#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:50:13 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716330.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_7716330
loop_
_publ_author_name
'Muley, Arabinda'
'Kumbhakar, Sadananda'
'Raut, Rajnikant'
'Mathur, Shobhit'
'Roy, Indrajit'
'Saini, Taruna'
'Misra, Ashish'
'Maji, Somnath'
_publ_section_title
;
 Mononuclear copper(II) complexes with polypyridyl ligands: synthesis,
 characterization, DNA interactions/cleavages and in vitro
 cytotoxicity towards human cancer cells.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11697
_journal_page_last               11712
_journal_paper_doi               10.1039/d4dt00984c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C25 H22 Cu N6), 4(Cl O4), C H Cl3'
_chemical_formula_sum            'C51 H45 Cl7 Cu2 N12 O16'
_chemical_formula_weight         1457.22
_chemical_name_systematic        Cu(PBITA(ClO4)2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.574(3)
_cell_angle_beta                 104.148(2)
_cell_angle_gamma                94.183(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8527(9)
_cell_length_b                   15.5029(12)
_cell_length_c                   16.7785(12)
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.26
_cell_volume                     2980.4(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.211
_diffrn_reflns_theta_min         2.129
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8681.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_preparation       'CuClO4 + PBITA in MeOH'
_exptl_crystal_recrystallization_method 'MeOH and CHCl3 mix'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0832P)²+1.0598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5954
_reflns_number_total             13198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00984c2.cif
_cod_data_source_block           mo_snm_snk_cupbita_0m
_cod_depositor_comments
'Adding full bibliography for 7716330--7716331.cif.'
_cod_database_code               7716330
_shelx_shelxl_version_number     2018/3
_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   0.879
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C6(H6A,H6B), C31(H31A,H31B), C38(H38A,H38B),
 C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N12(H12A), C17(H17), C12(H12), C15(H15), C16(H16), C11(H11), C25(H25),
  C29(H29), C9(H9), C26(H26), C4(H4), C1(H1), C24(H24), C37(H37), C22(H22),
 C28(H28), C10(H10), C42(H42), C27(H27), C2(H2), C34(H34), C3(H3), C50(H50),
 C40(H40), C23(H23), C36(H36), C35(H35), C49(H49), C41(H41), C47(H47), C48(H48)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'In a cryoloop with mineral oil'
_olex2_submission_original_sample_id CuPBITA(ClO4)2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.52932(6) 0.90650(4) 0.77249(4) 0.0536(2) Uani 1 1 d . . . . .
Cu2 Cu 0.21518(6) 0.58524(4) 0.25352(4) 0.0576(2) Uani 1 1 d . . . . .
Cl3 Cl 0.41022(14) 0.82865(9) 0.31703(9) 0.0628(4) Uani 1 1 d . . . . .
Cl2 Cl 1.11501(15) 0.92896(12) 0.86852(10) 0.0731(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6322(2) 0.67275(12) 0.66368(11) 0.0977(7) Uani 1 1 d . . . . .
Cl4 Cl 0.2096(2) 0.4301(2) -0.12401(14) 0.1141(8) Uani 1 1 d . . . . .
Cl5 Cl 0.75493(19) 0.76312(13) 0.47180(14) 0.1045(6) Uani 1 1 d . . . . .
Cl6 Cl 0.8107(2) 0.91130(14) 0.38273(15) 0.1222(8) Uani 1 1 d . . . . .
Cl7 Cl 0.8028(2) 0.73958(16) 0.31366(16) 0.1278(8) Uani 1 1 d . . . . .
N4 N 0.6351(4) 0.9277(3) 0.7006(3) 0.0520(11) Uani 1 1 d . . . . .
N5 N 0.4134(4) 0.8929(3) 0.6646(3) 0.0544(12) Uani 1 1 d . . . . .
N3 N 0.4915(4) 1.0078(3) 0.8410(3) 0.0562(12) Uani 1 1 d . . . . .
N2 N 0.6843(4) 0.9178(3) 0.8594(3) 0.0599(12) Uani 1 1 d . . . . .
N11 N 0.2352(5) 0.5928(3) 0.3744(3) 0.0607(13) Uani 1 1 d . . . . .
N10 N 0.3820(4) 0.5728(3) 0.2904(3) 0.0601(12) Uani 1 1 d . . . . .
O10 O 0.3414(4) 0.8665(3) 0.2481(3) 0.1014(16) Uani 1 1 d . . . . .
N7 N 0.1372(4) 0.6925(3) 0.2042(3) 0.0598(12) Uani 1 1 d . . . . .
N8 N 0.2523(5) 0.5772(3) 0.1410(3) 0.0683(14) Uani 1 1 d . . . . .
O11 O 0.4911(4) 0.8928(3) 0.3656(3) 0.0987(16) Uani 1 1 d . . . . .
N6 N 0.3899(5) 0.8766(3) 0.5303(3) 0.0646(13) Uani 1 1 d . . . . .
H6 H 0.406524 0.873997 0.483264 0.078 Uiso 1 1 calc R U . . .
N9 N 0.1141(4) 0.4721(3) 0.2107(3) 0.0660(13) Uani 1 1 d . . . . .
N1 N 0.5066(5) 0.7934(3) 0.8333(3) 0.0655(13) Uani 1 1 d . . . . .
O9 O 0.4728(5) 0.7646(3) 0.2891(3) 0.1030(16) Uani 1 1 d . . . . .
N12 N 0.3585(7) 0.6117(3) 0.4961(3) 0.0864(18) Uani 1 1 d . . . . .
H12A H 0.423342 0.616835 0.533071 0.104 Uiso 1 1 calc R U . . .
C19 C 0.4659(5) 0.8946(3) 0.6031(3) 0.0540(14) Uani 1 1 d . . . . .
C18 C 0.5903(5) 0.9179(3) 0.6198(3) 0.0509(14) Uani 1 1 d . . . . .
C14 C 0.7457(5) 0.9519(4) 0.7325(4) 0.0569(14) Uani 1 1 d . . . . .
C17 C 0.6607(6) 0.9324(4) 0.5665(4) 0.0644(16) Uani 1 1 d . . . . .
H17 H 0.630319 0.925684 0.510043 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2958(5) 0.8736(4) 0.6286(4) 0.0585(15) Uani 1 1 d . . . . .
C8 C 0.5781(5) 1.0289(4) 0.9081(3) 0.0569(15) Uani 1 1 d . . . . .
C12 C 0.4068(6) 1.0592(4) 0.8173(4) 0.0675(17) Uani 1 1 d . . . . .
H12 H 0.346638 1.043554 0.771275 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6670(5) 0.9644(4) 0.9321(3) 0.0680(17) Uani 1 1 d . . . . .
H7A H 0.740568 0.993789 0.961714 0.082 Uiso 1 1 calc R U . . .
H7B H 0.641876 0.923099 0.968499 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2799(6) 0.8630(4) 0.5445(4) 0.0613(16) Uani 1 1 d . . . . .
C44 C 0.3464(6) 0.5983(3) 0.4153(4) 0.0630(16) Uani 1 1 d . . . . .
O7 O 1.0310(5) 0.8884(4) 0.8034(4) 0.136(2) Uani 1 1 d . . . . .
O5 O 1.0719(6) 0.9284(5) 0.9374(4) 0.149(2) Uani 1 1 d . . . . .
C30 C 0.1660(6) 0.7162(4) 0.1341(4) 0.0664(17) Uani 1 1 d . . . . .
C15 C 0.8205(5) 0.9674(4) 0.6821(4) 0.0667(16) Uani 1 1 d . . . . .
H15 H 0.898913 0.984411 0.704271 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6066(7) 0.7714(4) 0.8818(4) 0.0682(17) Uani 1 1 d . . . . .
O12 O 0.3390(6) 0.7889(4) 0.3652(3) 0.131(2) Uani 1 1 d . . . . .
C43 C 0.4332(6) 0.5841(4) 0.3707(4) 0.0648(16) Uani 1 1 d . . . . .
O1 O 0.6471(6) 0.6375(4) 0.7415(3) 0.136(2) Uani 1 1 d . . . . .
C45 C 0.1719(7) 0.6039(4) 0.4341(4) 0.0695(18) Uani 1 1 d . . . . .
C16 C 0.7774(6) 0.9572(4) 0.5984(4) 0.0722(18) Uani 1 1 d . . . . .
H16 H 0.826639 0.966934 0.563458 0.087 Uiso 1 1 calc R U . . .
C13 C 0.7740(5) 0.9664(4) 0.8245(4) 0.0668(16) Uani 1 1 d . . . . .
H13A H 0.850450 0.946949 0.848965 0.080 Uiso 1 1 calc R U . . .
H13B H 0.775876 1.027677 0.837409 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1116(6) 0.4535(4) 0.1324(4) 0.0697(17) Uani 1 1 d . . . . .
C6 C 0.7130(6) 0.8278(4) 0.8779(4) 0.0735(18) Uani 1 1 d . . . . .
H6A H 0.770443 0.827104 0.930080 0.088 Uiso 1 1 calc R U . . .
H6B H 0.746835 0.805209 0.835627 0.088 Uiso 1 1 calc R U . . .
C39 C 0.4432(7) 0.5551(4) 0.2363(5) 0.0749(19) Uani 1 1 d . . . . .
C11 C 0.4054(7) 1.1374(5) 0.8600(5) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.344919 1.173201 0.842922 0.098 Uiso 1 1 calc R U . . .
C25 C 0.2020(6) 0.8684(4) 0.6647(5) 0.0779(19) Uani 1 1 d . . . . .
H25 H 0.211793 0.876430 0.721006 0.093 Uiso 1 1 calc R U . . .
C29 C 0.1191(7) 0.7840(4) 0.0880(4) 0.078(2) Uani 1 1 d . . . . .
H29 H 0.140593 0.798332 0.039845 0.094 Uiso 1 1 calc R U . . .
C9 C 0.5805(6) 1.1048(4) 0.9517(4) 0.0711(18) Uani 1 1 d . . . . .
H9 H 0.640548 1.119194 0.998149 0.085 Uiso 1 1 calc R U . . .
C26 C 0.0592(6) 0.7383(4) 0.2287(4) 0.0753(18) Uani 1 1 d . . . . .
H26 H 0.037778 0.722854 0.276645 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6108(8) 0.6994(5) 0.9296(4) 0.085(2) Uani 1 1 d . . . . .
H4 H 0.680819 0.684986 0.963822 0.102 Uiso 1 1 calc R U . . .
C31 C 0.2615(7) 0.6679(4) 0.1150(4) 0.078(2) Uani 1 1 d . . . . .
H31A H 0.256075 0.668876 0.056415 0.094 Uiso 1 1 calc R U . . .
H31B H 0.336654 0.695927 0.143434 0.094 Uiso 1 1 calc R U . . .
C38 C 0.3656(6) 0.5364(4) 0.1501(4) 0.081(2) Uani 1 1 d . . . . .
H38A H 0.405149 0.559214 0.109652 0.098 Uiso 1 1 calc R U . . .
H38B H 0.350527 0.474327 0.140343 0.098 Uiso 1 1 calc R U . . .
C32 C 0.1531(7) 0.5250(4) 0.0868(4) 0.086(2) Uani 1 1 d . . . . .
H32A H 0.089932 0.561491 0.065900 0.103 Uiso 1 1 calc R U . . .
H32B H 0.177286 0.501626 0.040331 0.103 Uiso 1 1 calc R U . . .
C1 C 0.4090(7) 0.7449(4) 0.8300(4) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.339651 0.760550 0.795815 0.097 Uiso 1 1 calc R U . . .
C24 C 0.0940(6) 0.8508(4) 0.6121(5) 0.087(2) Uani 1 1 d . . . . .
H24 H 0.028383 0.847301 0.633361 0.104 Uiso 1 1 calc R U . . .
C37 C 0.0716(6) 0.4121(4) 0.2535(4) 0.081(2) Uani 1 1 d . . . . .
H37 H 0.075477 0.424002 0.308558 0.098 Uiso 1 1 calc R U . . .
O2 O 0.7162(7) 0.7426(4) 0.6681(4) 0.150(3) Uani 1 1 d . . . . .
C22 C 0.1710(7) 0.8438(4) 0.4915(5) 0.086(2) Uani 1 1 d . . . . .
H22 H 0.161131 0.835544 0.435154 0.103 Uiso 1 1 calc R U . . .
C28 C 0.0403(7) 0.8296(5) 0.1148(5) 0.089(2) Uani 1 1 d . . . . .
H28 H 0.007268 0.875706 0.085185 0.107 Uiso 1 1 calc R U . . .
C10 C 0.4929(7) 1.1593(5) 0.9259(5) 0.084(2) Uani 1 1 d . . . . .
H10 H 0.494461 1.211458 0.954239 0.100 Uiso 1 1 calc R U . . .
O4 O 0.6442(8) 0.6092(4) 0.6079(4) 0.163(3) Uani 1 1 d . . . . .
C42 C 0.5499(7) 0.5789(4) 0.3990(5) 0.088(2) Uani 1 1 d . . . . .
H42 H 0.585467 0.586734 0.454756 0.106 Uiso 1 1 calc R U . . .
C46 C 0.2490(9) 0.6159(4) 0.5096(4) 0.083(2) Uani 1 1 d . . . . .
C27 C 0.0105(6) 0.8059(4) 0.1867(5) 0.087(2) Uani 1 1 d . . . . .
H27 H -0.042737 0.836291 0.206050 0.104 Uiso 1 1 calc R U . . .
C2 C 0.4072(8) 0.6710(5) 0.8761(5) 0.095(2) Uani 1 1 d . . . . .
H2 H 0.337956 0.637378 0.873034 0.114 Uiso 1 1 calc R U . . .
C34 C 0.0658(7) 0.3742(5) 0.0955(4) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.066091 0.362186 0.041120 0.104 Uiso 1 1 calc R U . . .
C3 C 0.5085(10) 0.6493(5) 0.9253(5) 0.103(3) Uani 1 1 d . . . . .
H3 H 0.509353 0.600110 0.956678 0.123 Uiso 1 1 calc R U . . .
C50 C 0.0532(8) 0.6024(4) 0.4263(5) 0.089(2) Uani 1 1 d . . . . .
H50 H -0.000170 0.594712 0.375460 0.107 Uiso 1 1 calc R U . . .
C40 C 0.5625(8) 0.5500(5) 0.2608(7) 0.097(2) Uani 1 1 d . . . . .
H40 H 0.605564 0.538929 0.222853 0.117 Uiso 1 1 calc R U . . .
C23 C 0.0797(7) 0.8380(5) 0.5272(6) 0.101(3) Uani 1 1 d . . . . .
H23 H 0.004865 0.824971 0.494220 0.122 Uiso 1 1 calc R U . . .
C36 C 0.0222(8) 0.3332(5) 0.2198(5) 0.109(3) Uani 1 1 d . . . . .
H36 H -0.009559 0.293429 0.250964 0.131 Uiso 1 1 calc R U . . .
C35 C 0.0202(7) 0.3138(5) 0.1401(5) 0.103(3) Uani 1 1 d . . . . .
H35 H -0.011781 0.260243 0.116349 0.123 Uiso 1 1 calc R U . . .
C51 C 0.7426(6) 0.8054(5) 0.3749(5) 0.092(2) Uani 1 1 d . . . . .
H51 H 0.659578 0.808034 0.348490 0.111 Uiso 1 1 calc R U . . .
C49 C 0.0177(10) 0.6131(5) 0.4991(7) 0.122(3) Uani 1 1 d . . . . .
H49 H -0.061315 0.612585 0.497616 0.146 Uiso 1 1 calc R U . . .
O3 O 0.5217(7) 0.7056(5) 0.6360(6) 0.200(4) Uani 1 1 d . . . . .
C41 C 0.6153(7) 0.5618(5) 0.3432(8) 0.108(3) Uani 1 1 d . . . . .
H41 H 0.695474 0.558275 0.361625 0.129 Uiso 1 1 calc R U . . .
C47 C 0.2168(12) 0.6277(6) 0.5819(5) 0.124(4) Uani 1 1 d . . . . .
H47 H 0.271051 0.637178 0.632200 0.148 Uiso 1 1 calc R U . . .
C48 C 0.1019(15) 0.6246(7) 0.5749(7) 0.145(5) Uani 1 1 d . . . . .
H48 H 0.075836 0.630341 0.622500 0.174 Uiso 1 1 calc R U . . .
O8 O 1.2134(6) 0.8859(6) 0.8808(4) 0.190(4) Uani 1 1 d . . . . .
O6 O 1.1370(8) 1.0105(5) 0.8485(6) 0.206(4) Uani 1 1 d . . . . .
O13 O 0.1756(6) 0.4440(6) -0.2053(4) 0.165(3) Uani 1 1 d . . . . .
O14 O 0.1292(7) 0.3968(5) -0.0858(4) 0.188(4) Uani 1 1 d . . . . .
O16 O 0.2788(14) 0.4902(8) -0.0749(7) 0.342(11) Uani 1 1 d . . . . .
O15 O 0.2915(13) 0.3843(16) -0.1144(8) 0.417(15) 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'
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
N4 Cu1 N5 81.15(19) . . ?
N4 Cu1 N3 120.10(18) . . ?
N4 Cu1 N2 80.89(19) . . ?
N4 Cu1 N1 126.30(19) . . ?
N5 Cu1 N3 110.24(19) . . ?
N5 Cu1 N2 161.54(19) . . ?
N5 Cu1 N1 105.4(2) . . ?
N2 Cu1 N3 82.64(19) . . ?
N2 Cu1 N1 82.1(2) . . ?
N1 Cu1 N3 107.50(18) . . ?
N11 Cu2 N7 107.97(19) . . ?
N11 Cu2 N8 161.3(2) . . ?
N11 Cu2 N9 107.52(19) . . ?
N10 Cu2 N11 79.9(2) . . ?
N10 Cu2 N7 126.83(19) . . ?
N10 Cu2 N8 81.4(2) . . ?
N10 Cu2 N9 114.97(19) . . ?
N7 Cu2 N9 112.15(19) . . ?
N8 Cu2 N7 82.0(2) . . ?
N8 Cu2 N9 82.0(2) . . ?
O10 Cl3 O11 109.9(3) . . ?
O10 Cl3 O9 108.4(3) . . ?
O10 Cl3 O12 110.5(4) . . ?
O9 Cl3 O11 109.2(3) . . ?
O12 Cl3 O11 109.7(3) . . ?
O12 Cl3 O9 109.0(4) . . ?
O5 Cl2 O7 108.9(4) . . ?
O8 Cl2 O7 108.7(4) . . ?
O8 Cl2 O5 111.1(5) . . ?
O6 Cl2 O7 108.3(6) . . ?
O6 Cl2 O5 109.6(5) . . ?
O6 Cl2 O8 110.2(6) . . ?
O1 Cl1 O2 108.7(4) . . ?
O1 Cl1 O3 112.2(6) . . ?
O2 Cl1 O3 107.0(5) . . ?
O4 Cl1 O1 109.2(4) . . ?
O4 Cl1 O2 110.9(5) . . ?
O4 Cl1 O3 108.9(5) . . ?
O13 Cl4 O14 118.4(5) . . ?
O16 Cl4 O13 119.2(7) . . ?
O16 Cl4 O14 108.8(5) . . ?
O15 Cl4 O13 106.5(7) . . ?
O15 Cl4 O14 110.4(9) . . ?
O15 Cl4 O16 89.3(12) . . ?
C18 N4 Cu1 117.6(4) . . ?
C14 N4 Cu1 119.9(4) . . ?
C14 N4 C18 122.5(5) . . ?
C19 N5 Cu1 111.0(4) . . ?
C19 N5 C20 105.7(5) . . ?
C20 N5 Cu1 142.9(4) . . ?
C8 N3 Cu1 112.2(4) . . ?
C12 N3 Cu1 126.4(4) . . ?
C12 N3 C8 120.0(5) . . ?
C7 N2 Cu1 108.3(3) . . ?
C7 N2 C13 110.9(5) . . ?
C7 N2 C6 111.8(5) . . ?
C13 N2 Cu1 108.9(3) . . ?
C6 N2 Cu1 104.8(4) . . ?
C6 N2 C13 111.9(5) . . ?
C44 N11 Cu2 112.5(4) . . ?
C44 N11 C45 105.4(5) . . ?
C45 N11 Cu2 141.5(5) . . ?
C43 N10 Cu2 118.4(4) . . ?
C39 N10 Cu2 120.2(5) . . ?
C39 N10 C43 121.4(6) . . ?
C30 N7 Cu2 113.0(4) . . ?
C26 N7 Cu2 129.8(4) . . ?
C26 N7 C30 117.1(6) . . ?
C31 N8 Cu2 104.8(4) . . ?
C31 N8 C38 111.3(5) . . ?
C38 N8 Cu2 109.2(4) . . ?
C32 N8 Cu2 106.4(4) . . ?
C32 N8 C31 112.4(5) . . ?
C32 N8 C38 112.3(5) . . ?
C19 N6 H6 126.2 . . ?
C19 N6 C21 107.7(5) . . ?
C21 N6 H6 126.2 . . ?
C33 N9 Cu2 112.2(4) . . ?
C37 N9 Cu2 128.3(4) . . ?
C37 N9 C33 118.4(5) . . ?
C5 N1 Cu1 111.9(4) . . ?
C1 N1 Cu1 128.5(5) . . ?
C1 N1 C5 119.6(6) . . ?
C44 N12 H12A 125.9 . . ?
C44 N12 C46 108.2(6) . . ?
C46 N12 H12A 125.9 . . ?
N5 C19 N6 111.8(5) . . ?
N5 C19 C18 119.6(5) . . ?
N6 C19 C18 128.5(5) . . ?
N4 C18 C19 109.9(5) . . ?
N4 C18 C17 120.0(5) . . ?
C17 C18 C19 130.1(5) . . ?
N4 C14 C15 120.1(5) . . ?
N4 C14 C13 113.0(5) . . ?
C15 C14 C13 126.7(6) . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.8(6) . . ?
C16 C17 H17 120.6 . . ?
N5 C20 C25 129.3(6) . . ?
C21 C20 N5 109.2(6) . . ?
C21 C20 C25 121.5(6) . . ?
N3 C8 C7 115.9(5) . . ?
N3 C8 C9 120.7(6) . . ?
C9 C8 C7 123.4(6) . . ?
N3 C12 H12 119.3 . . ?
N3 C12 C11 121.3(6) . . ?
C11 C12 H12 119.3 . . ?
N2 C7 C8 111.4(5) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N6 C21 C20 105.7(5) . . ?
N6 C21 C22 131.7(6) . . ?
C20 C21 C22 122.6(7) . . ?
N11 C44 N12 111.6(6) . . ?
N11 C44 C43 118.4(6) . . ?
N12 C44 C43 129.9(7) . . ?
N7 C30 C29 123.0(7) . . ?
N7 C30 C31 114.0(5) . . ?
C29 C30 C31 122.7(6) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(6) . . ?
C16 C15 H15 120.5 . . ?
N1 C5 C6 115.5(6) . . ?
N1 C5 C4 121.5(7) . . ?
C4 C5 C6 122.9(7) . . ?
N10 C43 C44 109.7(6) . . ?
N10 C43 C42 120.6(7) . . ?
C42 C43 C44 129.6(7) . . ?
C46 C45 N11 108.7(7) . . ?
C46 C45 C50 120.9(7) . . ?
C50 C45 N11 130.4(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
N2 C13 C14 110.2(5) . . ?
N2 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N9 C33 C32 115.5(5) . . ?
N9 C33 C34 121.8(6) . . ?
C34 C33 C32 122.5(6) . . ?
N2 C6 C5 111.2(5) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N10 C39 C38 112.3(6) . . ?
N10 C39 C40 121.0(7) . . ?
C40 C39 C38 126.6(7) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.7(7) . . ?
C10 C11 H11 120.7 . . ?
C20 C25 H25 122.0 . . ?
C24 C25 C20 115.9(7) . . ?
C24 C25 H25 122.0 . . ?
C30 C29 H29 120.7 . . ?
C28 C29 C30 118.5(7) . . ?
C28 C29 H29 120.7 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(6) . . ?
C10 C9 H9 120.4 . . ?
N7 C26 H26 118.5 . . ?
N7 C26 C27 122.9(7) . . ?
C27 C26 H26 118.5 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(8) . . ?
C3 C4 H4 120.9 . . ?
N8 C31 C30 110.3(5) . . ?
N8 C31 H31A 109.6 . . ?
N8 C31 H31B 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N8 C38 C39 110.0(5) . . ?
N8 C38 H38A 109.7 . . ?
N8 C38 H38B 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
N8 C32 H32A 109.6 . . ?
N8 C32 H32B 109.6 . . ?
C33 C32 N8 110.4(5) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(7) . . ?
C2 C1 H1 119.1 . . ?
C25 C24 H24 119.0 . . ?
C25 C24 C23 121.9(7) . . ?
C23 C24 H24 119.0 . . ?
N9 C37 H37 118.7 . . ?
N9 C37 C36 122.6(7) . . ?
C36 C37 H37 118.7 . . ?
C21 C22 H22 122.2 . . ?
C23 C22 C21 115.6(7) . . ?
C23 C22 H22 122.2 . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 118.9(7) . . ?
C27 C28 H28 120.5 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C43 C42 H42 120.6 . . ?
C43 C42 C41 118.8(8) . . ?
C41 C42 H42 120.6 . . ?
C45 C46 N12 106.1(6) . . ?
C45 C46 C47 124.2(10) . . ?
C47 C46 N12 129.7(9) . . ?
C26 C27 C28 119.5(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(8) . . ?
C3 C2 H2 120.9 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(7) . . ?
C35 C34 H34 120.5 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 H3 119.7 . . ?
C45 C50 H50 121.9 . . ?
C45 C50 C49 116.2(8) . . ?
C49 C50 H50 121.9 . . ?
C39 C40 H40 121.1 . . ?
C41 C40 C39 117.7(8) . . ?
C41 C40 H40 121.1 . . ?
C24 C23 H23 118.8 . . ?
C22 C23 C24 122.4(7) . . ?
C22 C23 H23 118.8 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.2(7) . . ?
C35 C36 H36 120.4 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(7) . . ?
C36 C35 H35 120.5 . . ?
Cl5 C51 Cl6 110.6(4) . . ?
Cl5 C51 Cl7 111.1(4) . . ?
Cl5 C51 H51 108.3 . . ?
Cl6 C51 H51 108.3 . . ?
Cl7 C51 Cl6 110.2(4) . . ?
Cl7 C51 H51 108.3 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 119.9(10) . . ?
C48 C49 H49 120.0 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.5(8) . . ?
C40 C41 H41 119.8 . . ?
C46 C47 H47 122.4 . . ?
C48 C47 C46 115.1(11) . . ?
C48 C47 H47 122.4 . . ?
C49 C48 H48 118.2 . . ?
C47 C48 C49 123.6(10) . . ?
C47 C48 H48 118.2 . . ?
Cl4 O16 O15 43.0(5) . . ?
Cl4 O15 O16 47.7(10) . . ?
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 N4 1.955(5) . ?
Cu1 N5 1.986(4) . ?
Cu1 N3 2.075(5) . ?
Cu1 N2 2.043(5) . ?
Cu1 N1 2.071(5) . ?
Cu2 N11 1.985(5) . ?
Cu2 N10 1.947(5) . ?
Cu2 N7 2.046(5) . ?
Cu2 N8 2.044(5) . ?
Cu2 N9 2.068(5) . ?
Cl3 O10 1.404(5) . ?
Cl3 O11 1.426(4) . ?
Cl3 O9 1.423(5) . ?
Cl3 O12 1.418(5) . ?
Cl2 O7 1.394(5) . ?
Cl2 O5 1.373(6) . ?
Cl2 O8 1.359(6) . ?
Cl2 O6 1.335(7) . ?
Cl1 O1 1.397(5) . ?
Cl1 O2 1.405(7) . ?
Cl1 O4 1.390(6) . ?
Cl1 O3 1.412(7) . ?
Cl4 O13 1.349(6) . ?
Cl4 O14 1.350(6) . ?
Cl4 O16 1.327(9) . ?
Cl4 O15 1.224(15) . ?
Cl5 C51 1.736(8) . ?
Cl6 C51 1.764(8) . ?
Cl7 C51 1.746(7) . ?
N4 C18 1.333(6) . ?
N4 C14 1.315(7) . ?
N5 C19 1.329(7) . ?
N5 C20 1.386(7) . ?
N3 C8 1.344(7) . ?
N3 C12 1.315(7) . ?
N2 C7 1.474(7) . ?
N2 C13 1.496(7) . ?
N2 C6 1.478(7) . ?
N11 C44 1.325(7) . ?
N11 C45 1.407(8) . ?
N10 C43 1.339(7) . ?
N10 C39 1.331(8) . ?
N7 C30 1.348(7) . ?
N7 C26 1.342(7) . ?
N8 C31 1.482(7) . ?
N8 C38 1.501(8) . ?
N8 C32 1.479(8) . ?
N6 H6 0.8600 . ?
N6 C19 1.342(7) . ?
N6 C21 1.383(8) . ?
N9 C33 1.334(7) . ?
N9 C37 1.325(7) . ?
N1 C5 1.333(8) . ?
N1 C1 1.322(8) . ?
N12 H12A 0.8600 . ?
N12 C44 1.340(7) . ?
N12 C46 1.376(9) . ?
C19 C18 1.450(8) . ?
C18 C17 1.373(8) . ?
C14 C15 1.378(8) . ?
C14 C13 1.507(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.379(8) . ?
C20 C21 1.383(8) . ?
C20 C25 1.387(9) . ?
C8 C7 1.493(8) . ?
C8 C9 1.375(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.406(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C21 C22 1.387(9) . ?
C44 C43 1.440(9) . ?
C30 C29 1.379(8) . ?
C30 C31 1.497(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(8) . ?
C5 C6 1.497(9) . ?
C5 C4 1.378(9) . ?
C43 C42 1.357(9) . ?
C45 C46 1.371(9) . ?
C45 C50 1.379(9) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C33 C32 1.475(9) . ?
C33 C34 1.383(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C39 C38 1.525(9) . ?
C39 C40 1.381(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.339(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.373(9) . ?
C29 H29 0.9300 . ?
C29 C28 1.367(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.355(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.391(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.402(11) . ?
C37 H37 0.9300 . ?
C37 C36 1.370(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.358(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(10) . ?
C10 H10 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.389(11) . ?
C46 C47 1.373(10) . ?
C27 H27 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.348(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(10) . ?
C3 H3 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.398(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(11) . ?
C23 H23 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.362(10) . ?
C35 H35 0.9300 . ?
C51 H51 0.9800 . ?
C49 H49 0.9300 . ?
C49 C48 1.412(15) . ?
C41 H41 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.336(15) . ?
C48 H48 0.9300 . ?
O16 O15 1.79(2) . ?
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 N4 C18 C19 1.5(5) . . . . ?
Cu1 N4 C18 C17 179.7(4) . . . . ?
Cu1 N4 C14 C15 -179.7(4) . . . . ?
Cu1 N4 C14 C13 -4.2(6) . . . . ?
Cu1 N5 C19 N6 173.6(3) . . . . ?
Cu1 N5 C19 C18 -9.0(6) . . . . ?
Cu1 N5 C20 C21 -170.6(5) . . . . ?
Cu1 N5 C20 C25 12.4(10) . . . . ?
Cu1 N3 C8 C7 -15.0(6) . . . . ?
Cu1 N3 C8 C9 166.6(5) . . . . ?
Cu1 N3 C12 C11 -164.8(5) . . . . ?
Cu1 N2 C7 C8 -32.4(6) . . . . ?
Cu1 N2 C13 C14 -28.7(5) . . . . ?
Cu1 N2 C6 C5 -40.6(5) . . . . ?
Cu1 N1 C5 C6 -3.9(6) . . . . ?
Cu1 N1 C5 C4 178.3(5) . . . . ?
Cu1 N1 C1 C2 -178.7(5) . . . . ?
Cu2 N11 C44 N12 174.0(4) . . . . ?
Cu2 N11 C44 C43 -9.9(6) . . . . ?
Cu2 N11 C45 C46 -170.7(5) . . . . ?
Cu2 N11 C45 C50 10.7(11) . . . . ?
Cu2 N10 C43 C44 4.0(6) . . . . ?
Cu2 N10 C43 C42 -177.8(5) . . . . ?
Cu2 N10 C39 C38 -6.8(7) . . . . ?
Cu2 N10 C39 C40 177.0(5) . . . . ?
Cu2 N7 C30 C29 176.6(5) . . . . ?
Cu2 N7 C30 C31 -8.9(6) . . . . ?
Cu2 N7 C26 C27 -176.4(5) . . . . ?
Cu2 N8 C31 C30 -42.5(6) . . . . ?
Cu2 N8 C38 C39 -28.2(6) . . . . ?
Cu2 N8 C32 C33 -38.7(6) . . . . ?
Cu2 N9 C33 C32 -15.1(7) . . . . ?
Cu2 N9 C33 C34 169.1(5) . . . . ?
Cu2 N9 C37 C36 -168.9(6) . . . . ?
N4 C18 C17 C16 -0.1(8) . . . . ?
N4 C14 C15 C16 0.1(9) . . . . ?
N4 C14 C13 N2 22.2(7) . . . . ?
N5 C19 C18 N4 5.2(7) . . . . ?
N5 C19 C18 C17 -172.7(5) . . . . ?
N5 C20 C21 N6 -0.3(6) . . . . ?
N5 C20 C21 C22 -179.5(5) . . . . ?
N5 C20 C25 C24 177.8(6) . . . . ?
N3 C8 C7 N2 32.4(7) . . . . ?
N3 C8 C9 C10 -0.1(9) . . . . ?
N3 C12 C11 C10 0.3(10) . . . . ?
N11 C44 C43 N10 4.2(7) . . . . ?
N11 C44 C43 C42 -173.9(6) . . . . ?
N11 C45 C46 N12 -0.3(7) . . . . ?
N11 C45 C46 C47 -179.2(7) . . . . ?
N11 C45 C50 C49 178.0(6) . . . . ?
N10 C43 C42 C41 0.1(10) . . . . ?
N10 C39 C38 N8 23.3(7) . . . . ?
N10 C39 C40 C41 1.4(10) . . . . ?
N7 C30 C29 C28 0.4(9) . . . . ?
N7 C30 C31 N8 35.4(7) . . . . ?
N7 C26 C27 C28 0.6(11) . . . . ?
N6 C19 C18 N4 -177.9(5) . . . . ?
N6 C19 C18 C17 4.2(9) . . . . ?
N6 C21 C22 C23 -177.6(7) . . . . ?
N9 C33 C32 N8 36.9(9) . . . . ?
N9 C33 C34 C35 1.1(11) . . . . ?
N9 C37 C36 C35 2.5(13) . . . . ?
N1 C5 C6 N2 30.9(7) . . . . ?
N1 C5 C4 C3 1.0(9) . . . . ?
N1 C1 C2 C3 0.1(11) . . . . ?
N12 C44 C43 N10 179.4(5) . . . . ?
N12 C44 C43 C42 1.4(11) . . . . ?
N12 C46 C47 C48 -176.9(8) . . . . ?
C19 N5 C20 C21 0.6(6) . . . . ?
C19 N5 C20 C25 -176.4(6) . . . . ?
C19 N6 C21 C20 -0.2(6) . . . . ?
C19 N6 C21 C22 178.9(6) . . . . ?
C19 C18 C17 C16 177.7(5) . . . . ?
C18 N4 C14 C15 -0.6(8) . . . . ?
C18 N4 C14 C13 174.8(5) . . . . ?
C18 C17 C16 C15 -0.4(9) . . . . ?
C14 N4 C18 C19 -177.6(5) . . . . ?
C14 N4 C18 C17 0.6(8) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C20 N5 C19 N6 -0.8(6) . . . . ?
C20 N5 C19 C18 176.6(5) . . . . ?
C20 C21 C22 C23 1.4(10) . . . . ?
C20 C25 C24 C23 0.6(10) . . . . ?
C8 N3 C12 C11 1.0(9) . . . . ?
C8 C9 C10 C11 1.4(10) . . . . ?
C12 N3 C8 C7 177.3(5) . . . . ?
C12 N3 C8 C9 -1.1(8) . . . . ?
C12 C11 C10 C9 -1.5(10) . . . . ?
C7 N2 C13 C14 -147.8(5) . . . . ?
C7 N2 C6 C5 76.5(6) . . . . ?
C7 C8 C9 C10 -178.4(6) . . . . ?
C21 N6 C19 N5 0.6(6) . . . . ?
C21 N6 C19 C18 -176.5(5) . . . . ?
C21 C20 C25 C24 1.1(9) . . . . ?
C21 C22 C23 C24 0.3(11) . . . . ?
C44 N11 C45 C46 0.1(6) . . . . ?
C44 N11 C45 C50 -178.6(6) . . . . ?
C44 N12 C46 C45 0.4(7) . . . . ?
C44 N12 C46 C47 179.2(7) . . . . ?
C44 C43 C42 C41 177.9(6) . . . . ?
C30 N7 C26 C27 -0.4(9) . . . . ?
C30 C29 C28 C27 -0.2(10) . . . . ?
C15 C14 C13 N2 -162.7(6) . . . . ?
C5 N1 C1 C2 0.3(9) . . . . ?
C5 C4 C3 C2 -0.6(11) . . . . ?
C43 N10 C39 C38 174.5(5) . . . . ?
C43 N10 C39 C40 -1.7(9) . . . . ?
C43 C42 C41 C40 -0.2(11) . . . . ?
C45 N11 C44 N12 0.2(6) . . . . ?
C45 N11 C44 C43 176.3(5) . . . . ?
C45 C46 C47 C48 1.6(13) . . . . ?
C45 C50 C49 C48 0.1(11) . . . . ?
C13 N2 C7 C8 87.0(6) . . . . ?
C13 N2 C6 C5 -158.5(5) . . . . ?
C13 C14 C15 C16 -174.7(6) . . . . ?
C33 N9 C37 C36 -2.1(11) . . . . ?
C33 C34 C35 C36 -0.6(13) . . . . ?
C6 N2 C7 C8 -147.5(5) . . . . ?
C6 N2 C13 C14 86.7(6) . . . . ?
C6 C5 C4 C3 -176.6(6) . . . . ?
C39 N10 C43 C44 -177.4(5) . . . . ?
C39 N10 C43 C42 0.9(9) . . . . ?
C39 C40 C41 C42 -0.5(11) . . . . ?
C25 C20 C21 N6 177.0(5) . . . . ?
C25 C20 C21 C22 -2.2(9) . . . . ?
C25 C24 C23 C22 -1.4(12) . . . . ?
C29 C30 C31 N8 -150.1(6) . . . . ?
C29 C28 C27 C26 -0.3(11) . . . . ?
C9 C8 C7 N2 -149.2(6) . . . . ?
C26 N7 C30 C29 -0.1(9) . . . . ?
C26 N7 C30 C31 174.4(5) . . . . ?
C4 C5 C6 N2 -151.4(6) . . . . ?
C31 N8 C38 C39 87.0(6) . . . . ?
C31 N8 C32 C33 -152.9(6) . . . . ?
C31 C30 C29 C28 -173.7(6) . . . . ?
C38 N8 C31 C30 -160.4(5) . . . . ?
C38 N8 C32 C33 80.7(7) . . . . ?
C38 C39 C40 C41 -174.2(7) . . . . ?
C32 N8 C31 C30 72.6(6) . . . . ?
C32 N8 C38 C39 -146.0(5) . . . . ?
C32 C33 C34 C35 -174.5(7) . . . . ?
C1 N1 C5 C6 176.9(5) . . . . ?
C1 N1 C5 C4 -0.9(9) . . . . ?
C1 C2 C3 C4 0.0(11) . . . . ?
C37 N9 C33 C32 176.1(6) . . . . ?
C37 N9 C33 C34 0.3(10) . . . . ?
C37 C36 C35 C34 -1.1(14) . . . . ?
C46 N12 C44 N11 -0.4(7) . . . . ?
C46 N12 C44 C43 -175.9(6) . . . . ?
C46 C45 C50 C49 -0.5(10) . . . . ?
C46 C47 C48 C49 -2.1(16) . . . . ?
C34 C33 C32 N8 -147.3(6) . . . . ?
C50 C45 C46 N12 178.5(6) . . . . ?
C50 C45 C46 C47 -0.4(11) . . . . ?
C50 C49 C48 C47 1.3(16) . . . . ?
C40 C39 C38 N8 -160.8(6) . . . . ?
O13 Cl4 O16 O15 -108.6(8) . . . . ?
O13 Cl4 O15 O16 120.4(7) . . . . ?
O14 Cl4 O16 O15 111.4(9) . . . . ?
O14 Cl4 O15 O16 -109.8(7) . . . . ?
