . ?
N3 Co1 N5 87.64(6) . . ?
N4 Co1 O1 88.41(6) . . ?
N4 Co1 N1 72.02(6) . . ?
N4 Co1 N2 109.63(6) . . ?
N4 Co1 N3 161.56(6) . . ?
N4 Co1 N5 74.05(6) . . ?
N4 Co1 N6 105.47(6) . . ?
N5 Co1 O1 76.17(6) . . ?
N5 Co1 N1 134.20(6) . . ?
N6 Co1 O1 71.45(6) . . ?
N6 Co1 N1 72.16(7) . . ?
N6 Co1 N3 88.71(6) . . ?
N6 Co1 N5 147.62(7) . . ?
Co1 O1 H1 124(2) . . ?
C29 O1 Co1 118.14(13) . . ?
C29 O1 H1 107(2) . . ?
C1 N1 Co1 108.25(13) . . ?
C1 N1 C12 111.34(16) . . ?
C1 N1 C23 114.02(18) . . ?
C12 N1 Co1 106.74(13) . . ?
C23 N1 Co1 103.68(12) . . ?
C23 N1 C12 112.18(18) . . ?
C2 N2 Co1 120.56(15) . . ?
C2 N2 C6 120.13(19) . . ?
C6 N2 Co1 119.15(14) . . ?
C7 N3 Co1 114.61(13) . . ?
C11 N3 Co1 126.68(14) . . ?
C11 N3 C7 117.56(18) . . ?
C13 N4 Co1 120.25(14) . . ?
C13 N4 C17 120.01(17) . . ?
C17 N4 Co1 119.68(13) . . ?
C18 N5 Co1 113.77(13) . . ?
C22 N5 Co1 127.90(13) . . ?
C22 N5 C18 117.45(17) . . ?
C24 N6 Co1 117.19(15) . . ?
C28 N6 Co1 123.00(14) . . ?
C28 N6 C24 119.52(19) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.29(17) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C2 C1 114.6(2) . . ?
N2 C2 C3 121.7(2) . . ?
C3 C2 C1 123.6(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 120.8(2) . . ?
N2 C6 C7 113.51(18) . . ?
C5 C6 C7 125.4(2) . . ?
N3 C7 C6 114.55(18) . . ?
N3 C7 C8 122.4(2) . . ?
C8 C7 C6 123.0(2) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(2) . . ?
C11 C10 H10 120.8 . . ?
N3 C11 C10 123.5(2) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N1 C12 H12A 110.1 . . ?
N1 C12 H12B 110.1 . . ?
N1 C12 C13 108.16(17) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
N4 C13 C12 114.84(18) . . ?
N4 C13 C14 122.2(2) . . ?
C14 C13 C12 123.00(19) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
N4 C17 C16 120.80(19) . . ?
N4 C17 C18 115.10(17) . . ?
C16 C17 C18 124.04(18) . . ?
N5 C18 C17 115.79(17) . . ?
N5 C18 C19 122.03(19) . . ?
C19 C18 C17 122.17(18) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.11(19) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.38(19) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.3(2) . . ?
C22 C21 H21 120.8 . . ?
N5 C22 C21 123.65(19) . . ?
N5 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N1 C23 H23A 109.9 . . ?
N1 C23 H23B 109.9 . . ?
N1 C23 C24 108.85(18) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N6 C24 C23 114.85(19) . . ?
N6 C24 C25 121.1(2) . . ?
C25 C24 C23 124.0(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 H27 121.0 . . ?
N6 C28 C27 122.1(2) . . ?
N6 C28 C29 116.34(18) . . ?
C27 C28 C29 121.3(2) . . ?
O1 C29 C28 108.88(18) . . ?
O1 C29 H29A 109.9 . . ?
O1 C29 H29B 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
F1 P1 F4 178.24(9) . . ?
F1 P1 F5 89.66(7) . . ?
F1 P1 F6 89.49(9) . . ?
F2 P1 F1 90.84(7) . . ?
F2 P1 F4 90.01(7) . . ?
F2 P1 F5 179.16(8) . . ?
F2 P1 F6 89.68(7) . . ?
F3 P1 F1 91.04(10) . . ?
F3 P1 F2 90.71(8) . . ?
F3 P1 F4 90.49(9) . . ?
F3 P1 F5 89.96(8) . . ?
F3 P1 F6 179.33(9) . . ?
F5 P1 F4 89.48(7) . . ?
F5 P1 F6 89.65(7) . . ?
F6 P1 F4 88.97(9) . . ?
F7 P2 F8 90.65(12) . . ?
F7 P2 F10 89.21(10) . . ?
F7 P2 F11 89.70(6) . . ?
F7 P2 F11 89.70(6) . 7_565 ?
F8 P2 F10 179.85(12) . . ?
F8 P2 F11 90.00(6) . 7_565 ?
F8 P2 F11 90.00(6) . . ?
F9 P2 F7 179.44(13) . . ?
F9 P2 F8 89.92(13) . . ?
F9 P2 F10 90.23(12) . . ?
F9 P2 F11 90.30(6) . 7_565 ?
F9 P2 F11 90.30(6) . . ?
F10 P2 F11 90.00(6) . 7_565 ?
F10 P2 F11 90.00(6) . . ?
F11 P2 F11 179.40(12) . 7_565 ?
F12 P3 F12 176.8(5) . 7_565 ?
F12 P3 F13 88.6(3) 7_565 . ?
F12 P3 F13 88.6(3) . . ?
F12 P3 F16 90.7(2) . . ?
F12 P3 F16 90.7(2) 7_565 . ?
F13 P3 F16 89.1(4) . . ?
F14 P3 F12 89.2(2) . . ?
F14 P3 F12 89.2(2) . 7_565 ?
F14 P3 F13 86.4(13) . . ?
F14 P3 F15 96.0(13) . . ?
F14 P3 F16 175.4(13) . . ?
F15 P3 F12 91.4(3) . 7_565 ?
F15 P3 F12 91.4(3) . . ?
F15 P3 F13 177.6(5) . . ?
F15 P3 F16 88.5(3) . . ?
F18 P4 F17 87.2(8) . . ?
F18 P4 F17 87.2(8) 7_565 . ?
F19 P4 F17 175.5(11) . . ?
F19 P4 F18 89.8(3) . . ?
F19 P4 F20 89.8(3) . . ?
F19 P4 F20 89.8(3) . 7_565 ?
F20 P4 F17 93.4(8) . . ?
F20 P4 F17 93.4(8) 7_565 . ?
F20 P4 F18 87.7(3) . . ?
F20 P4 F18 176.3(4) 7_565 . ?
F20 P4 F20 88.6(4) . 7_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 F4 0.79(3) 2.10(3) 2.886(2) 175(3) . yes
O1 H1 F5 0.79(3) 2.63(3) 3.152(2) 126(3) . yes

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 C29 C28 10.0(2) . . . . ?
Co1 N1 C1 C2 38.41(19) . . . . ?
Co1 N1 C12 C13 43.09(19) . . . . ?
Co1 N1 C23 C24 46.5(2) . . . . ?
Co1 N2 C2 C1 -14.0(2) . . . . ?
Co1 N2 C2 C3 169.12(16) . . . . ?
Co1 N2 C6 C5 -167.90(16) . . . . ?
Co1 N2 C6 C7 17.6(2) . . . . ?
Co1 N3 C7 C6 -17.3(2) . . . . ?
Co1 N3 C7 C8 165.49(17) . . . . ?
Co1 N3 C11 C10 -166.78(15) . . . . ?
Co1 N4 C13 C12 -6.3(3) . . . . ?
Co1 N4 C13 C14 174.04(16) . . . . ?
Co1 N4 C17 C16 -174.74(15) . . . . ?
Co1 N4 C17 C18 8.1(2) . . . . ?
Co1 N5 C18 C17 -10.8(2) . . . . ?
Co1 N5 C18 C19 170.29(15) . . . . ?
Co1 N5 C22 C21 -170.31(15) . . . . ?
Co1 N6 C24 C23 -13.4(2) . . . . ?
Co1 N6 C24 C25 169.64(17) . . . . ?
Co1 N6 C28 C27 -169.44(15) . . . . ?
Co1 N6 C28 C29 16.2(2) . . . . ?
N1 C1 C2 N2 -18.8(3) . . . . ?
N1 C1 C2 C3 158.0(2) . . . . ?
N1 C12 C13 N4 -26.9(3) . . . . ?
N1 C12 C13 C14 152.8(2) . . . . ?
N1 C23 C24 N6 -25.3(3) . . . . ?
N1 C23 C24 C25 151.5(2) . . . . ?
N2 C2 C3 C4 0.3(3) . . . . ?
N2 C6 C7 N3 0.8(3) . . . . ?
N2 C6 C7 C8 178.1(2) . . . . ?
N3 C7 C8 C9 2.7(3) . . . . ?
N4 C13 C14 C15 1.2(3) . . . . ?
N4 C17 C18 N5 2.5(3) . . . . ?
N4 C17 C18 C19 -178.54(18) . . . . ?
N5 C18 C19 C20 1.7(3) . . . . ?
N6 C24 C25 C26 1.6(4) . . . . ?
N6 C28 C29 O1 -16.0(2) . . . . ?
C1 N1 C12 C13 -74.9(2) . . . . ?
C1 N1 C23 C24 163.94(18) . . . . ?
C1 C2 C3 C4 -176.2(2) . . . . ?
C2 N2 C6 C5 7.6(3) . . . . ?
C2 N2 C6 C7 -166.87(18) . . . . ?
C2 C3 C4 C5 4.4(4) . . . . ?
C3 C4 C5 C6 -3.1(4) . . . . ?
C4 C5 C6 N2 -2.9(3) . . . . ?
C4 C5 C6 C7 170.9(2) . . . . ?
C5 C6 C7 N3 -173.3(2) . . . . ?
C5 C6 C7 C8 3.9(3) . . . . ?
C6 N2 C2 C1 170.51(18) . . . . ?
C6 N2 C2 C3 -6.3(3) . . . . ?
C6 C7 C8 C9 -174.3(2) . . . . ?
C7 N3 C11 C10 0.3(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 -3.2(3) . . . . ?
C9 C10 C11 N3 2.9(3) . . . . ?
C11 N3 C7 C6 174.15(17) . . . . ?
C11 N3 C7 C8 -3.1(3) . . . . ?
C12 N1 C1 C2 155.45(17) . . . . ?
C12 N1 C23 C24 -68.3(2) . . . . ?
C12 C13 C14 C15 -178.4(2) . . . . ?
C13 N4 C17 C16 2.5(3) . . . . ?
C13 N4 C17 C18 -174.69(18) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C15 C16 C17 N4 0.1(3) . . . . ?
C15 C16 C17 C18 177.0(2) . . . . ?
C16 C17 C18 N5 -174.56(19) . . . . ?
C16 C17 C18 C19 4.4(3) . . . . ?
C17 N4 C13 C12 176.47(18) . . . . ?
C17 N4 C13 C14 -3.2(3) . . . . ?
C17 C18 C19 C20 -177.16(19) . . . . ?
C18 N5 C22 C21 -1.8(3) . . . . ?
C18 C19 C20 C21 -2.0(3) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 N5 1.5(3) . . . . ?
C22 N5 C18 C17 179.12(17) . . . . ?
C22 N5 C18 C19 0.2(3) . . . . ?
C23 N1 C1 C2 -76.4(2) . . . . ?
C23 N1 C12 C13 156.00(18) . . . . ?
C23 C24 C25 C26 -175.1(2) . . . . ?
C24 N6 C28 C27 4.3(3) . . . . ?
C24 N6 C28 C29 -170.06(19) . . . . ?
C24 C25 C26 C27 1.5(4) . . . . ?
C25 C26 C27 C28 -1.7(3) . . . . ?
C26 C27 C28 N6 -1.2(3) . . . . ?
C26 C27 C28 C29 172.9(2) . . . . ?
C27 C28 C29 O1 169.54(18) . . . . ?
C28 N6 C24 C23 172.45(19) . . . . ?
C28 N6 C24 C25 -4.5(3) . . . . ?

_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 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.633
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7600 42442 2918 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2400 0 2918 nmt 0.9926 -0.0214 -0.0809 -0.3431 -0.9474 -0.8479 -0.0882
0.1114 -0.9480

_twin_special_details            
;
Component 2 rotated by 162.0794° 
 around [0.99 -0.15 -0.05] (reciprocal) or [1.00 -0.01 -0.04] (direct)
;
####################################################################### 
# 
# 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_fl164_sq
_database_code_depnum_ccdc_archive 'CCDC 2245269'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Co N6 O5 S'
_chemical_formula_sum            'C28 H24 Co N6 O5 S'
_chemical_formula_weight         615.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H24 N6 O5 S1 Co1'
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'
Co Co -2.3653 3.6143 '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'
S S 0.3331 0.5567 '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                   10.3063(3)
_cell_length_b                   14.6574(5)
_cell_length_c                   23.7054(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.438(3)
_cell_angle_gamma                90
_cell_volume                     3577.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8084
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5750
_cell_measurement_theta_min      4.2460
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1268
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 -10 0.0823
6 -4 2 0.0594
-6 3 8 0.0450
-7 -2 0 0.0518
4 -7 1 0.0726
6 0 -7 0.1083
1 3 -14 0.1002
3 2 13 0.0323
-1 -7 11 0.0189
-4 7 -5 0.0888
-2 4 -13 0.0745
-1 8 -9 0.1037
-3 -4 -12 0.1147
-5 4 -7 0.0786
-1 3 -14 0.0890
2 8 -9 0.1239
-4 -4 11 0.0307
-2 -7 -10 0.1097
-6 -3 -5 0.0789
-6 2 4 0.0514

_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.114
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.5085 5.0003 -9.9474 0.8767 -0.4178 0.2384
6.0032 -3.9878 2.0134 -0.4951 0.8736 -0.0202
-6.0061 3.0013 8.0036 -0.0138 -0.9958 -0.3821
-6.9993 -2.0010 0.0081 -0.0460 -0.9981 0.3755
4.0057 -6.9854 1.0217 -0.6558 0.6202 0.3025
6.0033 -0.0048 -7.0114 0.2062 0.9596 0.1271
1.0029 2.9791 -14.0290 0.8222 0.3035 0.4184
2.7729 2.1722 13.2804 -0.4459 0.2134 -0.8693
-0.9985 -6.9764 11.0371 -1.0070 -0.2336 0.0002
-4.0043 6.9806 -5.0273 0.8280 -0.5682 -0.1139
-1.9987 3.9770 -13.0298 0.9052 -0.1516 0.4035
-1.0032 7.9761 -9.0368 1.0311 -0.0896 -0.0961
-2.9928 -4.0098 -12.0036 0.2502 -0.2477 0.9445
-5.0013 3.9824 -7.0206 0.6945 -0.6639 0.2221
-0.9974 2.9780 -14.0285 0.8539 0.0139 0.4861
1.9971 7.9778 -9.0377 0.9835 0.3448 -0.1976
-3.7060 -4.3028 11.0922 -0.7565 -0.6468 -0.0969
-1.8165 -6.8945 -9.5743 -0.0995 -0.0867 0.9913
-5.9965 -3.0048 -4.9961 0.0749 -0.7807 0.6467
-6.0038 1.9981 4.0011 0.0799 -0.9361 -0.1242

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10951
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.719
_diffrn_reflns_theta_min         3.546
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  30.00   1.00    4.00    --  -40.91  58.00 -92.00   79
  2  ω     75.00 102.00   1.00    4.00    --   40.91  38.00-120.00   27
  3  ω    117.00 173.00   1.00   16.00    --  107.03  30.00 -60.00   56
  4  ω    149.00 176.00   1.00   16.00    --  107.03 125.00-180.00   27
  5  ω     46.00 118.00   1.00   16.00    --  107.03 -45.00 -30.00   72
  6  ω     73.00 117.00   1.00   16.00    --  107.03-125.00 -60.00   44
  7  ω     76.00 107.00   1.00   16.00    --  107.03 -94.00-150.00   31
  8  ω     51.00  94.00   1.00    4.00    --   40.91-125.00 -60.00   43
  9  ω     35.00  65.00   1.00   16.00    --  107.03 -61.00 -30.00   30
 10  ω     46.00 108.00   1.00   16.00    --  107.03 -94.00 -30.00   62
 11  ω     57.00  86.00   1.00    4.00    --   40.91-125.00 120.00   29
 12  ω     34.00 117.00   1.00   16.00    --  107.03 -77.00 120.00   83
 13  ω     35.00 118.00   1.00   16.00    --  107.03-125.00 150.00   83
 14  ω     34.00 118.00   1.00   16.00    --  107.03 -45.00 120.00   84
 15  ω     37.00 176.00   1.00   16.00    --  107.03   0.00 -90.00  139
 16  ω     35.00 133.00   1.00   16.00    --  107.03 -45.00-150.00   98
 17  ω     17.00  56.00   1.00    4.00    --   40.91  38.00-120.00   39
 18  ω    -65.00  33.00   1.00    4.00    --  -40.91  38.00 150.00   98
 19  ω   -105.00 -16.00   1.00    4.00    --  -40.91 -38.00 -30.00   89
;
_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      -0.0159123000
_diffrn_orient_matrix_UB_12      0.0784572000
_diffrn_orient_matrix_UB_13      -0.0430830000
_diffrn_orient_matrix_UB_21      0.1447727000
_diffrn_orient_matrix_UB_22      -0.0076479000
_diffrn_orient_matrix_UB_23      -0.0129057000
_diffrn_orient_matrix_UB_31      -0.0338057000
_diffrn_orient_matrix_UB_32      -0.0695744000
_diffrn_orient_matrix_UB_33      -0.0470178000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                8017
_reflns_number_total             10951
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         10951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      0.903
_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)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5370(16)
 0.4630(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.65473(3) 0.49286(2) 0.35867(2) 0.02186(10) Uani 1 1 d . . . . .
S1 S 0.40689(5) 0.36553(4) 0.32155(2) 0.03021(14) Uani 1 1 d . . . . .
O1 O 0.77226(17) 0.29488(11) 0.20756(8) 0.0400(4) Uani 1 1 d . . . . .
O2 O 0.50752(14) 0.40344(10) 0.36264(7) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.4687(2) 0.34564(16) 0.26857(9) 0.0576(6) Uani 1 1 d . . . . .
O4 O 0.35468(17) 0.28242(11) 0.34626(9) 0.0427(4) Uani 1 1 d . . . . .
O5 O 0.30428(17) 0.43306(14) 0.31291(10) 0.0549(5) Uani 1 1 d . . . . .
N1 N 0.73836(18) 0.48742(13) 0.44728(8) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.55026(18) 0.59189(12) 0.40326(8) 0.0288(4) Uani 1 1 d . . . . .
N3 N 0.56946(17) 0.59711(12) 0.29220(8) 0.0287(4) Uani 1 1 d . . . . .
N4 N 0.81123(17) 0.55161(11) 0.32082(8) 0.0253(4) Uani 1 1 d . . . . .
N5 N 0.78661(16) 0.38109(12) 0.34190(8) 0.0249(4) Uani 1 1 d . . . . .
N6 N 0.67166(18) 0.43148(12) 0.21689(8) 0.0269(4) Uani 1 1 d . . . . .
H6 H 0.618(3) 0.4072(19) 0.2351(12) 0.034(7) Uiso 1 1 d . . . . .
C1 C 0.8357(2) 0.43485(19) 0.46783(11) 0.0389(6) Uani 1 1 d . . . . .
H1 H 0.879629 0.396907 0.442353 0.047 Uiso 1 1 calc R U . . .
C2 C 0.8755(3) 0.4331(2) 0.52462(12) 0.0485(7) Uani 1 1 d . . . . .
H2 H 0.945775 0.395489 0.537435 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8111(3) 0.4868(2) 0.56183(12) 0.0497(7) Uani 1 1 d . . . . .
H3 H 0.835381 0.486369 0.600939 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7110(3) 0.54121(19) 0.54157(11) 0.0424(6) Uani 1 1 d . . . . .
H4 H 0.665886 0.579222 0.566604 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6761(2) 0.54038(16) 0.48428(10) 0.0318(5) Uani 1 1 d . . . . .
C6 C 0.5686(2) 0.59716(15) 0.45980(10) 0.0320(5) Uani 1 1 d . . . . .
C7 C 0.4909(3) 0.65240(17) 0.49200(11) 0.0414(6) Uani 1 1 d . . . . .
H7 H 0.503367 0.654774 0.531913 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3955(3) 0.70353(17) 0.46474(13) 0.0493(7) Uani 1 1 d . . . . .
H8 H 0.341200 0.741752 0.485906 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3783(3) 0.69949(17) 0.40642(12) 0.0444(6) Uani 1 1 d . . . . .
H9 H 0.313546 0.735349 0.387224 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4580(2) 0.64164(14) 0.37664(11) 0.0330(5) Uani 1 1 d . . . . .
C11 C 0.4445(2) 0.62971(16) 0.31403(10) 0.0333(5) Uani 1 1 d . . . . .
H11A H 0.375013 0.584931 0.304610 0.040 Uiso 1 1 calc R U . . .
H11B H 0.420142 0.688548 0.296022 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6658(2) 0.67314(14) 0.29621(11) 0.0327(5) Uani 1 1 d . . . . .
H12A H 0.650490 0.710436 0.330103 0.039 Uiso 1 1 calc R U . . .
H12B H 0.654794 0.712923 0.262598 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8015(2) 0.63579(14) 0.29983(10) 0.0301(5) Uani 1 1 d . . . . .
C14 C 0.9110(3) 0.68188(16) 0.28197(11) 0.0382(6) Uani 1 1 d . . . . .
H14 H 0.904925 0.743345 0.269415 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0289(2) 0.63590(18) 0.28295(11) 0.0389(6) Uani 1 1 d . . . . .
H15 H 1.105376 0.666811 0.272686 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0350(2) 0.54510(17) 0.29888(10) 0.0337(5) Uani 1 1 d . . . . .
H16 H 1.113579 0.511549 0.296886 0.040 Uiso 1 1 calc R U . . .
C17 C 0.92327(19) 0.50437(15) 0.31787(9) 0.0261(4) Uani 1 1 d . . . . .
C18 C 0.91011(19) 0.40707(15) 0.33287(9) 0.0258(4) Uani 1 1 d . . . . .
C19 C 1.0146(2) 0.34707(16) 0.33742(10) 0.0330(5) Uani 1 1 d . . . . .
H19 H 1.100272 0.367325 0.331071 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9907(2) 0.25740(17) 0.35139(11) 0.0394(6) Uani 1 1 d . . . . .
H20 H 1.060431 0.215226 0.355678 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8648(3) 0.22943(16) 0.35909(12) 0.0399(6) Uani 1 1 d . . . . .
H21 H 0.846574 0.167605 0.367833 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7651(2) 0.29299(14) 0.35387(10) 0.0309(5) Uani 1 1 d . . . . .
H22 H 0.678545 0.273426 0.358955 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5442(2) 0.56929(16) 0.23242(10) 0.0328(5) Uani 1 1 d . . . . .
H23A H 0.520933 0.624148 0.209818 0.039 Uiso 1 1 calc R U . . .
H23B H 0.468677 0.527541 0.230362 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6576(2) 0.52270(14) 0.20647(9) 0.0287(4) Uani 1 1 d . . . . .
C25 C 0.7439(2) 0.56648(15) 0.17401(11) 0.0348(5) Uani 1 1 d . . . . .
H25 H 0.734760 0.629701 0.165946 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8475(3) 0.51557(17) 0.15256(12) 0.0411(6) Uani 1 1 d . . . . .
H26 H 0.908860 0.545235 0.130040 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8609(2) 0.42520(17) 0.16358(12) 0.0392(6) Uani 1 1 d . . . . .
H27 H 0.931989 0.392913 0.148984 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7697(2) 0.37734(15) 0.19685(10) 0.0315(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0102(14) . ?
Co1 N1 2.2378(19) . ?
Co1 N2 2.1167(18) . ?
Co1 N3 2.3393(18) . ?
Co1 N4 2.0667(17) . ?
Co1 N5 2.1761(17) . ?
S1 O2 1.4991(16) . ?
S1 O3 1.462(2) . ?
S1 O4 1.4640(17) . ?
S1 O5 1.4565(19) . ?
O1 C28 1.235(3) . ?
N1 C1 1.340(3) . ?
N1 C5 1.353(3) . ?
N2 C6 1.348(3) . ?
N2 C10 1.335(3) . ?
N3 C11 1.487(3) . ?
N3 C12 1.493(3) . ?
N3 C23 1.487(3) . ?
N4 C13 1.333(3) . ?
N4 C17 1.351(3) . ?
N5 C18 1.354(3) . ?
N5 C22 1.342(3) . ?
N6 H6 0.80(3) . ?
N6 C24 1.366(3) . ?
N6 C28 1.385(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.484(3) . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 C11 1.495(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.501(3) . ?
C13 C14 1.396(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 C18 1.478(3) . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.507(3) . ?
C24 C25 1.361(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.415(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.356(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.435(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 N1 101.20(7) . . ?
O2 Co1 N2 91.30(7) . . ?
O2 Co1 N3 101.23(7) . . ?
O2 Co1 N4 153.71(7) . . ?
O2 Co1 N5 89.78(6) . . ?
N1 Co1 N3 140.74(7) . . ?
N2 Co1 N1 74.90(7) . . ?
N2 Co1 N3 72.78(7) . . ?
N2 Co1 N5 160.47(7) . . ?
N4 Co1 N1 98.38(7) . . ?
N4 Co1 N2 110.74(7) . . ?
N4 Co1 N3 73.33(7) . . ?
N4 Co1 N5 74.29(7) . . ?
N5 Co1 N1 85.76(7) . . ?
N5 Co1 N3 126.04(7) . . ?
O3 S1 O2 108.51(10) . . ?
O3 S1 O4 111.03(12) . . ?
O4 S1 O2 107.72(10) . . ?
O5 S1 O2 108.52(11) . . ?
O5 S1 O3 110.80(15) . . ?
O5 S1 O4 110.16(11) . . ?
S1 O2 Co1 135.56(10) . . ?
C1 N1 Co1 127.89(17) . . ?
C1 N1 C5 117.6(2) . . ?
C5 N1 Co1 114.41(15) . . ?
C6 N2 Co1 118.88(15) . . ?
C10 N2 Co1 120.37(16) . . ?
C10 N2 C6 120.4(2) . . ?
C11 N3 Co1 106.35(14) . . ?
C11 N3 C12 108.75(17) . . ?
C12 N3 Co1 102.41(13) . . ?
C23 N3 Co1 120.56(13) . . ?
C23 N3 C11 107.51(17) . . ?
C23 N3 C12 110.74(18) . . ?
C13 N4 Co1 120.02(15) . . ?
C13 N4 C17 120.40(18) . . ?
C17 N4 Co1 119.58(14) . . ?
C18 N5 Co1 114.57(14) . . ?
C22 N5 Co1 125.15(14) . . ?
C22 N5 C18 117.92(18) . . ?
C24 N6 H6 117(2) . . ?
C24 N6 C28 124.9(2) . . ?
C28 N6 H6 118(2) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 115.8(2) . . ?
C4 C5 C6 122.4(2) . . ?
N2 C6 C5 115.3(2) . . ?
N2 C6 C7 121.3(2) . . ?
C7 C6 C5 123.4(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 121.1(2) . . ?
N2 C10 C11 116.08(19) . . ?
C9 C10 C11 122.8(2) . . ?
N3 C11 C10 109.74(18) . . ?
N3 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
N3 C12 C13 110.30(17) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N4 C13 C12 114.46(19) . . ?
N4 C13 C14 120.8(2) . . ?
C14 C13 C12 124.7(2) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.2(2) . . ?
C17 C16 H16 120.9 . . ?
N4 C17 C16 121.3(2) . . ?
N4 C17 C18 113.25(17) . . ?
C16 C17 C18 125.4(2) . . ?
N5 C18 C17 113.95(18) . . ?
N5 C18 C19 122.7(2) . . ?
C19 C18 C17 123.39(19) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
N5 C22 C21 122.4(2) . . ?
N5 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N3 C23 H23A 108.8 . . ?
N3 C23 H23B 108.8 . . ?
N3 C23 C24 113.96(18) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
N6 C24 C23 116.6(2) . . ?
C25 C24 N6 119.8(2) . . ?
C25 C24 C23 123.6(2) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(2) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(2) . . ?
C28 C27 H27 119.3 . . ?
O1 C28 N6 120.0(2) . . ?
O1 C28 C27 125.6(2) . . ?
N6 C28 C27 114.4(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6 O3 0.80(3) 1.98(3) 2.771(3) 171(3) . yes

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 N1 C1 C2 -176.2(2) . . . . ?
Co1 N1 C5 C4 176.46(18) . . . . ?
Co1 N1 C5 C6 -3.5(2) . . . . ?
Co1 N2 C6 C5 8.4(2) . . . . ?
Co1 N2 C6 C7 -171.56(17) . . . . ?
Co1 N2 C10 C9 172.54(18) . . . . ?
Co1 N2 C10 C11 -6.2(3) . . . . ?
Co1 N3 C11 C10 38.8(2) . . . . ?
Co1 N3 C12 C13 42.6(2) . . . . ?
Co1 N3 C23 C24 -50.3(2) . . . . ?
Co1 N4 C13 C12 -11.3(3) . . . . ?
Co1 N4 C13 C14 170.15(17) . . . . ?
Co1 N4 C17 C16 -172.31(16) . . . . ?
Co1 N4 C17 C18 11.5(2) . . . . ?
Co1 N5 C18 C17 -18.8(2) . . . . ?
Co1 N5 C18 C19 161.23(18) . . . . ?
Co1 N5 C22 C21 -159.3(2) . . . . ?
O3 S1 O2 Co1 41.89(18) . . . . ?
O4 S1 O2 Co1 162.17(13) . . . . ?
O5 S1 O2 Co1 -78.58(16) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N1 C5 C6 N2 -2.8(3) . . . . ?
N1 C5 C6 C7 177.1(2) . . . . ?
N2 C6 C7 C8 -1.3(4) . . . . ?
N2 C10 C11 N3 -24.5(3) . . . . ?
N3 C12 C13 N4 -25.3(3) . . . . ?
N3 C12 C13 C14 153.2(2) . . . . ?
N3 C23 C24 N6 83.0(2) . . . . ?
N3 C23 C24 C25 -97.0(3) . . . . ?
N4 C13 C14 C15 4.3(4) . . . . ?
N4 C17 C18 N5 5.6(3) . . . . ?
N4 C17 C18 C19 -174.4(2) . . . . ?
N5 C18 C19 C20 0.4(3) . . . . ?
N6 C24 C25 C26 -0.9(3) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C1 N1 C5 C6 -179.7(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C5 C6 179.7(2) . . . . ?
C4 C5 C6 N2 177.2(2) . . . . ?
C4 C5 C6 C7 -2.9(3) . . . . ?
C5 N1 C1 C2 -0.6(4) . . . . ?
C5 C6 C7 C8 178.8(2) . . . . ?
C6 N2 C10 C9 -0.4(3) . . . . ?
C6 N2 C10 C11 -179.1(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 N2 -0.9(4) . . . . ?
C8 C9 C10 C11 177.8(2) . . . . ?
C9 C10 C11 N3 156.8(2) . . . . ?
C10 N2 C6 C5 -178.56(19) . . . . ?
C10 N2 C6 C7 1.5(3) . . . . ?
C11 N3 C12 C13 154.93(19) . . . . ?
C11 N3 C23 C24 -172.20(19) . . . . ?
C12 N3 C11 C10 -70.8(2) . . . . ?
C12 N3 C23 C24 69.1(2) . . . . ?
C12 C13 C14 C15 -174.1(2) . . . . ?
C13 N4 C17 C16 7.3(3) . . . . ?
C13 N4 C17 C18 -168.90(19) . . . . ?
C13 C14 C15 C16 3.0(4) . . . . ?
C14 C15 C16 C17 -5.0(4) . . . . ?
C15 C16 C17 N4 0.0(3) . . . . ?
C15 C16 C17 C18 175.7(2) . . . . ?
C16 C17 C18 N5 -170.4(2) . . . . ?
C16 C17 C18 C19 9.6(3) . . . . ?
C17 N4 C13 C12 169.12(19) . . . . ?
C17 N4 C13 C14 -9.4(3) . . . . ?
C17 C18 C19 C20 -179.6(2) . . . . ?
C18 N5 C22 C21 2.2(3) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C20 C21 C22 N5 -0.4(4) . . . . ?
C22 N5 C18 C17 177.78(19) . . . . ?
C22 N5 C18 C19 -2.2(3) . . . . ?
C23 N3 C11 C10 169.21(18) . . . . ?
C23 N3 C12 C13 -87.1(2) . . . . ?
C23 C24 C25 C26 179.2(2) . . . . ?
C24 N6 C28 O1 -178.3(2) . . . . ?
C24 N6 C28 C27 0.8(3) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
C26 C27 C28 O1 177.8(3) . . . . ?
C26 C27 C28 N6 -1.3(4) . . . . ?
C28 N6 C24 C23 -179.8(2) . . . . ?
C28 N6 C24 C25 0.2(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.500 609 158 ' '
2 -0.015 0.500 0.000 608 158 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.636
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5370(16) 8518 14691 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4630(16) 0 14691 nmt -0.9993 0.0004 0.0050 -0.0004 1.0018 0.0052 -0.0338
0.0150 -1.0007

_twin_special_details            
;
Component 2 rotated by 179.1580° 
 around [-0.00 1.00 0.01] (reciprocal) or [-0.00 1.00 0.00] (direct)
;
