# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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 1884819'
loop_
_audit_author_name
_audit_author_address
'Pengyan Wu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2020-08-03 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            'C52 H28 Cl4 N2 O12'
_chemical_formula_weight         1014.56

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'
Cl Cl 0.1484 0.1585 '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                   7.8397(9)
_cell_length_b                   13.2138(16)
_cell_length_c                   22.211(3)
_cell_angle_alpha                89.955(3)
_cell_angle_beta                 89.125(3)
_cell_angle_gamma                75.659(3)
_cell_volume                     2229.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.61

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.337
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   SABADS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55567
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7854
_reflns_number_gt                5223
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0815P)²+4.6820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7854
_refine_ls_number_parameters     639
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1748
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_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
Cl4 Cl -0.56162(18) -0.68502(10) 0.33257(6) 0.0352(4) Uani 1 1 d . . . . .
Cl3 Cl -0.4806(2) -0.14607(10) -0.00182(5) 0.0367(4) Uani 1 1 d . . . . .
O6 O -0.4024(4) -0.2993(2) 0.24550(13) 0.0229(8) Uani 1 1 d . . . . .
O7 O -0.3608(4) -0.0474(2) 0.09886(14) 0.0282(8) Uani 1 1 d . . . . .
H7A H -0.260228 -0.060966 0.082626 0.042 Uiso 1 1 calc R U . . .
O9 O -0.3869(4) -0.5086(2) 0.12334(13) 0.0173(7) Uani 1 1 d . . . . .
O10 O -0.3714(4) -0.6271(3) 0.05061(15) 0.0328(9) Uani 1 1 d . . . . .
C23 C -0.5076(6) -0.2852(3) 0.08517(19) 0.0165(10) Uani 1 1 d . . . . .
H23A H -0.551183 -0.321977 0.054658 0.020 Uiso 1 1 calc R U . . .
C34 C -0.6910(5) -0.4464(3) 0.13142(18) 0.0141(10) Uani 1 1 d . . . . .
C25 C -0.4004(6) -0.1366(3) 0.1154(2) 0.0181(10) Uani 1 1 d . . . . .
C33 C -0.5057(6) -0.4543(3) 0.2228(2) 0.0170(10) Uani 1 1 d . . . . .
C31 C -0.5223(6) -0.5695(4) 0.3055(2) 0.0229(11) Uani 1 1 d . . . . .
C35 C -0.6522(6) -0.5269(3) 0.09014(19) 0.0159(10) Uani 1 1 d . . . . .
C21 C -0.5244(6) -0.4285(3) 0.15716(19) 0.0150(10) Uani 1 1 d . . . . .
C28 C -0.4444(6) -0.3908(3) 0.2628(2) 0.0180(10) Uani 1 1 d . . . . .
C24 C -0.4627(6) -0.1943(3) 0.07108(19) 0.0190(10) Uani 1 1 d . . . . .
C32 C -0.5438(5) -0.5439(3) 0.2462(2) 0.0176(10) Uani 1 1 d . . . . .
H32A H -0.586201 -0.588755 0.220072 0.021 Uiso 1 1 calc R U . . .
C27 C -0.4253(6) -0.2683(3) 0.18655(19) 0.0161(10) Uani 1 1 d . . . . .
C26 C -0.3820(6) -0.1759(3) 0.1724(2) 0.0196(11) Uani 1 1 d . . . . .
H26A H -0.338646 -0.138942 0.202873 0.023 Uiso 1 1 calc R U . . .
C22 C -0.4905(5) -0.3245(3) 0.14321(19) 0.0148(10) Uani 1 1 d . . . . .
C40 C -0.4607(6) -0.5628(3) 0.0835(2) 0.0175(10) Uani 1 1 d . . . . .
C29 C -0.4256(6) -0.4144(4) 0.3234(2) 0.0228(11) Uani 1 1 d . . . . .
H29A H -0.385306 -0.368999 0.349766 0.027 Uiso 1 1 calc R U . . .
C39 C -0.8642(6) -0.3967(4) 0.1446(2) 0.0214(11) Uani 1 1 d . . . . .
H39A H -0.892600 -0.339696 0.172081 0.026 Uiso 1 1 calc R U . . .
C30 C -0.4649(6) -0.5033(4) 0.3459(2) 0.0235(11) Uani 1 1 d . . . . .
C37 C -0.9557(7) -0.5149(4) 0.0773(2) 0.0316(13) Uani 1 1 d . . . . .
H37A H -1.048394 -0.538869 0.059802 0.038 Uiso 1 1 calc R U . . .
C38 C -0.9953(6) -0.4321(4) 0.1167(2) 0.0292(13) Uani 1 1 d . . . . .
H38A H -1.115173 -0.398432 0.125019 0.035 Uiso 1 1 calc R U . . .
C36 C -0.7849(6) -0.5633(4) 0.0627(2) 0.0254(12) Uani 1 1 d . . . . .
H36A H -0.757368 -0.619781 0.034856 0.030 Uiso 1 1 calc R U . . .
O8 O -0.4503(5) -0.5306(3) 0.40429(14) 0.0358(9) Uani 1 1 d . . . . .
N1 N 0.0173(5) 0.4632(3) 0.33689(17) 0.0222(9) Uani 1 1 d . . . . .
N2 N -0.2723(5) 0.0758(3) 0.17577(17) 0.0227(9) Uani 1 1 d . . . . .
C50 C -0.1998(6) 0.2404(3) 0.1785(2) 0.0194(11) Uani 1 1 d . . . . .
H50A H -0.190668 0.301422 0.157307 0.023 Uiso 1 1 calc R U . . .
C49 C -0.2569(6) 0.1627(4) 0.1502(2) 0.0205(11) Uani 1 1 d . . . . .
H49A H -0.287533 0.172649 0.109004 0.025 Uiso 1 1 calc R U . . .
C44 C -0.0262(6) 0.3831(4) 0.3646(2) 0.0233(11) Uani 1 1 d . . . . .
H44A H -0.019410 0.380082 0.407261 0.028 Uiso 1 1 calc R U . . .
C45 C -0.0801(6) 0.3048(3) 0.33554(19) 0.0159(10) Uani 1 1 d . . . . .
H45A H -0.108308 0.249485 0.357690 0.019 Uiso 1 1 calc R U . . .
C42 C -0.0451(6) 0.3898(4) 0.2430(2) 0.0245(11) Uani 1 1 d . . . . .
H42A H -0.047955 0.394372 0.200316 0.029 Uiso 1 1 calc R U . . .
C41 C -0.0925(6) 0.3081(3) 0.2727(2) 0.0178(10) Uani 1 1 d . . . . .
C48 C -0.2286(6) 0.0628(4) 0.2333(2) 0.0249(11) Uani 1 1 d . . . . .
H48A H -0.238193 0.000358 0.252782 0.030 Uiso 1 1 calc R U . . .
C46 C -0.1558(5) 0.2275(3) 0.2388(2) 0.0165(10) Uani 1 1 d . . . . .
C47 C -0.1701(6) 0.1358(4) 0.2662(2) 0.0228(11) Uani 1 1 d . . . . .
H47A H -0.139794 0.123244 0.307248 0.027 Uiso 1 1 calc R U . . .
C43 C 0.0064(6) 0.4645(4) 0.2771(2) 0.0270(12) Uani 1 1 d . . . . .
H43A H 0.036191 0.520811 0.256360 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl -0.26423(19) 1.30864(10) 0.49065(5) 0.0351(4) Uani 1 1 d . . . . .
Cl2 Cl -0.28169(17) 0.80701(10) 0.84884(6) 0.0310(3) Uani 1 1 d . . . . .
O1 O -0.1542(4) 1.1871(2) 0.74218(13) 0.0245(8) Uani 1 1 d . . . . .
C12 C -0.2909(6) 0.9424(4) 0.7567(2) 0.0212(11) Uani 1 1 d . . . . .
H12A H -0.338244 0.895383 0.733785 0.025 Uiso 1 1 calc R U . . .
O2 O -0.1265(4) 1.4214(2) 0.58453(14) 0.0274(8) Uani 1 1 d . . . . .
H2A H -0.184730 1.441137 0.553382 0.041 Uiso 1 1 calc R U . . .
O4 O -0.1514(4) 0.9618(2) 0.63101(14) 0.0232(8) Uani 1 1 d . . . . .
C3 C -0.2700(6) 1.1812(3) 0.5841(2) 0.0215(11) Uani 1 1 d . . . . .
H3A H -0.314715 1.140391 0.556019 0.026 Uiso 1 1 calc R U . . .
C4 C -0.2295(6) 1.2706(3) 0.5652(2) 0.0200(11) Uani 1 1 d . . . . .
O3 O -0.1535(4) 0.9682(3) 0.90983(14) 0.0301(8) Uani 1 1 d . . . . .
C7 C -0.1811(6) 1.2103(3) 0.6825(2) 0.0179(10) Uani 1 1 d . . . . .
C2 C -0.2476(6) 1.1483(3) 0.6433(2) 0.0174(10) Uani 1 1 d . . . . .
C5 C -0.1623(6) 1.3331(3) 0.6050(2) 0.0220(11) Uani 1 1 d . . . . .
O5 O -0.1468(5) 0.8371(3) 0.56246(17) 0.0463(11) Uani 1 1 d . . . . .
C8 C -0.1937(6) 1.0978(3) 0.7642(2) 0.0181(10) Uani 1 1 d . . . . .
C11 C -0.2541(6) 0.9215(3) 0.8164(2) 0.0203(11) Uani 1 1 d . . . . .
C13 C -0.2604(6) 1.0307(3) 0.7293(2) 0.0177(10) Uani 1 1 d . . . . .
C1 C -0.2848(6) 1.0477(3) 0.6627(2) 0.0196(11) Uani 1 1 d . . . . .
C6 C -0.1378(6) 1.3009(4) 0.6633(2) 0.0215(11) Uani 1 1 d . . . . .
H6A H -0.090429 1.340922 0.691085 0.026 Uiso 1 1 calc R U . . .
C10 C -0.1887(6) 0.9909(4) 0.8512(2) 0.0225(11) Uani 1 1 d . . . . .
C9 C -0.1593(6) 1.0794(4) 0.8246(2) 0.0220(11) Uani 1 1 d . . . . .
H9A H -0.115626 1.127675 0.847765 0.026 Uiso 1 1 calc R U . . .
C14 C -0.4538(6) 1.0315(4) 0.6377(2) 0.0196(11) Uani 1 1 d . . . . .
C20 C -0.2293(7) 0.9062(4) 0.5939(2) 0.0271(12) Uani 1 1 d . . . . .
C15 C -0.4221(6) 0.9487(4) 0.5989(2) 0.0225(11) Uani 1 1 d . . . . .
C19 C -0.6238(6) 1.0908(4) 0.6473(2) 0.0303(12) Uani 1 1 d . . . . .
H19A H -0.647565 1.149531 0.673524 0.036 Uiso 1 1 calc R U . . .
C18 C -0.7585(7) 1.0621(4) 0.6174(2) 0.0362(14) Uani 1 1 d . . . . .
H18A H -0.876468 1.101793 0.622931 0.043 Uiso 1 1 calc R U . . .
C17 C -0.7226(7) 0.9761(4) 0.5795(2) 0.0379(14) Uani 1 1 d . . . . .
H17A H -0.817793 0.957422 0.560174 0.045 Uiso 1 1 calc R U . . .
C16 C -0.5557(7) 0.9173(4) 0.5688(2) 0.0308(13) Uani 1 1 d . . . . .
H16A H -0.531701 0.858596 0.542477 0.037 Uiso 1 1 calc R U . . .
O11 O -0.2594(6) -0.4485(3) 0.47514(19) 0.0579(12) Uani 1 1 d D . . . .
O12 O 0.0187(5) 1.1012(4) 0.95545(19) 0.0532(12) Uani 1 1 d D . . . .
C51 C -0.2653(9) -0.3478(5) 0.4921(3) 0.0553(18) Uani 1 1 d D . . . .
C52 C -0.0329(9) 1.1991(5) 0.9902(3) 0.0564(18) Uani 1 1 d D . . . .
H11A H -0.31(4) -0.463(2) 0.444(9) 1.1(5) Uiso 1 1 d D . . . .
H12B H -0.065(7) 1.073(9) 0.950(8) 0.53(17) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl4 C31 1.735(5) . ?
Cl3 C24 1.734(4) . ?
O6 C27 1.373(5) . ?
O6 C28 1.383(5) . ?
O7 C25 1.342(5) . ?
O9 C40 1.361(5) . ?
O9 C21 1.503(5) . ?
O10 C40 1.198(5) . ?
C23 C24 1.367(6) . ?
C23 C22 1.385(6) . ?
C34 C35 1.377(6) . ?
C34 C39 1.381(6) . ?
C34 C21 1.505(6) . ?
C25 C26 1.362(6) . ?
C25 C24 1.411(6) . ?
C33 C32 1.390(6) . ?
C33 C28 1.392(6) . ?
C33 C21 1.498(6) . ?
C31 C32 1.362(6) . ?
C31 C30 1.407(7) . ?
C35 C36 1.398(6) . ?
C35 C40 1.463(6) . ?
C21 C22 1.494(6) . ?
C28 C29 1.384(6) . ?
C27 C26 1.381(6) . ?
C27 C22 1.394(6) . ?
C29 C30 1.377(6) . ?
C39 C38 1.385(7) . ?
C30 O8 1.345(5) . ?
C37 C36 1.367(7) . ?
C37 C38 1.373(7) . ?
N1 C43 1.331(6) . ?
N1 C44 1.337(6) . ?
N2 C49 1.312(6) . ?
N2 C48 1.329(6) . ?
C50 C49 1.373(6) . ?
C50 C46 1.388(6) . ?
C44 C45 1.375(6) . ?
C45 C41 1.402(6) . ?
C42 C43 1.386(6) . ?
C42 C41 1.388(6) . ?
C41 C46 1.491(6) . ?
C48 C47 1.380(6) . ?
C46 C47 1.383(6) . ?
Cl1 C4 1.735(5) . ?
Cl2 C11 1.735(4) . ?
O1 C7 1.367(5) . ?
O1 C8 1.380(5) . ?
C12 C11 1.374(6) . ?
C12 C13 1.387(6) . ?
O2 C5 1.343(5) . ?
O4 C20 1.353(6) . ?
O4 C1 1.505(5) . ?
C3 C4 1.362(6) . ?
C3 C2 1.386(6) . ?
C4 C5 1.404(6) . ?
O3 C10 1.353(5) . ?
C7 C6 1.388(6) . ?
C7 C2 1.389(6) . ?
C2 C1 1.491(6) . ?
C5 C6 1.365(6) . ?
O5 C20 1.197(6) . ?
C8 C13 1.380(6) . ?
C8 C9 1.382(6) . ?
C11 C10 1.395(7) . ?
C13 C1 1.504(6) . ?
C1 C14 1.508(6) . ?
C10 C9 1.378(6) . ?
C14 C15 1.364(6) . ?
C14 C19 1.382(7) . ?
C20 C15 1.479(7) . ?
C15 C16 1.399(7) . ?
C19 C18 1.386(7) . ?
C18 C17 1.383(7) . ?
C17 C16 1.364(7) . ?
O11 C51 1.373(7) . ?
O12 C52 1.472(7) . ?

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
C27 O6 C28 118.7(3) . . ?
C40 O9 C21 111.6(3) . . ?
C24 C23 C22 121.1(4) . . ?
C35 C34 C39 120.1(4) . . ?
C35 C34 C21 110.4(4) . . ?
C39 C34 C21 129.5(4) . . ?
O7 C25 C26 124.0(4) . . ?
O7 C25 C24 118.1(4) . . ?
C26 C25 C24 117.9(4) . . ?
C32 C33 C28 117.0(4) . . ?
C32 C33 C21 121.7(4) . . ?
C28 C33 C21 121.3(4) . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 Cl4 120.8(4) . . ?
C30 C31 Cl4 118.7(4) . . ?
C34 C35 C36 121.5(4) . . ?
C34 C35 C40 108.7(4) . . ?
C36 C35 C40 129.9(4) . . ?
C22 C21 C33 112.2(4) . . ?
C22 C21 O9 106.7(3) . . ?
C33 C21 O9 107.7(3) . . ?
C22 C21 C34 115.1(4) . . ?
C33 C21 C34 112.8(3) . . ?
O9 C21 C34 101.3(3) . . ?
O6 C28 C29 115.4(4) . . ?
O6 C28 C33 122.9(4) . . ?
C29 C28 C33 121.7(4) . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 Cl3 121.2(3) . . ?
C25 C24 Cl3 117.8(3) . . ?
C31 C32 C33 122.0(4) . . ?
O6 C27 C26 115.8(4) . . ?
O6 C27 C22 123.0(4) . . ?
C26 C27 C22 121.2(4) . . ?
C25 C26 C27 121.2(4) . . ?
C23 C22 C27 117.6(4) . . ?
C23 C22 C21 120.8(4) . . ?
C27 C22 C21 121.3(4) . . ?
O10 C40 O9 121.2(4) . . ?
O10 C40 C35 130.8(4) . . ?
O9 C40 C35 108.0(4) . . ?
C30 C29 C28 120.5(4) . . ?
C34 C39 C38 118.2(5) . . ?
O8 C30 C29 123.5(4) . . ?
O8 C30 C31 118.2(4) . . ?
C29 C30 C31 118.3(4) . . ?
C36 C37 C38 121.1(5) . . ?
C37 C38 C39 121.3(5) . . ?
C37 C36 C35 117.7(5) . . ?
C43 N1 C44 115.9(4) . . ?
C49 N2 C48 116.9(4) . . ?
C49 C50 C46 118.2(4) . . ?
N2 C49 C50 124.9(4) . . ?
N1 C44 C45 124.4(4) . . ?
C44 C45 C41 118.8(4) . . ?
C43 C42 C41 118.4(4) . . ?
C42 C41 C45 117.6(4) . . ?
C42 C41 C46 121.1(4) . . ?
C45 C41 C46 121.3(4) . . ?
N2 C48 C47 123.1(4) . . ?
C47 C46 C50 117.5(4) . . ?
C47 C46 C41 121.0(4) . . ?
C50 C46 C41 121.5(4) . . ?
C48 C47 C46 119.4(4) . . ?
N1 C43 C42 124.8(4) . . ?
C7 O1 C8 118.5(3) . . ?
C11 C12 C13 121.3(4) . . ?
C20 O4 C1 111.6(3) . . ?
C4 C3 C2 121.5(4) . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 Cl1 119.2(3) . . ?
C5 C4 Cl1 119.5(3) . . ?
O1 C7 C6 115.5(4) . . ?
O1 C7 C2 122.8(4) . . ?
C6 C7 C2 121.7(4) . . ?
C3 C2 C7 117.0(4) . . ?
C3 C2 C1 120.8(4) . . ?
C7 C2 C1 122.1(4) . . ?
O2 C5 C6 123.0(4) . . ?
O2 C5 C4 119.2(4) . . ?
C6 C5 C4 117.8(4) . . ?
O1 C8 C13 123.4(4) . . ?
O1 C8 C9 114.6(4) . . ?
C13 C8 C9 121.9(4) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 Cl2 120.6(4) . . ?
C10 C11 Cl2 119.1(3) . . ?
C8 C13 C12 117.7(4) . . ?
C8 C13 C1 121.3(4) . . ?
C12 C13 C1 120.9(4) . . ?
C2 C1 C13 111.6(4) . . ?
C2 C1 O4 106.8(3) . . ?
C13 C1 O4 107.4(3) . . ?
C2 C1 C14 113.0(4) . . ?
C13 C1 C14 116.0(4) . . ?
O4 C1 C14 100.9(3) . . ?
C5 C6 C7 120.8(4) . . ?
O3 C10 C9 122.0(4) . . ?
O3 C10 C11 118.9(4) . . ?
C9 C10 C11 119.0(4) . . ?
C10 C9 C8 119.8(4) . . ?
C15 C14 C19 120.1(4) . . ?
C15 C14 C1 111.2(4) . . ?
C19 C14 C1 128.6(4) . . ?
O5 C20 O4 122.6(5) . . ?
O5 C20 C15 129.2(5) . . ?
O4 C20 C15 108.2(4) . . ?
C14 C15 C16 123.1(5) . . ?
C14 C15 C20 108.0(4) . . ?
C16 C15 C20 128.9(5) . . ?
C14 C19 C18 118.0(5) . . ?
C17 C18 C19 120.6(5) . . ?
C16 C17 C18 122.4(5) . . ?
C17 C16 C15 115.8(5) . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1884820'
loop_
_audit_author_name
_audit_author_address
'Pengyan Wu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2020-08-03 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            'C30 H17 Cl2 Co0.50 N2 O5.50'
_chemical_formula_weight         593.82

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'
Cl Cl 0.1484 0.1585 '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      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                   23.022(3)
_cell_length_b                   11.4407(14)
_cell_length_c                   22.436(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.889(2)
_cell_angle_gamma                90
_cell_volume                     5710.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6381
_cell_measurement_theta_min      2.309
_cell_measurement_theta_max      27.369

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14503
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5016
_reflns_number_gt                3943
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.1034P)²+11.1233P] 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         5016
_refine_ls_number_parameters     368
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1668
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Co1 Co 0.000000 0.43837(5) 0.250000 0.0167(2) Uani 1 2 d S T P . .
Cl1 Cl -0.38185(6) 0.15969(11) 0.08068(5) 0.0572(4) Uani 1 1 d . . . . .
Cl2 Cl -0.10706(5) 0.88119(10) 0.09828(5) 0.0506(3) Uani 1 1 d . . . . .
O5 O -0.09368(10) 0.44836(19) 0.23772(10) 0.0239(5) Uani 1 1 d . . . . .
O2 O -0.25020(11) 0.4924(2) -0.03272(10) 0.0308(6) Uani 1 1 d . . . . .
N1 N -0.00711(12) 0.4471(2) 0.15396(12) 0.0205(6) Uani 1 1 d . . . . .
C7 C -0.14303(15) 0.4359(3) 0.19797(14) 0.0217(7) Uani 1 1 d . . . . .
O4 O -0.15236(11) 0.3710(2) 0.15132(11) 0.0307(6) Uani 1 1 d . . . . .
O1 O -0.37334(13) 0.1583(2) -0.04519(12) 0.0426(7) Uani 1 1 d . . . . .
H1A H -0.364238 0.150973 -0.078935 0.064 Uiso 1 1 calc R U . . .
O3 O -0.12580(12) 0.8144(3) -0.03180(13) 0.0447(7) Uani 1 1 d . . . . .
C19 C -0.17839(15) 0.6948(3) 0.09347(17) 0.0289(8) Uani 1 1 d . . . . .
H19A H -0.174837 0.709300 0.135944 0.035 Uiso 1 1 calc R U . . .
C8 C -0.24348(14) 0.5219(3) 0.09321(15) 0.0248(8) Uani 1 1 d . . . . .
C15 C -0.21698(15) 0.5820(3) -0.00084(16) 0.0268(8) Uani 1 1 d . . . . .
C16 C -0.18886(16) 0.6532(3) -0.03294(17) 0.0303(8) Uani 1 1 d . . . . .
H16A H -0.192917 0.638719 -0.075512 0.036 Uiso 1 1 calc R U . . .
C18 C -0.15018(16) 0.7657(3) 0.06175(18) 0.0320(8) Uani 1 1 d . . . . .
C20 C -0.21372(15) 0.5975(3) 0.06370(15) 0.0248(7) Uani 1 1 d . . . . .
C23 C -0.00182(14) 0.4876(3) 0.03196(14) 0.0212(7) Uani 1 1 d . . . . .
C24 C -0.03554(16) 0.5578(3) 0.06029(15) 0.0275(8) Uani 1 1 d . . . . .
H24A H -0.057284 0.622041 0.038587 0.033 Uiso 1 1 calc R U . . .
C9 C -0.27877(15) 0.4296(3) 0.05864(16) 0.0261(8) Uani 1 1 d . . . . .
C25 C -0.03774(16) 0.5349(3) 0.12012(15) 0.0261(8) Uani 1 1 d . . . . .
H25A H -0.062036 0.583438 0.138196 0.031 Uiso 1 1 calc R U . . .
C2 C -0.19565(15) 0.5027(3) 0.20902(16) 0.0266(8) Uani 1 1 d . . . . .
C11 C -0.34249(17) 0.2606(3) 0.04859(16) 0.0341(9) Uani 1 1 d . . . . .
C17 C -0.15321(16) 0.7496(3) -0.00373(18) 0.0328(9) Uani 1 1 d . . . . .
C10 C -0.31073(16) 0.3471(3) 0.08436(16) 0.0313(9) Uani 1 1 d . . . . .
H10A H -0.310147 0.351733 0.126787 0.038 Uiso 1 1 calc R U . . .
C13 C -0.31222(16) 0.3296(3) -0.04007(16) 0.0294(8) Uani 1 1 d . . . . .
H13A H -0.313080 0.324878 -0.082559 0.035 Uiso 1 1 calc R U . . .
C14 C -0.28041(15) 0.4172(3) -0.00387(16) 0.0263(8) Uani 1 1 d . . . . .
C1 C -0.24321(15) 0.5405(3) 0.15986(16) 0.0267(8) Uani 1 1 d . . . . .
C6 C -0.29048(18) 0.6044(4) 0.17185(19) 0.0419(10) Uani 1 1 d . . . . .
H6A H -0.322093 0.631704 0.138684 0.050 Uiso 1 1 calc R U . . .
C12 C -0.34307(16) 0.2482(3) -0.01393(17) 0.0318(8) Uani 1 1 d . . . . .
C3 C -0.19710(18) 0.5295(4) 0.26902(17) 0.0400(10) Uani 1 1 d . . . . .
H3A H -0.164738 0.506325 0.302513 0.048 Uiso 1 1 calc R U . . .
C22 C 0.02802(19) 0.3952(3) 0.06606(16) 0.0354(9) Uani 1 1 d . . . . .
H22A H 0.050812 0.342772 0.048228 0.042 Uiso 1 1 calc R U . . .
C21 C 0.02475(18) 0.3788(3) 0.12610(16) 0.0326(9) Uani 1 1 d . . . . .
H21A H 0.046393 0.315452 0.148762 0.039 Uiso 1 1 calc R U . . .
C5 C -0.2913(2) 0.6281(5) 0.2322(2) 0.0533(13) Uani 1 1 d . . . . .
H5A H -0.323851 0.670960 0.240258 0.064 Uiso 1 1 calc R U . . .
C4 C -0.2454(2) 0.5900(5) 0.2805(2) 0.0552(13) Uani 1 1 d . . . . .
H4A H -0.246767 0.605076 0.321746 0.066 Uiso 1 1 calc R U . . .
N2 N 0.000000 0.2503(3) 0.250000 0.0210(8) Uani 1 2 d S T P . .
N3 N 0.000000 -0.3690(3) 0.250000 0.0234(9) Uani 1 2 d S T P . .
C29 C 0.000000 -0.1245(4) 0.250000 0.0265(11) Uani 1 2 d S T P . .
C28 C 0.000000 0.0062(4) 0.250000 0.0286(11) Uani 1 2 d S T P . .
C26 C -0.04986(16) 0.1883(3) 0.22557(17) 0.0292(8) Uani 1 1 d . . . . .
H26A H -0.085722 0.229650 0.207003 0.035 Uiso 1 1 calc R U . . .
C31 C -0.04280(16) -0.3073(3) 0.26688(17) 0.0292(8) Uani 1 1 d . . . . .
H31A H -0.073581 -0.348710 0.279157 0.035 Uiso 1 1 calc R U . . .
C30 C -0.04420(17) -0.1869(3) 0.26726(18) 0.0337(9) Uani 1 1 d . . . . .
H30A H -0.075529 -0.147092 0.279384 0.040 Uiso 1 1 calc R U . . .
C27 C -0.05200(17) 0.0689(3) 0.22586(18) 0.0335(9) Uani 1 1 d . . . . .
H27A H -0.088967 0.029398 0.209592 0.040 Uiso 1 1 calc R U . . .
O1W O -0.0362(9) 0.9378(15) -0.1013(8) 0.190(7) Uani 0.5 1 d . 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
Co1 O5 2.106(2) . ?
Co1 O5 2.106(2) 2 ?
Co1 N1 2.121(3) . ?
Co1 N1 2.121(3) 2 ?
Co1 N2 2.151(4) . ?
Co1 N3 2.204(4) 1_565 ?
Cl1 C11 1.734(4) . ?
Cl2 C18 1.728(4) . ?
O5 C7 1.259(4) . ?
O2 C15 1.366(4) . ?
O2 C14 1.369(4) . ?
N1 C21 1.332(4) . ?
N1 C25 1.344(4) . ?
C7 O4 1.255(4) . ?
C7 C2 1.506(5) . ?
O1 C12 1.335(4) . ?
O3 C17 1.244(5) . ?
C19 C18 1.351(5) . ?
C19 C20 1.438(5) . ?
C8 C20 1.374(5) . ?
C8 C9 1.433(5) . ?
C8 C1 1.509(5) . ?
C15 C16 1.357(5) . ?
C15 C20 1.441(5) . ?
C16 C17 1.430(5) . ?
C18 C17 1.464(6) . ?
C23 C24 1.380(5) . ?
C23 C22 1.380(5) . ?
C23 C23 1.485(6) 5_565 ?
C24 C25 1.381(5) . ?
C9 C14 1.400(5) . ?
C9 C10 1.409(5) . ?
C2 C3 1.389(5) . ?
C2 C1 1.408(5) . ?
C11 C10 1.362(5) . ?
C11 C12 1.406(5) . ?
C13 C14 1.376(5) . ?
C13 C12 1.389(5) . ?
C1 C6 1.393(5) . ?
C6 C5 1.386(6) . ?
C3 C4 1.389(6) . ?
C22 C21 1.381(5) . ?
C5 C4 1.376(7) . ?
N2 C26 1.341(4) 2 ?
N2 C26 1.341(4) . ?
N3 C31 1.343(4) 2 ?
N3 C31 1.343(4) . ?
C29 C30 1.378(4) 2 ?
C29 C30 1.378(4) . ?
C29 C28 1.495(7) . ?
C28 C27 1.382(4) . ?
C28 C27 1.382(4) 2 ?
C26 C27 1.366(5) . ?
C31 C30 1.378(5) . ?

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 O5 173.78(12) . 2 ?
O5 Co1 N1 93.18(9) . . ?
O5 Co1 N1 86.53(9) 2 . ?
O5 Co1 N1 86.53(9) . 2 ?
O5 Co1 N1 93.17(9) 2 2 ?
N1 Co1 N1 174.58(14) . 2 ?
O5 Co1 N2 93.11(6) . . ?
O5 Co1 N2 93.11(6) 2 . ?
N1 Co1 N2 92.71(7) . . ?
N1 Co1 N2 92.71(7) 2 . ?
O5 Co1 N3 86.89(6) . 1_565 ?
O5 Co1 N3 86.89(6) 2 1_565 ?
N1 Co1 N3 87.29(7) . 1_565 ?
N1 Co1 N3 87.29(7) 2 1_565 ?
N2 Co1 N3 180.0 . 1_565 ?
C7 O5 Co1 142.5(2) . . ?
C15 O2 C14 120.6(3) . . ?
C21 N1 C25 116.4(3) . . ?
C21 N1 Co1 122.7(2) . . ?
C25 N1 Co1 120.1(2) . . ?
O4 C7 O5 126.0(3) . . ?
O4 C7 C2 117.7(3) . . ?
O5 C7 C2 116.3(3) . . ?
C18 C19 C20 120.8(3) . . ?
C20 C8 C9 119.1(3) . . ?
C20 C8 C1 120.9(3) . . ?
C9 C8 C1 119.8(3) . . ?
C16 C15 O2 116.9(3) . . ?
C16 C15 C20 123.4(3) . . ?
O2 C15 C20 119.8(3) . . ?
C15 C16 C17 121.1(3) . . ?
C19 C18 C17 123.2(3) . . ?
C19 C18 Cl2 120.3(3) . . ?
C17 C18 Cl2 116.5(3) . . ?
C8 C20 C19 123.8(3) . . ?
C8 C20 C15 120.2(3) . . ?
C19 C20 C15 116.1(3) . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 C23 120.7(4) . 5_565 ?
C22 C23 C23 122.6(4) . 5_565 ?
C23 C24 C25 120.2(3) . . ?
C14 C9 C10 117.4(3) . . ?
C14 C9 C8 118.8(3) . . ?
C10 C9 C8 123.7(3) . . ?
N1 C25 C24 123.1(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 119.5(3) . . ?
C1 C2 C7 121.6(3) . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 Cl1 119.8(3) . . ?
C12 C11 Cl1 118.4(3) . . ?
O3 C17 C16 122.3(4) . . ?
O3 C17 C18 122.2(3) . . ?
C16 C17 C18 115.5(3) . . ?
C11 C10 C9 120.2(3) . . ?
C14 C13 C12 119.4(3) . . ?
O2 C14 C13 115.9(3) . . ?
O2 C14 C9 121.5(3) . . ?
C13 C14 C9 122.6(3) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 C8 117.4(3) . . ?
C2 C1 C8 122.5(3) . . ?
C5 C6 C1 120.0(4) . . ?
O1 C12 C13 123.3(3) . . ?
O1 C12 C11 118.1(3) . . ?
C13 C12 C11 118.6(3) . . ?
C2 C3 C4 120.6(4) . . ?
C21 C22 C23 120.0(3) . . ?
N1 C21 C22 123.6(3) . . ?
C4 C5 C6 120.4(4) . . ?
C5 C4 C3 120.1(4) . . ?
C26 N2 C26 116.1(4) 2 . ?
C26 N2 Co1 122.0(2) 2 . ?
C26 N2 Co1 122.0(2) . . ?
C31 N3 C31 116.6(4) 2 . ?
C31 N3 Co1 121.7(2) 2 1_545 ?
C31 N3 Co1 121.7(2) . 1_545 ?
C30 C29 C30 117.6(4) 2 . ?
C30 C29 C28 121.2(2) 2 . ?
C30 C29 C28 121.2(2) . . ?
C27 C28 C27 117.4(5) . 2 ?
C27 C28 C29 121.3(2) . . ?
C27 C28 C29 121.3(2) 2 . ?
N2 C26 C27 123.7(3) . . ?
N3 C31 C30 123.2(3) . . ?
C31 C30 C29 119.8(4) . . ?
C26 C27 C28 119.5(4) . . ?

_refine_diff_density_max         1.485
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.106



