#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714980
loop_
_publ_author_name
'Das, Namisha'
'Bora, Bidisha'
'Upadhyay, Aarti'
'Das, Dhananjay'
'Bera, Arpan'
'Goswami, Tridib K.'
_publ_section_title
;
 Cu(II) flavonoids as potential photochemotherapeutic agents.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3316
_journal_page_last               3329
_journal_paper_doi               10.1039/d3dt02663a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H16 Cu F N2 O3, Cl O4'
_chemical_formula_sum            'C27 H16 Cl Cu F N2 O7'
_chemical_formula_weight         598.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-31 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.001(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1620(3)
_cell_length_b                   26.0801(6)
_cell_length_c                   13.5797(4)
_cell_measurement_reflns_used    19544
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9880
_cell_measurement_theta_min      1.7920
_cell_volume                     4650.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       plate
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1088P)²+7.7278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8246
_reflns_number_total             10112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02663a2.cif
_cod_data_source_block           am_tkg1_auto
_cod_depositor_comments
;
Adding full bibliography for 7714980--7714982.cif.

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H32 Cl2 Cu2 F2 N4 O14'
_cod_original_formula_weight         1196.81
_cod_original_formula_moiety         'C54 H32 Cu2 F2 N4 O6, 2(Cl O4)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714980
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.906
_exptl_absorpt_special_details
'Absorption correction using spherical harmonics'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33548(3) 0.10445(2) 0.52393(3) 0.02009(14) Uani 1 1 d . . . . .
Cu2 Cu 0.12998(3) 0.02991(2) 0.49348(3) 0.02070(14) Uani 1 1 d . . . . .
Cl1 Cl 0.77023(10) 0.06893(4) 0.12573(8) 0.0443(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22176(12) 0.21084(5) 0.13532(9) 0.0564(4) Uani 1 1 d . . . . .
F1 F 0.4260(2) -0.20309(9) 0.6795(2) 0.0446(6) Uani 1 1 d . . . . .
F2 F 0.0490(2) 0.33678(9) 0.3383(2) 0.0501(7) Uani 1 1 d . . . . .
O1 O 0.3423(2) 0.03094(9) 0.52728(19) 0.0241(5) Uani 1 1 d . . . . .
O2 O 0.35852(19) 0.09832(9) 0.38515(18) 0.0220(5) Uani 1 1 d . . . . .
O3 O 0.41526(19) -0.05063(9) 0.32772(19) 0.0253(5) Uani 1 1 d . . . . .
O4 O 0.1274(2) 0.10336(9) 0.49259(19) 0.0252(5) Uani 1 1 d . . . . .
O5 O 0.10326(19) 0.03550(9) 0.63173(19) 0.0243(5) Uani 1 1 d . . . . .
O6 O 0.05523(19) 0.18520(10) 0.6921(2) 0.0277(6) Uani 1 1 d . . . . .
O7 O 0.7118(5) 0.03173(17) 0.1710(4) 0.104(2) Uani 1 1 d . . . . .
O8 O 0.7098(4) 0.09797(15) 0.0539(4) 0.0837(16) Uani 1 1 d . . . . .
O9 O 0.8478(5) 0.0437(2) 0.0768(3) 0.0996(19) Uani 1 1 d . . . . .
O10 O 0.8159(4) 0.10199(14) 0.1996(3) 0.0685(13) Uani 1 1 d . . . . .
O11 O 0.2198(9) 0.1646(2) 0.1569(9) 0.244(7) Uani 1 1 d . . . . .
O12 O 0.2365(5) 0.2305(2) 0.0411(4) 0.1014(19) Uani 1 1 d . . . . .
O13 O 0.2729(5) 0.24137(17) 0.2093(3) 0.0822(15) Uani 1 1 d . . . . .
O14 O 0.1043(4) 0.2219(2) 0.1282(4) 0.1023(18) Uani 1 1 d . . . . .
N1 N 0.3284(2) 0.17970(11) 0.5219(2) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.3299(2) 0.11313(11) 0.6683(2) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.1384(2) 0.02328(11) 0.3489(2) 0.0225(6) Uani 1 1 d . . . . .
N4 N 0.1363(2) -0.04580(11) 0.4910(2) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.3270(3) 0.21121(14) 0.4460(3) 0.0248(7) Uani 1 1 d . . . . .
H1 H 0.331147 0.197372 0.381707 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3197(3) 0.26458(14) 0.4571(3) 0.0274(8) Uani 1 1 d . . . . .
H2 H 0.320048 0.286388 0.401083 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3121(3) 0.28504(14) 0.5496(3) 0.0295(8) Uani 1 1 d . . . . .
H3 H 0.306897 0.321094 0.557977 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3119(3) 0.25200(14) 0.6323(3) 0.0250(7) Uani 1 1 d . . . . .
C5 C 0.2997(3) 0.26837(15) 0.7323(3) 0.0313(8) Uani 1 1 d . . . . .
H5 H 0.293105 0.303890 0.746018 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2976(3) 0.23435(15) 0.8066(3) 0.0311(8) Uani 1 1 d . . . . .
H6 H 0.288519 0.246321 0.871453 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3088(3) 0.18013(14) 0.7900(3) 0.0245(7) Uani 1 1 d . . . . .
C8 C 0.3064(3) 0.14200(15) 0.8635(3) 0.0277(8) Uani 1 1 d . . . . .
H8 H 0.298180 0.151237 0.930161 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3161(3) 0.09154(15) 0.8379(3) 0.0265(7) Uani 1 1 d . . . . .
H9 H 0.314958 0.065591 0.886853 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3277(3) 0.07813(14) 0.7387(3) 0.0248(7) Uani 1 1 d . . . . .
H10 H 0.334112 0.042964 0.721934 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3211(2) 0.16380(13) 0.6932(3) 0.0211(7) Uani 1 1 d . . . . .
C12 C 0.3215(2) 0.19987(13) 0.6141(3) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.1358(3) 0.05892(14) 0.2808(3) 0.0268(7) Uani 1 1 d . . . . .
H13 H 0.125001 0.093477 0.299585 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1485(3) 0.04787(15) 0.1806(3) 0.0290(8) Uani 1 1 d . . . . .
H14 H 0.145101 0.074439 0.132644 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1660(3) -0.00193(16) 0.1538(3) 0.0293(8) Uani 1 1 d . . . . .
H15 H 0.175239 -0.009950 0.086737 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1701(3) -0.04134(14) 0.2255(3) 0.0243(7) Uani 1 1 d . . . . .
C17 C 0.1901(3) -0.09397(15) 0.2069(3) 0.0290(8) Uani 1 1 d . . . . .
H17 H 0.203178 -0.104459 0.142014 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1909(3) -0.12946(14) 0.2799(3) 0.0275(8) Uani 1 1 d . . . . .
H18 H 0.205199 -0.164235 0.265345 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1706(3) -0.11545(14) 0.3790(3) 0.0244(7) Uani 1 1 d . . . . .
C20 C 0.1676(3) -0.15011(14) 0.4584(3) 0.0266(8) Uani 1 1 d . . . . .
H20 H 0.178867 -0.185679 0.448711 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1481(3) -0.13168(14) 0.5505(3) 0.0280(8) Uani 1 1 d . . . . .
H21 H 0.144544 -0.154735 0.604270 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1335(3) -0.07913(14) 0.5647(3) 0.0237(7) Uani 1 1 d . . . . .
H22 H 0.121340 -0.066986 0.628814 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1534(2) -0.06348(13) 0.3989(3) 0.0205(7) Uani 1 1 d . . . . .
C24 C 0.1531(3) -0.02642(13) 0.3223(3) 0.0216(7) Uani 1 1 d . . . . .
C25 C 0.4163(3) -0.16237(15) 0.6160(3) 0.0328(9) Uani 1 1 d . . . . .
C26 C 0.3949(3) -0.11511(15) 0.6545(3) 0.0306(8) Uani 1 1 d . . . . .
H26 H 0.386306 -0.110962 0.722954 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3864(3) -0.07361(14) 0.5902(3) 0.0254(7) Uani 1 1 d . . . . .
H27 H 0.370568 -0.040644 0.614623 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4011(3) -0.07996(13) 0.4893(3) 0.0236(7) Uani 1 1 d . . . . .
C29 C 0.4208(3) -0.12919(14) 0.4538(3) 0.0284(8) Uani 1 1 d . . . . .
H29 H 0.429565 -0.134110 0.385563 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4274(3) -0.17070(14) 0.5175(3) 0.0333(9) Uani 1 1 d . . . . .
H30 H 0.439420 -0.204227 0.493580 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3952(3) -0.03641(13) 0.4207(3) 0.0226(7) Uani 1 1 d . . . . .
C32 C 0.4122(3) -0.01657(14) 0.2519(3) 0.0250(7) Uani 1 1 d . . . . .
C33 C 0.4192(3) -0.03651(16) 0.1575(3) 0.0310(8) Uani 1 1 d . . . . .
H33 H 0.426880 -0.072290 0.147264 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4147(3) -0.00249(17) 0.0792(3) 0.0346(9) Uani 1 1 d . . . . .
H34 H 0.417475 -0.015430 0.014069 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4062(3) 0.05023(17) 0.0932(3) 0.0347(9) Uani 1 1 d . . . . .
H35 H 0.406660 0.072776 0.038263 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3971(3) 0.06978(15) 0.1866(3) 0.0279(8) Uani 1 1 d . . . . .
H36 H 0.390424 0.105663 0.196383 0.033 Uiso 1 1 calc R U . . .
C37 C 0.3978(3) 0.03577(14) 0.2674(3) 0.0238(7) Uani 1 1 d . . . . .
C38 C 0.3764(2) 0.05191(13) 0.3646(3) 0.0208(7) Uani 1 1 d . . . . .
C39 C 0.3710(2) 0.01399(13) 0.4412(3) 0.0203(7) Uani 1 1 d . . . . .
C40 C 0.0539(3) 0.29650(16) 0.4026(4) 0.0384(10) Uani 1 1 d . . . . .
C41 C 0.0450(3) 0.30519(16) 0.5002(4) 0.0424(11) Uani 1 1 d . . . . .
H41 H 0.034360 0.338968 0.523564 0.051 Uiso 1 1 calc R U . . .
C42 C 0.0517(3) 0.26434(15) 0.5652(4) 0.0373(9) Uani 1 1 d . . . . .
H42 H 0.045148 0.269899 0.633620 0.045 Uiso 1 1 calc R U . . .
C43 C 0.0681(3) 0.21434(14) 0.5297(3) 0.0263(8) Uani 1 1 d . . . . .
C44 C 0.0758(3) 0.20706(15) 0.4290(3) 0.0311(8) Uani 1 1 d . . . . .
H44 H 0.086500 0.173534 0.404413 0.037 Uiso 1 1 calc R U . . .
C45 C 0.0682(3) 0.24830(16) 0.3639(3) 0.0345(9) Uani 1 1 d . . . . .
H45 H 0.072588 0.243428 0.295028 0.041 Uiso 1 1 calc R U . . .
C46 C 0.0756(3) 0.17079(14) 0.5990(3) 0.0250(7) Uani 1 1 d . . . . .
C47 C 0.0990(2) 0.12055(13) 0.5790(3) 0.0217(7) Uani 1 1 d . . . . .
C48 C 0.0908(3) 0.08233(14) 0.6544(3) 0.0229(7) Uani 1 1 d . . . . .
C49 C 0.0701(3) 0.09888(14) 0.7518(3) 0.0241(7) Uani 1 1 d . . . . .
C50 C 0.0666(3) 0.06456(15) 0.8325(3) 0.0273(8) Uani 1 1 d . . . . .
H50 H 0.076123 0.028829 0.823244 0.033 Uiso 1 1 calc R U . . .
C51 C 0.0493(3) 0.08342(17) 0.9240(3) 0.0349(9) Uani 1 1 d . . . . .
H51 H 0.045406 0.060586 0.978097 0.042 Uiso 1 1 calc R U . . .
C52 C 0.0371(3) 0.13638(18) 0.9382(3) 0.0371(9) Uani 1 1 d . . . . .
H52 H 0.026699 0.149004 1.002320 0.044 Uiso 1 1 calc R U . . .
C53 C 0.0402(3) 0.17028(16) 0.8607(3) 0.0340(9) Uani 1 1 d . . . . .
H53 H 0.032047 0.206063 0.870677 0.041 Uiso 1 1 calc R U . . .
C54 C 0.0555(3) 0.15077(15) 0.7673(3) 0.0273(8) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 86.01(10) . . ?
O1 Cu1 N1 179.43(11) . . ?
O2 Cu1 N1 94.56(11) . . ?
O1 Cu1 N2 95.49(11) . . ?
O2 Cu1 N2 172.92(11) . . ?
N1 Cu1 N2 83.94(12) . . ?
O4 Cu2 O5 85.79(10) . . ?
O4 Cu2 N4 178.01(11) . . ?
O5 Cu2 N4 95.86(11) . . ?
O4 Cu2 N3 94.78(11) . . ?
O5 Cu2 N3 172.74(11) . . ?
N4 Cu2 N3 83.73(12) . . ?
O7 Cl1 O9 108.6(4) . . ?
O7 Cl1 O10 109.1(3) . . ?
O9 Cl1 O10 109.2(4) . . ?
O7 Cl1 O8 111.6(4) . . ?
O9 Cl1 O8 108.0(3) . . ?
O10 Cl1 O8 110.3(3) . . ?
O11 Cl2 O12 125.1(7) . . ?
O11 Cl2 O13 113.3(5) . . ?
O12 Cl2 O13 110.7(3) . . ?
O11 Cl2 O14 98.9(6) . . ?
O12 Cl2 O14 94.3(4) . . ?
O13 Cl2 O14 111.0(3) . . ?
C39 O1 Cu1 109.1(2) . . ?
C38 O2 Cu1 109.7(2) . . ?
C32 O3 C31 121.9(3) . . ?
C47 O4 Cu2 109.7(2) . . ?
C48 O5 Cu2 110.0(2) . . ?
C54 O6 C46 121.6(3) . . ?
C1 N1 C12 118.6(3) . . ?
C1 N1 Cu1 129.2(2) . . ?
C12 N1 Cu1 112.2(2) . . ?
C10 N2 C11 118.7(3) . . ?
C10 N2 Cu1 129.8(2) . . ?
C11 N2 Cu1 111.4(2) . . ?
C13 N3 C24 119.0(3) . . ?
C13 N3 Cu2 129.5(3) . . ?
C24 N3 Cu2 111.4(2) . . ?
C22 N4 C23 119.0(3) . . ?
C22 N4 Cu2 129.6(2) . . ?
C23 N4 Cu2 111.2(2) . . ?
N1 C1 C2 122.1(3) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 C4 119.5(3) . . ?
C12 C4 C3 116.7(3) . . ?
C12 C4 C5 118.3(3) . . ?
C3 C4 C5 124.9(3) . . ?
C6 C5 C4 121.3(3) . . ?
C5 C6 C7 121.5(4) . . ?
C11 C7 C8 117.3(3) . . ?
C11 C7 C6 117.7(3) . . ?
C8 C7 C6 125.0(3) . . ?
C9 C8 C7 119.3(3) . . ?
C8 C9 C10 120.0(3) . . ?
N2 C10 C9 121.9(3) . . ?
N2 C11 C7 122.8(3) . . ?
N2 C11 C12 116.4(3) . . ?
C7 C11 C12 120.8(3) . . ?
N1 C12 C4 123.5(3) . . ?
N1 C12 C11 116.0(3) . . ?
C4 C12 C11 120.4(3) . . ?
N3 C13 C14 122.4(3) . . ?
C15 C14 C13 118.8(4) . . ?
C14 C15 C16 120.3(4) . . ?
C24 C16 C15 116.3(3) . . ?
C24 C16 C17 118.4(3) . . ?
C15 C16 C17 125.3(3) . . ?
C18 C17 C16 121.4(3) . . ?
C17 C18 C19 121.2(3) . . ?
C23 C19 C20 117.3(3) . . ?
C23 C19 C18 117.9(3) . . ?
C20 C19 C18 124.8(3) . . ?
C21 C20 C19 119.1(3) . . ?
C20 C21 C22 120.2(3) . . ?
N4 C22 C21 121.7(3) . . ?
N4 C23 C19 122.7(3) . . ?
N4 C23 C24 116.7(3) . . ?
C19 C23 C24 120.6(3) . . ?
N3 C24 C16 123.1(3) . . ?
N3 C24 C23 116.5(3) . . ?
C16 C24 C23 120.3(3) . . ?
F1 C25 C30 118.7(4) . . ?
F1 C25 C26 117.9(4) . . ?
C30 C25 C26 123.4(4) . . ?
C25 C26 C27 117.9(4) . . ?
C26 C27 C28 120.7(3) . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 C31 119.5(3) . . ?
C27 C28 C31 121.5(3) . . ?
C30 C29 C28 120.4(4) . . ?
C25 C30 C29 118.6(4) . . ?
O3 C31 C39 120.5(3) . . ?
O3 C31 C28 111.9(3) . . ?
C39 C31 C28 127.5(3) . . ?
O3 C32 C33 116.9(3) . . ?
O3 C32 C37 121.5(3) . . ?
C33 C32 C37 121.5(4) . . ?
C34 C33 C32 117.8(4) . . ?
C33 C34 C35 121.9(4) . . ?
C36 C35 C34 120.2(4) . . ?
C35 C36 C37 119.1(4) . . ?
C32 C37 C36 119.5(3) . . ?
C32 C37 C38 117.6(3) . . ?
C36 C37 C38 122.7(3) . . ?
O2 C38 C37 122.4(3) . . ?
O2 C38 C39 118.5(3) . . ?
C37 C38 C39 119.1(3) . . ?
O1 C39 C31 125.2(3) . . ?
O1 C39 C38 116.0(3) . . ?
C31 C39 C38 118.8(3) . . ?
C41 C40 F2 119.5(4) . . ?
C41 C40 C45 123.1(4) . . ?
F2 C40 C45 117.4(4) . . ?
C40 C41 C42 119.3(4) . . ?
C41 C42 C43 119.9(4) . . ?
C44 C43 C42 119.0(4) . . ?
C44 C43 C46 121.1(3) . . ?
C42 C43 C46 119.9(4) . . ?
C45 C44 C43 120.8(4) . . ?
C40 C45 C44 117.9(4) . . ?
O6 C46 C47 120.4(3) . . ?
O6 C46 C43 111.8(3) . . ?
C47 C46 C43 127.9(3) . . ?
O4 C47 C46 125.0(3) . . ?
O4 C47 C48 115.7(3) . . ?
C46 C47 C48 119.4(3) . . ?
O5 C48 C49 123.2(3) . . ?
O5 C48 C47 118.4(3) . . ?
C49 C48 C47 118.4(3) . . ?
C54 C49 C50 119.2(3) . . ?
C54 C49 C48 118.1(3) . . ?
C50 C49 C48 122.7(3) . . ?
C51 C50 C49 119.4(4) . . ?
C50 C51 C52 120.3(4) . . ?
C53 C52 C51 121.1(4) . . ?
C52 C53 C54 118.3(4) . . ?
O6 C54 C49 121.7(3) . . ?
O6 C54 C53 116.7(3) . . ?
C49 C54 C53 121.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.920(2) . ?
Cu1 O2 1.936(2) . ?
Cu1 N1 1.965(3) . ?
Cu1 N2 1.979(3) . ?
Cu2 O4 1.916(2) . ?
Cu2 O5 1.940(3) . ?
Cu2 N4 1.977(3) . ?
Cu2 N3 1.982(3) . ?
Cl1 O7 1.406(5) . ?
Cl1 O9 1.419(5) . ?
Cl1 O10 1.424(4) . ?
Cl1 O8 1.432(4) . ?
Cl2 O11 1.242(6) . ?
Cl2 O12 1.403(5) . ?
Cl2 O13 1.414(4) . ?
Cl2 O14 1.569(6) . ?
F1 C25 1.368(4) . ?
F2 C40 1.365(5) . ?
O1 C39 1.329(4) . ?
O2 C38 1.268(4) . ?
O3 C32 1.358(5) . ?
O3 C31 1.359(4) . ?
O4 C47 1.334(4) . ?
O5 C48 1.273(4) . ?
O6 C54 1.360(5) . ?
O6 C46 1.363(4) . ?
N1 C1 1.317(5) . ?
N1 C12 1.367(4) . ?
N2 C10 1.324(5) . ?
N2 C11 1.371(4) . ?
N3 C13 1.309(5) . ?
N3 C24 1.363(4) . ?
N4 C22 1.328(5) . ?
N4 C23 1.367(4) . ?
C1 C2 1.404(5) . ?
C2 C3 1.375(6) . ?
C3 C4 1.415(5) . ?
C4 C12 1.389(5) . ?
C4 C5 1.444(5) . ?
C5 C6 1.345(6) . ?
C6 C7 1.441(5) . ?
C7 C11 1.402(5) . ?
C7 C8 1.412(5) . ?
C8 C9 1.369(5) . ?
C9 C10 1.410(5) . ?
C11 C12 1.428(5) . ?
C13 C14 1.413(5) . ?
C14 C15 1.372(6) . ?
C15 C16 1.414(5) . ?
C16 C24 1.404(5) . ?
C16 C17 1.423(5) . ?
C17 C18 1.356(6) . ?
C18 C19 1.437(5) . ?
C19 C23 1.403(5) . ?
C19 C20 1.410(5) . ?
C20 C21 1.380(6) . ?
C21 C22 1.399(5) . ?
C23 C24 1.420(5) . ?
C25 C30 1.373(6) . ?
C25 C26 1.376(6) . ?
C26 C27 1.391(5) . ?
C27 C28 1.407(5) . ?
C28 C29 1.402(5) . ?
C28 C31 1.468(5) . ?
C29 C30 1.385(6) . ?
C31 C39 1.386(5) . ?
C32 C33 1.392(5) . ?
C32 C37 1.396(5) . ?
C33 C34 1.383(6) . ?
C34 C35 1.394(6) . ?
C35 C36 1.380(5) . ?
C36 C37 1.410(5) . ?
C37 C38 1.432(5) . ?
C38 C39 1.441(5) . ?
C40 C41 1.358(7) . ?
C40 C45 1.380(6) . ?
C41 C42 1.382(6) . ?
C42 C43 1.412(5) . ?
C43 C44 1.391(6) . ?
C43 C46 1.473(5) . ?
C44 C45 1.391(6) . ?
C46 C47 1.377(5) . ?
C47 C48 1.438(5) . ?
C48 C49 1.436(5) . ?
C49 C54 1.385(5) . ?
C49 C50 1.418(5) . ?
C50 C51 1.370(5) . ?
C51 C52 1.405(6) . ?
C52 C53 1.377(6) . ?
C53 C54 1.395(5) . ?
