#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:59:54 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060710.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_7060710
loop_
_publ_author_name
'Liu, Meiying'
'Liang, Jingjing'
'Liu, Zhiliang'
_publ_section_title
;
 Modulating the ferroelectric performance by altering halogen anions in
 the crystals of tetranuclear copper-clusters
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12091
_journal_page_last               12096
_journal_paper_doi               10.1039/D1NJ01894A
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C70 H76 Cu4 N4 O14, 2(Cl)'
_chemical_formula_sum            'C70 H76 Cl2 Cu4 N4 O14'
_chemical_formula_weight         1522.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-05-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.173(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4998(19)
_cell_length_b                   25.108(5)
_cell_length_c                   15.766(3)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.74
_cell_volume                     3925.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.999
_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  0.0848
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            88529
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         2.736
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.320
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details
;
 Flack x determined using 5308 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.250(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13976
_refine_ls_number_restraints     565
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.1099
_refine_ls_shift/su_max          1.565
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1919P)²+24.1186P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2856
_refine_ls_wR_factor_ref         0.2966
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12472
_reflns_number_total             13976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01894a2.cif
_cod_data_source_block           a-auto_sq
_cod_depositor_comments
'Adding full bibliography for 7060709--7060710.cif.'
_cod_database_code               7060710
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.726(5)
 0.274(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O3-H3A
 0.85 with sigma of 0.01
 O14-H14A
 0.85 with sigma of 0.01
 O12-H12
 0.85 with sigma of 0.01
 O13-H13A
 0.85 with sigma of 0.01
 C69-H13A
 1.895333 with sigma of 0.02
 C10-H3A
 1.942632 with sigma of 0.02
 Cu4-H14A
 2.816853 with sigma of 0.02
 Cu1-H13A
 2.742086 with sigma of 0.02
 C61-H12
 1.905578 with sigma of 0.02
 Cu1-H3A
 2.697021 with sigma of 0.02
 Cu4-H12
 2.683382 with sigma of 0.02
 C70-H14A
 1.892784 with sigma of 0.02
4. Rigid bond restraints
 O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
6.a Ternary CH refined with riding coordinates:
 C43(H43), C9(H9), C60(H60), C26(H26)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C45(H45A,H45B), C10(H10A,H10B), C62(H62A,
 H62B), C61(H61A,H61B)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C25(H25), C30(H30), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C42(H42), C44(H44), C51(H51), C50(H50), C49(H49),
  C48(H48), C47(H47), C13(H13), C17(H17), C16(H16), C15(H15), C14(H14),
 C11(H11), C8(H8), C5(H5), C4(H4), C3(H3), C66(H66), C65(H65), C64(H64),
 C68(H68), C67(H67), C59(H59), C31(H31), C32(H32), C56(H56), C55(H55), C54(H54)
6.d Fitted hexagon refined as free rotating group:
 C13(C12,C17,C16,C15,C14), C66(C65,C64,C63,C68,C67)
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C1(H1A,H1B,H1C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C19 C 0.307(3) 0.6074(10) 0.8759(18) 0.043(5) Uani 1 1 d . U . . .
C20 C 0.289(3) 0.6168(12) 0.9614(19) 0.053(6) Uani 1 1 d . U . . .
H20 H 0.2451 0.6479 0.9684 0.063 Uiso 1 1 calc R U . . .
C21 C 0.329(4) 0.5848(14) 1.029(2) 0.068(8) Uani 1 1 d . U . . .
H21 H 0.3122 0.5927 1.0819 0.082 Uiso 1 1 calc R U . . .
C22 C 0.399(4) 0.5376(13) 1.0226(19) 0.062(7) Uani 1 1 d . U . . .
H22 H 0.4298 0.5143 1.0709 0.074 Uiso 1 1 calc R U . . .
C23 C 0.420(3) 0.5273(10) 0.9403(16) 0.041(5) Uani 1 1 d . U . . .
C24 C 0.385(2) 0.5626(10) 0.8693(18) 0.040(5) Uani 1 1 d . U . . .
C18 C 0.219(3) 0.6893(14) 0.816(3) 0.070(9) Uani 1 1 d . U . . .
H18A H 0.2026 0.7095 0.7619 0.106 Uiso 1 1 calc R U . . .
H18B H 0.2784 0.7090 0.8658 0.106 Uiso 1 1 calc R U . . .
H18C H 0.1354 0.6828 0.8266 0.106 Uiso 1 1 calc R U . . .
C25 C 0.496(2) 0.4769(10) 0.9412(15) 0.036(5) Uani 1 1 d . U . . .
H25 H 0.5163 0.4556 0.9921 0.043 Uiso 1 1 calc R U . . .
C27 C 0.585(3) 0.3894(10) 0.7942(15) 0.039(5) Uani 1 1 d . U . . .
H27A H 0.4964 0.3732 0.7751 0.046 Uiso 1 1 calc R U . . .
H27B H 0.6503 0.3620 0.7946 0.046 Uiso 1 1 calc R U . . .
C28 C 0.605(3) 0.3684(11) 0.9532(19) 0.047(6) Uani 1 1 d . U . . .
H28A H 0.6273 0.3856 1.0114 0.056 Uiso 1 1 calc R U . . .
H28B H 0.5133 0.3553 0.9372 0.056 Uiso 1 1 calc R U . . .
C29 C 0.694(3) 0.3246(11) 0.9596(16) 0.044(6) Uani 1 1 d . U . . .
C30 C 0.652(3) 0.2755(11) 0.9149(19) 0.050(6) Uani 1 1 d . U . . .
H30 H 0.5607 0.2716 0.8845 0.061 Uiso 1 1 calc R U . . .
C33 C 0.927(3) 0.2836(13) 1.011(2) 0.056(7) Uani 1 1 d . U . . .
H33 H 1.0180 0.2858 1.0448 0.067 Uiso 1 1 calc R U . . .
C34 C 0.837(3) 0.3270(12) 1.007(2) 0.050(6) Uani 1 1 d . U . . .
H34 H 0.8721 0.3585 1.0363 0.060 Uiso 1 1 calc R U . . .
C35 C 1.092(5) 0.2829(15) 0.792(3) 0.081(10) Uani 1 1 d . U . . .
H35A H 1.0817 0.2753 0.7304 0.122 Uiso 1 1 calc R U . . .
H35B H 1.0521 0.2548 0.8159 0.122 Uiso 1 1 calc R U . . .
H35C H 1.1862 0.2855 0.8260 0.122 Uiso 1 1 calc R U . . .
C36 C 1.066(2) 0.3653(10) 0.8669(15) 0.038(5) Uani 1 1 d . U . . .
C37 C 1.175(3) 0.3550(10) 0.9375(17) 0.045(6) Uani 1 1 d . U . . .
H37 H 1.2202 0.3227 0.9425 0.054 Uiso 1 1 calc R U . . .
C38 C 1.221(3) 0.3948(13) 1.005(2) 0.064(8) Uani 1 1 d . U . . .
H38 H 1.3017 0.3895 1.0512 0.076 Uiso 1 1 calc R U . . .
C39 C 1.151(2) 0.4400(11) 1.0050(17) 0.045(5) Uani 1 1 d . U . . .
H39 H 1.1788 0.4631 1.0538 0.054 Uiso 1 1 calc R U . . .
C40 C 1.033(3) 0.4526(9) 0.9296(15) 0.038(5) Uani 1 1 d . U . . .
C41 C 0.997(2) 0.4143(9) 0.8600(15) 0.033(4) Uani 1 1 d . U . . .
C42 C 0.960(2) 0.4993(9) 0.9357(15) 0.036(5) Uani 1 1 d . U . . .
H42 H 0.9878 0.5187 0.9888 0.043 Uiso 1 1 calc R U . . .
C43 C 0.779(2) 0.5657(9) 0.8838(14) 0.031(4) Uani 1 1 d . U . . .
H43 H 0.7037 0.5535 0.9023 0.037 Uiso 1 1 calc R U . . .
C44 C 0.721(3) 0.5870(11) 0.7899(17) 0.043(6) Uani 1 1 d . U . . .
H44 H 0.7267 0.6226 0.7751 0.052 Uiso 1 1 calc R U . . .
C45 C 0.863(3) 0.6031(12) 0.9560(17) 0.048(6) Uani 1 1 d . U . . .
H45A H 0.9376 0.6172 0.9392 0.058 Uiso 1 1 calc R U . . .
H45B H 0.9003 0.5841 1.0124 0.058 Uiso 1 1 calc R U . . .
C46 C 0.768(3) 0.6505(13) 0.967(2) 0.058(7) Uani 1 1 d . U . . .
C51 C 0.782(3) 0.6996(11) 0.9227(19) 0.048(6) Uani 1 1 d . U . . .
H51 H 0.8452 0.7033 0.8935 0.058 Uiso 1 1 calc R U . . .
C50 C 0.691(3) 0.7428(11) 0.9263(19) 0.050(6) Uani 1 1 d . U . . .
H50 H 0.6957 0.7761 0.9014 0.060 Uiso 1 1 calc R U . . .
C49 C 0.598(3) 0.7317(14) 0.969(2) 0.060(7) Uani 1 1 d . U . . .
H49 H 0.5366 0.7580 0.9706 0.072 Uiso 1 1 calc R U . . .
C48 C 0.592(4) 0.6838(16) 1.009(3) 0.076(10) Uani 1 1 d . U . . .
H48 H 0.5314 0.6790 1.0401 0.092 Uiso 1 1 calc R U . . .
C47 C 0.674(3) 0.6437(11) 1.0035(19) 0.045(6) Uani 1 1 d . U . . .
H47 H 0.6629 0.6104 1.0262 0.054 Uiso 1 1 calc R U . . .
C13 C 0.140(3) 0.6579(11) 0.4053(15) 0.082(10) Uani 1 1 d G U . . .
H13 H 0.1597 0.6645 0.4663 0.098 Uiso 1 1 calc R U . . .
C12 C 0.244(2) 0.6560(11) 0.3687(16) 0.071(8) Uani 1 1 d G U . . .
C17 C 0.215(3) 0.6461(12) 0.2776(17) 0.090(11) Uani 1 1 d G U . . .
H17 H 0.2844 0.6448 0.2531 0.108 Uiso 1 1 calc R U . . .
C16 C 0.082(3) 0.6381(14) 0.2230(14) 0.114(15) Uani 1 1 d G U . . .
H16 H 0.0631 0.6314 0.1620 0.137 Uiso 1 1 calc R U . . .
C15 C -0.021(2) 0.6399(14) 0.260(2) 0.124(17) Uani 1 1 d G U . . .
H15 H -0.1099 0.6346 0.2231 0.149 Uiso 1 1 calc R U . . .
C14 C 0.008(2) 0.6498(12) 0.351(2) 0.103(13) Uani 1 1 d G U . . .
H14 H -0.0616 0.6511 0.3752 0.124 Uiso 1 1 calc R U . . .
C11 C 0.380(4) 0.6612(15) 0.419(2) 0.069(8) Uani 1 1 d . U . . .
H11 H 0.4135 0.6934 0.4471 0.082 Uiso 1 1 calc R U . . .
C9 C 0.476(2) 0.6128(9) 0.4292(15) 0.031(5) Uani 1 1 d . U . . .
H9 H 0.4700 0.5987 0.3700 0.037 Uiso 1 1 calc R U . . .
C10 C 0.620(3) 0.6263(12) 0.4823(16) 0.049(6) Uani 1 1 d D U . . .
H10A H 0.6795 0.6009 0.4682 0.059 Uiso 1 1 calc R U . . .
H10B H 0.6410 0.6614 0.4651 0.059 Uiso 1 1 calc R U . . .
C8 C 0.340(3) 0.5438(10) 0.4382(14) 0.039(5) Uani 1 1 d . U . . .
H8 H 0.3044 0.5506 0.3769 0.047 Uiso 1 1 calc R U . . .
C6 C 0.275(3) 0.5024(12) 0.4772(16) 0.056(7) Uani 1 1 d . U . . .
C5 C 0.149(3) 0.4781(11) 0.4201(18) 0.056(7) Uani 1 1 d . U . . .
H5 H 0.1170 0.4866 0.3594 0.067 Uiso 1 1 calc R U . . .
C4 C 0.076(3) 0.4430(11) 0.4534(19) 0.050(6) Uani 1 1 d . U . . .
H4 H 0.0036 0.4246 0.4144 0.060 Uiso 1 1 calc R U . . .
C3 C 0.111(3) 0.4353(11) 0.5414(19) 0.049(6) Uani 1 1 d . U . . .
H3 H 0.0531 0.4160 0.5639 0.058 Uiso 1 1 calc R U . . .
C7 C 0.308(2) 0.4898(11) 0.5713(13) 0.034(5) Uani 1 1 d . U . . .
C1 C 0.196(3) 0.4090(16) 0.727(3) 0.071(9) Uani 1 1 d . U . . .
H1A H 0.1005 0.4145 0.7002 0.106 Uiso 1 1 calc R U . . .
H1B H 0.2207 0.4140 0.7911 0.106 Uiso 1 1 calc R U . . .
H1C H 0.2180 0.3733 0.7151 0.106 Uiso 1 1 calc R U . . .
C66 C 0.730(2) 0.3427(9) 0.2321(13) 0.070(8) Uani 1 1 d G U . . .
H66 H 0.7735 0.3485 0.1903 0.085 Uiso 1 1 calc R U . . .
C65 C 0.591(2) 0.3369(10) 0.2037(10) 0.074(8) Uani 1 1 d G U . . .
H65 H 0.5410 0.3388 0.1428 0.089 Uiso 1 1 calc R U . . .
C64 C 0.5252(16) 0.3282(10) 0.2662(13) 0.073(9) Uani 1 1 d G U . . .
H64 H 0.4320 0.3243 0.2471 0.088 Uiso 1 1 calc R U . . .
C63 C 0.5992(18) 0.3254(8) 0.3571(12) 0.058(7) Uani 1 1 d G U . . .
C68 C 0.7386(18) 0.3312(9) 0.3855(10) 0.057(7) Uani 1 1 d G U . . .
H68 H 0.7881 0.3293 0.4463 0.069 Uiso 1 1 calc R U . . .
C67 C 0.8039(16) 0.3399(10) 0.3230(14) 0.083(10) Uani 1 1 d G U . . .
H67 H 0.8971 0.3438 0.3420 0.100 Uiso 1 1 calc R U . . .
C62 C 0.522(3) 0.3132(10) 0.4224(19) 0.045(6) Uani 1 1 d . U . . .
H62A H 0.5848 0.3001 0.4786 0.054 Uiso 1 1 calc R U . . .
H62B H 0.4558 0.2858 0.3973 0.054 Uiso 1 1 calc R U . . .
C59 C 0.592(3) 0.4367(10) 0.4328(15) 0.041(5) Uani 1 1 d . U . . .
H59 H 0.5646 0.4280 0.3721 0.050 Uiso 1 1 calc R U . . .
C53 C 0.877(2) 0.5201(8) 0.5853(16) 0.034(5) Uani 1 1 d . U . . .
C69 C 0.443(3) 0.6840(10) 0.686(2) 0.054(7) Uani 1 1 d D U . . .
H69A H 0.5018 0.6990 0.6573 0.081 Uiso 1 1 calc R U . . .
H69B H 0.4820 0.6886 0.7502 0.081 Uiso 1 1 calc R U . . .
H69C H 0.3572 0.7017 0.6655 0.081 Uiso 1 1 calc R U . . .
C70 C 0.734(3) 0.2951(9) 0.673(2) 0.052(7) Uani 1 1 d D U . . .
H70A H 0.6427 0.2843 0.6438 0.078 Uiso 1 1 calc R U . . .
H70B H 0.7580 0.2899 0.7364 0.078 Uiso 1 1 calc R U . . .
H70C H 0.7929 0.2741 0.6504 0.078 Uiso 1 1 calc R U . . .
C31 C 0.731(4) 0.2343(13) 0.912(2) 0.067(8) Uani 1 1 d . U . . .
H31 H 0.6946 0.2042 0.8786 0.081 Uiso 1 1 calc R U . . .
C32 C 0.873(4) 0.2371(13) 0.961(2) 0.063(8) Uani 1 1 d . U . . .
H32 H 0.9294 0.2086 0.9597 0.075 Uiso 1 1 calc R U . . .
C2 C 0.232(2) 0.4557(8) 0.6020(17) 0.034(5) Uani 1 1 d . U . . .
C60 C 0.450(3) 0.3650(10) 0.4408(17) 0.043(6) Uani 1 1 d . U . . .
H60 H 0.3959 0.3787 0.3818 0.052 Uiso 1 1 calc R U . . .
C61 C 0.354(3) 0.3557(11) 0.4917(17) 0.045(6) Uani 1 1 d D U . . .
H61A H 0.2856 0.3832 0.4782 0.054 Uiso 1 1 calc R U . . .
H61B H 0.3103 0.3213 0.4762 0.054 Uiso 1 1 calc R U . . .
C57 C 0.691(3) 0.4784(9) 0.4686(12) 0.039(5) Uani 1 1 d . U . . .
C56 C 0.744(3) 0.4993(14) 0.4024(17) 0.061(7) Uani 1 1 d . U . . .
H56 H 0.7064 0.4883 0.3430 0.073 Uiso 1 1 calc R U . . .
C55 C 0.847(3) 0.5348(11) 0.4243(16) 0.049(6) Uani 1 1 d . U . . .
H55 H 0.8719 0.5523 0.3802 0.059 Uiso 1 1 calc R U . . .
C52 C 1.046(3) 0.5621(12) 0.704(2) 0.063(8) Uani 1 1 d . U . . .
H52A H 1.0298 0.5919 0.6631 0.095 Uiso 1 1 calc R U . . .
H52B H 1.1256 0.5437 0.7034 0.095 Uiso 1 1 calc R U . . .
H52C H 1.0568 0.5747 0.7631 0.095 Uiso 1 1 calc R U . . .
C26 C 0.614(3) 0.4097(12) 0.8829(16) 0.044(5) Uani 1 1 d . U . . .
H26 H 0.7085 0.4205 0.9018 0.053 Uiso 1 1 calc R U . . .
C54 C 0.918(3) 0.5449(12) 0.521(2) 0.051(6) Uani 1 1 d . U . . .
H54 H 0.9907 0.5683 0.5379 0.062 Uiso 1 1 calc R U . . .
C58 C 0.762(2) 0.4853(9) 0.5592(14) 0.029(4) Uani 1 1 d . U . . .
Cu1 Cu 0.5359(3) 0.56761(9) 0.61057(18) 0.0322(6) Uani 1 1 d D U . . .
Cu3 Cu 0.7873(2) 0.48614(10) 0.75264(16) 0.0298(6) Uani 1 1 d . U . . .
Cu4 Cu 0.5825(3) 0.41077(9) 0.61067(18) 0.0300(6) Uani 1 1 d D U . . .
Cu2 Cu 0.4829(2) 0.49112(10) 0.75763(16) 0.0302(6) Uani 1 1 d . U . . .
N2 N 0.5353(17) 0.4609(8) 0.8756(11) 0.029(4) Uani 1 1 d . U . . .
N1 N 0.444(2) 0.5706(8) 0.4851(14) 0.041(5) Uani 1 1 d . U . . .
N4 N 0.538(2) 0.4105(10) 0.4888(17) 0.054(6) Uani 1 1 d . U . . .
N3 N 0.8563(18) 0.5160(8) 0.8703(12) 0.030(4) Uani 1 1 d . U . . .
O7 O 1.026(2) 0.3328(8) 0.7972(13) 0.052(4) Uani 1 1 d . U . . .
O8 O 0.8968(15) 0.4216(6) 0.7843(10) 0.034(3) Uani 1 1 d . U . . .
O9 O 0.6594(16) 0.5484(6) 0.7276(11) 0.035(3) Uani 1 1 d . U . . .
O6 O 0.5890(19) 0.4313(6) 0.7285(10) 0.039(4) Uani 1 1 d . U . . .
O5 O 0.4029(16) 0.5526(6) 0.7923(10) 0.035(3) Uani 1 1 d . U . . .
O4 O 0.279(2) 0.6409(8) 0.8080(13) 0.054(5) Uani 1 1 d . U . . .
O10 O 0.9323(18) 0.5264(7) 0.6751(12) 0.046(4) Uani 1 1 d . U . . .
O11 O 0.7180(15) 0.4645(6) 0.6239(10) 0.029(3) Uiso 1 1 d . . . . .
O12 O 0.435(2) 0.3571(8) 0.5861(13) 0.053(5) Uani 1 1 d D U . . .
H12 H 0.393(13) 0.341(7) 0.616(2) 0.079 Uiso 1 1 d D U . . .
O14 O 0.7491(16) 0.3503(7) 0.6546(11) 0.038(4) Uani 1 1 d D U . . .
H14A H 0.832(4) 0.357(3) 0.662(19) 0.057 Uiso 1 1 d D U . . .
O13 O 0.425(2) 0.6283(7) 0.6659(13) 0.052(5) Uani 1 1 d D U . . .
H13A H 0.366(19) 0.616(2) 0.687(16) 0.077 Uiso 1 1 d D U . . .
O1 O 0.2701(16) 0.4477(7) 0.6896(14) 0.046(4) Uani 1 1 d . U . . .
O2 O 0.4219(14) 0.5109(5) 0.6315(9) 0.024(3) Uiso 1 1 d . . . . .
O3 O 0.643(2) 0.6254(8) 0.5808(13) 0.053(5) Uani 1 1 d D U . . .
H3A H 0.715(12) 0.643(6) 0.607(3) 0.080 Uiso 1 1 d D U . . .
Cl2 Cl 0.3654(12) 0.4936(6) 0.2352(4) 0.084(2) Uani 1 1 d . U . . .
Cl1 Cl 0.2263(6) 0.4337(3) 0.2306(3) 0.0493(13) Uani 1 1 d . U . . .
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
C24 C19 C20 117(2) . . ?
O4 C19 C20 127(2) . . ?
O4 C19 C24 115(2) . . ?
C19 C20 H20 117.9 . . ?
C21 C20 C19 124(3) . . ?
C21 C20 H20 117.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117(3) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 C25 113(2) . . ?
C24 C23 C22 123(3) . . ?
C24 C23 C25 123(2) . . ?
C23 C24 C19 117(2) . . ?
O5 C24 C19 119(2) . . ?
O5 C24 C23 123(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.4 . . ?
C23 C25 H25 117.9 . . ?
N2 C25 C23 124(2) . . ?
N2 C25 H25 117.8 . . ?
H27A C27 H27B 107.8 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 O6 113(2) . . ?
O6 C27 H27A 109.1 . . ?
O6 C27 H27B 109.0 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.2 . . ?
C29 C28 C26 112(2) . . ?
C26 C28 H28A 109.2 . . ?
C26 C28 H28B 109.1 . . ?
C28 C29 C34 123(3) . . ?
C30 C29 C28 123(3) . . ?
C30 C29 C34 113(3) . . ?
C29 C30 H30 116.6 . . ?
C31 C30 C29 127(3) . . ?
C31 C30 H30 116.6 . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.1 . . ?
C32 C33 C34 118(3) . . ?
C29 C34 H34 118.2 . . ?
C33 C34 C29 123(3) . . ?
C33 C34 H34 118.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.4 . . ?
O7 C35 H35C 109.5 . . ?
C37 C36 C41 121(2) . . ?
O7 C36 C37 122(2) . . ?
O7 C36 C41 117(2) . . ?
C36 C37 H37 120.9 . . ?
C36 C37 C38 118(2) . . ?
C38 C37 H37 120.9 . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 123(3) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120(3) . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 116(2) . . ?
C41 C40 C42 127(2) . . ?
C42 C40 C39 117(2) . . ?
C36 C41 C40 122(2) . . ?
O8 C41 C36 115.4(19) . . ?
O8 C41 C40 123(2) . . ?
C40 C42 H42 118.5 . . ?
N3 C42 C40 123(2) . . ?
N3 C42 H42 118.5 . . ?
C44 C43 H43 107.4 . . ?
C44 C43 C45 118(2) . . ?
C44 C43 N3 102.3(18) . . ?
C45 C43 H43 107.4 . . ?
C45 C43 N3 113.7(18) . . ?
N3 C43 H43 107.4 . . ?
C43 C44 H44 123.3 . . ?
O9 C44 C43 113(2) . . ?
O9 C44 H44 123.3 . . ?
C43 C45 H45A 110.1 . . ?
C43 C45 H45B 110.1 . . ?
C43 C45 C46 108(2) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
C51 C46 C45 115(3) . . ?
C47 C46 C45 123(3) . . ?
C47 C46 C51 122(3) . . ?
C46 C51 H51 121.8 . . ?
C46 C51 C50 117(3) . . ?
C50 C51 H51 121.7 . . ?
C51 C50 H50 121.9 . . ?
C49 C50 C51 116(3) . . ?
C49 C50 H50 121.9 . . ?
C50 C49 H49 118.4 . . ?
C48 C49 C50 123(3) . . ?
C48 C49 H49 118.4 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120(4) . . ?
C47 C48 H48 120.0 . . ?
C46 C47 C48 121(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 124(2) . . ?
C17 C12 C11 116(2) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C9 119(3) . . ?
C9 C11 H11 120.3 . . ?
C11 C9 H9 110.6 . . ?
C10 C9 C11 112(2) . . ?
C10 C9 H9 110.5 . . ?
N1 C9 C11 110.5(19) . . ?
N1 C9 H9 110.5 . . ?
N1 C9 C10 102.4(19) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O3 C10 C9 112(2) . . ?
O3 C10 H10A 109.3 . . ?
O3 C10 H10B 109.3 . . ?
C6 C8 H8 118.4 . . ?
N1 C8 H8 118.5 . . ?
N1 C8 C6 123(2) . . ?
C5 C6 C8 119(2) . . ?
C7 C6 C8 126(2) . . ?
C7 C6 C5 114(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122(3) . . ?
C4 C5 H5 118.9 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 120(3) . . ?
C3 C4 H4 120.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 122(2) . . ?
C2 C3 H3 119.1 . . ?
C2 C7 C6 122(2) . . ?
C2 C7 O2 118.5(19) . . ?
O2 C7 C6 119(2) . . ?
H1A C1 H1B 108.5 . . ?
H1A C1 H1C 108.5 . . ?
H1B C1 H1C 108.5 . . ?
O1 C1 H1A 110.4 . . ?
O1 C1 H1B 110.5 . . ?
O1 C1 H1C 110.4 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 C62 117.6(16) . . ?
C68 C63 C62 122.3(16) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.6 . . ?
C63 C62 C60 110(2) . . ?
H62A C62 H62B 108.1 . . ?
C60 C62 H62A 109.6 . . ?
C60 C62 H62B 109.6 . . ?
C57 C59 H59 120.2 . . ?
N4 C59 H59 120.3 . . ?
N4 C59 C57 119(2) . . ?
C54 C53 C58 120(2) . . ?
O10 C53 C54 126(2) . . ?
O10 C53 C58 113.6(19) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O13 C69 H69A 109.5 . . ?
O13 C69 H69B 109.4 . . ?
O13 C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O14 C70 H70A 109.5 . . ?
O14 C70 H70B 109.5 . . ?
O14 C70 H70C 109.5 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119(3) . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 119(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.2 . . ?
C7 C2 C3 119(2) . . ?
O1 C2 C3 123(2) . . ?
O1 C2 C7 117(2) . . ?
C62 C60 H60 106.3 . . ?
C61 C60 C62 115(2) . . ?
C61 C60 H60 106.3 . . ?
C61 C60 N4 105(2) . . ?
N4 C60 C62 118(2) . . ?
N4 C60 H60 106.2 . . ?
C60 C61 H61A 110.6 . . ?
C60 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
O12 C61 C60 105.8(19) . . ?
O12 C61 H61A 110.6 . . ?
O12 C61 H61B 110.6 . . ?
C56 C57 C59 112(2) . . ?
C58 C57 C59 124.1(19) . . ?
C58 C57 C56 120(2) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 C57 121(2) . . ?
C55 C56 H56 119.3 . . ?
C56 C55 H55 121.1 . . ?
C56 C55 C54 118(2) . . ?
C54 C55 H55 121.1 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C52 H52A 109.3 . . ?
O10 C52 H52B 109.4 . . ?
O10 C52 H52C 109.8 . . ?
C27 C26 C28 115(2) . . ?
C27 C26 H26 105.2 . . ?
C27 C26 N2 107(2) . . ?
C28 C26 H26 105.1 . . ?
N2 C26 C28 118(2) . . ?
N2 C26 H26 105.2 . . ?
C53 C54 C55 121(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C57 C58 C53 119(2) . . ?
O11 C58 C53 118.8(19) . . ?
O11 C58 C57 122(2) . . ?
N1 Cu1 O9 163.1(7) . . ?
N1 Cu1 O13 103.0(7) . . ?
N1 Cu1 O2 94.2(8) . . ?
N1 Cu1 O3 82.0(9) . . ?
O9 Cu1 O13 94.0(7) . . ?
O9 Cu1 O2 85.0(6) . . ?
O9 Cu1 O3 98.7(7) . . ?
O2 Cu1 O13 90.2(6) . . ?
O2 Cu1 O3 176.2(7) . . ?
O3 Cu1 O13 90.2(8) . . ?
N3 Cu3 O8 94.2(7) . . ?
N3 Cu3 O9 84.4(7) . . ?
N3 Cu3 O11 172.5(7) . . ?
O8 Cu3 O9 172.9(7) . . ?
O8 Cu3 O11 91.3(6) . . ?
O11 Cu3 O9 90.8(6) . . ?
N4 Cu4 O6 160.6(10) . . ?
N4 Cu4 O11 92.3(8) . . ?
N4 Cu4 O12 83.1(9) . . ?
N4 Cu4 O14 103.0(9) . . ?
O6 Cu4 O11 85.1(7) . . ?
O6 Cu4 O12 98.7(7) . . ?
O6 Cu4 O14 96.2(7) . . ?
O11 Cu4 O12 175.1(8) . . ?
O11 Cu4 O14 88.2(6) . . ?
O12 Cu4 O14 94.5(8) . . ?
N2 Cu2 O6 85.6(7) . . ?
N2 Cu2 O5 93.1(7) . . ?
N2 Cu2 O1 100.5(7) . . ?
N2 Cu2 O2 171.4(7) . . ?
O6 Cu2 O1 93.6(7) . . ?
O5 Cu2 O6 172.8(7) . . ?
O5 Cu2 O1 93.6(7) . . ?
O5 Cu2 O2 93.3(6) . . ?
O2 Cu2 O6 88.7(6) . . ?
O2 Cu2 O1 73.3(6) . . ?
C25 N2 C26 120.7(19) . . ?
C25 N2 Cu2 126.0(16) . . ?
C26 N2 Cu2 112.8(13) . . ?
C9 N1 Cu1 120.5(17) . . ?
C8 N1 C9 110(2) . . ?
C8 N1 Cu1 128.7(18) . . ?
C59 N4 C60 111(2) . . ?
C59 N4 Cu4 131.9(18) . . ?
C60 N4 Cu4 115.6(17) . . ?
C42 N3 C43 119.6(18) . . ?
C42 N3 Cu3 126.5(17) . . ?
C43 N3 Cu3 113.8(13) . . ?
C36 O7 C35 124(2) . . ?
C41 O8 Cu3 125.1(14) . . ?
C44 O9 Cu1 121.0(16) . . ?
C44 O9 Cu3 106.1(15) . . ?
Cu1 O9 Cu3 125.1(8) . . ?
C27 O6 Cu4 119.1(13) . . ?
C27 O6 Cu2 103.0(14) . . ?
Cu4 O6 Cu2 125.4(9) . . ?
C24 O5 Cu2 128.7(15) . . ?
C19 O4 C18 118(2) . . ?
C53 O10 C52 115(2) . . ?
C58 O11 Cu3 124.1(13) . . ?
C58 O11 Cu4 127.7(13) . . ?
Cu4 O11 Cu3 108.2(7) . . ?
C61 O12 Cu4 112.0(14) . . ?
C61 O12 H12 108(4) . . ?
Cu4 O12 H12 137(4) . . ?
C70 O14 Cu4 126.3(15) . . ?
C70 O14 H14A 109(3) . . ?
Cu4 O14 H14A 125(3) . . ?
C69 O13 Cu1 134.2(17) . . ?
C69 O13 H13A 109(3) . . ?
Cu1 O13 H13A 116(3) . . ?
C1 O1 Cu2 130.7(18) . . ?
C2 O1 C1 120(2) . . ?
C2 O1 Cu2 108.4(13) . . ?
C7 O2 Cu1 127.6(14) . . ?
C7 O2 Cu2 122.0(14) . . ?
Cu2 O2 Cu1 110.2(7) . . ?
C10 O3 Cu1 110.1(16) . . ?
C10 O3 H3A 108(4) . . ?
Cu1 O3 H3A 138(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
C19 C20 1.44(4) . ?
C19 C24 1.42(3) . ?
C19 O4 1.32(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.29(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.41(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.41(4) . ?
C23 C24 1.38(4) . ?
C23 C25 1.49(4) . ?
C24 O5 1.31(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 O4 1.39(4) . ?
C25 H25 0.9300 . ?
C25 N2 1.30(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.42(4) . ?
C27 O6 1.49(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.43(4) . ?
C28 C26 1.54(3) . ?
C29 C30 1.41(4) . ?
C29 C34 1.44(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.33(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.44(4) . ?
C33 C32 1.42(5) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 O7 1.45(4) . ?
C36 C37 1.33(3) . ?
C36 C41 1.41(3) . ?
C36 O7 1.32(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.42(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.35(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.44(3) . ?
C40 C41 1.42(3) . ?
C40 C42 1.42(4) . ?
C41 O8 1.32(3) . ?
C42 H42 0.9300 . ?
C42 N3 1.30(3) . ?
C43 H43 0.9800 . ?
C43 C44 1.50(3) . ?
C43 C45 1.51(3) . ?
C43 N3 1.54(3) . ?
C44 H44 0.9300 . ?
C44 O9 1.38(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.60(4) . ?
C46 C51 1.45(4) . ?
C46 C47 1.31(4) . ?
C51 H51 0.9300 . ?
C51 C50 1.46(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.39(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.37(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.34(5) . ?
C47 H47 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C12 C17 1.3900 . ?
C12 C11 1.40(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C11 C9 1.55(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.50(4) . ?
C9 N1 1.49(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 O3 1.49(3) . ?
C8 H8 0.9300 . ?
C8 C6 1.48(4) . ?
C8 N1 1.29(3) . ?
C6 C5 1.46(4) . ?
C6 C7 1.44(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.38(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.33(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.41(4) . ?
C7 C2 1.36(4) . ?
C7 O2 1.37(3) . ?
C1 H1A 0.9694 . ?
C1 H1B 0.9695 . ?
C1 H1C 0.9695 . ?
C1 O1 1.49(4) . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C66 C67 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 C68 1.3900 . ?
C63 C62 1.53(3) . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C60 1.58(3) . ?
C59 H59 0.9300 . ?
C59 C57 1.46(4) . ?
C59 N4 1.36(3) . ?
C53 C54 1.38(4) . ?
C53 C58 1.44(3) . ?
C53 O10 1.35(3) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 O13 1.44(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 O14 1.43(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.44(5) . ?
C32 H32 0.9300 . ?
C2 O1 1.32(3) . ?
C60 H60 0.9800 . ?
C60 C61 1.50(4) . ?
C60 N4 1.51(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 O12 1.45(3) . ?
C57 C56 1.43(4) . ?
C57 C58 1.39(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.36(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.48(4) . ?
C52 H52A 0.9601 . ?
C52 H52B 0.9601 . ?
C52 H52C 0.9601 . ?
C52 O10 1.44(3) . ?
C26 H26 0.9800 . ?
C26 N2 1.51(3) . ?
C54 H54 0.9300 . ?
C58 O11 1.36(3) . ?
Cu1 N1 1.90(2) . ?
Cu1 O9 1.935(17) . ?
Cu1 O13 2.260(19) . ?
Cu1 O2 1.956(14) . ?
Cu1 O3 1.987(18) . ?
Cu3 N3 1.910(18) . ?
Cu3 O8 1.954(14) . ?
Cu3 O9 2.014(16) . ?
Cu3 O11 1.993(15) . ?
Cu4 N4 1.82(3) . ?
Cu4 O6 1.907(16) . ?
Cu4 O11 1.922(15) . ?
Cu4 O12 1.989(19) . ?
Cu4 O14 2.248(18) . ?
Cu2 N2 1.913(18) . ?
Cu2 O6 2.011(17) . ?
Cu2 O5 1.920(15) . ?
Cu2 O1 2.400(18) . ?
Cu2 O2 1.942(13) . ?
O12 H12 0.853(15) . ?
O14 H14A 0.851(15) . ?
O13 H13A 0.852(14) . ?
O3 H3A 0.854(14) . ?
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
C44 H44 O13 0.93 3.07 3.25(3) 92.8 .
C8 H8 Cl2 0.93 2.90 3.53(2) 126.5 .
C59 H59 Cl2 0.93 2.96 3.54(3) 121.5 .
C60 H60 Cl1 0.98 2.82 3.79(3) 169.1 .
O14 H14A O7 0.851(15) 2.49(18) 3.07(3) 126(19) .
O14 H14A O8 0.851(15) 2.4(3) 2.78(2) 104(19) .
O13 H13A O5 0.852(14) 2.24(19) 2.82(3) 125(19) .
O13 H13A O4 0.852(14) 2.45(10) 3.12(3) 135(12) .
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
C19 C20 C21 C22 2(5) . . . . ?
C19 C24 O5 Cu2 -171.2(16) . . . . ?
C20 C19 C24 C23 10(3) . . . . ?
C20 C19 C24 O5 179(2) . . . . ?
C20 C19 O4 C18 -4(4) . . . . ?
C20 C21 C22 C23 -1(5) . . . . ?
C21 C22 C23 C24 5(5) . . . . ?
C21 C22 C23 C25 179(3) . . . . ?
C22 C23 C24 C19 -10(4) . . . . ?
C22 C23 C24 O5 -179(3) . . . . ?
C22 C23 C25 N2 -175(3) . . . . ?
C23 C24 O5 Cu2 -3(3) . . . . ?
C23 C25 N2 C26 179(2) . . . . ?
C23 C25 N2 Cu2 -10(3) . . . . ?
C24 C19 C20 C21 -6(4) . . . . ?
C24 C19 O4 C18 -171(3) . . . . ?
C24 C23 C25 N2 -1(4) . . . . ?
C25 C23 C24 C19 177(2) . . . . ?
C25 C23 C24 O5 8(4) . . . . ?
C27 C26 N2 C25 152(2) . . . . ?
C27 C26 N2 Cu2 -20(2) . . . . ?
C28 C29 C30 C31 174(3) . . . . ?
C28 C29 C34 C33 -178(3) . . . . ?
C28 C26 N2 C25 20(3) . . . . ?
C28 C26 N2 Cu2 -152(2) . . . . ?
C29 C28 C26 C27 58(3) . . . . ?
C29 C28 C26 N2 -174(2) . . . . ?
C29 C30 C31 C32 3(4) . . . . ?
C30 C29 C34 C33 -2(4) . . . . ?
C30 C31 C32 C33 0(5) . . . . ?
C34 C29 C30 C31 -1(4) . . . . ?
C34 C33 C32 C31 -3(5) . . . . ?
C36 C37 C38 C39 7(4) . . . . ?
C36 C41 O8 Cu3 -177.3(15) . . . . ?
C37 C36 C41 C40 -5(4) . . . . ?
C37 C36 C41 O8 175(2) . . . . ?
C37 C36 O7 C35 2(4) . . . . ?
C37 C38 C39 C40 -7(4) . . . . ?
C38 C39 C40 C41 2(4) . . . . ?
C38 C39 C40 C42 177(2) . . . . ?
C39 C40 C41 C36 4(3) . . . . ?
C39 C40 C41 O8 -176(2) . . . . ?
C39 C40 C42 N3 177(2) . . . . ?
C40 C41 O8 Cu3 3(3) . . . . ?
C40 C42 N3 C43 178(2) . . . . ?
C40 C42 N3 Cu3 -4(3) . . . . ?
C41 C36 C37 C38 -1(4) . . . . ?
C41 C36 O7 C35 176(3) . . . . ?
C41 C40 C42 N3 -9(4) . . . . ?
C42 C40 C41 C36 -170(2) . . . . ?
C42 C40 C41 O8 10(4) . . . . ?
C43 C44 O9 Cu1 162.8(16) . . . . ?
C43 C44 O9 Cu3 -47(2) . . . . ?
C43 C45 C46 C51 -101(3) . . . . ?
C43 C45 C46 C47 72(4) . . . . ?
C44 C43 C45 C46 64(3) . . . . ?
C44 C43 N3 C42 153(2) . . . . ?
C44 C43 N3 Cu3 -26(2) . . . . ?
C45 C43 C44 O9 173(2) . . . . ?
C45 C43 N3 C42 24(3) . . . . ?
C45 C43 N3 Cu3 -153.9(18) . . . . ?
C45 C46 C51 C50 177(2) . . . . ?
C45 C46 C47 C48 -178(3) . . . . ?
C46 C51 C50 C49 -2(4) . . . . ?
C51 C46 C47 C48 -6(5) . . . . ?
C51 C50 C49 C48 2(5) . . . . ?
C50 C49 C48 C47 -4(6) . . . . ?
C49 C48 C47 C46 6(5) . . . . ?
C47 C46 C51 C50 4(4) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C12 C11 C9 113(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C12 C11 C9 C10 177(2) . . . . ?
C12 C11 C9 N1 -69(3) . . . . ?
C17 C12 C11 C9 -64(3) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C14 C13 C12 C17 0.0 . . . . ?
C14 C13 C12 C11 -177(3) . . . . ?
C11 C12 C17 C16 177(3) . . . . ?
C11 C9 C10 O3 80(3) . . . . ?
C11 C9 N1 C8 79(3) . . . . ?
C11 C9 N1 Cu1 -94(2) . . . . ?
C9 C10 O3 Cu1 36(3) . . . . ?
C10 C9 N1 C8 -161(2) . . . . ?
C10 C9 N1 Cu1 26(2) . . . . ?
C8 C6 C5 C4 -174(3) . . . . ?
C8 C6 C7 C2 172(2) . . . . ?
C8 C6 C7 O2 -11(4) . . . . ?
C6 C8 N1 C9 -174(2) . . . . ?
C6 C8 N1 Cu1 -2(4) . . . . ?
C6 C5 C4 C3 8(4) . . . . ?
C6 C7 C2 C3 -6(3) . . . . ?
C6 C7 C2 O1 -179(2) . . . . ?
C6 C7 O2 Cu1 12(3) . . . . ?
C6 C7 O2 Cu2 -174.4(18) . . . . ?
C5 C6 C7 C2 4(4) . . . . ?
C5 C6 C7 O2 -179(2) . . . . ?
C5 C4 C3 C2 -10(4) . . . . ?
C4 C3 C2 C7 9(4) . . . . ?
C4 C3 C2 O1 -178(2) . . . . ?
C3 C2 O1 C1 10(3) . . . . ?
C3 C2 O1 Cu2 179.8(18) . . . . ?
C7 C6 C5 C4 -5(4) . . . . ?
C7 C2 O1 C1 -177(2) . . . . ?
C7 C2 O1 Cu2 -7(2) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C64 C63 C68 0.0 . . . . ?
C65 C64 C63 C62 -177(2) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C64 C63 C62 C60 -79(2) . . . . ?
C63 C68 C67 C66 0.0 . . . . ?
C63 C62 C60 C61 171(2) . . . . ?
C63 C62 C60 N4 -65(3) . . . . ?
C68 C63 C62 C60 104(2) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C62 C63 C68 C67 177(2) . . . . ?
C62 C60 C61 O12 86(2) . . . . ?
C62 C60 N4 C59 75(3) . . . . ?
C62 C60 N4 Cu4 -92(3) . . . . ?
C59 C57 C56 C55 -174(3) . . . . ?
C59 C57 C58 C53 167(2) . . . . ?
C59 C57 C58 O11 -20(4) . . . . ?
C53 C58 O11 Cu3 8(3) . . . . ?
C53 C58 O11 Cu4 -171.6(14) . . . . ?
C32 C33 C34 C29 4(4) . . . . ?
C2 C7 O2 Cu1 -171.0(14) . . . . ?
C2 C7 O2 Cu2 3(3) . . . . ?
C60 C61 O12 Cu4 36(2) . . . . ?
C61 C60 N4 C59 -156(2) . . . . ?
C61 C60 N4 Cu4 37(3) . . . . ?
C57 C59 N4 C60 -173(2) . . . . ?
C57 C59 N4 Cu4 -9(4) . . . . ?
C57 C56 C55 C54 10(4) . . . . ?
C57 C58 O11 Cu3 -165.1(17) . . . . ?
C57 C58 O11 Cu4 15(3) . . . . ?
C56 C57 C58 C53 9(4) . . . . ?
C56 C57 C58 O11 -178(2) . . . . ?
C56 C55 C54 C53 -2(4) . . . . ?
C26 C27 O6 Cu4 170.0(17) . . . . ?
C26 C27 O6 Cu2 -46(2) . . . . ?
C26 C28 C29 C30 -97(3) . . . . ?
C26 C28 C29 C34 78(3) . . . . ?
C54 C53 C58 C57 -1(3) . . . . ?
C54 C53 C58 O11 -175(2) . . . . ?
C54 C53 O10 C52 -1(3) . . . . ?
C58 C53 C54 C55 -2(4) . . . . ?
C58 C53 O10 C52 -178(2) . . . . ?
C58 C57 C56 C55 -13(4) . . . . ?
N1 C9 C10 O3 -38(3) . . . . ?
N1 C8 C6 C5 174(3) . . . . ?
N1 C8 C6 C7 6(4) . . . . ?
N4 C59 C57 C56 176(3) . . . . ?
N4 C59 C57 C58 17(4) . . . . ?
N4 C60 C61 O12 -45(3) . . . . ?
N3 C43 C44 O9 48(2) . . . . ?
N3 C43 C45 C46 -176(2) . . . . ?
O7 C36 C37 C38 173(3) . . . . ?
O7 C36 C41 C40 -179(2) . . . . ?
O7 C36 C41 O8 1(3) . . . . ?
O9 Cu1 N1 C9 -100(3) . . . . ?
O9 Cu1 N1 C8 89(3) . . . . ?
O6 C27 C26 C28 178(2) . . . . ?
O6 C27 C26 N2 44(3) . . . . ?
O6 Cu4 N4 C59 86(4) . . . . ?
O6 Cu4 N4 C60 -111(3) . . . . ?
O4 C19 C20 C21 -173(3) . . . . ?
O4 C19 C24 C23 178(2) . . . . ?
O4 C19 C24 O5 -12(3) . . . . ?
O10 C53 C54 C55 -179(2) . . . . ?
O10 C53 C58 C57 176(2) . . . . ?
O10 C53 C58 O11 2(3) . . . . ?
O11 Cu4 N4 C59 4(3) . . . . ?
O11 Cu4 N4 C60 167.7(19) . . . . ?
O12 Cu4 N4 C59 -178(3) . . . . ?
O12 Cu4 N4 C60 -14.0(19) . . . . ?
O14 Cu4 N4 C59 -85(3) . . . . ?
O14 Cu4 N4 C60 79(2) . . . . ?
O13 Cu1 N1 C9 82.0(16) . . . . ?
O13 Cu1 N1 C8 -89(2) . . . . ?
O2 C7 C2 C3 177(2) . . . . ?
O2 C7 C2 O1 4(3) . . . . ?
O2 Cu1 N1 C9 173.2(15) . . . . ?
O2 Cu1 N1 C8 2(2) . . . . ?
O3 Cu1 N1 C9 -6.4(16) . . . . ?
O3 Cu1 N1 C8 -178(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.726(5)
2 0.274(5)
