#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:05:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714721.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_7714721
loop_
_publ_author_name
'Hajibabaei, Farshid'
'Movafagh, Samaneh Sanei'
'Salehzadeh, Sadegh'
'Gable, Robert William'
_publ_section_title
;
 Complexation of drug amifampridine with Cu(II), Zn(II) and Cd(II) ions,
 and its dimerization with the magic of Mn(II) salts. Potential
 anti-COVID-19 and anticancer activities.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1066
_journal_page_last               1086
_journal_paper_doi               10.1039/d3dt03281g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C11 H25 Cu N7, 2(Cl O4)'
_chemical_formula_sum            'C11 H25 Cl2 Cu N7 O8'
_chemical_formula_weight         517.82
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-04-17 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.8330(16)
_cell_length_b                   34.174(7)
_cell_length_c                   14.661(3)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      1.21
_cell_volume                     3920.5(14)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57622
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.192
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       needle
_exptl_crystal_F_000             2136
_exptl_crystal_recrystallization_method
'grown by vapour diffusion of ether into methanol'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         8773
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0993P)²+2.2783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7814
_reflns_number_total             8773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03281g2.cif
_cod_data_source_block           rwg2023_3_56
_cod_depositor_comments
'Adding full bibliography for 7714716--7714722.cif.'
_cod_original_cell_volume        3920.4(14)
_cod_database_code               7714721
_shelx_shelxl_version_number     2019/3
_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_max   0.972
_shelx_estimated_absorpt_t_min   0.931
_exptl_absorpt_special_details
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 Cl4-O13 = Cl4-O14 = Cl4-O15 = Cl4-O16
 1.43 with sigma of 0.001
 Cl4A-O13A = Cl4A-O14A = Cl4A-O15A = Cl4A-O16A
 1.43 with sigma of 0.001
 O13-O14 = O13-O15 = O13-O16 = O14-O15 = O14-O16 = O15-O16
 2.33511 with sigma of 0.001
 O13A-O14A = O13A-O15A = O13A-O16A = O14A-O15A = O14A-O16A = O15A-O16A
 2.33511 with sigma of 0.001
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.43 with sigma of 0.001
 Cl3A-O9A = Cl3A-O10A = Cl3A-O11A = Cl3A-O12A
 1.43 with sigma of 0.001
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O10-O12 = O11-O12
 2.33511 with sigma of 0.001
 O9A-O10A = O9A-O11A = O9A-O12A = O10A-O11A = O10A-O12A = O11A-O12A
 2.33511 with sigma of 0.001
 Cl1-O1 = Cl1-O2 = Cl1-O3 = Cl1-O4
 1.43 with sigma of 0.001
 Cl1A-O1A = Cl1A-O2A = Cl1A-O3A = Cl1A-O4A
 1.43 with sigma of 0.001
 O1-O2 = O1-O3 = O1-O4 = O2-O3 = O2-O4 = O3-O4
 2.33511 with sigma of 0.001
 O1A-O2A = O1A-O3A = O1A-O4A = O2A-O3A = O2A-O4A = O3A-O4A
 2.33511 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl4A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O13 \\sim O14 \\sim O15 \\sim O16 \\sim O13A \\sim O14A \\sim O15A \\sim O16A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl3 \\sim Cl3A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O9 \\sim O10 \\sim O11 \\sim O12 \\sim O9A \\sim O10A \\sim O11A \\sim O12A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim Cl1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O1A \\sim O2A \\sim O3A \\sim O4A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(Cl4A)=Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O16A)=1-FVAR(1)
 Sof(Cl4)=Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(2)
 Sof(Cl3A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(3)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(3)
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(4)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(4)
5.a Rotating group:
 N6(H6A,H6B), N7(H7A,H7B), N13(H13A,H13B), N14(H14A,H14B)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), C1(H1A,H1B), C2(H2C,H2D), C3(H3C,H3D),
 C4(H4C,H4D), C5(H5A,H5B), C6(H6C,H6D), N9(H9A,H9B), N10(H10A,H10B), N11(H11A,
 H11B), C12(H12A,H12B), C13(H13C,H13D), C14(H14C,H14D), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C18(H18), C19(H19), C22(H22)
;
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
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 0.14774(4) 0.55418(2) 0.25933(2) 0.04253(12) Uani 1 1 d . . . . .
N1 N -0.0317(3) 0.56923(7) 0.35036(17) 0.0448(5) Uani 1 1 d . . . . .
N2 N 0.0801(3) 0.60795(8) 0.19719(18) 0.0499(6) Uani 1 1 d . . . . .
H2A H 0.162929 0.626115 0.209337 0.060 Uiso 1 1 calc R U . . .
H2B H 0.066791 0.604985 0.135591 0.060 Uiso 1 1 calc R U . . .
N3 N -0.0082(4) 0.50536(8) 0.2361(2) 0.0522(6) Uani 1 1 d . . . . .
H3A H -0.067258 0.507696 0.181515 0.063 Uiso 1 1 calc R U . . .
H3B H 0.056634 0.483276 0.234823 0.063 Uiso 1 1 calc R U . . .
N4 N 0.3185(3) 0.55829(7) 0.37135(18) 0.0470(5) Uani 1 1 d . . . . .
H4A H 0.358344 0.534077 0.386990 0.056 Uiso 1 1 calc R U . . .
H4B H 0.409058 0.573453 0.357195 0.056 Uiso 1 1 calc R U . . .
N5 N 0.3338(3) 0.53784(7) 0.17802(17) 0.0453(5) Uani 1 1 d . . . . .
N6 N 0.7723(4) 0.50436(9) 0.04484(19) 0.0544(6) Uani 1 1 d . . . . .
H6A H 0.757522 0.481519 0.018125 0.065 Uiso 1 1 d R U . . .
H6B H 0.796092 0.522069 0.003635 0.065 Uiso 1 1 d R U . . .
N7 N 0.5943(4) 0.44958(8) 0.1509(2) 0.0606(7) Uani 1 1 d . . . . .
H7A H 0.510593 0.434863 0.170681 0.073 Uiso 1 1 d R U . . .
H7B H 0.627678 0.439714 0.098804 0.073 Uiso 1 1 d R U . . .
C1 C -0.0755(4) 0.61130(9) 0.3362(2) 0.0538(7) Uani 1 1 d . . . . .
H1A H 0.011930 0.627910 0.368056 0.065 Uiso 1 1 calc R U . . .
H1B H -0.187385 0.616965 0.362077 0.065 Uiso 1 1 calc R U . . .
C2 C -0.0832(5) 0.62055(10) 0.2356(2) 0.0554(7) Uani 1 1 d . . . . .
H2C H -0.180197 0.606566 0.204617 0.066 Uiso 1 1 calc R U . . .
H2D H -0.099953 0.649001 0.226057 0.066 Uiso 1 1 calc R U . . .
C3 C -0.1841(4) 0.54377(10) 0.3341(2) 0.0500(6) Uani 1 1 d . . . . .
H3C H -0.257107 0.554450 0.283091 0.060 Uiso 1 1 calc R U . . .
H3D H -0.251967 0.543188 0.389381 0.060 Uiso 1 1 calc R U . . .
C4 C -0.1281(4) 0.50299(10) 0.3112(2) 0.0535(7) Uani 1 1 d . . . . .
H4C H -0.071050 0.490610 0.365457 0.064 Uiso 1 1 calc R U . . .
H4D H -0.228557 0.486910 0.291961 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0482(4) 0.56268(10) 0.4439(2) 0.0508(7) Uani 1 1 d . . . . .
H5A H 0.042046 0.534542 0.459511 0.061 Uiso 1 1 calc R U . . .
H5B H -0.016133 0.577477 0.489200 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2312(4) 0.57568(10) 0.4485(2) 0.0510(7) Uani 1 1 d . . . . .
H6C H 0.237245 0.604577 0.445221 0.061 Uiso 1 1 calc R U . . .
H6D H 0.287811 0.567169 0.506904 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4183(4) 0.56315(8) 0.1269(2) 0.0468(6) Uani 1 1 d . . . . .
H7 H 0.377958 0.589325 0.122314 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5612(4) 0.55297(9) 0.0807(2) 0.0487(6) Uani 1 1 d . . . . .
H8 H 0.616873 0.571973 0.045243 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6237(4) 0.51492(9) 0.0858(2) 0.0476(6) Uani 1 1 d . . . . .
C10 C 0.5356(4) 0.48787(8) 0.1386(2) 0.0471(6) Uani 1 1 d . . . . .
C11 C 0.3941(4) 0.50095(8) 0.1824(2) 0.0464(6) Uani 1 1 d . . . . .
H11 H 0.335081 0.482643 0.218226 0.056 Uiso 1 1 calc R U . . .
Cu2 Cu 0.01004(5) 0.75934(2) 0.44338(2) 0.04548(12) Uani 1 1 d . . . . .
N8 N -0.0328(4) 0.81278(8) 0.38383(19) 0.0523(6) Uani 1 1 d . . . . .
N9 N 0.0269(4) 0.78994(7) 0.56283(18) 0.0512(6) Uani 1 1 d . . . . .
H9A H -0.063005 0.783771 0.597263 0.061 Uiso 1 1 calc R U . . .
H9B H 0.124889 0.783307 0.594892 0.061 Uiso 1 1 calc R U . . .
N10 N 0.2316(4) 0.75965(9) 0.3618(2) 0.0645(8) Uani 1 1 d . . . . .
H10A H 0.328049 0.762570 0.398162 0.077 Uiso 1 1 calc R U . . .
H10B H 0.238965 0.736690 0.330831 0.077 Uiso 1 1 calc R U . . .
N11 N -0.1924(4) 0.74158(9) 0.3597(2) 0.0630(7) Uani 1 1 d . . . . .
H11A H -0.154251 0.730156 0.308359 0.076 Uiso 1 1 calc R U . . .
H11B H -0.257440 0.723934 0.389000 0.076 Uiso 1 1 calc R U . . .
N12 N 0.0506(4) 0.70881(7) 0.51034(19) 0.0501(6) Uani 1 1 d . . . . .
N13 N 0.1579(5) 0.60927(9) 0.6677(2) 0.0679(8) Uani 1 1 d . . . . .
H13A H 0.230488 0.594507 0.638489 0.081 Uiso 1 1 d R U . . .
H13B H 0.063272 0.595712 0.674956 0.081 Uiso 1 1 d R U . . .
N14 N 0.4255(4) 0.65438(10) 0.5983(2) 0.0670(8) Uani 1 1 d . . . . .
H14A H 0.488542 0.663649 0.554516 0.080 Uiso 1 1 d R U . . .
H14B H 0.436572 0.628688 0.600862 0.080 Uiso 1 1 d R U . . .
C12 C -0.0850(6) 0.83946(10) 0.4588(3) 0.0649(9) Uani 1 1 d . . . . .
H12A H -0.206218 0.834707 0.471759 0.078 Uiso 1 1 calc R U . . .
H12B H -0.073474 0.867044 0.439425 0.078 Uiso 1 1 calc R U . . .
C13 C 0.0265(5) 0.83217(9) 0.5441(2) 0.0598(8) Uani 1 1 d . . . . .
H13C H 0.144345 0.841362 0.534933 0.072 Uiso 1 1 calc R U . . .
H13D H -0.018816 0.846610 0.596265 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1260(5) 0.82617(11) 0.3435(3) 0.0636(8) Uani 1 1 d . . . . .
H14C H 0.203755 0.837353 0.391857 0.076 Uiso 1 1 calc R U . . .
H14D H 0.099128 0.846944 0.298003 0.076 Uiso 1 1 calc R U . . .
C15 C 0.2137(5) 0.79238(12) 0.2977(3) 0.0626(8) Uani 1 1 d . . . . .
H15A H 0.145349 0.784138 0.242581 0.075 Uiso 1 1 calc R U . . .
H15B H 0.327823 0.800696 0.278698 0.075 Uiso 1 1 calc R U . . .
C16 C -0.1732(5) 0.80871(12) 0.3121(3) 0.0638(8) Uani 1 1 d . . . . .
H16A H -0.123898 0.803086 0.252471 0.077 Uiso 1 1 calc R U . . .
H16B H -0.237713 0.833571 0.306420 0.077 Uiso 1 1 calc R U . . .
C17 C -0.2918(5) 0.77624(13) 0.3362(3) 0.0661(9) Uani 1 1 d . . . . .
H17A H -0.359370 0.784161 0.388575 0.079 Uiso 1 1 calc R U . . .
H17B H -0.372035 0.770571 0.283721 0.079 Uiso 1 1 calc R U . . .
C18 C -0.0761(5) 0.68832(9) 0.5472(3) 0.0566(7) Uani 1 1 d . . . . .
H18 H -0.190811 0.696752 0.536427 0.068 Uiso 1 1 calc R U . . .
C19 C -0.0444(5) 0.65527(9) 0.6005(3) 0.0596(8) Uani 1 1 d . . . . .
H19 H -0.137066 0.641557 0.625314 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1210(5) 0.64217(9) 0.6179(2) 0.0546(7) Uani 1 1 d . . . . .
C21 C 0.2544(5) 0.66382(9) 0.5798(2) 0.0526(7) Uani 1 1 d . . . . .
C22 C 0.2097(4) 0.69644(9) 0.5279(2) 0.0506(7) Uani 1 1 d . . . . .
H22 H 0.299509 0.711083 0.502970 0.061 Uiso 1 1 calc R U . . .
Cl2 Cl -0.02863(10) 0.83543(2) 0.81932(5) 0.05018(18) Uani 1 1 d . . . . .
O5 O 0.0172(4) 0.80457(9) 0.75983(19) 0.0772(8) Uani 1 1 d . . . . .
O6 O 0.0055(4) 0.87262(8) 0.7792(2) 0.0716(7) Uani 1 1 d . . . . .
O7 O 0.0683(4) 0.83086(8) 0.90426(18) 0.0645(6) Uani 1 1 d . . . . .
O8 O -0.2089(3) 0.83330(8) 0.8344(2) 0.0681(7) Uani 1 1 d . . . . .
Cl1 Cl 1.0221(3) 0.72080(6) 0.09680(16) 0.0470(7) Uani 0.676(14) 1 d D U P A 1
O1 O 1.1635(5) 0.7048(2) 0.1496(4) 0.089(2) Uani 0.676(14) 1 d D U P A 1
O2 O 1.0780(7) 0.75388(11) 0.0464(4) 0.0737(17) Uani 0.676(14) 1 d D U P A 1
O3 O 0.9550(7) 0.69174(18) 0.0348(4) 0.098(2) Uani 0.676(14) 1 d D U P A 1
O4 O 0.8920(5) 0.73266(16) 0.1563(3) 0.0561(12) Uani 0.676(14) 1 d D U P A 1
Cl1A Cl 1.0301(9) 0.71880(17) 0.0924(4) 0.072(2) Uani 0.324(14) 1 d D U P A 2
O1A O 1.1188(17) 0.7548(2) 0.0796(11) 0.101(5) Uani 0.324(14) 1 d D U P A 2
O2A O 0.9319(12) 0.7093(4) 0.0108(6) 0.082(4) Uani 0.324(14) 1 d D U P A 2
O3A O 1.1509(11) 0.6883(3) 0.1126(10) 0.082(3) Uani 0.324(14) 1 d D U P A 2
O4A O 0.9186(14) 0.7228(5) 0.1664(6) 0.099(5) Uani 0.324(14) 1 d D U P A 2
Cl3 Cl -0.0241(9) 0.5954(2) 0.9083(5) 0.061(2) Uani 0.197(4) 1 d D U P B 1
O9 O -0.2003(10) 0.5847(4) 0.9109(11) 0.105(5) Uani 0.197(4) 1 d D U P B 1
O10 O 0.0515(17) 0.5755(4) 0.8343(6) 0.098(5) Uani 0.197(4) 1 d D U P B 1
O11 O 0.0629(16) 0.5845(5) 0.9924(5) 0.088(5) Uani 0.197(4) 1 d D U P B 1
O12 O -0.010(2) 0.6367(2) 0.8956(11) 0.109(6) Uani 0.197(4) 1 d D U P B 1
Cl3A Cl -0.02552(19) 0.59346(4) 0.93305(11) 0.0496(4) Uani 0.803(4) 1 d D U P B
2
O9A O -0.1341(3) 0.60925(7) 0.99976(15) 0.0613(8) Uani 0.803(4) 1 d D U P B 2
O10A O -0.1016(3) 0.55879(6) 0.89465(19) 0.0698(9) Uani 0.803(4) 1 d D U P B 2
O11A O 0.1372(2) 0.58406(9) 0.97585(19) 0.0642(9) Uani 0.803(4) 1 d D U P B 2
O12A O -0.0036(4) 0.62166(7) 0.86261(16) 0.0738(11) Uani 0.803(4) 1 d D U P B 2
Cl4 Cl 0.3373(5) 0.44064(7) 0.39659(18) 0.0504(7) Uani 0.501(6) 1 d D U P C 1
O13 O 0.2059(6) 0.43226(17) 0.3284(3) 0.095(2) Uani 0.501(6) 1 d D U P C 1
O14 O 0.3401(8) 0.41071(13) 0.4648(3) 0.0523(16) Uani 0.501(6) 1 d D U P C 1
O15 O 0.4990(5) 0.44192(17) 0.3552(4) 0.085(2) Uani 0.501(6) 1 d D U P C 1
O16 O 0.3040(10) 0.47759(10) 0.4378(3) 0.110(3) Uani 0.501(6) 1 d D U P C 1
Cl4A Cl 0.3721(5) 0.44312(9) 0.3928(2) 0.0726(12) Uani 0.499(6) 1 d D U P C 2
O13A O 0.2043(5) 0.45713(17) 0.3681(4) 0.093(3) Uani 0.499(6) 1 d D U P C 2
O14A O 0.3680(9) 0.42138(17) 0.4760(3) 0.065(2) Uani 0.499(6) 1 d D U P C 2
O15A O 0.4300(8) 0.41833(14) 0.3219(3) 0.094(2) Uani 0.499(6) 1 d D U P C 2
O16A O 0.4861(7) 0.47554(12) 0.4049(5) 0.099(2) Uani 0.499(6) 1 d D U P C 2
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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 84.04(10) . . ?
N1 Cu1 N3 83.86(10) . . ?
N1 Cu1 N4 84.49(10) . . ?
N3 Cu1 N2 119.53(12) . . ?
N4 Cu1 N2 115.05(11) . . ?
N4 Cu1 N3 122.32(11) . . ?
N5 Cu1 N1 175.77(10) . . ?
N5 Cu1 N2 99.28(10) . . ?
N5 Cu1 N3 96.69(10) . . ?
N5 Cu1 N4 91.69(10) . . ?
C1 N1 Cu1 108.18(18) . . ?
C1 N1 C5 110.8(2) . . ?
C3 N1 Cu1 108.55(18) . . ?
C3 N1 C1 111.3(3) . . ?
C3 N1 C5 111.0(2) . . ?
C5 N1 Cu1 106.80(18) . . ?
Cu1 N2 H2A 110.3 . . ?
Cu1 N2 H2B 110.3 . . ?
H2A N2 H2B 108.6 . . ?
C2 N2 Cu1 107.06(19) . . ?
C2 N2 H2A 110.3 . . ?
C2 N2 H2B 110.3 . . ?
Cu1 N3 H3A 110.1 . . ?
Cu1 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C4 N3 Cu1 108.00(19) . . ?
C4 N3 H3A 110.1 . . ?
C4 N3 H3B 110.1 . . ?
Cu1 N4 H4A 109.8 . . ?
Cu1 N4 H4B 109.8 . . ?
H4A N4 H4B 108.3 . . ?
C6 N4 Cu1 109.3(2) . . ?
C6 N4 H4A 109.8 . . ?
C6 N4 H4B 109.8 . . ?
C7 N5 Cu1 123.0(2) . . ?
C7 N5 C11 116.8(3) . . ?
C11 N5 Cu1 119.67(19) . . ?
H6A N6 H6B 109.4 . . ?
C9 N6 H6A 109.2 . . ?
C9 N6 H6B 109.1 . . ?
H7A N7 H7B 108.6 . . ?
C10 N7 H7A 109.3 . . ?
C10 N7 H7B 110.8 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.7(3) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2 C1 108.3(3) . . ?
N2 C2 H2C 110.0 . . ?
N2 C2 H2D 110.0 . . ?
C1 C2 H2C 110.0 . . ?
C1 C2 H2D 110.0 . . ?
H2C C2 H2D 108.4 . . ?
N1 C3 H3C 109.7 . . ?
N1 C3 H3D 109.7 . . ?
N1 C3 C4 109.8(2) . . ?
H3C C3 H3D 108.2 . . ?
C4 C3 H3C 109.7 . . ?
C4 C3 H3D 109.7 . . ?
N3 C4 C3 108.5(3) . . ?
N3 C4 H4C 110.0 . . ?
N3 C4 H4D 110.0 . . ?
C3 C4 H4C 110.0 . . ?
C3 C4 H4D 110.0 . . ?
H4C C4 H4D 108.4 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C6 110.8(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N4 C6 C5 108.8(3) . . ?
N4 C6 H6C 109.9 . . ?
N4 C6 H6D 109.9 . . ?
C5 C6 H6C 109.9 . . ?
C5 C6 H6D 109.9 . . ?
H6C C6 H6D 108.3 . . ?
N5 C7 H7 118.5 . . ?
N5 C7 C8 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
N6 C9 C8 121.5(3) . . ?
N6 C9 C10 120.8(3) . . ?
C8 C9 C10 117.7(3) . . ?
N7 C10 C9 121.3(3) . . ?
C11 C10 N7 120.7(3) . . ?
C11 C10 C9 117.9(3) . . ?
N5 C11 C10 124.6(3) . . ?
N5 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N8 Cu2 N10 83.06(11) . . ?
N8 Cu2 N11 84.35(12) . . ?
N9 Cu2 N8 84.93(11) . . ?
N9 Cu2 N10 116.89(13) . . ?
N9 Cu2 N11 133.12(13) . . ?
N11 Cu2 N10 106.85(14) . . ?
N12 Cu2 N8 175.94(11) . . ?
N12 Cu2 N9 91.06(11) . . ?
N12 Cu2 N10 99.37(11) . . ?
N12 Cu2 N11 97.99(12) . . ?
C12 N8 Cu2 106.0(2) . . ?
C14 N8 Cu2 108.9(2) . . ?
C14 N8 C12 111.6(3) . . ?
C14 N8 C16 110.7(3) . . ?
C16 N8 Cu2 108.6(2) . . ?
C16 N8 C12 110.9(3) . . ?
Cu2 N9 H9A 109.6 . . ?
Cu2 N9 H9B 109.6 . . ?
H9A N9 H9B 108.2 . . ?
C13 N9 Cu2 110.1(2) . . ?
C13 N9 H9A 109.6 . . ?
C13 N9 H9B 109.6 . . ?
Cu2 N10 H10A 110.2 . . ?
Cu2 N10 H10B 110.2 . . ?
H10A N10 H10B 108.5 . . ?
C15 N10 Cu2 107.7(2) . . ?
C15 N10 H10A 110.2 . . ?
C15 N10 H10B 110.2 . . ?
Cu2 N11 H11A 110.3 . . ?
Cu2 N11 H11B 110.3 . . ?
H11A N11 H11B 108.6 . . ?
C17 N11 Cu2 107.0(2) . . ?
C17 N11 H11A 110.3 . . ?
C17 N11 H11B 110.3 . . ?
C18 N12 Cu2 122.8(2) . . ?
C22 N12 Cu2 119.6(2) . . ?
C22 N12 C18 117.2(3) . . ?
H13A N13 H13B 108.6 . . ?
C20 N13 H13A 109.6 . . ?
C20 N13 H13B 109.7 . . ?
H14A N14 H14B 109.3 . . ?
C21 N14 H14A 109.8 . . ?
C21 N14 H14B 109.3 . . ?
N8 C12 H12A 109.7 . . ?
N8 C12 H12B 109.7 . . ?
N8 C12 C13 109.8(3) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N9 C13 C12 108.2(3) . . ?
N9 C13 H13C 110.1 . . ?
N9 C13 H13D 110.1 . . ?
C12 C13 H13C 110.1 . . ?
C12 C13 H13D 110.1 . . ?
H13C C13 H13D 108.4 . . ?
N8 C14 H14C 109.6 . . ?
N8 C14 H14D 109.6 . . ?
N8 C14 C15 110.4(3) . . ?
H14C C14 H14D 108.1 . . ?
C15 C14 H14C 109.6 . . ?
C15 C14 H14D 109.6 . . ?
N10 C15 C14 109.3(3) . . ?
N10 C15 H15A 109.8 . . ?
N10 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N8 C16 H16A 109.6 . . ?
N8 C16 H16B 109.6 . . ?
N8 C16 C17 110.3(3) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
N11 C17 C16 109.2(3) . . ?
N11 C17 H17A 109.8 . . ?
N11 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N12 C18 H18 118.9 . . ?
N12 C18 C19 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
N13 C20 C19 122.6(3) . . ?
N13 C20 C21 120.0(3) . . ?
C19 C20 C21 117.4(3) . . ?
N14 C21 C20 121.6(3) . . ?
C22 C21 N14 120.7(3) . . ?
C22 C21 C20 117.6(3) . . ?
N12 C22 C21 125.0(3) . . ?
N12 C22 H22 117.5 . . ?
C21 C22 H22 117.5 . . ?
O5 Cl2 O6 110.38(19) . . ?
O5 Cl2 O7 108.19(17) . . ?
O5 Cl2 O8 109.4(2) . . ?
O6 Cl2 O7 110.60(18) . . ?
O6 Cl2 O8 108.10(17) . . ?
O7 Cl2 O8 110.13(17) . . ?
O1 Cl1 O2 109.47(9) . . ?
O1 Cl1 O3 109.45(9) . . ?
O1 Cl1 O4 109.50(9) . . ?
O2 Cl1 O3 109.45(9) . . ?
O2 Cl1 O4 109.52(9) . . ?
O4 Cl1 O3 109.44(9) . . ?
O1A Cl1A O2A 109.45(9) . . ?
O1A Cl1A O3A 109.50(9) . . ?
O1A Cl1A O4A 109.50(9) . . ?
O3A Cl1A O2A 109.44(9) . . ?
O3A Cl1A O4A 109.49(9) . . ?
O4A Cl1A O2A 109.45(9) . . ?
O9 Cl3 O11 109.46(9) . . ?
O10 Cl3 O9 109.47(9) . . ?
O10 Cl3 O11 109.46(9) . . ?
O12 Cl3 O9 109.48(9) . . ?
O12 Cl3 O10 109.48(9) . . ?
O12 Cl3 O11 109.47(9) . . ?
O9A Cl3A O11A 109.26(9) . . ?
O10A Cl3A O9A 109.37(8) . . ?
O10A Cl3A O11A 109.48(8) . . ?
O12A Cl3A O9A 109.56(8) . . ?
O12A Cl3A O10A 109.64(9) . . ?
O12A Cl3A O11A 109.52(9) . . ?
O14 Cl4 O13 109.44(9) . . ?
O15 Cl4 O13 109.45(9) . . ?
O15 Cl4 O14 109.48(9) . . ?
O16 Cl4 O13 109.45(9) . . ?
O16 Cl4 O14 109.44(9) . . ?
O16 Cl4 O15 109.56(9) . . ?
O13A Cl4A O14A 109.48(9) . . ?
O13A Cl4A O15A 109.45(9) . . ?
O14A Cl4A O15A 109.43(9) . . ?
O16A Cl4A O13A 109.50(9) . . ?
O16A Cl4A O14A 109.53(9) . . ?
O16A Cl4A O15A 109.44(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.047(2) . ?
Cu1 N2 2.108(3) . ?
Cu1 N3 2.086(3) . ?
Cu1 N4 2.075(3) . ?
Cu1 N5 2.004(2) . ?
N1 C1 1.490(4) . ?
N1 C3 1.488(4) . ?
N1 C5 1.498(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.484(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C4 1.481(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C6 1.473(4) . ?
N5 C7 1.339(4) . ?
N5 C11 1.347(4) . ?
N6 H6A 0.8786 . ?
N6 H6B 0.8811 . ?
N6 C9 1.382(4) . ?
N7 H7A 0.8858 . ?
N7 H7B 0.8848 . ?
N7 C10 1.396(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(5) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.503(5) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(5) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 C10 1.407(4) . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
Cu2 N8 2.046(3) . ?
Cu2 N9 2.039(3) . ?
Cu2 N10 2.152(3) . ?
Cu2 N11 2.052(3) . ?
Cu2 N12 2.004(3) . ?
N8 C12 1.499(4) . ?
N8 C14 1.475(5) . ?
N8 C16 1.493(5) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C13 1.469(4) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 C15 1.464(5) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 C17 1.450(5) . ?
N12 C18 1.347(4) . ?
N12 C22 1.330(4) . ?
N13 H13A 0.8857 . ?
N13 H13B 0.8842 . ?
N13 C20 1.365(4) . ?
N14 H14A 0.8858 . ?
N14 H14B 0.8828 . ?
N14 C21 1.393(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(5) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.516(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.500(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C20 C21 1.416(5) . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
Cl2 O5 1.425(3) . ?
Cl2 O6 1.431(3) . ?
Cl2 O7 1.437(3) . ?
Cl2 O8 1.441(3) . ?
Cl1 O1 1.4297(10) . ?
Cl1 O2 1.4297(9) . ?
Cl1 O3 1.4303(10) . ?
Cl1 O4 1.4300(10) . ?
Cl1A O1A 1.4297(10) . ?
Cl1A O2A 1.4303(10) . ?
Cl1A O3A 1.4298(10) . ?
Cl1A O4A 1.4299(10) . ?
Cl3 O9 1.4300(10) . ?
Cl3 O10 1.4299(10) . ?
Cl3 O11 1.4301(10) . ?
Cl3 O12 1.4298(10) . ?
Cl3A O9A 1.4305(10) . ?
Cl3A O10A 1.4301(9) . ?
Cl3A O11A 1.4311(10) . ?
Cl3A O12A 1.4286(9) . ?
Cl4 O13 1.4304(10) . ?
Cl4 O14 1.4303(10) . ?
Cl4 O15 1.4295(10) . ?
Cl4 O16 1.4296(10) . ?
Cl4A O13A 1.4298(10) . ?
Cl4A O14A 1.4300(10) . ?
Cl4A O15A 1.4305(10) . ?
Cl4A O16A 1.4294(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O8 0.91 2.47 3.241(4) 142.1 4_675 yes
N2 H2A O3A 0.91 2.55 3.074(9) 116.8 1_455 yes
N2 H2B O11 0.91 2.21 3.105(9) 166.7 1_554 yes
N2 H2B O9A 0.91 2.49 3.279(4) 145.9 1_554 yes
N2 H2B O11A 0.91 2.53 3.395(4) 158.3 1_554 yes
N3 H3A N6 0.91 2.32 3.222(4) 171.9 1_455 yes
N3 H3B O10 0.91 2.39 2.966(11) 121.3 3_566 yes
N3 H3B O10A 0.91 2.42 3.061(3) 127.6 3_566 yes
N3 H3B O13 0.91 2.48 3.267(6) 145.2 . yes
N3 H3B O13A 0.91 2.40 2.989(6) 122.7 . yes
N4 H4A O16 0.91 2.12 2.929(5) 147.6 . yes
N4 H4A O16A 0.91 2.25 3.147(6) 170.0 . yes
N4 H4B O6 0.91 2.31 3.119(4) 147.3 4_675 yes
N6 H6A O11A 0.88 2.39 3.122(4) 141.2 3_666 yes
N6 H6B O9 0.88 2.54 3.389(15) 162.7 1_654 yes
N6 H6B O10A 0.88 2.21 3.079(4) 168.7 1_654 yes
N7 H7A O15A 0.89 2.40 3.062(6) 131.8 . yes
N7 H7B O11A 0.88 2.33 3.091(4) 144.0 3_666 yes
C3 H3D O14A 0.99 2.52 3.408(6) 149.1 3_566 yes
C4 H4C O13A 0.99 2.44 3.120(5) 125.4 . yes
C6 H6D O15 0.99 2.58 3.543(6) 163.9 3_666 yes
C6 H6D O16A 0.99 2.59 3.486(7) 149.9 3_666 yes
C8 H8 O9 0.95 2.53 3.360(13) 146.7 1_654 yes
C8 H8 O9A 0.95 2.45 3.326(4) 153.7 1_654 yes
C11 H11 O13 0.95 2.60 3.543(6) 173.3 . yes
N9 H9A O1 0.91 2.34 3.176(5) 152.5 4_476 yes
N9 H9A O3A 0.91 2.46 3.156(10) 133.9 4_476 yes
N9 H9B O4 0.91 2.31 3.209(5) 171.7 4_576 yes
N9 H9B O4A 0.91 2.49 3.389(13) 168.0 4_576 yes
N10 H10A O2A 0.91 2.05 2.837(11) 144.3 4_576 yes
N10 H10B O8 0.91 2.43 3.238(4) 148.6 4_675 yes
N11 H11A O4 0.91 2.28 3.098(5) 150.0 1_455 yes
N11 H11A O4A 0.91 2.20 3.070(8) 160.2 1_455 yes
N11 H11B O7 0.91 2.33 3.191(4) 156.8 4_575 yes
N13 H13A O15 0.89 2.46 3.237(6) 147.4 3_666 yes
N13 H13B O13 0.88 2.31 3.186(6) 169.0 3_566 yes
N14 H14A O7 0.89 2.32 3.144(4) 153.9 4_675 yes
N14 H14B O14 0.88 2.44 3.055(6) 127.0 3_666 yes
N14 H14B O15 0.88 2.54 3.407(7) 166.6 3_666 yes
N14 H14B O15A 0.88 2.20 2.951(6) 142.3 3_666 yes
C12 H12A O3A 0.99 2.52 3.269(13) 132.4 4_476 yes
C13 H13C O9A 0.99 2.49 3.414(4) 154.9 4_675 yes
C14 H14C O12 0.99 2.41 3.179(16) 134.4 4_675 yes
C15 H15A O1A 0.99 2.59 3.494(16) 151.7 1_455 yes
C17 H17A O2A 0.99 2.49 3.462(12) 167.0 4_476 yes
C18 H18 O2 0.95 2.48 3.353(6) 152.0 4_476 yes
C18 H18 O1A 0.95 2.33 3.133(9) 141.3 4_476 yes
C22 H22 O2 0.95 2.54 3.348(6) 142.5 4_576 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 39.3(3) . . . . ?
Cu1 N1 C3 C4 38.1(3) . . . . ?
Cu1 N1 C5 C6 40.3(3) . . . . ?
Cu1 N2 C2 C1 40.0(3) . . . . ?
Cu1 N3 C4 C3 39.0(3) . . . . ?
Cu1 N4 C6 C5 33.8(3) . . . . ?
Cu1 N5 C7 C8 170.9(2) . . . . ?
Cu1 N5 C11 C10 -171.3(2) . . . . ?
N1 Cu1 N2 C2 -15.0(2) . . . . ?
N1 Cu1 N3 C4 -14.6(2) . . . . ?
N1 Cu1 N4 C6 -9.6(2) . . . . ?
N1 C1 C2 N2 -53.7(4) . . . . ?
N1 C3 C4 N3 -51.9(3) . . . . ?
N1 C5 C6 N4 -50.0(3) . . . . ?
N2 Cu1 N1 C1 -13.1(2) . . . . ?
N2 Cu1 N1 C3 107.9(2) . . . . ?
N2 Cu1 N1 C5 -132.4(2) . . . . ?
N2 Cu1 N3 C4 -94.2(2) . . . . ?
N2 Cu1 N4 C6 71.2(2) . . . . ?
N2 Cu1 N5 C7 21.2(3) . . . . ?
N2 Cu1 N5 C11 -167.7(2) . . . . ?
N3 Cu1 N1 C1 -133.7(2) . . . . ?
N3 Cu1 N1 C3 -12.8(2) . . . . ?
N3 Cu1 N1 C5 107.0(2) . . . . ?
N3 Cu1 N2 C2 64.5(2) . . . . ?
N3 Cu1 N4 C6 -88.8(2) . . . . ?
N3 Cu1 N5 C7 142.7(3) . . . . ?
N3 Cu1 N5 C11 -46.2(3) . . . . ?
N4 Cu1 N1 C1 102.9(2) . . . . ?
N4 Cu1 N1 C3 -136.2(2) . . . . ?
N4 Cu1 N1 C5 -16.45(19) . . . . ?
N4 Cu1 N2 C2 -96.1(2) . . . . ?
N4 Cu1 N3 C4 64.9(2) . . . . ?
N4 Cu1 N5 C7 -94.5(3) . . . . ?
N4 Cu1 N5 C11 76.6(2) . . . . ?
N5 Cu1 N2 C2 167.6(2) . . . . ?
N5 Cu1 N3 C4 161.1(2) . . . . ?
N5 Cu1 N4 C6 172.2(2) . . . . ?
N5 C7 C8 C9 0.0(5) . . . . ?
N6 C9 C10 N7 -0.4(5) . . . . ?
N6 C9 C10 C11 176.0(3) . . . . ?
N7 C10 C11 N5 176.7(3) . . . . ?
C1 N1 C3 C4 157.1(3) . . . . ?
C1 N1 C5 C6 -77.3(3) . . . . ?
C3 N1 C1 C2 -79.9(3) . . . . ?
C3 N1 C5 C6 158.4(3) . . . . ?
C5 N1 C1 C2 156.0(3) . . . . ?
C5 N1 C3 C4 -78.9(3) . . . . ?
C7 N5 C11 C10 0.3(5) . . . . ?
C7 C8 C9 N6 -176.1(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 N7 -177.0(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 N5 0.2(5) . . . . ?
C11 N5 C7 C8 -0.4(5) . . . . ?
Cu2 N8 C12 C13 42.2(3) . . . . ?
Cu2 N8 C14 C15 40.7(4) . . . . ?
Cu2 N8 C16 C17 28.6(3) . . . . ?
Cu2 N9 C13 C12 33.3(3) . . . . ?
Cu2 N10 C15 C14 35.1(4) . . . . ?
Cu2 N11 C17 C16 44.5(3) . . . . ?
Cu2 N12 C18 C19 -174.0(3) . . . . ?
Cu2 N12 C22 C21 174.5(2) . . . . ?
N8 Cu2 N9 C13 -8.3(2) . . . . ?
N8 Cu2 N10 C15 -10.8(3) . . . . ?
N8 Cu2 N11 C17 -22.8(2) . . . . ?
N8 C12 C13 N9 -50.8(4) . . . . ?
N8 C14 C15 N10 -51.4(4) . . . . ?
N8 C16 C17 N11 -49.5(4) . . . . ?
N9 Cu2 N8 C12 -18.5(2) . . . . ?
N9 Cu2 N8 C14 101.7(2) . . . . ?
N9 Cu2 N8 C16 -137.7(2) . . . . ?
N9 Cu2 N10 C15 -91.5(3) . . . . ?
N9 Cu2 N11 C17 54.9(3) . . . . ?
N9 Cu2 N12 C18 85.4(3) . . . . ?
N9 Cu2 N12 C22 -87.6(2) . . . . ?
N10 Cu2 N8 C12 -136.4(3) . . . . ?
N10 Cu2 N8 C14 -16.2(2) . . . . ?
N10 Cu2 N8 C16 104.4(2) . . . . ?
N10 Cu2 N9 C13 71.3(3) . . . . ?
N10 Cu2 N11 C17 -103.7(2) . . . . ?
N10 Cu2 N12 C18 -157.2(3) . . . . ?
N10 Cu2 N12 C22 29.9(3) . . . . ?
N11 Cu2 N8 C12 115.8(3) . . . . ?
N11 Cu2 N8 C14 -124.0(2) . . . . ?
N11 Cu2 N8 C16 -3.4(2) . . . . ?
N11 Cu2 N9 C13 -85.7(3) . . . . ?
N11 Cu2 N10 C15 71.1(3) . . . . ?
N11 Cu2 N12 C18 -48.5(3) . . . . ?
N11 Cu2 N12 C22 138.5(2) . . . . ?
N12 Cu2 N9 C13 172.3(2) . . . . ?
N12 Cu2 N10 C15 172.5(3) . . . . ?
N12 Cu2 N11 C17 153.9(2) . . . . ?
N12 C18 C19 C20 0.1(5) . . . . ?
N13 C20 C21 N14 -5.6(5) . . . . ?
N13 C20 C21 C22 178.5(3) . . . . ?
N14 C21 C22 N12 -176.7(3) . . . . ?
C12 N8 C14 C15 157.3(3) . . . . ?
C12 N8 C16 C17 -87.4(4) . . . . ?
C14 N8 C12 C13 -76.2(4) . . . . ?
C14 N8 C16 C17 148.1(3) . . . . ?
C16 N8 C12 C13 159.8(3) . . . . ?
C16 N8 C14 C15 -78.7(4) . . . . ?
C18 N12 C22 C21 1.1(5) . . . . ?
C18 C19 C20 N13 -178.2(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 N14 175.8(3) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 N12 -0.6(5) . . . . ?
C22 N12 C18 C19 -0.9(5) . . . . ?
