# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2178519'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H17 F6 N2 O6 Zn'
_chemical_formula_weight         608.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0179(3)
_cell_length_b                   11.4272(4)
_cell_length_c                   14.0709(4)
_cell_angle_alpha                106.5197(19)
_cell_angle_beta                 99.721(2)
_cell_angle_gamma                90.059(2)
_cell_volume                     1216.60(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    196(2)
_cell_measurement_reflns_used    6450
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.66

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.100
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      196(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19597
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.534
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5981
_reflns_number_gt                3590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.4845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5981
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn Zn 0.25456(6) 0.03388(4) 0.00285(3) 0.02523(15) Uani 1 1 d . . . . .
F1 F 0.5508(3) -0.3695(2) 0.45509(17) 0.0425(6) Uani 1 1 d . . . . .
F2 F 0.5058(3) -0.5266(2) 0.32407(18) 0.0386(6) Uani 1 1 d . . . . .
F3 F 0.7067(3) -0.5230(2) 0.44659(17) 0.0378(6) Uani 1 1 d . . . . .
F4 F 0.7707(3) -0.1962(2) 0.45113(17) 0.0411(6) Uani 1 1 d . . . . .
F5 F 0.9261(3) -0.3248(2) 0.50484(16) 0.0379(6) Uani 1 1 d . . . . .
F6 F 0.9881(3) -0.25873(19) 0.38587(17) 0.0361(6) Uani 1 1 d . . . . .
O1 O 0.3156(3) -0.0933(3) -0.5575(2) 0.0355(7) Uani 1 1 d . . . . .
O2 O 0.3091(3) -0.0945(2) 0.06789(18) 0.0248(6) Uani 1 1 d . . . . .
O3 O 0.5302(3) -0.1316(2) -0.01044(18) 0.0262(6) Uani 1 1 d . . . . .
O4 O 1.0839(3) -0.8555(2) 0.05259(19) 0.0288(6) Uani 1 1 d . . . . .
O5 O 1.2804(3) -0.8237(3) 0.1907(2) 0.0375(7) Uani 1 1 d . . . . .
N1 N 0.1859(4) -0.0182(3) -0.1498(2) 0.0213(7) Uani 1 1 d . . . . .
N2 N 0.4849(4) -0.0752(3) -0.4067(2) 0.0268(8) Uani 1 1 d . . . . .
H2A H 0.578575 -0.039634 -0.366403 0.032 Uiso 1 1 calc R U . . .
C1 C 0.0447(5) 0.0247(3) -0.1927(3) 0.0246(9) Uani 1 1 d . . . . .
H1A H -0.030983 0.066785 -0.151112 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0072(5) 0.0096(4) -0.2940(3) 0.0278(9) Uani 1 1 d . . . . .
H2B H -0.093090 0.040699 -0.322102 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1159(5) -0.0511(4) -0.3548(3) 0.0293(9) Uani 1 1 d . . . . .
H3A H 0.091632 -0.061769 -0.425316 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2615(5) -0.0966(3) -0.3125(3) 0.0218(8) Uani 1 1 d . . . . .
C5 C 0.2912(5) -0.0787(3) -0.2098(3) 0.0221(8) Uani 1 1 d . . . . .
H5A H 0.389783 -0.110206 -0.180305 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3880(5) -0.1611(4) -0.3753(3) 0.0280(9) Uani 1 1 d . . . . .
H6A H 0.466419 -0.203624 -0.335675 0.034 Uiso 1 1 calc R U . . .
H6B H 0.327228 -0.223271 -0.435688 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4395(5) -0.0473(3) -0.4932(3) 0.0244(9) Uani 1 1 d . . . . .
C8 C 0.4475(5) -0.1434(3) 0.0557(3) 0.0214(8) Uani 1 1 d . . . . .
C9 C 0.5164(4) -0.2179(3) 0.1235(3) 0.0196(8) Uani 1 1 d . . . . .
C10 C 0.4289(5) -0.2320(3) 0.1978(3) 0.0257(9) Uani 1 1 d . . . . .
H10A H 0.320831 -0.198880 0.201932 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4979(5) -0.2935(3) 0.2652(3) 0.0249(9) Uani 1 1 d . . . . .
H11A H 0.435793 -0.303410 0.314506 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6575(4) -0.3413(3) 0.2621(3) 0.0184(8) Uani 1 1 d . . . . .
C13 C 0.7444(5) -0.3278(3) 0.1874(3) 0.0226(8) Uani 1 1 d . . . . .
H13A H 0.853044 -0.360137 0.183639 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6735(4) -0.2677(3) 0.1188(3) 0.0222(8) Uani 1 1 d . . . . .
H14A H 0.733368 -0.260587 0.067767 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7507(4) -0.4000(3) 0.3403(3) 0.0190(8) Uani 1 1 d . . . . .
C16 C 0.6274(5) -0.4544(4) 0.3919(3) 0.0283(9) Uani 1 1 d . . . . .
C17 C 0.8588(5) -0.2949(4) 0.4211(3) 0.0286(9) Uani 1 1 d . . . . .
C18 C 0.8579(4) -0.5059(3) 0.2920(3) 0.0193(8) Uani 1 1 d . . . . .
C19 C 1.0193(5) -0.5232(3) 0.3372(3) 0.0242(9) Uani 1 1 d . . . . .
H19A H 1.068654 -0.468549 0.400439 0.029 Uiso 1 1 calc R U . . .
C20 C 1.1090(5) -0.6196(3) 0.2909(3) 0.0255(9) Uani 1 1 d . . . . .
H20A H 1.219096 -0.631205 0.323131 0.031 Uiso 1 1 calc R U . . .
C21 C 1.0408(5) -0.6997(3) 0.1980(3) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.8779(5) -0.6834(3) 0.1546(3) 0.0252(9) Uani 1 1 d . . . . .
H22A H 0.828681 -0.737914 0.091343 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7861(5) -0.5898(3) 0.2012(3) 0.0239(9) Uani 1 1 d . . . . .
H23A H 0.672646 -0.582307 0.171364 0.029 Uiso 1 1 calc R U . . .
C24 C 1.1447(5) -0.7989(3) 0.1461(3) 0.0265(9) Uani 1 1 d . . . . .
O6 O 0.9553(8) -0.6719(7) -0.0676(5) 0.061(2) Uani 0.5 1 d . . P A 1
O6' O 0.9245(8) -0.5356(5) -0.0368(5) 0.0483(17) Uani 0.5 1 d . . 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
Zn O4 1.945(2) 1_465 ?
Zn O2 1.952(2) . ?
Zn O3 2.025(3) 2_655 ?
Zn N1 2.036(3) . ?
F1 C16 1.343(4) . ?
F2 C16 1.333(5) . ?
F3 C16 1.338(4) . ?
F4 C17 1.334(4) . ?
F5 C17 1.346(4) . ?
F6 C17 1.334(4) . ?
O1 C7 1.228(4) . ?
O2 C8 1.259(4) . ?
O3 C8 1.266(4) . ?
O4 C24 1.299(4) . ?
O5 C24 1.236(4) . ?
N1 C5 1.346(4) . ?
N1 C1 1.352(5) . ?
N2 C7 1.337(5) . ?
N2 C6 1.457(5) . ?
N2 H2A 0.8800 . ?
C1 C2 1.366(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.374(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(5) . ?
C4 C6 1.512(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.525(7) 2_654 ?
C8 C9 1.492(5) . ?
C9 C14 1.387(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.379(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(5) . ?
C12 C15 1.537(5) . ?
C13 C14 1.385(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C17 1.541(5) . ?
C15 C16 1.546(5) . ?
C15 C18 1.548(5) . ?
C18 C19 1.383(5) . ?
C18 C23 1.391(5) . ?
C19 C20 1.381(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(5) . ?
C21 C24 1.500(5) . ?
C22 C23 1.372(5) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
O6' O6' 1.515(12) 2_745 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn O2 116.45(10) 1_465 . ?
O4 Zn O3 109.53(11) 1_465 2_655 ?
O2 Zn O3 109.25(10) . 2_655 ?
O4 Zn N1 105.29(12) 1_465 . ?
O2 Zn N1 117.43(11) . . ?
O3 Zn N1 97.06(11) 2_655 . ?
C8 O2 Zn 115.7(2) . . ?
C8 O3 Zn 132.9(2) . 2_655 ?
C24 O4 Zn 106.5(2) . 1_645 ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Zn 121.3(2) . . ?
C1 N1 Zn 119.6(2) . . ?
C7 N2 C6 123.6(3) . . ?
C7 N2 H2A 118.2 . . ?
C6 N2 H2A 118.2 . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2B 120.3 . . ?
C3 C2 H2B 120.3 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C6 120.1(3) . . ?
C3 C4 C6 121.9(3) . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C4 111.3(3) . . ?
N2 C6 H6A 109.4 . . ?
C4 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C4 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 N2 124.8(3) . . ?
O1 C7 C7 122.0(4) . 2_654 ?
N2 C7 C7 113.2(4) . 2_654 ?
O2 C8 O3 123.2(3) . . ?
O2 C8 C9 117.7(3) . . ?
O3 C8 C9 119.1(3) . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C8 120.9(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 C15 124.2(3) . . ?
C13 C12 C15 117.3(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14A 119.5 . . ?
C9 C14 H14A 119.5 . . ?
C12 C15 C17 105.4(3) . . ?
C12 C15 C16 112.3(3) . . ?
C17 C15 C16 108.1(3) . . ?
C12 C15 C18 111.8(3) . . ?
C17 C15 C18 112.8(3) . . ?
C16 C15 C18 106.5(3) . . ?
F2 C16 F3 106.6(3) . . ?
F2 C16 F1 107.2(3) . . ?
F3 C16 F1 106.1(3) . . ?
F2 C16 C15 111.2(3) . . ?
F3 C16 C15 111.7(3) . . ?
F1 C16 C15 113.6(3) . . ?
F6 C17 F4 106.4(3) . . ?
F6 C17 F5 106.6(3) . . ?
F4 C17 F5 106.2(3) . . ?
F6 C17 C15 111.1(3) . . ?
F4 C17 C15 112.5(3) . . ?
F5 C17 C15 113.5(3) . . ?
C19 C18 C23 118.7(3) . . ?
C19 C18 C15 122.7(3) . . ?
C23 C18 C15 118.5(3) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 C24 121.7(3) . . ?
C20 C21 C24 120.1(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
O5 C24 O4 122.8(3) . . ?
O5 C24 C21 121.2(4) . . ?
O4 C24 C21 116.0(3) . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2178522'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Co N4 O9'
_chemical_formula_weight         621.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2175(7)
_cell_length_b                   10.8608(8)
_cell_length_c                   12.9436(9)
_cell_angle_alpha                100.942(4)
_cell_angle_beta                 93.868(3)
_cell_angle_gamma                93.873(4)
_cell_volume                     1402.29(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             642
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.673
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26211
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.608
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7021
_reflns_number_gt                6013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.4052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7021
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Co Co 0.87543(2) 0.85928(2) 0.89744(2) 0.02674(7) Uani 1 1 d . . . . .
O1 O 1.02437(13) 0.85927(15) 1.41363(12) 0.0578(4) Uani 1 1 d . . . . .
O2 O 0.68706(13) 0.77621(15) 1.35425(11) 0.0578(4) Uani 1 1 d . . . . .
O3 O 0.89657(11) 0.72829(11) 0.75227(9) 0.0365(3) Uani 1 1 d . . . . .
O4 O 0.72294(12) 0.70057(11) 0.83783(9) 0.0399(3) Uani 1 1 d . . . . .
O5 O 0.57132(12) 0.29016(13) 0.41853(10) 0.0516(4) Uani 1 1 d . . . . .
O6 O 0.97030(10) 0.02061(10) 0.11625(9) 0.0348(2) Uani 1 1 d . . . . .
O7 O 0.78281(11) -0.06540(11) 0.02769(8) 0.0338(2) Uani 1 1 d . . . . .
N1 N 0.99325(13) 0.74292(12) 0.97910(10) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.92007(15) 0.70231(15) 1.28797(11) 0.0411(3) Uani 1 1 d . . . . .
H2A H 0.8442 0.6687 1.2598 0.049 Uiso 1 1 calc R U . . .
N3 N 0.79085(13) 0.92966(15) 1.48158(11) 0.0392(3) Uani 1 1 d . . . . .
H3A H 0.8658 0.9646 1.5107 0.047 Uiso 1 1 calc R U . . .
N4 N 0.76055(13) 0.97413(13) 1.80960(10) 0.0321(3) Uani 1 1 d . . . . .
C1 C 0.97691(16) 0.72965(14) 1.07880(12) 0.0329(3) Uani 1 1 d . . . . .
H1A H 0.9100 0.7702 1.1131 0.039 Uiso 1 1 calc R U . . .
C2 C 1.05390(16) 0.65924(15) 1.13317(13) 0.0341(3) Uani 1 1 d . . . . .
C3 C 1.15153(18) 0.59723(18) 1.08057(15) 0.0438(4) Uani 1 1 d . . . . .
H3B H 1.2042 0.5473 1.1138 0.053 Uiso 1 1 calc R U . . .
C4 C 1.16976(18) 0.61017(18) 0.97869(16) 0.0462(4) Uani 1 1 d . . . . .
H4B H 1.2356 0.5701 0.9426 0.055 Uiso 1 1 calc R U . . .
C5 C 1.08908(17) 0.68334(16) 0.93089(14) 0.0379(4) Uani 1 1 d . . . . .
H5A H 1.1020 0.6915 0.8620 0.046 Uiso 1 1 calc R U . . .
C6 C 1.0366(2) 0.6486(2) 1.24629(15) 0.0478(4) Uani 1 1 d . . . . .
H6A H 1.0324 0.5604 1.2511 0.057 Uiso 1 1 calc R U . . .
H6B H 1.1136 0.6903 1.2903 0.057 Uiso 1 1 calc R U . . .
C7 C 0.92439(16) 0.80049(17) 1.36726(13) 0.0376(4) Uani 1 1 d . . . . .
C8 C 0.78752(16) 0.83446(17) 1.40034(13) 0.0375(4) Uani 1 1 d . . . . .
C9 C 0.67084(17) 0.9767(2) 1.52276(13) 0.0446(4) Uani 1 1 d . . . . .
H9A H 0.5991 0.9117 1.5012 0.053 Uiso 1 1 calc R U . . .
H9B H 0.6496 1.0485 1.4921 0.053 Uiso 1 1 calc R U . . .
C10 C 0.68196(15) 1.01523(16) 1.64103(12) 0.0337(3) Uani 1 1 d . . . . .
C11 C 0.61716(18) 1.11450(18) 1.69124(15) 0.0444(4) Uani 1 1 d . . . . .
H11A H 0.5689 1.1619 1.6520 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6248(2) 1.14254(18) 1.79996(15) 0.0488(5) Uani 1 1 d . . . . .
H12A H 0.5817 1.2089 1.8350 0.059 Uiso 1 1 calc R U . . .
C13 C 0.69708(17) 1.07081(17) 1.85596(14) 0.0402(4) Uani 1 1 d . . . . .
H13A H 0.7020 1.0905 1.9293 0.048 Uiso 1 1 calc R U . . .
C14 C 0.75318(15) 0.94906(16) 1.70376(12) 0.0333(3) Uani 1 1 d . . . . .
H14A H 0.7986 0.8834 1.6705 0.040 Uiso 1 1 calc R U . . .
C15 C 0.78669(16) 0.67123(14) 0.75787(12) 0.0311(3) Uani 1 1 d . . . . .
C16 C 0.73115(15) 0.57069(14) 0.66735(12) 0.0303(3) Uani 1 1 d . . . . .
C17 C 0.61664(16) 0.49796(15) 0.67395(12) 0.0349(3) Uani 1 1 d . . . . .
H17A H 0.5729 0.5124 0.7353 0.042 Uiso 1 1 calc R U . . .
C18 C 0.56657(16) 0.40381(15) 0.59009(13) 0.0363(3) Uani 1 1 d . . . . .
H18A H 0.4901 0.3546 0.5952 0.044 Uiso 1 1 calc R U . . .
C19 C 0.63125(16) 0.38377(16) 0.49898(13) 0.0368(4) Uani 1 1 d . . . . .
C20 C 0.74256(18) 0.45841(18) 0.48866(14) 0.0452(4) Uani 1 1 d . . . . .
H20A H 0.7833 0.4466 0.4258 0.054 Uiso 1 1 calc R U . . .
C21 C 0.79271(17) 0.55154(16) 0.57391(13) 0.0392(4) Uani 1 1 d . . . . .
H21A H 0.8684 0.6016 0.5683 0.047 Uiso 1 1 calc R U . . .
C22 C 0.64475(15) 0.22289(15) 0.34441(13) 0.0351(3) Uani 1 1 d . . . . .
C23 C 0.57975(16) 0.17868(16) 0.24578(13) 0.0369(4) Uani 1 1 d . . . . .
H23A H 0.4945 0.1991 0.2308 0.044 Uiso 1 1 calc R U . . .
C24 C 0.64355(15) 0.10366(16) 0.16965(12) 0.0345(3) Uani 1 1 d . . . . .
H24A H 0.5996 0.0711 0.1039 0.041 Uiso 1 1 calc R U . . .
C25 C 0.77244(14) 0.07642(14) 0.19022(11) 0.0277(3) Uani 1 1 d . . . . .
C26 C 0.83564(15) 0.12169(15) 0.29029(12) 0.0319(3) Uani 1 1 d . . . . .
H26A H 0.9219 0.1038 0.3048 0.038 Uiso 1 1 calc R U . . .
C27 C 0.77149(16) 0.19289(17) 0.36807(12) 0.0382(4) Uani 1 1 d . . . . .
H27A H 0.8128 0.2204 0.4356 0.046 Uiso 1 1 calc R U . . .
C28 C 0.84727(15) 0.00625(13) 0.10555(11) 0.0275(3) Uani 1 1 d . . . . .
O8 O 0.6397(2) 0.5949(2) 1.16394(17) 0.0994(7) Uani 1 1 d . . . . .
H8A H 0.6862 0.6265 1.1220 0.119 Uiso 1 1 d R U . . .
H8B H 0.6244 0.6518 1.2155 0.119 Uiso 1 1 d R U . . .
O9 O 0.4282(4) 1.2574(4) 1.9883(3) 0.0836(11) Uani 0.5 1 d . . P A 1
O9' O 0.4607(5) 1.3749(6) 2.0313(4) 0.1154(17) Uani 0.5 1 d . . 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
Co O6 2.0163(11) 2_766 ?
Co O7 2.0501(10) 1_566 ?
Co O3 2.1640(11) . ?
Co N1 2.1690(13) . ?
Co N4 2.1870(13) 1_554 ?
Co O4 2.2281(12) . ?
O1 C7 1.223(2) . ?
O2 C8 1.223(2) . ?
O3 C15 1.259(2) . ?
O4 C15 1.2612(19) . ?
O5 C19 1.3860(18) . ?
O5 C22 1.3864(18) . ?
O6 C28 1.2512(18) . ?
O6 Co 2.0163(11) 2_766 ?
O7 C28 1.2643(18) . ?
O7 Co 2.0501(10) 1_544 ?
N1 C5 1.335(2) . ?
N1 C1 1.346(2) . ?
N2 C7 1.328(2) . ?
N2 C6 1.453(2) . ?
N2 H2A 0.8600 . ?
N3 C8 1.324(2) . ?
N3 C9 1.455(2) . ?
N3 H3A 0.8600 . ?
N4 C13 1.337(2) . ?
N4 C14 1.341(2) . ?
N4 Co 2.1869(13) 1_556 ?
C1 C2 1.382(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.386(2) . ?
C2 C6 1.511(2) . ?
C3 C4 1.376(3) . ?
C3 H3B 0.9300 . ?
C4 C5 1.378(3) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.538(2) . ?
C9 C10 1.503(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.383(2) . ?
C10 C14 1.385(2) . ?
C11 C12 1.378(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.493(2) . ?
C16 C17 1.384(2) . ?
C16 C21 1.388(2) . ?
C17 C18 1.385(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.379(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.380(2) . ?
C20 C21 1.390(2) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.383(2) . ?
C22 C27 1.385(2) . ?
C23 C24 1.383(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.389(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.392(2) . ?
C25 C28 1.4971(19) . ?
C26 C27 1.380(2) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co O7 108.44(5) 2_766 1_566 ?
O6 Co O3 95.66(4) 2_766 . ?
O7 Co O3 155.48(5) 1_566 . ?
O6 Co N1 94.09(5) 2_766 . ?
O7 Co N1 94.74(5) 1_566 . ?
O3 Co N1 87.83(5) . . ?
O6 Co N4 85.06(5) 2_766 1_554 ?
O7 Co N4 87.48(5) 1_566 1_554 ?
O3 Co N4 90.21(5) . 1_554 ?
N1 Co N4 177.78(5) . 1_554 ?
O6 Co O4 154.37(4) 2_766 . ?
O7 Co O4 95.79(4) 1_566 . ?
O3 Co O4 59.71(4) . . ?
N1 Co O4 92.03(5) . . ?
N4 Co O4 87.88(5) 1_554 . ?
C15 O3 Co 91.25(9) . . ?
C15 O4 Co 88.27(9) . . ?
C19 O5 C22 120.91(13) . . ?
C28 O6 Co 142.61(11) . 2_766 ?
C28 O7 Co 120.35(10) . 1_544 ?
C5 N1 C1 117.31(14) . . ?
C5 N1 Co 119.70(11) . . ?
C1 N1 Co 122.97(10) . . ?
C7 N2 C6 123.51(16) . . ?
C7 N2 H2A 118.2 . . ?
C6 N2 H2A 118.2 . . ?
C8 N3 C9 121.62(15) . . ?
C8 N3 H3A 119.2 . . ?
C9 N3 H3A 119.2 . . ?
C13 N4 C14 117.15(14) . . ?
C13 N4 Co 123.38(11) . 1_556 ?
C14 N4 Co 119.46(10) . 1_556 ?
N1 C1 C2 123.72(14) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 117.62(16) . . ?
C1 C2 C6 122.94(15) . . ?
C3 C2 C6 119.44(16) . . ?
C4 C3 C2 119.36(17) . . ?
C4 C3 H3B 120.3 . . ?
C2 C3 H3B 120.3 . . ?
C3 C4 C5 119.07(16) . . ?
C3 C4 H4B 120.5 . . ?
C5 C4 H4B 120.5 . . ?
N1 C5 C4 122.91(16) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C2 114.31(14) . . ?
N2 C6 H6A 108.7 . . ?
C2 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 N2 125.71(16) . . ?
O1 C7 C8 120.98(16) . . ?
N2 C7 C8 113.29(15) . . ?
O2 C8 N3 124.85(16) . . ?
O2 C8 C7 121.36(16) . . ?
N3 C8 C7 113.78(14) . . ?
N3 C9 C10 112.96(14) . . ?
N3 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C14 117.61(15) . . ?
C11 C10 C9 121.32(15) . . ?
C14 C10 C9 121.02(15) . . ?
C12 C11 C10 119.34(16) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C13 C12 C11 119.03(16) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
N4 C13 C12 122.98(16) . . ?
N4 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
N4 C14 C10 123.88(15) . . ?
N4 C14 H14A 118.1 . . ?
C10 C14 H14A 118.1 . . ?
O3 C15 O4 120.46(14) . . ?
O3 C15 C16 119.10(14) . . ?
O4 C15 C16 120.42(14) . . ?
C17 C16 C21 119.13(14) . . ?
C17 C16 C15 120.97(14) . . ?
C21 C16 C15 119.88(15) . . ?
C16 C17 C18 120.64(14) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 119.36(15) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 121.18(15) . . ?
C18 C19 O5 115.01(15) . . ?
C20 C19 O5 123.69(15) . . ?
C19 C20 C21 118.82(15) . . ?
C19 C20 H20A 120.6 . . ?
C21 C20 H20A 120.6 . . ?
C16 C21 C20 120.78(16) . . ?
C16 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C27 121.24(14) . . ?
C23 C22 O5 115.53(14) . . ?
C27 C22 O5 123.07(14) . . ?
C22 C23 C24 118.95(15) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
C23 C24 C25 120.83(14) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C26 119.10(13) . . ?
C24 C25 C28 121.44(13) . . ?
C26 C25 C28 119.36(13) . . ?
C27 C26 C25 120.62(14) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C22 119.18(14) . . ?
C26 C27 H27A 120.4 . . ?
C22 C27 H27A 120.4 . . ?
O6 C28 O7 123.54(13) . . ?
O6 C28 C25 118.21(13) . . ?
O7 C28 C25 118.25(13) . . ?
H8A O8 H8B 110.0 . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2178521'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.25 H16 Co F6 N2 O5.25'
_chemical_formula_weight         592.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.4273(18)
_cell_length_b                   7.7225(5)
_cell_length_c                   23.3183(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.639(2)
_cell_angle_gamma                90
_cell_volume                     5170.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5142
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24249
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4564
_reflns_number_gt                2890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.7189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4564
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Co Co 0.46957(2) 0.14033(6) 0.49601(2) 0.02755(16) Uani 1 1 d . . . . .
O2 O 0.50393(9) 0.2322(4) 0.57431(11) 0.0479(8) Uani 1 1 d . . . . .
O3 O 0.55129(9) 0.0052(4) 0.58080(11) 0.0501(8) Uani 1 1 d . . . . .
O4 O 0.51402(9) 0.7373(3) 0.95464(12) 0.0449(7) Uani 1 1 d . . . . .
O5 O 0.56281(9) 0.9605(4) 0.96390(12) 0.0479(8) Uani 1 1 d . . . . .
N1 N 0.41179(10) 0.2919(4) 0.47062(14) 0.0322(8) Uani 1 1 d . . . . .
C3 C 0.33287(16) 0.4871(6) 0.42580(18) 0.0459(12) Uani 1 1 d . . . . .
O1 O 0.2298(3) 0.5367(13) 0.4770(4) 0.062(3) Uani 0.331(8) 1 d . . P A 1
N2 N 0.2818(5) 0.728(2) 0.4456(7) 0.062(3) Uani 0.331(8) 1 d . . P A 1
H2A H 0.293084 0.829661 0.453823 0.074 Uiso 0.331(8) 1 calc R U P A 1
C1 C 0.3699(11) 0.220(4) 0.4492(10) 0.062(3) Uani 0.331(8) 1 d . . P A 1
H1A H 0.366695 0.100874 0.451334 0.074 Uiso 0.331(8) 1 calc R U P A 1
C2 C 0.3325(9) 0.317(3) 0.4247(9) 0.062(3) Uani 0.331(8) 1 d . . P A 1
H2B H 0.305245 0.260431 0.406199 0.074 Uiso 0.331(8) 1 calc R U P A 1
C4 C 0.3745(16) 0.563(5) 0.4410(16) 0.062(3) Uani 0.331(8) 1 d . . P A 1
H4A H 0.377506 0.682554 0.438278 0.074 Uiso 0.331(8) 1 calc R U P A 1
C5 C 0.4165(15) 0.451(5) 0.4627(17) 0.062(3) Uani 0.331(8) 1 d . . P A 1
H5A H 0.446071 0.499357 0.470306 0.074 Uiso 0.331(8) 1 calc R U P A 1
C6 C 0.2947(11) 0.637(3) 0.4057(14) 0.062(3) Uani 0.331(8) 1 d . . P A 1
H6A H 0.306689 0.715517 0.380248 0.074 Uiso 0.331(8) 1 calc R U P A 1
H6B H 0.267043 0.582831 0.382052 0.074 Uiso 0.331(8) 1 calc R U P A 1
C7 C 0.2478(8) 0.656(3) 0.4770(9) 0.062(3) Uani 0.331(8) 1 d . . P A 1
O1' O 0.2942(2) 0.8674(9) 0.4801(3) 0.095(2) Uani 0.669(8) 1 d . . P A 2
N2' N 0.2616(3) 0.6250(11) 0.4419(3) 0.067(2) Uani 0.669(8) 1 d . . P A 2
H2'A H 0.238492 0.556759 0.441723 0.081 Uiso 0.669(8) 1 calc R U P A 2
C1' C 0.3697(4) 0.2347(16) 0.4733(4) 0.082(5) Uani 0.669(8) 1 d . . P A 2
H1'A H 0.367287 0.128107 0.490952 0.098 Uiso 0.669(8) 1 calc R U P A 2
C2' C 0.3296(3) 0.3268(17) 0.4512(5) 0.085(4) Uani 0.669(8) 1 d . . P A 2
H2'B H 0.300653 0.281836 0.453255 0.102 Uiso 0.669(8) 1 calc R U P A 2
C4' C 0.3755(7) 0.546(2) 0.4297(8) 0.083(6) Uani 0.669(8) 1 d . . P A 2
H4'A H 0.379588 0.656652 0.415932 0.099 Uiso 0.669(8) 1 calc R U P A 2
C5' C 0.4127(6) 0.452(2) 0.4527(7) 0.059(4) Uani 0.669(8) 1 d . . P A 2
H5'A H 0.441682 0.503564 0.456388 0.071 Uiso 0.669(8) 1 calc R U P A 2
C6' C 0.2883(4) 0.5777(10) 0.3992(5) 0.049(2) Uani 0.669(8) 1 d . . P A 2
H6'A H 0.295299 0.681372 0.379299 0.059 Uiso 0.669(8) 1 calc R U P A 2
H6'B H 0.269529 0.502612 0.369925 0.059 Uiso 0.669(8) 1 calc R U P A 2
C7' C 0.2648(3) 0.7448(16) 0.4795(4) 0.051(2) Uani 0.669(8) 1 d . . P A 2
C8 C 0.53856(13) 0.1436(6) 0.59937(16) 0.0377(10) Uani 1 1 d . . . . .
C9 C 0.56795(13) 0.2129(5) 0.65537(17) 0.0390(10) Uani 1 1 d . . . . .
C10 C 0.55910(14) 0.3741(6) 0.67590(18) 0.0536(13) Uani 1 1 d . . . . .
H10A H 0.533242 0.436635 0.656631 0.064 Uiso 1 1 calc R U . . .
C11 C 0.58870(14) 0.4434(6) 0.72534(18) 0.0521(12) Uani 1 1 d . . . . .
H11A H 0.582058 0.551373 0.739161 0.062 Uiso 1 1 calc R U . . .
C12 C 0.62776(13) 0.3548(6) 0.75423(17) 0.0427(11) Uani 1 1 d . . . . .
C13 C 0.63593(15) 0.1929(6) 0.73370(18) 0.0528(13) Uani 1 1 d . . . . .
H13A H 0.661719 0.129739 0.752868 0.063 Uiso 1 1 calc R U . . .
C14 C 0.60609(14) 0.1230(6) 0.68471(17) 0.0500(12) Uani 1 1 d . . . . .
H14A H 0.612111 0.013398 0.671619 0.060 Uiso 1 1 calc R U . . .
C15 C 0.66068(14) 0.4467(6) 0.80592(18) 0.0479(12) Uani 1 1 d . . . . .
C16 C 0.69166(19) 0.5646(9) 0.7776(2) 0.0741(17) Uani 1 1 d . . . . .
C17 C 0.69215(19) 0.3174(9) 0.8473(2) 0.0743(18) Uani 1 1 d . . . . .
C18 C 0.63293(14) 0.5461(6) 0.84406(17) 0.0411(11) Uani 1 1 d . . . . .
C19 C 0.59529(14) 0.4665(5) 0.86005(17) 0.0444(11) Uani 1 1 d . . . . .
H19A H 0.587705 0.353444 0.847862 0.053 Uiso 1 1 calc R U . . .
C20 C 0.56903(14) 0.5497(5) 0.89328(16) 0.0413(11) Uani 1 1 d . . . . .
H20A H 0.543965 0.492791 0.903167 0.050 Uiso 1 1 calc R U . . .
C21 C 0.57940(13) 0.7173(5) 0.91226(17) 0.0344(10) Uani 1 1 d . . . . .
C22 C 0.61737(15) 0.7969(6) 0.89785(19) 0.0501(12) Uani 1 1 d . . . . .
H22A H 0.625231 0.908812 0.911143 0.060 Uiso 1 1 calc R U . . .
C23 C 0.64389(15) 0.7146(6) 0.86426(19) 0.0532(13) Uani 1 1 d . . . . .
H23A H 0.669214 0.771353 0.854962 0.064 Uiso 1 1 calc R U . . .
C24 C 0.54984(15) 0.8120(5) 0.94618(17) 0.0375(10) Uani 1 1 d . . . . .
F1 F 0.71003(10) 0.4807(5) 0.73782(13) 0.1062(13) Uani 1 1 d . . . . .
F2 F 0.66808(13) 0.6972(5) 0.74960(14) 0.0914(11) Uani 1 1 d . . . . .
F3 F 0.72764(9) 0.6312(5) 0.81622(13) 0.1031(12) Uani 1 1 d . . . . .
F4 F 0.72479(10) 0.2466(5) 0.82287(14) 0.1055(13) Uani 1 1 d . . . . .
F5 F 0.66810(12) 0.1898(4) 0.86327(13) 0.0880(10) Uani 1 1 d . . . . .
F6 F 0.71480(10) 0.3968(4) 0.89597(12) 0.1051(12) Uani 1 1 d . . . . .
C25 C 0.4886(17) 0.911(4) 0.732(2) 0.181(19) Uiso 0.25 1 d . . P . .
H25A H 0.496714 1.029283 0.727588 0.272 Uiso 0.25 1 d R U P . .
H25D H 0.456824 0.891223 0.712568 0.272 Uiso 0.25 1 d R U P . .
H25B H 0.492284 0.885303 0.773438 0.272 Uiso 0.25 1 d R U P . .
O6 O 0.5138(13) 0.816(4) 0.7210(16) 0.264(18) Uiso 0.25 1 d . . P . .
H6C H 0.530481 0.760189 0.693880 0.317 Uiso 0.25 1 calc R U P . .


_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
Co O2 2.013(3) . ?
Co O4 2.022(3) 6_565 ?
Co O5 2.025(3) 2_646 ?
Co N1 2.042(3) . ?
Co O3 2.089(3) 5_656 ?
Co Co 2.7919(10) 5_656 ?
O2 C8 1.260(4) . ?
O3 C8 1.242(4) . ?
O4 C24 1.255(5) . ?
O5 C24 1.250(4) . ?
N1 C5 1.25(4) . ?
N1 C5' 1.304(16) . ?
N1 C1' 1.328(13) . ?
N1 C1 1.34(3) . ?
C3 C2 1.32(2) . ?
C3 C4' 1.32(2) . ?
C3 C4 1.33(4) . ?
C3 C2' 1.385(12) . ?
C3 C6' 1.496(10) . ?
C3 C6 1.61(3) . ?
O1 C7 1.06(3) . ?
N2 C6 1.29(3) . ?
N2 C7 1.47(4) . ?
N2 H2A 0.8600 . ?
C1 C2 1.35(3) . ?
C1 H1A 0.9300 . ?
C2 H2B 0.9300 . ?
C4 C5 1.50(6) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.79(4) 7_566 ?
O1' C7' 1.282(12) . ?
N2' C7' 1.263(14) . ?
N2' C6' 1.444(15) . ?
N2' H2'A 0.8600 . ?
C1' C2' 1.380(14) . ?
C1' H1'A 0.9300 . ?
C2' H2'B 0.9300 . ?
C4' C5' 1.33(3) . ?
C4' H4'A 0.9300 . ?
C5' H5'A 0.9300 . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C7' C7' 1.428(19) 7_566 ?
C8 C9 1.498(5) . ?
C9 C14 1.369(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.391(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(5) . ?
C12 C15 1.544(5) . ?
C13 C14 1.389(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.536(7) . ?
C15 C18 1.538(5) . ?
C15 C17 1.548(7) . ?
C16 F2 1.326(6) . ?
C16 F3 1.334(5) . ?
C16 F1 1.339(5) . ?
C17 F5 1.314(6) . ?
C17 F6 1.333(5) . ?
C17 F4 1.336(6) . ?
C18 C19 1.387(5) . ?
C18 C23 1.397(5) . ?
C19 C20 1.368(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(5) . ?
C21 C24 1.489(5) . ?
C22 C23 1.376(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C25 C25 0.94(8) 2_656 ?
C25 O6 1.11(5) . ?
C25 O6 1.33(5) 2_656 ?
C25 H25A 0.9600 . ?
C25 H25D 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25B 0.64(10) 2_656 ?
O6 O6 1.72(7) 2_656 ?
O6 H6C 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
O2 Co O4 91.09(12) . 6_565 ?
O2 Co O5 90.95(12) . 2_646 ?
O4 Co O5 163.70(11) 6_565 2_646 ?
O2 Co N1 106.37(12) . . ?
O4 Co N1 100.27(12) 6_565 . ?
O5 Co N1 94.65(12) 2_646 . ?
O2 Co O3 164.18(11) . 5_656 ?
O4 Co O3 86.66(12) 6_565 5_656 ?
O5 Co O3 86.98(12) 2_646 5_656 ?
N1 Co O3 89.43(12) . 5_656 ?
O2 Co Co 91.47(8) . 5_656 ?
O4 Co Co 85.52(8) 6_565 5_656 ?
O5 Co Co 78.26(8) 2_646 5_656 ?
N1 Co Co 161.01(9) . 5_656 ?
O3 Co Co 72.75(8) 5_656 5_656 ?
C8 O2 Co 115.1(3) . . ?
C8 O3 Co 135.0(3) . 5_656 ?
C24 O4 Co 120.9(3) . 6_566 ?
C24 O5 Co 129.9(3) . 2_666 ?
C5' N1 C1' 114.4(9) . . ?
C5 N1 C1 118(2) . . ?
C5 N1 Co 120(2) . . ?
C5' N1 Co 124.1(7) . . ?
C1' N1 Co 121.4(5) . . ?
C1 N1 Co 120.6(12) . . ?
C2 C3 C4 117(2) . . ?
C4' C3 C2' 115.7(9) . . ?
C4' C3 C6' 127.0(9) . . ?
C2' C3 C6' 117.2(7) . . ?
C2 C3 C6 135.2(15) . . ?
C4 C3 C6 108(2) . . ?
C6 N2 C7 120(2) . . ?
C6 N2 H2A 120.2 . . ?
C7 N2 H2A 120.2 . . ?
N1 C1 C2 122(2) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 123(2) . . ?
C3 C2 H2B 118.7 . . ?
C1 C2 H2B 118.7 . . ?
C3 C4 C5 118(3) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 120(4) . . ?
N1 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
N2 C6 C3 119(2) . . ?
N2 C6 H6A 107.7 . . ?
C3 C6 H6A 107.7 . . ?
N2 C6 H6B 107.7 . . ?
C3 C6 H6B 107.7 . . ?
H6A C6 H6B 107.1 . . ?
O1 C7 N2 136(2) . . ?
O1 C7 C7 132(3) . 7_566 ?
N2 C7 C7 92(2) . 7_566 ?
C7' N2' C6' 134.1(12) . . ?
C7' N2' H2'A 113.0 . . ?
C6' N2' H2'A 113.0 . . ?
N1 C1' C2' 122.8(9) . . ?
N1 C1' H1'A 118.6 . . ?
C2' C1' H1'A 118.6 . . ?
C1' C2' C3 119.1(9) . . ?
C1' C2' H2'B 120.4 . . ?
C3 C2' H2'B 120.4 . . ?
C3 C4' C5' 121.8(14) . . ?
C3 C4' H4'A 119.1 . . ?
C5' C4' H4'A 119.1 . . ?
N1 C5' C4' 125.2(15) . . ?
N1 C5' H5'A 117.4 . . ?
C4' C5' H5'A 117.4 . . ?
N2' C6' C3 113.1(7) . . ?
N2' C6' H6'A 109.0 . . ?
C3 C6' H6'A 109.0 . . ?
N2' C6' H6'B 109.0 . . ?
C3 C6' H6'B 109.0 . . ?
H6'A C6' H6'B 107.8 . . ?
N2' C7' O1' 119.7(11) . . ?
O3 C8 O2 125.5(4) . . ?
O3 C8 C9 116.8(4) . . ?
O2 C8 C9 117.7(4) . . ?
C14 C9 C10 118.7(4) . . ?
C14 C9 C8 120.6(4) . . ?
C10 C9 C8 120.5(4) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 C15 124.1(4) . . ?
C11 C12 C15 117.8(4) . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C9 C14 C13 121.1(4) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C18 113.2(4) . . ?
C16 C15 C12 105.5(4) . . ?
C18 C15 C12 111.1(3) . . ?
C16 C15 C17 108.7(5) . . ?
C18 C15 C17 106.4(4) . . ?
C12 C15 C17 112.2(4) . . ?
F2 C16 F3 106.7(5) . . ?
F2 C16 F1 106.3(5) . . ?
F3 C16 F1 105.9(4) . . ?
F2 C16 C15 111.9(4) . . ?
F3 C16 C15 113.3(5) . . ?
F1 C16 C15 112.3(5) . . ?
F5 C17 F6 107.7(5) . . ?
F5 C17 F4 107.2(5) . . ?
F6 C17 F4 106.2(4) . . ?
F5 C17 C15 112.0(4) . . ?
F6 C17 C15 110.7(5) . . ?
F4 C17 C15 112.7(5) . . ?
C19 C18 C23 117.5(4) . . ?
C19 C18 C15 119.4(4) . . ?
C23 C18 C15 123.2(4) . . ?
C20 C19 C18 121.8(4) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C24 120.6(4) . . ?
C20 C21 C24 121.1(4) . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C18 120.3(4) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
O5 C24 O4 125.2(4) . . ?
O5 C24 C21 117.0(4) . . ?
O4 C24 C21 117.8(4) . . ?
C25 C25 O6 80(5) 2_656 . ?
C25 C25 O6 56(4) 2_656 2_656 ?
O6 C25 O6 89(4) . 2_656 ?
C25 C25 H25A 87.4 2_656 . ?
O6 C25 H25A 113.9 . . ?
O6 C25 H25A 133.0 2_656 . ?
C25 C25 H25D 148.6 2_656 . ?
O6 C25 H25D 114.3 . . ?
O6 C25 H25D 95.0 2_656 . ?
H25A C25 H25D 109.5 . . ?
C25 C25 H25B 39.1 2_656 . ?
O6 C25 H25B 99.7 . . ?
O6 C25 H25B 23.6 2_656 . ?
H25A C25 H25B 109.5 . . ?
H25D C25 H25B 109.5 . . ?
C25 C25 H25B 72(8) 2_656 2_656 ?
O6 C25 H25B 24(3) . 2_656 ?
O6 C25 H25B 102(6) 2_656 2_656 ?
H25A C25 H25B 90.8 . 2_656 ?
H25D C25 H25B 131.5 . 2_656 ?
H25B C25 H25B 103.8 . 2_656 ?
C25 O6 C25 44(4) . 2_656 ?
C25 O6 O6 50(3) . 2_656 ?
C25 O6 O6 40(2) 2_656 2_656 ?
C25 O6 H6C 153.5 . . ?
C25 O6 H6C 153.5 2_656 . ?
O6 O6 H6C 153.5 2_656 . ?
C25 O6 H25B 26(8) . 2_656 ?
C25 O6 H25B 41(3) 2_656 2_656 ?
O6 O6 H25B 67(6) 2_656 2_656 ?
H6C O6 H25B 139.5 . 2_656 ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2178520'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H26 N4 O8 Zn'
_chemical_formula_weight         623.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   10.4975(2)
_cell_length_b                   13.7560(2)
_cell_length_c                   19.0781(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.3309(10)
_cell_angle_gamma                90
_cell_volume                     2752.67(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    194(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.26

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.952
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      194(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25903
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.826
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6771
_reflns_number_gt                5181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+2.0466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6771
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Zn Zn 0.62585(3) 0.07424(2) 1.28593(2) 0.02980(9) Uani 1 1 d . . . . .
O1 O 0.11430(17) -0.08772(14) 1.48136(10) 0.0453(5) Uani 1 1 d . . . . .
O2 O 0.40077(17) 0.40058(14) 0.97984(10) 0.0423(4) Uani 1 1 d . . . . .
O3 O 0.6874(2) -0.02338(14) 1.36858(12) 0.0535(5) Uani 1 1 d . . . . .
O4 O 0.7084(2) -0.06448(14) 1.25890(11) 0.0496(5) Uani 1 1 d . . . . .
O5 O 0.9757(2) -0.42360(14) 1.41929(14) 0.0642(7) Uani 1 1 d . . . . .
O6 O 0.8454(2) -0.85204(14) 1.31391(11) 0.0526(5) Uani 1 1 d . . . . .
O7 O 0.65208(19) -0.79482(14) 1.33011(10) 0.0459(5) Uani 1 1 d . . . . .
N1 N 0.43506(18) 0.04455(15) 1.29872(10) 0.0308(4) Uani 1 1 d . . . . .
N2 N 0.00121(19) 0.01013(16) 1.40675(11) 0.0384(5) Uani 1 1 d . . . . .
H2A H -0.051528 0.059734 1.402768 0.046 Uiso 1 1 calc R U . . .
N3 N 0.62245(19) 0.13132(14) 1.18470(10) 0.0318(4) Uani 1 1 d . . . . .
N4 N 0.61209(19) 0.40374(15) 1.00769(10) 0.0324(4) Uani 1 1 d . . . . .
H4A H 0.675715 0.440553 1.023233 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3580(2) 0.10892(18) 1.32733(13) 0.0348(5) Uani 1 1 d . . . . .
H1A H 0.389232 0.172527 1.337006 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2337(2) 0.08662(18) 1.34352(14) 0.0370(6) Uani 1 1 d . . . . .
H2B H 0.181385 0.134477 1.363831 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1864(2) -0.00539(19) 1.33000(12) 0.0331(5) Uani 1 1 d . . . . .
C4 C 0.2668(3) -0.07190(19) 1.30065(14) 0.0411(6) Uani 1 1 d . . . . .
H4B H 0.238000 -0.136105 1.290743 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3890(3) -0.04478(19) 1.28579(14) 0.0403(6) Uani 1 1 d . . . . .
H5A H 0.443082 -0.091463 1.265482 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0504(2) -0.0338(2) 1.34408(14) 0.0428(6) Uani 1 1 d . . . . .
H6A H -0.005167 -0.014725 1.303184 0.051 Uiso 1 1 calc R U . . .
H6B H 0.045782 -0.105354 1.348627 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0350(2) -0.02377(19) 1.46994(14) 0.0350(6) Uani 1 1 d . . . . .
C8 C 0.5241(2) 0.1856(2) 1.16203(14) 0.0449(7) Uani 1 1 d . . . . .
H8A H 0.449447 0.185992 1.188535 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5254(3) 0.2412(2) 1.10205(15) 0.0465(7) Uani 1 1 d . . . . .
H9A H 0.453242 0.279369 1.088229 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6322(2) 0.24128(17) 1.06209(12) 0.0305(5) Uani 1 1 d . . . . .
C11 C 0.7329(2) 0.1839(2) 1.08475(13) 0.0411(6) Uani 1 1 d . . . . .
H11A H 0.807708 0.180777 1.058472 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7249(2) 0.1310(2) 1.14554(14) 0.0409(6) Uani 1 1 d . . . . .
H12A H 0.795930 0.092222 1.160404 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6363(2) 0.30161(18) 0.99609(12) 0.0357(6) Uani 1 1 d . . . . .
H13A H 0.721240 0.294336 0.975967 0.043 Uiso 1 1 calc R U . . .
H13B H 0.572020 0.276352 0.961303 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4988(2) 0.44470(17) 0.99609(11) 0.0298(5) Uani 1 1 d . . . . .
C15 C 0.7245(2) -0.08209(19) 1.32450(16) 0.0404(6) Uani 1 1 d . . . . .
C16 C 0.7901(2) -0.17356(18) 1.34813(14) 0.0370(6) Uani 1 1 d . . . . .
C17 C 0.8312(3) -0.2405(2) 1.30025(16) 0.0471(7) Uani 1 1 d . . . . .
H17A H 0.817021 -0.229280 1.251420 0.057 Uiso 1 1 calc R U . . .
C18 C 0.8937(3) -0.3251(2) 1.32365(17) 0.0555(8) Uani 1 1 d . . . . .
H18A H 0.923202 -0.371232 1.291003 0.067 Uiso 1 1 calc R U . . .
C19 C 0.9120(3) -0.34040(19) 1.39498(17) 0.0461(7) Uani 1 1 d . . . . .
C20 C 0.8719(3) -0.2735(2) 1.44332(16) 0.0460(7) Uani 1 1 d . . . . .
H20A H 0.886074 -0.284638 1.492165 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8110(2) -0.1903(2) 1.41952(15) 0.0417(6) Uani 1 1 d . . . . .
H21A H 0.782957 -0.143825 1.452341 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9224(3) -0.51173(19) 1.39892(16) 0.0456(7) Uani 1 1 d . . . . .
C23 C 1.0033(3) -0.5852(2) 1.3821(2) 0.0598(9) Uani 1 1 d . . . . .
H23A H 1.092824 -0.574813 1.384044 0.072 Uiso 1 1 calc R U . . .
C24 C 0.9536(3) -0.6750(2) 1.36220(17) 0.0514(7) Uani 1 1 d . . . . .
H24A H 1.010134 -0.725933 1.350584 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8257(3) -0.69161(18) 1.35896(13) 0.0374(6) Uani 1 1 d . . . . .
C26 C 0.7438(3) -0.6170(2) 1.37753(15) 0.0464(7) Uani 1 1 d . . . . .
H26A H 0.654329 -0.627819 1.376337 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7922(3) -0.5270(2) 1.39772(16) 0.0490(7) Uani 1 1 d . . . . .
H27A H 0.736356 -0.476272 1.410621 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7730(3) -0.78671(19) 1.33302(13) 0.0397(6) Uani 1 1 d . . . . .
O8 O 0.6932(6) -0.1617(3) 1.1312(2) 0.1561(19) Uani 1 1 d . . . . .
H8D H 0.693497 -0.127076 1.168119 0.187 Uiso 1 1 d R U . . .
C29 C 0.6325(5) -0.1160(5) 1.0768(3) 0.1081(17) Uani 1 1 d . . . . .
H29A H 0.633585 -0.157383 1.035015 0.162 Uiso 1 1 calc R U . . .
H29B H 0.675899 -0.054491 1.067444 0.162 Uiso 1 1 calc R U . . .
H29C H 0.544089 -0.102810 1.088392 0.162 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
Zn O7 2.0030(19) 1_565 ?
Zn N1 2.0682(19) . ?
Zn N3 2.0836(19) . ?
Zn O3 2.150(2) . ?
Zn O4 2.167(2) . ?
Zn C15 2.485(3) . ?
Zn C28 2.596(3) 1_565 ?
O1 C7 1.225(3) . ?
O2 C14 1.224(3) . ?
O3 C15 1.240(3) . ?
O4 C15 1.279(3) . ?
O5 C22 1.384(3) . ?
O5 C19 1.395(3) . ?
O6 C28 1.241(3) . ?
O7 C28 1.273(3) . ?
N1 C1 1.332(3) . ?
N1 C5 1.340(3) . ?
N2 C7 1.327(3) . ?
N2 C6 1.453(3) . ?
N2 H2A 0.8800 . ?
N3 C8 1.332(3) . ?
N3 C12 1.335(3) . ?
N4 C14 1.326(3) . ?
N4 C13 1.446(3) . ?
N4 H4A 0.8800 . ?
C1 C2 1.387(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.380(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.379(4) . ?
C3 C6 1.515(3) . ?
C4 C5 1.377(4) . ?
C4 H4B 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.533(5) 3_558 ?
C8 C9 1.377(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.375(3) . ?
C10 C13 1.510(3) . ?
C11 C12 1.375(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.529(5) 3_667 ?
C15 C16 1.495(4) . ?
C16 C17 1.379(4) . ?
C16 C21 1.390(4) . ?
C17 C18 1.400(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(4) . ?
C20 C21 1.379(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.366(4) . ?
C22 C27 1.382(4) . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.361(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.395(4) . ?
C25 C28 1.497(4) . ?
C26 C27 1.387(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
O8 C29 1.352(6) . ?
O8 H8D 0.8499 . ?
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
O7 Zn N1 104.19(8) 1_565 . ?
O7 Zn N3 92.75(8) 1_565 . ?
N1 Zn N3 101.75(8) . . ?
O7 Zn O3 102.77(8) 1_565 . ?
N1 Zn O3 93.07(8) . . ?
N3 Zn O3 155.27(8) . . ?
O7 Zn O4 147.42(8) 1_565 . ?
N1 Zn O4 104.64(8) . . ?
N3 Zn O4 95.92(8) . . ?
O3 Zn O4 60.88(8) . . ?
O7 Zn C15 127.24(9) 1_565 . ?
N1 Zn C15 100.83(8) . . ?
N3 Zn C15 126.28(9) . . ?
O3 Zn C15 29.93(9) . . ?
O4 Zn C15 30.96(9) . . ?
O7 Zn C28 28.60(8) 1_565 1_565 ?
N1 Zn C28 132.07(9) . 1_565 ?
N3 Zn C28 91.75(8) . 1_565 ?
O3 Zn C28 92.85(8) . 1_565 ?
O4 Zn C28 119.55(9) . 1_565 ?
C15 Zn C28 107.48(9) . 1_565 ?
C15 O3 Zn 90.15(17) . . ?
C15 O4 Zn 88.39(17) . . ?
C22 O5 C19 116.3(2) . . ?
C28 O7 Zn 102.53(17) . 1_545 ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Zn 121.65(17) . . ?
C5 N1 Zn 120.22(17) . . ?
C7 N2 C6 120.7(2) . . ?
C7 N2 H2A 119.6 . . ?
C6 N2 H2A 119.6 . . ?
C8 N3 C12 116.9(2) . . ?
C8 N3 Zn 119.75(16) . . ?
C12 N3 Zn 122.25(17) . . ?
C14 N4 C13 123.3(2) . . ?
C14 N4 H4A 118.3 . . ?
C13 N4 H4A 118.3 . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2B 120.1 . . ?
C1 C2 H2B 120.1 . . ?
C4 C3 C2 117.6(2) . . ?
C4 C3 C6 119.9(2) . . ?
C2 C3 C6 122.5(2) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4B 120.2 . . ?
C3 C4 H4B 120.2 . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C3 114.1(2) . . ?
N2 C6 H6A 108.7 . . ?
C3 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C3 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 N2 124.6(2) . . ?
O1 C7 C7 121.1(3) . 3_558 ?
N2 C7 C7 114.3(3) . 3_558 ?
N3 C8 C9 123.2(2) . . ?
N3 C8 H8A 118.4 . . ?
C9 C8 H8A 118.4 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 117.2(2) . . ?
C11 C10 C13 122.0(2) . . ?
C9 C10 C13 120.8(2) . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
N3 C12 C11 123.2(2) . . ?
N3 C12 H12A 118.4 . . ?
C11 C12 H12A 118.4 . . ?
N4 C13 C10 113.3(2) . . ?
N4 C13 H13A 108.9 . . ?
C10 C13 H13A 108.9 . . ?
N4 C13 H13B 108.9 . . ?
C10 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O2 C14 N4 124.8(2) . . ?
O2 C14 C14 121.9(3) . 3_667 ?
N4 C14 C14 113.3(3) . 3_667 ?
O3 C15 O4 120.5(2) . . ?
O3 C15 C16 119.8(3) . . ?
O4 C15 C16 119.7(3) . . ?
O3 C15 Zn 59.91(14) . . ?
O4 C15 Zn 60.64(13) . . ?
C16 C15 Zn 177.11(18) . . ?
C17 C16 C21 119.8(2) . . ?
C17 C16 C15 121.0(3) . . ?
C21 C16 C15 119.2(2) . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 O5 118.7(3) . . ?
C18 C19 O5 119.8(3) . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
C20 C21 C16 120.8(3) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 119.6 . . ?
C23 C22 C27 120.5(3) . . ?
C23 C22 O5 117.8(3) . . ?
C27 C22 O5 121.7(3) . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 C28 120.9(3) . . ?
C26 C25 C28 120.2(3) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C22 C27 C26 119.4(3) . . ?
C22 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
O6 C28 O7 123.0(2) . . ?
O6 C28 C25 120.5(3) . . ?
O7 C28 C25 116.5(2) . . ?
O6 C28 Zn 74.18(15) . 1_545 ?
O7 C28 Zn 48.87(13) . 1_545 ?
C25 C28 Zn 164.9(2) . 1_545 ?
C29 O8 H8D 111.2 . . ?
O8 C29 H29A 109.5 . . ?
O8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.065

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2178523'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 Co F6 N2 O5'
_chemical_formula_weight         584.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8859(2)
_cell_length_b                   11.7193(2)
_cell_length_c                   13.9414(3)
_cell_angle_alpha                106.6990(12)
_cell_angle_beta                 99.4523(12)
_cell_angle_gamma                90.4589(8)
_cell_volume                     1215.26(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    191(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.26

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      191(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18842
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4773
_reflns_number_gt                4136
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+0.5807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4773
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Co Co 0.24308(3) 0.47283(2) -0.00513(2) 0.02569(8) Uani 1 1 d . . . . .
F1 F 0.48996(14) -0.22768(9) -0.38162(9) 0.0403(3) Uani 1 1 d . . . . .
F2 F 0.55726(16) -0.16266(10) -0.50045(8) 0.0413(3) Uani 1 1 d . . . . .
F3 F 0.70832(16) -0.29206(9) -0.44969(9) 0.0457(3) Uani 1 1 d . . . . .
F4 F 0.78522(15) 0.02957(10) -0.43850(9) 0.0399(3) Uani 1 1 d . . . . .
F5 F 0.93711(16) -0.12312(11) -0.45328(9) 0.0463(3) Uani 1 1 d . . . . .
F6 F 0.99022(14) 0.02598(10) -0.31823(9) 0.0408(3) Uani 1 1 d . . . . .
O1 O 0.18234(16) 0.59543(13) 0.55986(10) 0.0376(3) Uani 1 1 d . . . . .
O2 O 0.22681(16) 0.33428(11) -0.17575(10) 0.0343(3) Uani 1 1 d . . . . .
O3 O 0.43105(16) 0.36611(11) -0.04110(9) 0.0296(3) Uani 1 1 d . . . . .
O4 O 0.96703(16) -0.37294(12) 0.00622(10) 0.0316(3) Uani 1 1 d . . . . .
O5 O 1.18680(15) -0.40461(11) -0.07624(9) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.31078(18) 0.52818(12) 0.15102(11) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.00699(18) 0.57909(14) 0.40923(11) 0.0284(3) Uani 1 1 d . . . . .
H2A H -0.089111 0.544551 0.369385 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2048(2) 0.58780(14) 0.21201(13) 0.0223(4) Uani 1 1 d . . . . .
H1A H 0.106084 0.619521 0.182309 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2326(2) 0.60499(15) 0.31552(13) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.3786(2) 0.55917(16) 0.35816(14) 0.0288(4) Uani 1 1 d . . . . .
H3A H 0.402148 0.569341 0.429258 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4889(2) 0.49895(17) 0.29654(14) 0.0303(4) Uani 1 1 d . . . . .
H4A H 0.589168 0.467359 0.324671 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4519(2) 0.48511(15) 0.19356(14) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.528416 0.443859 0.151330 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1031(2) 0.66581(16) 0.37868(14) 0.0287(4) Uani 1 1 d . . . . .
H6A H 0.163436 0.727077 0.439954 0.034 Uiso 1 1 calc R U . . .
H6B H 0.022343 0.706290 0.338795 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0579(2) 0.54973(16) 0.49471(14) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.3645(2) 0.30732(15) -0.13267(14) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.4596(2) 0.20457(14) -0.18562(13) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.3887(2) 0.13077(16) -0.28059(14) 0.0275(4) Uani 1 1 d . . . . .
H10A H 0.280009 0.146895 -0.313288 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4734(2) 0.03365(15) -0.32900(13) 0.0259(4) Uani 1 1 d . . . . .
H11A H 0.421613 -0.016891 -0.393875 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6340(2) 0.00973(14) -0.28309(13) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.7074(2) 0.08593(15) -0.18857(14) 0.0257(4) Uani 1 1 d . . . . .
H13A H 0.818595 0.072327 -0.157144 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6202(2) 0.18128(15) -0.13986(14) 0.0263(4) Uani 1 1 d . . . . .
H14A H 0.670730 0.231286 -0.074503 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7378(2) -0.09442(14) -0.33502(13) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.8309(2) -0.15544(14) -0.25825(13) 0.0202(3) Uani 1 1 d . . . . .
C17 C 0.9907(2) -0.20296(16) -0.26603(14) 0.0275(4) Uani 1 1 d . . . . .
H17A H 1.051802 -0.191847 -0.316312 0.033 Uiso 1 1 calc R U . . .
C18 C 1.0614(2) -0.26633(16) -0.20092(14) 0.0277(4) Uani 1 1 d . . . . .
H18A H 1.170623 -0.298549 -0.206944 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9743(2) -0.28330(14) -0.12690(13) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.8152(2) -0.23479(15) -0.11827(14) 0.0244(4) Uani 1 1 d . . . . .
H20A H 0.755270 -0.244659 -0.067135 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7440(2) -0.17216(15) -0.18392(13) 0.0235(4) Uani 1 1 d . . . . .
H21A H 0.634461 -0.140276 -0.178079 0.028 Uiso 1 1 calc R U . . .
C22 C 1.0466(2) -0.35817(14) -0.06114(13) 0.0233(4) Uani 1 1 d . . . . .
C23 C 0.6223(2) -0.19397(15) -0.41708(14) 0.0310(4) Uani 1 1 d . . . . .
C24 C 0.8638(2) -0.04088(16) -0.38667(15) 0.0300(4) 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
Co O3 1.9815(12) . ?
Co O5 1.9817(11) 1_465 ?
Co O4 2.0166(13) 2_655 ?
Co N1 2.0606(15) . ?
F1 C23 1.328(2) . ?
F2 C23 1.342(2) . ?
F3 C23 1.342(2) . ?
F4 C24 1.339(2) . ?
F5 C24 1.340(2) . ?
F6 C24 1.328(2) . ?
O1 C7 1.222(2) . ?
O2 C8 1.241(2) . ?
O3 C8 1.284(2) . ?
O4 C22 1.261(2) . ?
O5 C22 1.258(2) . ?
N1 C5 1.345(2) . ?
N1 C1 1.346(2) . ?
N2 C7 1.334(2) . ?
N2 C6 1.460(2) . ?
N2 H2A 0.8800 . ?
C1 C2 1.378(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(2) . ?
C2 C6 1.507(2) . ?
C3 C4 1.378(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.530(3) 2_566 ?
C8 C9 1.498(2) . ?
C9 C10 1.380(2) . ?
C9 C14 1.388(2) . ?
C10 C11 1.384(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(2) . ?
C12 C15 1.545(2) . ?
C13 C14 1.383(2) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C23 1.540(2) . ?
C15 C24 1.544(2) . ?
C15 C16 1.545(2) . ?
C16 C21 1.389(2) . ?
C16 C17 1.390(2) . ?
C17 C18 1.383(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C22 1.495(2) . ?
C20 C21 1.384(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co O5 119.32(5) . 1_465 ?
O3 Co O4 108.90(5) . 2_655 ?
O5 Co O4 112.27(5) 1_465 2_655 ?
O3 Co N1 100.22(5) . . ?
O5 Co N1 118.29(5) 1_465 . ?
O4 Co N1 94.62(5) 2_655 . ?
C8 O3 Co 99.87(10) . . ?
C22 O4 Co 134.69(12) . 2_655 ?
C22 O5 Co 113.18(11) . 1_645 ?
C5 N1 C1 118.29(15) . . ?
C5 N1 Co 118.20(12) . . ?
C1 N1 Co 122.45(11) . . ?
C7 N2 C6 123.12(15) . . ?
C7 N2 H2A 118.4 . . ?
C6 N2 H2A 118.4 . . ?
N1 C1 C2 123.10(16) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 117.83(16) . . ?
C1 C2 C6 120.49(16) . . ?
C3 C2 C6 121.60(16) . . ?
C4 C3 C2 119.54(17) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.18(16) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 122.05(16) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
N2 C6 C2 110.53(14) . . ?
N2 C6 H6A 109.5 . . ?
C2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O1 C7 N2 125.53(17) . . ?
O1 C7 C7 121.6(2) . 2_566 ?
N2 C7 C7 112.89(19) . 2_566 ?
O2 C8 O3 121.48(16) . . ?
O2 C8 C9 121.18(17) . . ?
O3 C8 C9 117.33(15) . . ?
C10 C9 C14 118.71(16) . . ?
C10 C9 C8 120.64(15) . . ?
C14 C9 C8 120.65(16) . . ?
C9 C10 C11 121.12(16) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C12 120.28(16) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 118.59(15) . . ?
C13 C12 C15 118.67(14) . . ?
C11 C12 C15 122.68(15) . . ?
C14 C13 C12 120.69(15) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C9 120.58(16) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
C23 C15 C24 108.52(15) . . ?
C23 C15 C16 105.49(13) . . ?
C24 C15 C16 112.59(14) . . ?
C23 C15 C12 112.41(14) . . ?
C24 C15 C12 106.25(13) . . ?
C16 C15 C12 111.66(13) . . ?
C21 C16 C17 118.97(15) . . ?
C21 C16 C15 118.14(14) . . ?
C17 C16 C15 122.65(15) . . ?
C18 C17 C16 120.34(16) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.65(16) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 119.12(15) . . ?
C18 C19 C22 120.23(15) . . ?
C20 C19 C22 120.58(15) . . ?
C21 C20 C19 120.23(16) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C16 120.68(15) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
O5 C22 O4 122.57(15) . . ?
O5 C22 C19 117.51(15) . . ?
O4 C22 C19 119.92(15) . . ?
F1 C23 F2 107.12(15) . . ?
F1 C23 F3 106.53(14) . . ?
F2 C23 F3 105.88(15) . . ?
F1 C23 C15 111.40(15) . . ?
F2 C23 C15 113.59(14) . . ?
F3 C23 C15 111.87(15) . . ?
F6 C24 F4 106.72(14) . . ?
F6 C24 F5 107.19(15) . . ?
F4 C24 F5 106.09(15) . . ?
F6 C24 C15 111.05(15) . . ?
F4 C24 C15 111.71(14) . . ?
F5 C24 C15 113.68(15) . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2178524'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 Co2 F12 N8 O21'
_chemical_formula_weight         1601.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6794(9)
_cell_length_b                   14.2186(14)
_cell_length_c                   19.2169(9)
_cell_angle_alpha                103.136(6)
_cell_angle_beta                 103.532(4)
_cell_angle_gamma                92.497(5)
_cell_volume                     3520.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.76

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56086
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.478
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13843
_reflns_number_gt                10537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+2.4149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13843
_refine_ls_number_parameters     945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.22613(3) 0.66014(2) 0.25046(2) 0.02920(10) Uani 1 1 d . . . . .
Co2 Co 1.13426(3) 1.32580(3) 0.46194(2) 0.03885(11) Uani 1 1 d . . . . .
F1 F -0.28845(15) 0.24589(14) 0.14879(12) 0.0611(5) Uani 1 1 d . . . . .
F2 F -0.40145(17) 0.24163(17) 0.05039(11) 0.0732(6) Uani 1 1 d . . . . .
F3 F -0.25481(17) 0.31477(17) 0.06789(13) 0.0740(6) Uani 1 1 d . . . . .
F4 F -0.37628(17) 0.44199(19) 0.02628(11) 0.0754(7) Uani 1 1 d . . . . .
F5 F -0.43544(16) 0.53147(17) 0.10884(13) 0.0697(6) Uani 1 1 d . . . . .
F6 F -0.51166(15) 0.39204(19) 0.04970(12) 0.0764(7) Uani 1 1 d . . . . .
F7 F 0.6290(2) 0.8578(3) -0.00318(12) 0.1289(14) Uani 1 1 d . . . . .
F8 F 0.5913(2) 0.9833(3) 0.06761(16) 0.1079(11) Uani 1 1 d . . . . .
F9 F 0.7297(2) 0.9887(3) 0.03478(14) 0.1282(14) Uani 1 1 d . . . . .
F10 F 0.8484(2) 0.8506(2) 0.05890(15) 0.1076(11) Uani 1 1 d . . . . .
F11 F 0.7443(2) 0.7380(2) 0.06618(17) 0.1181(12) Uani 1 1 d . . . . .
F12 F 0.8599(2) 0.81010(17) 0.16178(17) 0.0825(7) Uani 1 1 d . . . . .
O1 O 0.03260(16) 0.10492(14) 0.07862(12) 0.0482(5) Uani 1 1 d . . . . .
O2 O 0.25249(18) 0.01361(17) 0.15934(13) 0.0589(6) Uani 1 1 d . . . . .
O3 O 1.3688(2) 1.0111(3) 0.51126(19) 0.1057(13) Uani 1 1 d . . . . .
O4 O 1.4229(2) 0.9062(3) 0.6595(2) 0.1224(16) Uani 1 1 d . . . . .
O5 O 0.08517(15) 0.63087(15) 0.26653(12) 0.0456(5) Uani 1 1 d . . . . .
O6 O 0.07511(17) 0.58478(17) 0.36837(14) 0.0568(6) Uani 1 1 d . . . . .
O7 O -0.65712(19) 0.43710(17) 0.36571(13) 0.0570(6) Uani 1 1 d . . . . .
O8 O -0.68493(17) 0.27723(16) 0.31553(12) 0.0498(5) Uani 1 1 d . . . . .
O9 O 0.35861(13) 0.69328(13) 0.22201(10) 0.0357(4) Uani 1 1 d . . . . .
O10 O 0.48045(16) 0.71051(18) 0.32401(12) 0.0534(6) Uani 1 1 d . . . . .
O11 O 1.02912(16) 1.24229(16) 0.37013(12) 0.0481(5) Uani 1 1 d . . . . .
O12 O 0.8842(2) 1.2868(2) 0.39211(19) 0.0943(11) Uani 1 1 d . . . . .
O13 O 0.31224(16) 0.63511(16) 0.35004(11) 0.0471(5) Uani 1 1 d . . . . .
H13C H 0.3728 0.6595 0.3579 0.056 Uiso 1 1 d R U . . .
H13D H 0.3128 0.5743 0.3456 0.056 Uiso 1 1 d R U . . .
O14 O 1.01798(19) 1.40311(16) 0.49746(13) 0.0562(6) Uani 1 1 d . . . . .
H14C H 1.0153 1.3948 0.5394 0.067 Uiso 1 1 d R U . . .
H14D H 0.9612 1.3833 0.4667 0.067 Uiso 1 1 d R U . . .
O15 O 1.16358(18) 1.42429(17) 0.40163(14) 0.0595(6) Uani 1 1 d . . . . .
H15C H 1.2263 1.4367 0.4058 0.071 Uiso 1 1 d R U . . .
H15D H 1.1367 1.4767 0.4124 0.071 Uiso 1 1 d R U . . .
O16 O 1.2389(2) 1.4078(2) 0.55766(14) 0.0787(8) Uani 1 1 d . . . . .
H16C H 1.2549 1.4651 0.5552 0.094 Uiso 1 1 d R U . . .
H16D H 1.2914 1.3797 0.5705 0.094 Uiso 1 1 d R U . . .
O17 O 1.24899(15) 1.25004(14) 0.42771(11) 0.0398(5) Uani 1 1 d . . . . .
H17C H 1.3030 1.2615 0.4622 0.048 Uiso 1 1 d R U . . .
H17D H 1.2611 1.2662 0.3904 0.048 Uiso 1 1 d R U . . .
N1 N 0.22437(17) 0.50965(15) 0.19512(12) 0.0329(5) Uani 1 1 d . . . . .
N2 N 0.15184(18) 0.17229(16) 0.18399(13) 0.0373(5) Uani 1 1 d . . . . .
H2A H 0.2038 0.1621 0.2154 0.045 Uiso 1 1 calc R U . . .
N3 N 0.13368(18) -0.05271(15) 0.05339(13) 0.0358(5) Uani 1 1 d . . . . .
H3A H 0.0766 -0.0447 0.0262 0.043 Uiso 1 1 calc R U . . .
N4 N 0.14876(17) -0.31736(16) 0.14342(13) 0.0351(5) Uani 1 1 d . . . . .
N5 N 1.1187(2) 1.21834(19) 0.52350(14) 0.0438(6) Uani 1 1 d . . . . .
N6 N 1.2642(2) 0.9441(3) 0.5630(2) 0.0688(9) Uani 1 1 d . . . . .
H6A H 1.2609 0.9159 0.5977 0.083 Uiso 1 1 calc R U . . .
N7 N 1.5303(2) 0.9703(2) 0.60890(15) 0.0493(7) Uani 1 1 d . . . . .
H7A H 1.5366 1.0031 0.5774 0.059 Uiso 1 1 calc R U . . .
N8 N 1.78025(17) 1.18518(16) 0.70488(13) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.2680(2) 0.4862(2) 0.13870(16) 0.0388(7) Uani 1 1 d . . . . .
H1A H 0.3027 0.5353 0.1265 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2636(2) 0.3927(2) 0.09842(17) 0.0448(7) Uani 1 1 d . . . . .
H2B H 0.2947 0.3789 0.0596 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2127(2) 0.3192(2) 0.11607(16) 0.0427(7) Uani 1 1 d . . . . .
H3B H 0.2088 0.2554 0.0890 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1675(2) 0.34096(19) 0.17430(15) 0.0329(6) Uani 1 1 d . . . . .
C5 C 0.1763(2) 0.43763(18) 0.21182(15) 0.0321(6) Uani 1 1 d . . . . .
H5A H 0.1467 0.4533 0.2513 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1115(2) 0.26534(18) 0.19862(16) 0.0370(6) Uani 1 1 d . . . . .
H6B H 0.1165 0.2872 0.2511 0.044 Uiso 1 1 calc R U . . .
H6C H 0.0405 0.2578 0.1728 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1115(2) 0.10245(19) 0.12396(15) 0.0336(6) Uani 1 1 d . . . . .
C8 C 0.1740(2) 0.01545(19) 0.11456(15) 0.0352(6) Uani 1 1 d . . . . .
C9 C 0.1806(2) -0.14025(19) 0.02974(17) 0.0383(6) Uani 1 1 d . . . . .
H9A H 0.2529 -0.1286 0.0513 0.046 Uiso 1 1 calc R U . . .
H9B H 0.1693 -0.1559 -0.0235 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1384(2) -0.22503(18) 0.05236(15) 0.0336(6) Uani 1 1 d . . . . .
C11 C 0.0534(3) -0.2842(2) 0.00896(18) 0.0491(8) Uani 1 1 d . . . . .
H11A H 0.0209 -0.2734 -0.0363 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0170(3) -0.3597(2) 0.03308(19) 0.0525(9) Uani 1 1 d . . . . .
H12A H -0.0404 -0.4002 0.0044 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0668(2) -0.3740(2) 0.10018(17) 0.0403(7) Uani 1 1 d . . . . .
H13B H 0.0423 -0.4253 0.1161 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1830(2) -0.24428(19) 0.11887(15) 0.0335(6) Uani 1 1 d . . . . .
H14B H 0.2403 -0.2044 0.1486 0.040 Uiso 1 1 calc R U . . .
C15 C 1.0929(3) 1.2420(3) 0.5875(2) 0.0599(9) Uani 1 1 d . . . . .
H15B H 1.0786 1.3053 0.6043 0.072 Uiso 1 1 calc R U . . .
C16 C 1.0863(3) 1.1774(3) 0.6297(2) 0.0736(12) Uani 1 1 d . . . . .
H16B H 1.0681 1.1967 0.6741 0.088 Uiso 1 1 calc R U . . .
C17 C 1.1071(3) 1.0837(3) 0.6056(2) 0.0624(10) Uani 1 1 d . . . . .
H17B H 1.1012 1.0384 0.6329 0.075 Uiso 1 1 calc R U . . .
C18 C 1.1368(2) 1.0571(2) 0.54081(17) 0.0438(7) Uani 1 1 d . . . . .
C19 C 1.1401(2) 1.1272(2) 0.50193(17) 0.0449(7) Uani 1 1 d . . . . .
H19A H 1.1585 1.1097 0.4575 0.054 Uiso 1 1 calc R U . . .
C20 C 1.1686(3) 0.9580(3) 0.5148(2) 0.0582(9) Uani 1 1 d . . . . .
H20A H 1.1165 0.9090 0.5140 0.070 Uiso 1 1 calc R U . . .
H20B H 1.1762 0.9500 0.4649 0.070 Uiso 1 1 calc R U . . .
C21 C 1.3530(3) 0.9706(2) 0.55756(19) 0.0515(8) Uani 1 1 d . . . . .
C22 C 1.4405(3) 0.9463(3) 0.6139(2) 0.0521(8) Uani 1 1 d . . . . .
C23 C 1.6207(2) 0.9447(2) 0.6534(2) 0.0583(9) Uani 1 1 d . . . . .
H23A H 1.6372 0.8830 0.6275 0.070 Uiso 1 1 calc R U . . .
H23B H 1.6073 0.9364 0.6992 0.070 Uiso 1 1 calc R U . . .
C24 C 1.7104(2) 1.01859(19) 0.67141(16) 0.0364(6) Uani 1 1 d . . . . .
C25 C 1.8063(2) 0.9890(2) 0.68150(17) 0.0430(7) Uani 1 1 d . . . . .
H25A H 1.8154 0.9234 0.6741 0.052 Uiso 1 1 calc R U . . .
C26 C 1.8880(2) 1.0579(2) 0.7026(2) 0.0523(8) Uani 1 1 d . . . . .
H26A H 1.9533 1.0395 0.7086 0.063 Uiso 1 1 calc R U . . .
C27 C 1.8722(2) 1.1544(2) 0.71488(19) 0.0476(8) Uani 1 1 d . . . . .
H27A H 1.9282 1.2005 0.7309 0.057 Uiso 1 1 calc R U . . .
C28 C 1.7019(2) 1.1172(2) 0.68283(16) 0.0382(6) Uani 1 1 d . . . . .
H28A H 1.6373 1.1373 0.6746 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0390(2) 0.59168(19) 0.30392(17) 0.0362(6) Uani 1 1 d . . . . .
C30 C -0.0675(2) 0.54849(19) 0.26539(16) 0.0339(6) Uani 1 1 d . . . . .
C31 C -0.1147(2) 0.4791(2) 0.29017(16) 0.0386(6) Uani 1 1 d . . . . .
H31A H -0.0823 0.4627 0.3334 0.046 Uiso 1 1 calc R U . . .
C32 C -0.2093(2) 0.4341(2) 0.25129(16) 0.0411(7) Uani 1 1 d . . . . .
H32A H -0.2398 0.3875 0.2686 0.049 Uiso 1 1 calc R U . . .
C33 C -0.2598(2) 0.4573(2) 0.18664(15) 0.0354(6) Uani 1 1 d . . . . .
C34 C -0.2144(2) 0.5298(2) 0.16393(18) 0.0460(7) Uani 1 1 d . . . . .
H34A H -0.2480 0.5486 0.1221 0.055 Uiso 1 1 calc R U . . .
C35 C -0.1198(2) 0.5744(2) 0.20281(18) 0.0452(7) Uani 1 1 d . . . . .
H35A H -0.0904 0.6229 0.1867 0.054 Uiso 1 1 calc R U . . .
C36 C -0.3594(2) 0.3947(2) 0.14128(16) 0.0388(6) Uani 1 1 d . . . . .
C37 C -0.3266(3) 0.2981(3) 0.10203(19) 0.0518(8) Uani 1 1 d . . . . .
C38 C -0.4209(3) 0.4403(3) 0.08102(19) 0.0555(9) Uani 1 1 d . . . . .
C39 C -0.4297(2) 0.3803(2) 0.19121(15) 0.0365(6) Uani 1 1 d . . . . .
C40 C -0.4815(2) 0.2929(2) 0.18584(18) 0.0468(8) Uani 1 1 d . . . . .
H40A H -0.4721 0.2376 0.1524 0.056 Uiso 1 1 calc R U . . .
C41 C -0.5479(2) 0.2860(2) 0.22976(19) 0.0488(8) Uani 1 1 d . . . . .
H41A H -0.5814 0.2261 0.2260 0.059 Uiso 1 1 calc R U . . .
C42 C -0.5645(2) 0.3674(2) 0.27885(16) 0.0385(6) Uani 1 1 d . . . . .
C43 C -0.5118(2) 0.4549(2) 0.28464(17) 0.0422(7) Uani 1 1 d . . . . .
H43A H -0.5213 0.5103 0.3179 0.051 Uiso 1 1 calc R U . . .
C44 C -0.4454(2) 0.4614(2) 0.24180(18) 0.0432(7) Uani 1 1 d . . . . .
H44A H -0.4103 0.5211 0.2468 0.052 Uiso 1 1 calc R U . . .
C45 C -0.6403(2) 0.3601(2) 0.32376(16) 0.0417(7) Uani 1 1 d . . . . .
C46 C 0.4486(2) 0.71666(19) 0.25923(15) 0.0329(6) Uani 1 1 d . . . . .
C47 C 0.5200(2) 0.7584(2) 0.22293(15) 0.0353(6) Uani 1 1 d . . . . .
C48 C 0.4874(2) 0.7672(3) 0.15126(17) 0.0519(9) Uani 1 1 d . . . . .
H48A H 0.4218 0.7430 0.1244 0.062 Uiso 1 1 calc R U . . .
C49 C 0.5502(3) 0.8111(3) 0.11867(18) 0.0590(10) Uani 1 1 d . . . . .
H49A H 0.5267 0.8152 0.0701 0.071 Uiso 1 1 calc R U . . .
C50 C 0.6471(2) 0.8487(2) 0.15716(16) 0.0456(8) Uani 1 1 d . . . . .
C51 C 0.6805(2) 0.8382(3) 0.22775(17) 0.0508(8) Uani 1 1 d . . . . .
H51A H 0.7463 0.8620 0.2542 0.061 Uiso 1 1 calc R U . . .
C52 C 0.6183(2) 0.7929(2) 0.26057(18) 0.0479(8) Uani 1 1 d . . . . .
H52A H 0.6431 0.7858 0.3083 0.058 Uiso 1 1 calc R U . . .
C53 C 0.7213(3) 0.8997(3) 0.12441(17) 0.0539(9) Uani 1 1 d . . . . .
C54 C 0.6668(4) 0.9326(5) 0.0558(2) 0.095(2) Uani 1 1 d . . . . .
C55 C 0.7963(4) 0.8236(3) 0.1041(2) 0.0730(13) Uani 1 1 d . . . . .
C56 C 0.7785(2) 0.9924(2) 0.18123(16) 0.0407(7) Uani 1 1 d . . . . .
C57 C 0.7265(2) 1.0505(2) 0.22572(18) 0.0453(7) Uani 1 1 d . . . . .
H57A H 0.6576 1.0348 0.2190 0.054 Uiso 1 1 calc R U . . .
C58 C 0.7754(2) 1.1309(2) 0.27961(18) 0.0435(7) Uani 1 1 d . . . . .
H58A H 0.7391 1.1693 0.3083 0.052 Uiso 1 1 calc R U . . .
C59 C 0.8786(2) 1.1551(2) 0.29154(16) 0.0371(6) Uani 1 1 d . . . . .
C60 C 0.9288(2) 1.1000(2) 0.24403(17) 0.0420(7) Uani 1 1 d . . . . .
H60A H 0.9971 1.1170 0.2495 0.050 Uiso 1 1 calc R U . . .
C61 C 0.8795(2) 1.0208(2) 0.18906(17) 0.0445(7) Uani 1 1 d . . . . .
H61A H 0.9142 0.9862 0.1571 0.053 Uiso 1 1 calc R U . . .
C62 C 0.9347(2) 1.2347(2) 0.35601(18) 0.0443(7) Uani 1 1 d . . . . .
O18 O 1.4087(4) 1.3035(5) 0.5449(3) 0.201(3) Uani 1 1 d . . . . .
H18A H 1.4349 1.3036 0.5897 0.241 Uiso 1 1 d R U . . .
H18B H 1.4498 1.3357 0.5299 0.241 Uiso 1 1 d R U . . .
O19 O 1.2755(3) 1.6030(3) 0.5867(3) 0.1428(17) Uani 1 1 d . . . . .
H19B H 1.2403 1.6136 0.5470 0.171 Uiso 1 1 d R U . . .
H19C H 1.2763 1.6512 0.6224 0.171 Uiso 1 1 d R U . . .
O20 O 0.2205(4) 0.7242(3) 0.4705(3) 0.1505(18) Uani 1 1 d . . . . .
H20C H 0.2469 0.6980 0.4360 0.181 Uiso 1 1 d R U . . .
H20D H 0.2208 0.7848 0.4737 0.181 Uiso 1 1 d R U . . .
O21 O 1.4892(10) 1.4472(8) 0.5136(7) 0.196(5) Uiso 0.5 1 d . . P A 1
H21C H 1.5080 1.4895 0.5545 0.236 Uiso 0.5 1 d R U P A 1
H21D H 1.5389 1.4373 0.4943 0.236 Uiso 0.5 1 d R U P A 1
O22 O 1.4363(7) 1.6957(6) 0.5497(5) 0.135(3) Uiso 0.5 1 d . . P B 2
H22A H 1.3893 1.7145 0.5200 0.161 Uiso 0.5 1 d R U P B 2
H22B H 1.4234 1.7049 0.5918 0.161 Uiso 0.5 1 d R 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 O5 2.0624(19) . ?
Co1 O9 2.0764(18) . ?
Co1 O13 2.113(2) . ?
Co1 N1 2.159(2) . ?
Co1 N4 2.183(2) 1_565 ?
Co1 N8 2.185(2) 2_776 ?
Co2 O11 2.074(2) . ?
Co2 O17 2.089(2) . ?
Co2 O15 2.091(2) . ?
Co2 O16 2.107(3) . ?
Co2 O14 2.127(2) . ?
Co2 N5 2.166(3) . ?
F1 C37 1.322(4) . ?
F2 C37 1.330(4) . ?
F3 C37 1.343(4) . ?
F4 C38 1.338(4) . ?
F5 C38 1.327(4) . ?
F6 C38 1.328(4) . ?
F7 C54 1.347(6) . ?
F8 C54 1.319(7) . ?
F9 C54 1.338(4) . ?
F10 C55 1.352(4) . ?
F11 C55 1.341(4) . ?
F12 C55 1.297(5) . ?
O1 C7 1.226(3) . ?
O2 C8 1.215(3) . ?
O3 C21 1.217(4) . ?
O4 C22 1.210(4) . ?
O5 C29 1.260(3) . ?
O6 C29 1.249(4) . ?
O7 C45 1.269(4) . ?
O8 C45 1.263(4) . ?
O9 C46 1.257(3) . ?
O10 C46 1.244(3) . ?
O11 C62 1.251(4) . ?
O12 C62 1.242(4) . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8500 . ?
O14 H14C 0.8497 . ?
O14 H14D 0.8499 . ?
O15 H15C 0.8499 . ?
O15 H15D 0.8502 . ?
O16 H16C 0.8500 . ?
O16 H16D 0.8500 . ?
O17 H17C 0.8501 . ?
O17 H17D 0.8501 . ?
N1 C5 1.332(3) . ?
N1 C1 1.342(4) . ?
N2 C7 1.325(3) . ?
N2 C6 1.449(4) . ?
N2 H2A 0.8600 . ?
N3 C8 1.326(4) . ?
N3 C9 1.455(3) . ?
N3 H3A 0.8600 . ?
N4 C13 1.333(3) . ?
N4 C14 1.344(3) . ?
N4 Co1 2.183(2) 1_545 ?
N5 C15 1.333(4) . ?
N5 C19 1.335(4) . ?
N6 C21 1.292(4) . ?
N6 C20 1.464(4) . ?
N6 H6A 0.8600 . ?
N7 C22 1.292(4) . ?
N7 C23 1.441(4) . ?
N7 H7A 0.8600 . ?
N8 C28 1.331(4) . ?
N8 C27 1.336(4) . ?
N8 Co1 2.185(2) 2_776 ?
C1 C2 1.368(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.380(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C6 1.512(4) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.535(4) . ?
C9 C10 1.507(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.375(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9300 . ?
C13 H13B 0.9300 . ?
C14 H14B 0.9300 . ?
C15 C16 1.370(5) . ?
C15 H15B 0.9300 . ?
C16 C17 1.372(6) . ?
C16 H16B 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17B 0.9300 . ?
C18 C19 1.380(4) . ?
C18 C20 1.503(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.524(5) . ?
C23 C24 1.501(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.378(4) . ?
C24 C28 1.384(4) . ?
C25 C26 1.374(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.503(4) . ?
C30 C35 1.384(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.391(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.385(4) . ?
C33 C36 1.547(4) . ?
C34 C35 1.377(4) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C39 1.547(4) . ?
C36 C37 1.548(4) . ?
C36 C38 1.550(4) . ?
C39 C40 1.375(4) . ?
C39 C44 1.389(4) . ?
C40 C41 1.391(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.381(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.380(4) . ?
C42 C45 1.509(4) . ?
C43 C44 1.374(4) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C46 C47 1.500(4) . ?
C47 C52 1.377(4) . ?
C47 C48 1.381(4) . ?
C48 C49 1.379(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.375(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.371(4) . ?
C50 C53 1.547(4) . ?
C51 C52 1.388(4) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.537(6) . ?
C53 C56 1.549(4) . ?
C53 C55 1.571(6) . ?
C56 C61 1.386(4) . ?
C56 C57 1.391(5) . ?
C57 C58 1.378(4) . ?
C57 H57A 0.9300 . ?
C58 C59 1.391(4) . ?
C58 H58A 0.9300 . ?
C59 C60 1.390(4) . ?
C59 C62 1.499(4) . ?
C60 C61 1.378(4) . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9300 . ?
O18 H18A 0.8504 . ?
O18 H18B 0.8500 . ?
O19 H19B 0.8501 . ?
O19 H19C 0.8500 . ?
O20 H20C 0.8497 . ?
O20 H20D 0.8500 . ?
O21 O21 1.73(2) 2_886 ?
O21 H21C 0.8500 . ?
O21 H21D 0.8501 . ?
O22 H22A 0.8500 . ?
O22 H22B 0.8501 . ?

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
O5 Co1 O9 172.85(8) . . ?
O5 Co1 O13 97.34(9) . . ?
O9 Co1 O13 89.81(8) . . ?
O5 Co1 N1 90.01(9) . . ?
O9 Co1 N1 90.06(8) . . ?
O13 Co1 N1 90.55(9) . . ?
O5 Co1 N4 87.30(9) . 1_565 ?
O9 Co1 N4 85.56(8) . 1_565 ?
O13 Co1 N4 174.84(9) . 1_565 ?
N1 Co1 N4 87.17(8) . 1_565 ?
O5 Co1 N8 89.72(9) . 2_776 ?
O9 Co1 N8 89.45(8) . 2_776 ?
O13 Co1 N8 95.49(9) . 2_776 ?
N1 Co1 N8 173.93(9) . 2_776 ?
N4 Co1 N8 86.76(9) 1_565 2_776 ?
O11 Co2 O17 89.83(8) . . ?
O11 Co2 O15 90.82(10) . . ?
O17 Co2 O15 87.12(9) . . ?
O11 Co2 O16 177.86(11) . . ?
O17 Co2 O16 90.81(10) . . ?
O15 Co2 O16 91.25(11) . . ?
O11 Co2 O14 90.48(9) . . ?
O17 Co2 O14 179.66(9) . . ?
O15 Co2 O14 93.03(9) . . ?
O16 Co2 O14 88.88(11) . . ?
O11 Co2 N5 90.73(10) . . ?
O17 Co2 N5 87.19(9) . . ?
O15 Co2 N5 174.10(10) . . ?
O16 Co2 N5 87.27(11) . . ?
O14 Co2 N5 92.66(9) . . ?
C29 O5 Co1 143.5(2) . . ?
C46 O9 Co1 132.48(18) . . ?
C62 O11 Co2 129.5(2) . . ?
Co1 O13 H13C 109.1 . . ?
Co1 O13 H13D 109.1 . . ?
H13C O13 H13D 107.9 . . ?
Co2 O14 H14C 109.2 . . ?
Co2 O14 H14D 110.6 . . ?
H14C O14 H14D 109.6 . . ?
Co2 O15 H15C 112.8 . . ?
Co2 O15 H15D 112.3 . . ?
H15C O15 H15D 110.2 . . ?
Co2 O16 H16C 113.3 . . ?
Co2 O16 H16D 113.5 . . ?
H16C O16 H16D 110.9 . . ?
Co2 O17 H17C 110.7 . . ?
Co2 O17 H17D 110.6 . . ?
H17C O17 H17D 108.8 . . ?
C5 N1 C1 117.4(2) . . ?
C5 N1 Co1 122.63(18) . . ?
C1 N1 Co1 119.89(18) . . ?
C7 N2 C6 122.4(2) . . ?
C7 N2 H2A 118.8 . . ?
C6 N2 H2A 118.8 . . ?
C8 N3 C9 123.7(2) . . ?
C8 N3 H3A 118.2 . . ?
C9 N3 H3A 118.2 . . ?
C13 N4 C14 117.5(2) . . ?
C13 N4 Co1 122.31(18) . 1_545 ?
C14 N4 Co1 120.23(18) . 1_545 ?
C15 N5 C19 116.6(3) . . ?
C15 N5 Co2 121.1(2) . . ?
C19 N5 Co2 122.1(2) . . ?
C21 N6 C20 125.2(3) . . ?
C21 N6 H6A 117.4 . . ?
C20 N6 H6A 117.4 . . ?
C22 N7 C23 123.3(3) . . ?
C22 N7 H7A 118.3 . . ?
C23 N7 H7A 118.3 . . ?
C28 N8 C27 116.8(3) . . ?
C28 N8 Co1 125.51(19) . 2_776 ?
C27 N8 Co1 116.18(19) . 2_776 ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2B 120.4 . . ?
C3 C2 H2B 120.4 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C3 C4 C5 116.9(2) . . ?
C3 C4 C6 123.5(2) . . ?
C5 C4 C6 119.6(2) . . ?
N1 C5 C4 124.4(3) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
N2 C6 C4 111.7(2) . . ?
N2 C6 H6B 109.3 . . ?
C4 C6 H6B 109.3 . . ?
N2 C6 H6C 109.3 . . ?
C4 C6 H6C 109.3 . . ?
H6B C6 H6C 107.9 . . ?
O1 C7 N2 124.9(3) . . ?
O1 C7 C8 121.5(2) . . ?
N2 C7 C8 113.6(2) . . ?
O2 C8 N3 125.9(3) . . ?
O2 C8 C7 121.3(3) . . ?
N3 C8 C7 112.8(2) . . ?
N3 C9 C10 111.6(2) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C14 C10 C11 117.6(3) . . ?
C14 C10 C9 120.3(3) . . ?
C11 C10 C9 122.0(3) . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
N4 C13 C12 122.7(3) . . ?
N4 C13 H13B 118.7 . . ?
C12 C13 H13B 118.7 . . ?
N4 C14 C10 123.8(3) . . ?
N4 C14 H14B 118.1 . . ?
C10 C14 H14B 118.1 . . ?
N5 C15 C16 123.0(4) . . ?
N5 C15 H15B 118.5 . . ?
C16 C15 H15B 118.5 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16B 120.5 . . ?
C17 C16 H16B 120.5 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17B 120.2 . . ?
C18 C17 H17B 120.2 . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 C20 122.0(3) . . ?
C19 C18 C20 121.1(3) . . ?
N5 C19 C18 124.7(3) . . ?
N5 C19 H19A 117.6 . . ?
C18 C19 H19A 117.6 . . ?
N6 C20 C18 111.4(3) . . ?
N6 C20 H20A 109.3 . . ?
C18 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
C18 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O3 C21 N6 124.3(3) . . ?
O3 C21 C22 120.7(3) . . ?
N6 C21 C22 115.0(3) . . ?
O4 C22 N7 124.1(3) . . ?
O4 C22 C21 119.5(3) . . ?
N7 C22 C21 116.4(3) . . ?
N7 C23 C24 113.8(3) . . ?
N7 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N7 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C28 117.6(3) . . ?
C25 C24 C23 119.6(3) . . ?
C28 C24 C23 122.7(3) . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
N8 C27 C26 123.1(3) . . ?
N8 C27 H27A 118.5 . . ?
C26 C27 H27A 118.5 . . ?
N8 C28 C24 124.2(3) . . ?
N8 C28 H28A 117.9 . . ?
C24 C28 H28A 117.9 . . ?
O6 C29 O5 125.5(3) . . ?
O6 C29 C30 118.8(3) . . ?
O5 C29 C30 115.6(3) . . ?
C35 C30 C31 118.2(3) . . ?
C35 C30 C29 121.0(2) . . ?
C31 C30 C29 120.8(3) . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 118.2(3) . . ?
C34 C33 C36 123.9(3) . . ?
C32 C33 C36 117.7(2) . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C30 121.4(3) . . ?
C34 C35 H35A 119.3 . . ?
C30 C35 H35A 119.3 . . ?
C39 C36 C33 111.3(2) . . ?
C39 C36 C37 113.0(3) . . ?
C33 C36 C37 105.3(2) . . ?
C39 C36 C38 106.5(2) . . ?
C33 C36 C38 113.0(3) . . ?
C37 C36 C38 107.8(3) . . ?
F1 C37 F2 106.9(3) . . ?
F1 C37 F3 106.8(3) . . ?
F2 C37 F3 106.1(3) . . ?
F1 C37 C36 112.2(3) . . ?
F2 C37 C36 113.5(3) . . ?
F3 C37 C36 110.9(3) . . ?
F5 C38 F6 106.9(3) . . ?
F5 C38 F4 106.5(3) . . ?
F6 C38 F4 106.4(3) . . ?
F5 C38 C36 111.6(3) . . ?
F6 C38 C36 111.6(3) . . ?
F4 C38 C36 113.4(3) . . ?
C40 C39 C44 118.1(3) . . ?
C40 C39 C36 123.7(3) . . ?
C44 C39 C36 118.1(3) . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 118.4(3) . . ?
C43 C42 C45 121.3(3) . . ?
C41 C42 C45 120.3(3) . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C39 121.1(3) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
O8 C45 O7 124.1(3) . . ?
O8 C45 C42 117.3(3) . . ?
O7 C45 C42 118.6(3) . . ?
O10 C46 O9 124.5(3) . . ?
O10 C46 C47 118.7(2) . . ?
O9 C46 C47 116.7(2) . . ?
C52 C47 C48 117.9(3) . . ?
C52 C47 C46 121.5(3) . . ?
C48 C47 C46 120.6(2) . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C51 C50 C49 118.1(3) . . ?
C51 C50 C53 118.3(3) . . ?
C49 C50 C53 123.6(3) . . ?
C50 C51 C52 121.5(3) . . ?
C50 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C47 C52 C51 120.4(3) . . ?
C47 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C54 C53 C50 112.3(3) . . ?
C54 C53 C56 106.3(3) . . ?
C50 C53 C56 110.6(2) . . ?
C54 C53 C55 110.5(4) . . ?
C50 C53 C55 106.0(3) . . ?
C56 C53 C55 111.1(3) . . ?
F8 C54 F9 107.0(5) . . ?
F8 C54 F7 107.3(4) . . ?
F9 C54 F7 105.8(4) . . ?
F8 C54 C53 112.2(4) . . ?
F9 C54 C53 111.4(4) . . ?
F7 C54 C53 112.8(5) . . ?
F12 C55 F11 108.3(4) . . ?
F12 C55 F10 108.9(4) . . ?
F11 C55 F10 105.7(3) . . ?
F12 C55 C53 112.7(3) . . ?
F11 C55 C53 109.9(4) . . ?
F10 C55 C53 111.1(4) . . ?
C61 C56 C57 118.4(3) . . ?
C61 C56 C53 122.7(3) . . ?
C57 C56 C53 118.9(3) . . ?
C58 C57 C56 121.0(3) . . ?
C58 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C57 C58 C59 120.6(3) . . ?
C57 C58 H58A 119.7 . . ?
C59 C58 H58A 119.7 . . ?
C60 C59 C58 117.9(3) . . ?
C60 C59 C62 121.1(3) . . ?
C58 C59 C62 120.9(3) . . ?
C61 C60 C59 121.4(3) . . ?
C61 C60 H60A 119.3 . . ?
C59 C60 H60A 119.3 . . ?
C60 C61 C56 120.4(3) . . ?
C60 C61 H61A 119.8 . . ?
C56 C61 H61A 119.8 . . ?
O12 C62 O11 125.0(3) . . ?
O12 C62 C59 117.7(3) . . ?
O11 C62 C59 117.3(3) . . ?
H18A O18 H18B 108.8 . . ?
H19B O19 H19C 109.2 . . ?
H20C O20 H20D 109.5 . . ?
O21 O21 H21C 77.2 2_886 . ?
O21 O21 H21D 75.8 2_886 . ?
H21C O21 H21D 109.7 . . ?
H22A O22 H22B 109.5 . . ?

_refine_diff_density_max         0.903
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.061

