# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Cu-MOF
_database_code_depnum_ccdc_archive 'CCDC 2387556'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 Cu N4, Cl O4'
_chemical_formula_sum            'C19 H14 Cl Cu N4 O4'
_chemical_formula_weight         461.33
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   12.5135(5)
_cell_length_b                   15.5149(5)
_cell_length_c                   11.9063(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.940(2)
_cell_angle_gamma                90
_cell_volume                     2112.69(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5737
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.76
_cell_measurement_theta_min      4.18
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    6.537
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.9075.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12530
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.979
_diffrn_reflns_theta_min         4.178
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                3241
_reflns_number_total             3765
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.482(9)
_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     310
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²+2.7305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.518(9)
 0.482(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 Cl1A-O1A \\sim Cl1A-O2A \\sim Cl1A-O3A \\sim Cl1A-O4A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl1B \\sim O1B \\sim O2B \\sim O3B \\sim O4B \\sim Cl1A \\sim O1A \\sim O2A
\\sim O3A \\sim O4A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
5. Same fragment restrains
{Cl1B, O1B, O2B, O3B, O4B} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Cl1A, O1A, O2A, O3A, O4A}
6. Others
 Sof(Cl1B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=1-FVAR(1)
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.23716(7) 0.24789(9) -0.00882(9) 0.0473(3) Uani 1 1 d . . . . .
N1 N -0.0775(4) 0.2352(4) 0.0897(5) 0.0381(13) Uani 1 1 d . . . . .
N2 N 0.1025(4) 0.2707(4) 0.2110(5) 0.0328(13) Uani 1 1 d . . . . .
N3 N 1.1029(5) 0.7657(4) 0.8961(5) 0.0460(16) Uani 1 1 d . . . . .
N4 N 0.9195(4) 0.7450(4) 0.7745(4) 0.0356(11) Uani 1 1 d . . . . .
C1 C -0.0135(6) 0.1604(5) 0.1283(7) 0.0414(17) Uani 1 1 d . . . . .
H1 H -0.042550 0.103736 0.104382 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0990(6) 0.1809(5) 0.2070(6) 0.0369(15) Uani 1 1 d . . . . .
H2 H 0.161134 0.142163 0.249483 0.044 Uiso 1 1 calc R U . . .
C3 C -0.0049(5) 0.2993(5) 0.1424(6) 0.0331(14) Uani 1 1 d . . . . .
H3 H -0.026485 0.358475 0.132691 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2021(5) 0.3216(4) 0.2822(6) 0.0324(14) Uani 1 1 d . . . . .
C5 C 0.2327(5) 0.3919(4) 0.2291(6) 0.0347(14) Uani 1 1 d . . . . .
H5 H 0.187616 0.406053 0.145451 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3291(5) 0.4409(4) 0.2986(6) 0.0349(14) Uani 1 1 d . . . . .
H6 H 0.350349 0.488886 0.262465 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3956(5) 0.4205(4) 0.4222(5) 0.0304(14) Uani 1 1 d . . . . .
C8 C 0.3645(6) 0.3491(4) 0.4706(7) 0.0406(17) Uani 1 1 d . . . . .
H8 H 0.411335 0.332793 0.552963 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2670(6) 0.3006(4) 0.4030(6) 0.0366(15) Uani 1 1 d . . . . .
H9 H 0.245120 0.253226 0.439630 0.044 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.4732(6) 0.500000 0.032(2) Uani 1 2 d S T P . .
C11 C 0.500000 0.5606(6) 0.500000 0.032(2) Uani 1 2 d S T P . .
C12 C 0.6085(5) 0.6116(4) 0.5640(5) 0.0265(13) Uani 1 1 d . . . . .
C13 C 0.6077(5) 0.6837(4) 0.6342(6) 0.0315(14) Uani 1 1 d . . . . .
H13 H 0.535547 0.702749 0.634132 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7088(5) 0.7279(4) 0.7037(6) 0.0341(14) Uani 1 1 d . . . . .
H14 H 0.706964 0.775255 0.753453 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8133(5) 0.7018(4) 0.6994(6) 0.0317(15) Uani 1 1 d . . . . .
C16 C 0.8160(5) 0.6353(4) 0.6242(6) 0.0333(14) Uani 1 1 d . . . . .
H16 H 0.887376 0.620188 0.619017 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7135(5) 0.5900(4) 0.5555(6) 0.0330(14) Uani 1 1 d . . . . .
H17 H 0.715272 0.544423 0.502886 0.040 Uiso 1 1 calc R U . . .
C18 C 0.9312(6) 0.8315(5) 0.8060(7) 0.0420(17) Uani 1 1 d . . . . .
H18 H 0.871482 0.874039 0.780837 0.050 Uiso 1 1 calc R U . . .
C19 C 1.0438(7) 0.8426(6) 0.8791(8) 0.051(2) Uani 1 1 d . . . . .
H19 H 1.078344 0.896007 0.914450 0.062 Uiso 1 1 calc R U . . .
C20 C 1.0247(6) 0.7084(5) 0.8305(7) 0.0435(18) Uani 1 1 d . . . . .
H20 H 1.040815 0.649245 0.823843 0.052 Uiso 1 1 calc R U . . .
Cl1A Cl -0.1971(4) 0.4993(3) 0.1219(6) 0.0680(13) Uani 0.712(10) 1 d D U P A 1
O1A O -0.0761(8) 0.5036(8) 0.1542(15) 0.136(5) Uani 0.712(10) 1 d D U P A 1
O2A O -0.2436(16) 0.5563(10) 0.0271(16) 0.130(6) Uani 0.712(10) 1 d D U P A 1
O3A O -0.2278(11) 0.4131(5) 0.0963(12) 0.077(4) Uani 0.712(10) 1 d D U P A 1
O4A O -0.2143(15) 0.5237(10) 0.2281(13) 0.147(6) Uani 0.712(10) 1 d D U P A 1
Cl1B Cl -0.2384(13) 0.5050(10) 0.1079(16) 0.093(4) Uani 0.288(10) 1 d D U P A 2
O1B O -0.3585(16) 0.5098(16) 0.094(3) 0.102(8) Uani 0.288(10) 1 d D U P A 2
O2B O -0.265(3) 0.5221(16) -0.013(2) 0.088(8) Uani 0.288(10) 1 d D U P A 2
O3B O -0.209(3) 0.4216(13) 0.150(3) 0.094(8) Uani 0.288(10) 1 d D U P A 2
O4B O -0.185(2) 0.5685(15) 0.197(3) 0.092(6) Uani 0.288(10) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.872(5) . ?
Cu1 N3 1.877(6) 3_344 ?
N1 C1 1.379(10) . ?
N1 C3 1.322(9) . ?
N2 C2 1.393(9) . ?
N2 C3 1.335(8) . ?
N2 C4 1.428(8) . ?
N3 C19 1.375(11) . ?
N3 C20 1.318(9) . ?
N4 C15 1.433(7) . ?
N4 C18 1.385(10) . ?
N4 C20 1.337(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.389(10) . ?
C4 C9 1.374(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.402(9) . ?
C7 C8 1.376(10) . ?
C7 C10 1.500(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.356(13) . ?
C11 C12 1.487(7) . ?
C11 C12 1.487(7) 2_656 ?
C12 C13 1.398(9) . ?
C12 C17 1.400(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(9) . ?
C15 C16 1.374(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.333(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Cl1A O1A 1.404(9) . ?
Cl1A O2A 1.364(11) . ?
Cl1A O3A 1.391(9) . ?
Cl1A O4A 1.419(13) . ?
Cl1B O1B 1.448(15) . ?
Cl1B O2B 1.369(15) . ?
Cl1B O3B 1.381(14) . ?
Cl1B O4B 1.403(16) . ?

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 Cu1 N3 177.2(3) . 3_344 ?
C1 N1 Cu1 128.7(5) . . ?
C3 N1 Cu1 124.9(5) . . ?
C3 N1 C1 106.3(5) . . ?
C2 N2 C4 125.5(6) . . ?
C3 N2 C2 107.6(6) . . ?
C3 N2 C4 126.8(6) . . ?
C19 N3 Cu1 126.5(5) . 3_656 ?
C20 N3 Cu1 127.7(6) . 3_656 ?
C20 N3 C19 105.8(6) . . ?
C18 N4 C15 126.3(6) . . ?
C20 N4 C15 126.0(7) . . ?
C20 N4 C18 107.6(6) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 N1 109.2(6) . . ?
C2 C1 H1 125.4 . . ?
N2 C2 H2 127.4 . . ?
C1 C2 N2 105.3(6) . . ?
C1 C2 H2 127.4 . . ?
N1 C3 N2 111.6(6) . . ?
N1 C3 H3 124.2 . . ?
N2 C3 H3 124.2 . . ?
C5 C4 N2 120.0(6) . . ?
C9 C4 N2 119.6(6) . . ?
C9 C4 C5 120.5(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C10 121.5(6) . . ?
C8 C7 C6 118.3(6) . . ?
C8 C7 C10 120.2(5) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.9(6) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 119.3(6) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C7 C10 C7 113.9(7) . 2_656 ?
C11 C10 C7 123.0(4) . 2_656 ?
C11 C10 C7 123.0(4) . . ?
C10 C11 C12 122.2(4) . 2_656 ?
C10 C11 C12 122.2(4) . . ?
C12 C11 C12 115.6(7) 2_656 . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 C17 118.0(5) . . ?
C17 C12 C11 121.6(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(6) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 N4 119.3(6) . . ?
C16 C15 N4 119.7(6) . . ?
C16 C15 C14 121.0(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
N4 C18 H18 127.2 . . ?
C19 C18 N4 105.6(7) . . ?
C19 C18 H18 127.2 . . ?
N3 C19 H19 124.9 . . ?
C18 C19 N3 110.3(7) . . ?
C18 C19 H19 124.9 . . ?
N3 C20 N4 110.7(7) . . ?
N3 C20 H20 124.7 . . ?
N4 C20 H20 124.7 . . ?
O1A Cl1A O4A 106.3(10) . . ?
O2A Cl1A O1A 104.3(11) . . ?
O2A Cl1A O3A 117.1(10) . . ?
O2A Cl1A O4A 113.4(11) . . ?
O3A Cl1A O1A 106.1(8) . . ?
O3A Cl1A O4A 108.8(10) . . ?
O2B Cl1B O1B 94.2(17) . . ?
O2B Cl1B O3B 118.4(18) . . ?
O2B Cl1B O4B 119.9(17) . . ?
O3B Cl1B O1B 101.6(18) . . ?
O3B Cl1B O4B 114.3(18) . . ?
O4B Cl1B O1B 101.8(15) . . ?

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
Cu1 N1 C1 C2 -175.4(5) . . . . ?
Cu1 N1 C3 N2 177.5(4) . . . . ?
Cu1 N3 C19 C18 179.9(5) 3_656 . . . ?
Cu1 N3 C20 N4 -179.6(5) 3_656 . . . ?
N1 C1 C2 N2 -2.3(8) . . . . ?
N2 C4 C5 C6 179.9(6) . . . . ?
N2 C4 C9 C8 178.8(6) . . . . ?
N4 C15 C16 C17 176.8(6) . . . . ?
N4 C18 C19 N3 -1.0(9) . . . . ?
C1 N1 C3 N2 1.1(7) . . . . ?
C2 N2 C3 N1 -2.5(8) . . . . ?
C2 N2 C4 C5 133.9(7) . . . . ?
C2 N2 C4 C9 -46.1(10) . . . . ?
C3 N1 C1 C2 0.9(7) . . . . ?
C3 N2 C2 C1 2.9(9) . . . . ?
C3 N2 C4 C5 -50.3(10) . . . . ?
C3 N2 C4 C9 129.8(7) . . . . ?
C4 N2 C2 C1 179.4(6) . . . . ?
C4 N2 C3 N1 -179.0(6) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C5 C4 C9 C8 -1.2(10) . . . . ?
C5 C6 C7 C8 1.9(10) . . . . ?
C5 C6 C7 C10 -179.4(6) . . . . ?
C6 C7 C8 C9 -3.3(11) . . . . ?
C6 C7 C10 C7 -135.7(7) . . . 2_656 ?
C6 C7 C10 C11 44.3(7) . . . . ?
C7 C8 C9 C4 3.0(11) . . . . ?
C7 C10 C11 C12 8.7(4) . . . 2_656 ?
C7 C10 C11 C12 8.7(4) 2_656 . . . ?
C7 C10 C11 C12 -171.3(4) . . . . ?
C7 C10 C11 C12 -171.3(4) 2_656 . . 2_656 ?
C8 C7 C10 C7 43.0(5) . . . 2_656 ?
C8 C7 C10 C11 -137.0(5) . . . . ?
C9 C4 C5 C6 -0.1(10) . . . . ?
C10 C7 C8 C9 178.0(6) . . . . ?
C10 C11 C12 C13 -136.5(4) . . . . ?
C10 C11 C12 C17 43.9(6) . . . . ?
C11 C12 C13 C14 174.0(6) . . . . ?
C11 C12 C17 C16 -175.1(6) . . . . ?
C12 C11 C12 C13 43.5(4) 2_656 . . . ?
C12 C11 C12 C17 -136.1(6) 2_656 . . . ?
C12 C13 C14 C15 2.6(10) . . . . ?
C13 C12 C17 C16 5.3(9) . . . . ?
C13 C14 C15 N4 -177.7(6) . . . . ?
C13 C14 C15 C16 2.4(10) . . . . ?
C14 C15 C16 C17 -3.4(10) . . . . ?
C15 N4 C18 C19 178.2(6) . . . . ?
C15 N4 C20 N3 -177.6(6) . . . . ?
C15 C16 C17 C12 -0.6(10) . . . . ?
C17 C12 C13 C14 -6.4(9) . . . . ?
C18 N4 C15 C14 -33.6(10) . . . . ?
C18 N4 C15 C16 146.2(7) . . . . ?
C18 N4 C20 N3 0.2(9) . . . . ?
C19 N3 C20 N4 -0.8(9) . . . . ?
C20 N3 C19 C18 1.1(9) . . . . ?
C20 N4 C15 C14 143.7(7) . . . . ?
C20 N4 C15 C16 -36.4(10) . . . . ?
C20 N4 C18 C19 0.5(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.070 0.000 0.293 9.8 0.0 ?
2 -0.070 0.000 0.707 9.8 0.0 ?
3 0.000 0.476 0.500 123.8 23.6 ?
4 0.000 0.575 0.000 15.2 1.6 ?
5 0.500 0.976 0.500 123.8 23.6 ?
6 0.430 0.500 0.707 9.8 0.0 ?
7 0.500 0.075 0.000 15.2 1.6 ?
8 0.570 0.500 0.293 9.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.518(9)
2 0.482(9)
####################################################################### 
# 
# 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_Co-MOF
_database_code_depnum_ccdc_archive 'CCDC 2387557'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 Co F6 N8 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C48 H42 Co F6 N10 O6'
_chemical_formula_weight         1027.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   15.0501(15)
_cell_length_b                   13.4447(13)
_cell_length_c                   24.018(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.932(5)
_cell_angle_gamma                90
_cell_volume                     4848.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.844
_cell_measurement_theta_min      3.209
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.2024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1675 before and 0.0816 after correction.
The Ratio of minimum to maximum transmission is 0.6720.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.188
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7199
_reflns_number_total             8906
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.033
_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)+(0.1169P)²+5.8011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C39A
 1.38 with sigma of 0.02
 C40A-F3A
 1.35 with sigma of 0.02
 C39A-C40A
 1.53 with sigma of 0.02
 C40A-F1A
 1.36 with sigma of 0.02
 C40A-F2A
 1.37 with sigma of 0.02
 F3A-F2A = F2A-F1A
 2 with sigma of 0.02
 C39A-F1A = C39A-F3A
 2.4 with sigma of 0.04
 C39A-F2A
 2.38 with sigma of 0.04
 O2A-C40A
 2.415 with sigma of 0.04
 F1A-C40A \\sim F2A-C40A \\sim F3A-C40A
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.04
 F1A-C39A \\sim F2A-C39A \\sim F3A-C39A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1A \\sim F1A \\sim O2A \\sim F2A \\sim F3A \\sim C39A \\sim C40A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(O1A)=Sof(F1A)=Sof(O2A)=Sof(F2A)=Sof(F3A)=Sof(C39A)=Sof(C40A)=1-FVAR(1)
 Sof(O1)=Sof(F1)=Sof(F2)=Sof(O2)=Sof(F3)=Sof(C39)=Sof(C40)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C46(H46), C43(H43)
5.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13435(3) 0.69534(3) 0.36004(2) 0.03781(18) Uani 1 1 d . . . . .
C1 C 0.2843(2) 0.5402(3) 0.37588(18) 0.0456(9) Uani 1 1 d . . . . .
H1 H 0.315335 0.572390 0.347816 0.055 Uiso 1 1 calc R U . . .
N1 N 0.20807(19) 0.5713(2) 0.39322(15) 0.0455(7) Uani 1 1 d . . . . .
C2 C 0.1866(3) 0.5053(3) 0.4330(2) 0.0669(14) Uani 1 1 d . . . . .
H2 H 0.134822 0.508649 0.453431 0.080 Uiso 1 1 calc R U . . .
N2 N 0.3129(2) 0.4572(2) 0.40281(15) 0.0471(8) Uani 1 1 d . . . . .
N3 N 0.9356(2) 0.4775(2) 0.31608(15) 0.0487(8) Uani 1 1 d . . . . .
O3 O 0.20840(18) 0.70628(19) 0.28704(13) 0.0509(7) Uani 1 1 d . . . . .
C3 C 0.2501(3) 0.4338(3) 0.4392(2) 0.0687(14) Uani 1 1 d . . . . .
H3 H 0.250832 0.378528 0.463904 0.082 Uiso 1 1 calc R U . . .
O4 O 0.2618(2) 0.5795(2) 0.23908(16) 0.0771(10) Uani 1 1 d . . . . .
C4 C 0.3927(2) 0.4040(3) 0.39338(18) 0.0465(9) Uani 1 1 d . . . . .
F4 F 0.2878(3) 0.8350(2) 0.22566(16) 0.0951(11) Uani 1 1 d . . . . .
N4 N 1.0419(2) 0.5901(2) 0.32248(15) 0.0480(8) Uani 1 1 d . . . . .
C5 C 0.4269(3) 0.4083(3) 0.34203(18) 0.0496(9) Uani 1 1 d . . . . .
H5 H 0.397197 0.445459 0.312691 0.060 Uiso 1 1 calc R U . . .
F5 F 0.3750(4) 0.7211(3) 0.2061(4) 0.222(4) Uani 1 1 d . . . . .
N5 N 0.35619(19) -0.1163(2) 0.41235(13) 0.0408(7) Uani 1 1 d . . . . .
N6 N 0.23955(19) -0.2140(2) 0.39849(14) 0.0411(7) Uani 1 1 d . . . . .
C6 C 0.5052(2) 0.3581(3) 0.33316(18) 0.0482(9) Uani 1 1 d . . . . .
H6 H 0.530068 0.363220 0.297959 0.058 Uiso 1 1 calc R U . . .
F6 F 0.2606(7) 0.7352(5) 0.1625(2) 0.223(4) Uani 1 1 d . . . . .
N7 N 0.96549(18) -0.0547(2) 0.33247(13) 0.0388(7) Uani 1 1 d . . . . .
C7 C 0.5478(2) 0.3008(2) 0.37479(17) 0.0414(8) Uani 1 1 d . . . . .
N8 N 1.06362(19) -0.1756(2) 0.33150(14) 0.0406(7) Uani 1 1 d . . . . .
C8 C 0.5113(3) 0.2978(3) 0.4260(2) 0.0630(12) Uani 1 1 d . . . . .
H8 H 0.539608 0.258795 0.455063 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4349(3) 0.3498(4) 0.4362(2) 0.0648(13) Uani 1 1 d . . . . .
H9 H 0.411871 0.348266 0.472088 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6319(2) 0.2470(3) 0.36393(16) 0.0408(8) Uani 1 1 d . . . . .
C11 C 0.7065(2) 0.3136(2) 0.34864(18) 0.0427(9) Uani 1 1 d . . . . .
C12 C 0.7352(3) 0.3902(3) 0.3840(2) 0.0536(10) Uani 1 1 d . . . . .
H12 H 0.703642 0.404933 0.415880 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8099(3) 0.4455(3) 0.3730(2) 0.0536(10) Uani 1 1 d . . . . .
H13 H 0.829857 0.497300 0.397692 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8552(2) 0.4251(3) 0.32627(18) 0.0470(9) Uani 1 1 d . . . . .
C15 C 0.8245(2) 0.3521(3) 0.28924(18) 0.0483(9) Uani 1 1 d . . . . .
H15 H 0.854365 0.339732 0.256352 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7494(3) 0.2966(3) 0.30036(18) 0.0462(9) Uani 1 1 d . . . . .
H16 H 0.727741 0.246988 0.274739 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9627(2) 0.5654(3) 0.3375(2) 0.0529(10) Uani 1 1 d . . . . .
H17 H 0.928553 0.605122 0.360821 0.063 Uiso 1 1 calc R U . . .
C18 C 1.0689(3) 0.5114(3) 0.2906(2) 0.0603(11) Uani 1 1 d . . . . .
H18 H 1.124118 0.507671 0.273829 0.072 Uiso 1 1 calc R U . . .
C19 C 1.0052(3) 0.4408(3) 0.2869(2) 0.0606(12) Uani 1 1 d . . . . .
H19 H 1.007445 0.378650 0.268187 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6404(2) 0.1476(3) 0.36783(16) 0.0396(8) Uani 1 1 d . . . . .
C21 C 0.5651(2) 0.0796(2) 0.37866(16) 0.0405(8) Uani 1 1 d . . . . .
C22 C 0.5776(2) 0.0042(3) 0.41789(17) 0.0440(8) Uani 1 1 d . . . . .
H22 H 0.634302 -0.003274 0.437415 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5094(2) -0.0604(3) 0.42927(17) 0.0443(8) Uani 1 1 d . . . . .
H23 H 0.519069 -0.111159 0.456538 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4273(2) -0.0502(3) 0.40054(16) 0.0415(8) Uani 1 1 d . . . . .
C25 C 0.4134(2) 0.0228(3) 0.36016(17) 0.0444(8) Uani 1 1 d . . . . .
H25 H 0.356998 0.028856 0.340113 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4823(2) 0.0873(3) 0.34913(18) 0.0456(9) Uani 1 1 d . . . . .
H26 H 0.472858 0.137003 0.321234 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2968(2) -0.1570(3) 0.37415(16) 0.0397(8) Uani 1 1 d . . . . .
H27 H 0.296364 -0.146027 0.335051 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3360(3) -0.1493(3) 0.46348(17) 0.0493(9) Uani 1 1 d . . . . .
H28 H 0.366293 -0.133723 0.498413 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2633(3) -0.2095(3) 0.45432(18) 0.0487(9) Uani 1 1 d . . . . .
H29 H 0.233785 -0.243140 0.482535 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7269(2) 0.0959(2) 0.36010(16) 0.0382(8) Uani 1 1 d . . . . .
C31 C 0.8077(2) 0.1295(3) 0.38394(18) 0.0457(9) Uani 1 1 d . . . . .
H31 H 0.809003 0.186830 0.407118 0.055 Uiso 1 1 calc R U . . .
C32 C 0.8865(2) 0.0816(3) 0.37476(17) 0.0452(9) Uani 1 1 d . . . . .
H32 H 0.941491 0.106632 0.390810 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8849(2) -0.0026(2) 0.34220(16) 0.0374(8) Uani 1 1 d . . . . .
C34 C 0.8050(2) -0.0402(3) 0.31935(17) 0.0458(9) Uani 1 1 d . . . . .
H34 H 0.803725 -0.099324 0.297630 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7274(2) 0.0094(3) 0.32860(18) 0.0466(9) Uani 1 1 d . . . . .
H35 H 0.672499 -0.016399 0.312937 0.056 Uiso 1 1 calc R U . . .
C36 C 0.9837(2) -0.1509(2) 0.34497(17) 0.0424(8) Uani 1 1 d . . . . .
H36 H 0.943668 -0.194956 0.361411 0.051 Uiso 1 1 calc R U . . .
C37 C 1.0394(2) -0.0165(3) 0.30931(16) 0.0416(8) Uani 1 1 d . . . . .
H37 H 1.047384 0.049492 0.296470 0.050 Uiso 1 1 calc R U . . .
C38 C 1.0983(2) -0.0921(3) 0.30860(16) 0.0410(8) Uani 1 1 d . . . . .
H38 H 1.155444 -0.088056 0.294283 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2502(3) 0.6688(3) 0.25127(18) 0.0482(9) Uani 1 1 d . . . . .
C42 C 0.2967(4) 0.7410(4) 0.2147(2) 0.0749(15) Uani 1 1 d . . . . .
O1 O 0.0612(5) 0.6900(7) 0.4323(3) 0.0388(18) Uani 0.692(7) 1 d . . P A 1
F1 F -0.0408(8) 0.7343(10) 0.5550(6) 0.135(5) Uani 0.692(7) 1 d . . P A 1
F2 F -0.0941(3) 0.6557(5) 0.4844(3) 0.107(2) Uani 0.692(7) 1 d . . P A 1
O2 O 0.0597(4) 0.8265(4) 0.4854(3) 0.089(2) Uani 0.692(7) 1 d . . P A 1
F3 F 0.0143(5) 0.5976(5) 0.5287(4) 0.097(2) Uani 0.692(7) 1 d . . P A 1
C39 C 0.0419(4) 0.7403(5) 0.4727(3) 0.0515(16) Uani 0.692(7) 1 d . . P A 1
C40 C -0.0182(7) 0.6853(7) 0.5122(4) 0.064(2) Uani 0.692(7) 1 d . . P A 1
O1A O 0.0760(17) 0.6871(19) 0.4296(12) 0.093(8) Uani 0.308(7) 1 d . U P A 2
F1A F -0.0652(10) 0.7127(19) 0.5426(9) 0.100(8) Uani 0.308(7) 1 d D U P A 2
O2A O -0.0812(7) 0.6847(9) 0.4353(6) 0.075(4) Uani 0.308(7) 1 d D U P A 2
F2A F 0.0654(10) 0.7484(17) 0.5413(6) 0.178(8) Uani 0.308(7) 1 d D U P A 2
F3A F 0.0306(19) 0.6066(17) 0.5435(9) 0.174(11) Uani 0.308(7) 1 d D U P A 2
C39A C 0.0019(10) 0.6863(11) 0.4548(7) 0.075(5) Uani 0.308(7) 1 d D U P A 2
C40A C 0.0061(10) 0.6884(15) 0.5170(8) 0.101(9) Uani 0.308(7) 1 d D U P A 2
O5 O 0.3214(3) 0.1956(3) 0.51138(16) 0.0835(11) Uani 1 1 d . . . . .
N9 N 0.2108(3) 0.0974(3) 0.47394(17) 0.0637(10) Uani 1 1 d . . . . .
C46 C 0.2839(3) 0.1522(4) 0.4715(2) 0.0702(13) Uani 1 1 d . . . . .
H46 H 0.308903 0.158146 0.436361 0.084 Uiso 1 1 calc R U . . .
C47 C 0.1708(4) 0.0522(4) 0.4236(3) 0.0880(17) Uani 1 1 d . . . . .
H47A H 0.110386 0.078215 0.416033 0.132 Uiso 1 1 calc R U . . .
H47B H 0.168264 -0.020100 0.428604 0.132 Uiso 1 1 calc R U . . .
H47C H 0.206696 0.067728 0.392238 0.132 Uiso 1 1 calc R U . . .
C48 C 0.1714(4) 0.0831(6) 0.5247(3) 0.107(2) Uani 1 1 d . . . . .
H48A H 0.179269 0.013737 0.536581 0.161 Uiso 1 1 calc R U . . .
H48B H 0.107630 0.098347 0.519692 0.161 Uiso 1 1 calc R U . . .
H48C H 0.199629 0.127151 0.553175 0.161 Uiso 1 1 calc R U . . .
O6 O 0.7837(4) 0.7090(3) 0.3363(3) 0.1137(16) Uani 1 1 d . . . . .
N10 N 0.6418(4) 0.6621(4) 0.3470(2) 0.0959(16) Uani 1 1 d . . . . .
C43 C 0.7182(5) 0.7055(5) 0.3628(3) 0.0893(18) Uani 1 1 d . . . . .
H43 H 0.722035 0.736883 0.398362 0.107 Uiso 1 1 calc R U . . .
C44 C 0.6316(6) 0.6076(6) 0.2968(3) 0.113(2) Uani 1 1 d . . . . .
H44A H 0.588609 0.641462 0.270768 0.170 Uiso 1 1 calc R U . . .
H44B H 0.609869 0.540662 0.304534 0.170 Uiso 1 1 calc R U . . .
H44C H 0.689125 0.602939 0.280200 0.170 Uiso 1 1 calc R U . . .
C45 C 0.5660(7) 0.6588(10) 0.3816(5) 0.193(6) Uani 1 1 d . . . . .
H45A H 0.580707 0.694757 0.416546 0.290 Uiso 1 1 calc R U . . .
H45B H 0.552108 0.589376 0.390015 0.290 Uiso 1 1 calc R U . . .
H45C H 0.514330 0.689891 0.361632 0.290 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 2.127(3) . ?
Co1 O3 2.146(3) . ?
Co1 N4 2.140(3) 1_455 ?
Co1 N6 2.156(3) 1_565 ?
Co1 N8 2.125(3) 1_465 ?
Co1 O1 2.120(5) . ?
Co1 O1A 1.94(3) . ?
C1 H1 0.9500 . ?
C1 N1 1.315(4) . ?
C1 N2 1.346(5) . ?
N1 C2 1.360(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(6) . ?
N2 C3 1.368(5) . ?
N2 C4 1.429(4) . ?
N3 C14 1.435(4) . ?
N3 C17 1.342(5) . ?
N3 C19 1.391(5) . ?
O3 C41 1.209(5) . ?
C3 H3 0.9500 . ?
O4 C41 1.251(5) . ?
C4 C5 1.370(6) . ?
C4 C9 1.380(6) . ?
F4 C42 1.299(6) . ?
N4 C17 1.312(5) . ?
N4 C18 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
F5 C42 1.240(7) . ?
N5 C24 1.434(4) . ?
N5 C27 1.352(5) . ?
N5 C28 1.360(5) . ?
N6 C27 1.319(5) . ?
N6 C29 1.365(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(5) . ?
F6 C42 1.333(9) . ?
N7 C33 1.434(4) . ?
N7 C36 1.352(4) . ?
N7 C37 1.377(4) . ?
C7 C8 1.381(6) . ?
C7 C10 1.496(4) . ?
N8 C36 1.309(4) . ?
N8 C38 1.368(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.501(5) . ?
C10 C20 1.345(5) . ?
C11 C12 1.385(6) . ?
C11 C16 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C14 C15 1.383(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.348(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.494(5) . ?
C20 C30 1.498(4) . ?
C21 C22 1.388(5) . ?
C21 C26 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.367(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(5) . ?
C30 C35 1.388(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(5) . ?
C33 C34 1.382(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.349(5) . ?
C38 H38 0.9500 . ?
C41 C42 1.513(6) . ?
O1 C39 1.233(11) . ?
F1 C40 1.286(13) . ?
F2 C40 1.344(13) . ?
O2 C39 1.223(8) . ?
F3 C40 1.326(10) . ?
C39 C40 1.544(10) . ?
O1A C39A 1.30(3) . ?
F1A C40A 1.313(13) . ?
O2A C39A 1.305(14) . ?
F2A C40A 1.310(13) . ?
F3A C40A 1.310(13) . ?
C39A C40A 1.493(17) . ?
O5 C46 1.225(6) . ?
N9 C46 1.329(6) . ?
N9 C47 1.446(7) . ?
N9 C48 1.405(7) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O6 C43 1.211(8) . ?
N10 C43 1.321(8) . ?
N10 C44 1.411(8) . ?
N10 C45 1.458(10) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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 O3 94.19(11) . . ?
N1 Co1 N4 86.95(12) . 1_455 ?
N1 Co1 N6 86.21(12) . 1_565 ?
O3 Co1 N6 84.49(11) . 1_565 ?
N4 Co1 O3 93.44(12) 1_455 . ?
N4 Co1 N6 172.69(11) 1_455 1_565 ?
N8 Co1 N1 176.34(13) 1_465 . ?
N8 Co1 O3 87.55(11) 1_465 . ?
N8 Co1 N4 96.17(12) 1_465 1_455 ?
N8 Co1 N6 90.75(11) 1_465 1_565 ?
O1 Co1 N1 87.4(3) . . ?
O1 Co1 O3 178.0(3) . . ?
O1 Co1 N4 87.9(3) . 1_455 ?
O1 Co1 N6 94.3(3) . 1_565 ?
O1 Co1 N8 90.8(3) . 1_465 ?
O1A Co1 N1 83.6(8) . . ?
O1A Co1 O3 175.5(8) . . ?
O1A Co1 N8 94.5(8) . 1_465 ?
N1 C1 H1 124.2 . . ?
N1 C1 N2 111.6(3) . . ?
N2 C1 H1 124.2 . . ?
C1 N1 Co1 125.1(3) . . ?
C1 N1 C2 105.6(3) . . ?
C2 N1 Co1 129.2(2) . . ?
N1 C2 H2 125.0 . . ?
C3 C2 N1 109.9(3) . . ?
C3 C2 H2 125.0 . . ?
C1 N2 C3 106.6(3) . . ?
C1 N2 C4 125.7(3) . . ?
C3 N2 C4 127.6(3) . . ?
C17 N3 C14 127.2(3) . . ?
C17 N3 C19 106.6(3) . . ?
C19 N3 C14 125.8(3) . . ?
C41 O3 Co1 151.2(3) . . ?
C2 C3 N2 106.2(4) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C5 C4 N2 119.5(3) . . ?
C5 C4 C9 120.8(3) . . ?
C9 C4 N2 119.7(4) . . ?
C17 N4 Co1 128.9(3) . 1_655 ?
C17 N4 C18 105.4(3) . . ?
C18 N4 Co1 122.2(3) . 1_655 ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C27 N5 C24 125.7(3) . . ?
C27 N5 C28 107.6(3) . . ?
C28 N5 C24 126.6(3) . . ?
C27 N6 Co1 128.4(3) . 1_545 ?
C27 N6 C29 106.0(3) . . ?
C29 N6 Co1 125.5(2) . 1_545 ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C36 N7 C33 126.3(3) . . ?
C36 N7 C37 106.8(3) . . ?
C37 N7 C33 126.9(3) . . ?
C6 C7 C10 119.9(3) . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C10 122.3(3) . . ?
C36 N8 Co1 125.1(2) . 1_645 ?
C36 N8 C38 105.9(3) . . ?
C38 N8 Co1 127.1(2) . 1_645 ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 118.7(4) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C7 C10 C11 114.2(3) . . ?
C20 C10 C7 123.1(3) . . ?
C20 C10 C11 122.7(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 C16 119.4(3) . . ?
C16 C11 C10 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 N3 120.7(4) . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 N3 119.2(4) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.2(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N3 C17 H17 124.0 . . ?
N4 C17 N3 112.1(3) . . ?
N4 C17 H17 124.0 . . ?
N4 C18 H18 125.0 . . ?
C19 C18 N4 110.0(4) . . ?
C19 C18 H18 125.0 . . ?
N3 C19 H19 127.1 . . ?
C18 C19 N3 105.9(4) . . ?
C18 C19 H19 127.1 . . ?
C10 C20 C21 123.4(3) . . ?
C10 C20 C30 122.1(3) . . ?
C21 C20 C30 114.5(3) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 C26 118.4(3) . . ?
C26 C21 C20 121.9(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 N5 119.6(3) . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 N5 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
N5 C27 H27 124.6 . . ?
N6 C27 N5 110.8(3) . . ?
N6 C27 H27 124.6 . . ?
N5 C28 H28 127.1 . . ?
N5 C28 C29 105.9(3) . . ?
C29 C28 H28 127.1 . . ?
N6 C29 C28 109.7(3) . . ?
N6 C29 H29 125.2 . . ?
C28 C29 H29 125.2 . . ?
C31 C30 C20 122.9(3) . . ?
C31 C30 C35 117.5(3) . . ?
C35 C30 C20 119.6(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 N7 120.8(3) . . ?
C32 C33 C34 120.6(3) . . ?
C34 C33 N7 118.6(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.6 . . ?
C30 C35 H35 119.0 . . ?
C34 C35 C30 122.1(3) . . ?
C34 C35 H35 119.0 . . ?
N7 C36 H36 124.4 . . ?
N8 C36 N7 111.3(3) . . ?
N8 C36 H36 124.4 . . ?
N7 C37 H37 127.1 . . ?
C38 C37 N7 105.9(3) . . ?
C38 C37 H37 127.1 . . ?
N8 C38 H38 124.9 . . ?
C37 C38 N8 110.1(3) . . ?
C37 C38 H38 124.9 . . ?
O3 C41 O4 130.8(4) . . ?
O3 C41 C42 115.4(3) . . ?
O4 C41 C42 113.8(4) . . ?
F4 C42 F6 101.9(5) . . ?
F4 C42 C41 116.6(4) . . ?
F5 C42 F4 110.8(5) . . ?
F5 C42 F6 99.4(7) . . ?
F5 C42 C41 116.1(5) . . ?
F6 C42 C41 109.5(5) . . ?
C39 O1 Co1 142.1(7) . . ?
O1 C39 C40 113.6(7) . . ?
O2 C39 O1 131.0(7) . . ?
O2 C39 C40 115.4(7) . . ?
F1 C40 F2 106.6(9) . . ?
F1 C40 F3 109.2(10) . . ?
F1 C40 C39 116.3(9) . . ?
F2 C40 C39 110.5(7) . . ?
F3 C40 F2 99.7(8) . . ?
F3 C40 C39 113.0(7) . . ?
C39A O1A Co1 148(2) . . ?
O1A C39A O2A 131.5(19) . . ?
O1A C39A C40A 119.0(16) . . ?
O2A C39A C40A 109.4(14) . . ?
F1A C40A C39A 119.6(15) . . ?
F2A C40A F1A 101.1(13) . . ?
F2A C40A F3A 98.1(13) . . ?
F2A C40A C39A 115.9(14) . . ?
F3A C40A F1A 101.2(19) . . ?
F3A C40A C39A 117.5(15) . . ?
C46 N9 C47 119.6(5) . . ?
C46 N9 C48 121.0(5) . . ?
C48 N9 C47 119.3(5) . . ?
O5 C46 N9 124.5(5) . . ?
O5 C46 H46 117.7 . . ?
N9 C46 H46 117.7 . . ?
N9 C47 H47A 109.5 . . ?
N9 C47 H47B 109.5 . . ?
N9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N9 C48 H48A 109.5 . . ?
N9 C48 H48B 109.5 . . ?
N9 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 N10 C44 121.2(6) . . ?
C43 N10 C45 123.3(6) . . ?
C44 N10 C45 115.3(6) . . ?
O6 C43 N10 126.1(7) . . ?
O6 C43 H43 116.9 . . ?
N10 C43 H43 116.9 . . ?
N10 C44 H44A 109.5 . . ?
N10 C44 H44B 109.5 . . ?
N10 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
N10 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C3 176.1(4) . . . . ?
Co1 O3 C41 O4 9.3(10) . . . . ?
Co1 O3 C41 C42 -170.8(5) . . . . ?
Co1 N4 C17 N3 -160.7(3) 1_655 . . . ?
Co1 N4 C18 C19 160.7(3) 1_655 . . . ?
Co1 N6 C27 N5 -176.4(2) 1_545 . . . ?
Co1 N6 C29 C28 176.2(3) 1_545 . . . ?
Co1 N8 C36 N7 164.3(3) 1_645 . . . ?
Co1 N8 C38 C37 -163.6(3) 1_645 . . . ?
Co1 O1 C39 O2 3.4(17) . . . . ?
Co1 O1 C39 C40 -179.5(9) . . . . ?
Co1 O1A C39A O2A 6(5) . . . . ?
Co1 O1A C39A C40A -173(3) . . . . ?
C1 N1 C2 C3 -0.4(6) . . . . ?
C1 N2 C3 C2 -0.8(6) . . . . ?
C1 N2 C4 C5 -27.2(6) . . . . ?
C1 N2 C4 C9 152.0(4) . . . . ?
N1 C1 N2 C3 0.6(5) . . . . ?
N1 C1 N2 C4 179.2(4) . . . . ?
N1 C2 C3 N2 0.8(7) . . . . ?
N2 C1 N1 Co1 -176.9(3) . . . . ?
N2 C1 N1 C2 -0.1(5) . . . . ?
N2 C4 C5 C6 178.8(4) . . . . ?
N2 C4 C9 C8 179.2(4) . . . . ?
N3 C14 C15 C16 176.3(3) . . . . ?
O3 C41 C42 F4 0.7(8) . . . . ?
O3 C41 C42 F5 134.2(7) . . . . ?
O3 C41 C42 F6 -114.3(6) . . . . ?
C3 N2 C4 C5 151.1(5) . . . . ?
C3 N2 C4 C9 -29.6(7) . . . . ?
O4 C41 C42 F4 -179.4(5) . . . . ?
O4 C41 C42 F5 -45.9(8) . . . . ?
O4 C41 C42 F6 65.6(7) . . . . ?
C4 N2 C3 C2 -179.4(4) . . . . ?
C4 C5 C6 C7 2.3(6) . . . . ?
N4 C18 C19 N3 1.5(6) . . . . ?
C5 C4 C9 C8 -1.6(7) . . . . ?
C5 C6 C7 C8 -2.1(6) . . . . ?
C5 C6 C7 C10 179.6(4) . . . . ?
N5 C24 C25 C26 179.5(3) . . . . ?
N5 C28 C29 N6 0.4(5) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6 C7 C10 C11 59.9(5) . . . . ?
C6 C7 C10 C20 -120.5(4) . . . . ?
N7 C33 C34 C35 180.0(3) . . . . ?
N7 C37 C38 N8 -1.0(4) . . . . ?
C7 C8 C9 C4 1.8(8) . . . . ?
C7 C10 C11 C12 56.2(5) . . . . ?
C7 C10 C11 C16 -126.4(4) . . . . ?
C7 C10 C20 C21 5.3(6) . . . . ?
C7 C10 C20 C30 -176.3(4) . . . . ?
C8 C7 C10 C11 -118.3(4) . . . . ?
C8 C7 C10 C20 61.3(6) . . . . ?
C9 C4 C5 C6 -0.4(6) . . . . ?
C10 C7 C8 C9 178.2(4) . . . . ?
C10 C11 C12 C13 173.3(4) . . . . ?
C10 C11 C16 C15 -173.4(3) . . . . ?
C10 C20 C21 C22 -134.4(4) . . . . ?
C10 C20 C21 C26 47.6(6) . . . . ?
C10 C20 C30 C31 44.4(6) . . . . ?
C10 C20 C30 C35 -136.7(4) . . . . ?
C11 C10 C20 C21 -175.1(4) . . . . ?
C11 C10 C20 C30 3.3(6) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C11 C16 C15 4.0(6) . . . . ?
C12 C13 C14 N3 -176.3(4) . . . . ?
C12 C13 C14 C15 2.3(6) . . . . ?
C13 C14 C15 C16 -2.4(6) . . . . ?
C14 N3 C17 N4 176.1(4) . . . . ?
C14 N3 C19 C18 -176.0(4) . . . . ?
C14 C15 C16 C11 -0.8(6) . . . . ?
C16 C11 C12 C13 -4.1(6) . . . . ?
C17 N3 C14 C13 -20.5(6) . . . . ?
C17 N3 C14 C15 160.9(4) . . . . ?
C17 N3 C19 C18 -2.6(5) . . . . ?
C17 N4 C18 C19 0.2(6) . . . . ?
C18 N4 C17 N3 -1.9(5) . . . . ?
C19 N3 C14 C13 151.5(4) . . . . ?
C19 N3 C14 C15 -27.1(6) . . . . ?
C19 N3 C17 N4 2.9(5) . . . . ?
C20 C10 C11 C12 -123.4(4) . . . . ?
C20 C10 C11 C16 54.0(5) . . . . ?
C20 C21 C22 C23 179.9(3) . . . . ?
C20 C21 C26 C25 180.0(4) . . . . ?
C20 C30 C31 C32 -178.2(4) . . . . ?
C20 C30 C35 C34 178.9(4) . . . . ?
C21 C20 C30 C31 -137.0(4) . . . . ?
C21 C20 C30 C35 41.8(5) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C21 C26 C25 2.0(6) . . . . ?
C22 C23 C24 N5 -179.5(3) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C24 N5 C27 N6 -179.7(3) . . . . ?
C24 N5 C28 C29 179.6(3) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C26 C21 C22 C23 -2.1(6) . . . . ?
C27 N5 C24 C23 -139.7(4) . . . . ?
C27 N5 C24 C25 39.9(5) . . . . ?
C27 N5 C28 C29 -0.4(4) . . . . ?
C27 N6 C29 C28 -0.2(4) . . . . ?
C28 N5 C24 C23 40.3(5) . . . . ?
C28 N5 C24 C25 -140.1(4) . . . . ?
C28 N5 C27 N6 0.3(4) . . . . ?
C29 N6 C27 N5 0.0(4) . . . . ?
C30 C20 C21 C22 47.0(5) . . . . ?
C30 C20 C21 C26 -130.9(4) . . . . ?
C30 C31 C32 C33 -1.4(6) . . . . ?
C31 C30 C35 C34 -2.2(6) . . . . ?
C31 C32 C33 N7 -179.3(3) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 1.6(6) . . . . ?
C33 N7 C36 N8 -179.1(3) . . . . ?
C33 N7 C37 C38 179.9(3) . . . . ?
C33 C34 C35 C30 0.0(6) . . . . ?
C35 C30 C31 C32 2.9(6) . . . . ?
C36 N7 C33 C32 121.6(4) . . . . ?
C36 N7 C33 C34 -56.8(5) . . . . ?
C36 N7 C37 C38 0.5(4) . . . . ?
C36 N8 C38 C37 1.2(4) . . . . ?
C37 N7 C33 C32 -57.6(5) . . . . ?
C37 N7 C33 C34 124.0(4) . . . . ?
C37 N7 C36 N8 0.2(5) . . . . ?
C38 N8 C36 N7 -0.8(4) . . . . ?
O1 C39 C40 F1 -179.7(11) . . . . ?
O1 C39 C40 F2 -57.9(10) . . . . ?
O1 C39 C40 F3 52.8(12) . . . . ?
O2 C39 C40 F1 -2.1(14) . . . . ?
O2 C39 C40 F2 119.7(8) . . . . ?
O2 C39 C40 F3 -129.6(9) . . . . ?
O1A C39A C40A F1A 163(2) . . . . ?
O1A C39A C40A F2A 41(2) . . . . ?
O1A C39A C40A F3A -74(3) . . . . ?
O2A C39A C40A F1A -17(2) . . . . ?
O2A C39A C40A F2A -138.0(16) . . . . ?
O2A C39A C40A F3A 106.5(18) . . . . ?
C47 N9 C46 O5 178.1(5) . . . . ?
C48 N9 C46 O5 -1.7(8) . . . . ?
C44 N10 C43 O6 4.5(12) . . . . ?
C45 N10 C43 O6 178.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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