#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013043.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_7013043
loop_
_publ_author_name
'Gudneppanavar Rajsekhar'
'Ajay K. Sah'
'Chebrolu P. Rao'
'Philippe Guionneau'
'Muktha Bharathy'
'T. N. GuruRow'
_publ_section_title
;
 Bis-(μ-saccharide-C-2-oxo) dinuclear Cu(II) complexes of
 4,6-O-butylidene/ethylidene-N-(α-hydroxynaphthylidene/o-hydroxybenzylidene/5-bromo-o-hydroxybenzylidene)-β-D-glucopyranosylamine:
 structural aspects and data correlations
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3126
_journal_page_last               3135
_journal_paper_doi               10.1039/b303729k
_journal_year                    2003
_chemical_formula_sum            'C40 H42 Br2 Cu2 N4 O12'
_chemical_formula_weight         1057.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.83(1)
_cell_angle_beta                 105.40(1)
_cell_angle_gamma                104.06(1)
_cell_formula_units_Z            2
_cell_length_a                   13.230(1)
_cell_length_b                   13.242(1)
_cell_length_c                   13.426(1)
_cell_measurement_reflns_used    19400
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2066.6(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (A.L.Spek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  0.6555
_exptl_absorpt_correction_T_min  0.5356
_exptl_absorpt_correction_type   'Empirical from multiple refl.'
_exptl_absorpt_process_details   'MULABS (Platon2000; cf. Blessing 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.052(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+9.5313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                10246
_reflns_number_total             11552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303729k.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2066.6(3)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7013043
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.4724(9) 0.7461(9) 1.0539(8) 0.032(2) Uani 1 1 d . . .
C2B C 0.0863(9) 0.0552(8) 0.7206(8) 0.032(3) Uani 1 1 d . . .
C2C C 0.6929(9) 1.2362(9) 0.8262(9) 0.031(2) Uani 1 1 d . . .
C2D C 0.3507(10) 0.5464(8) 0.4416(9) 0.032(3) Uani 1 1 d . . .
C3A C 0.5574(9) 0.8344(10) 1.0549(9) 0.038(3) Uani 1 1 d . . .
H3A H 0.5963 0.8198 1.0056 0.046 Uiso 1 1 calc R . .
C3B C 0.0104(10) -0.0352(9) 0.7290(9) 0.035(3) Uani 1 1 d . . .
H3B H -0.0260 -0.0218 0.7808 0.042 Uiso 1 1 calc R . .
C3C C 0.6883(10) 1.3257(9) 0.9084(9) 0.033(3) Uani 1 1 d . . .
H3C H 0.6401 1.3130 0.9485 0.040 Uiso 1 1 calc R . .
C3D C 0.3521(9) 0.4558(10) 0.3576(9) 0.037(3) Uani 1 1 d . . .
H3D H 0.4031 0.4693 0.3205 0.044 Uiso 1 1 calc R . .
C4B C -0.0116(9) -0.1421(9) 0.6635(9) 0.0346(16) Uani 1 1 d . . .
H4B H -0.0631 -0.2019 0.6700 0.041 Uiso 1 1 calc R . .
C4A C 0.5863(9) 0.9414(9) 1.1251(9) 0.0346(16) Uani 1 1 d . . .
H4A H 0.6424 0.9999 1.1223 0.041 Uiso 1 1 calc R . .
C4C C 0.7549(10) 1.4301(9) 0.9279(8) 0.0352(17) Uani 1 1 d . . .
H4C H 0.7502 1.4910 0.9799 0.042 Uiso 1 1 calc R . .
C4D C 0.2809(9) 0.3484(9) 0.3287(8) 0.0352(17) Uani 1 1 d . . .
H4D H 0.2822 0.2896 0.2715 0.042 Uiso 1 1 calc R . .
C5A C 0.5321(9) 0.9624(9) 1.2003(9) 0.036(3) Uani 1 1 d . . .
C5B C 0.0412(8) -0.1628(9) 0.5882(9) 0.030(2) Uani 1 1 d . . .
C5C C 0.8293(10) 1.4498(8) 0.8738(8) 0.030(2) Uani 1 1 d . . .
C5D C 0.2091(9) 0.3288(9) 0.3839(8) 0.030(2) Uani 1 1 d . . .
C7A C 0.4501(9) 0.8780(9) 1.2031(9) 0.034(2) Uani 1 1 d . . .
H7A H 0.4150 0.8923 1.2559 0.041 Uiso 1 1 calc R . .
C7B C 0.1126(10) -0.0819(9) 0.5764(9) 0.034(3) Uani 1 1 d . . .
H7B H 0.1450 -0.0990 0.5217 0.041 Uiso 1 1 calc R . .
C7C C 0.8386(10) 1.3692(9) 0.8000(10) 0.037(3) Uani 1 1 d . . .
H7C H 0.8901 1.3850 0.7638 0.044 Uiso 1 1 calc R . .
C7D C 0.2033(9) 0.4145(9) 0.4673(9) 0.032(2) Uani 1 1 d . . .
H7D H 0.1499 0.3992 0.5015 0.039 Uiso 1 1 calc R . .
C8A C 0.4181(8) 0.7706(8) 1.1280(8) 0.026(2) Uani 1 1 d . . .
C8B C 0.1429(8) 0.0326(8) 0.6451(8) 0.029(2) Uani 1 1 d . . .
C8C C 0.7710(9) 1.2583(9) 0.7745(8) 0.033(3) Uani 1 1 d . . .
C8D C 0.2790(9) 0.5259(8) 0.5004(9) 0.028(2) Uani 1 1 d . . .
C9A C 0.3217(9) 0.6920(8) 1.1291(9) 0.031(2) Uani 1 1 d . . .
H9A H 0.2864 0.7186 1.1783 0.037 Uiso 1 1 calc R . .
C9B C 0.2258(9) 0.1177(9) 0.6306(8) 0.031(2) Uani 1 1 d . . .
H9B H 0.2584 0.0943 0.5776 0.037 Uiso 1 1 calc R . .
C9C C 0.7846(8) 1.1683(8) 0.6913(8) 0.027(2) Uani 1 1 d . . .
H9C H 0.8400 1.1898 0.6609 0.033 Uiso 1 1 calc R . .
C9D C 0.2779(9) 0.6000(9) 0.5954(9) 0.030(2) Uani 1 1 d . . .
H9D H 0.2290 0.5737 0.6308 0.036 Uiso 1 1 calc R . .
C11A C 0.1761(9) 0.5146(8) 1.0614(8) 0.033(2) Uani 1 1 d . . .
H11A H 0.1152 0.5207 1.0029 0.040 Uiso 1 1 calc R . .
C11B C 0.3364(9) 0.3009(9) 0.6632(8) 0.033(2) Uani 1 1 d . . .
H11B H 0.2940 0.3333 0.6142 0.039 Uiso 1 1 calc R . .
C11C C 0.7513(9) 0.9846(9) 0.5813(8) 0.034(2) Uani 1 1 d . . .
H11C H 0.7997 0.9511 0.6233 0.041 Uiso 1 1 calc R . .
C11D C 0.3514(9) 0.7784(8) 0.7410(9) 0.034(2) Uani 1 1 d . . .
H11D H 0.4133 0.7741 0.7999 0.040 Uiso 1 1 calc R . .
C13A C 0.0454(9) 0.4676(9) 1.1418(9) 0.034(2) Uani 1 1 d . . .
H13A H -0.0101 0.4771 1.0810 0.040 Uiso 1 1 calc R . .
C13B C 0.4695(9) 0.3437(9) 0.5859(9) 0.035(2) Uani 1 1 d . . .
H13B H 0.4186 0.3727 0.5404 0.042 Uiso 1 1 calc R . .
C13C C 0.8266(9) 0.9400(8) 0.4466(9) 0.035(2) Uani 1 1 d . . .
H13C H 0.8722 0.9087 0.4944 0.042 Uiso 1 1 calc R . .
C13D C 0.2751(9) 0.8271(8) 0.8756(8) 0.031(2) Uani 1 1 d . . .
H13D H 0.3398 0.8210 0.9297 0.037 Uiso 1 1 calc R . .
C14A C 0.0393(9) 0.3486(8) 1.1082(8) 0.029(2) Uani 1 1 d . . .
H14A H 0.0944 0.3385 1.1689 0.035 Uiso 1 1 calc R . .
C14B C 0.5465(9) 0.4387(9) 0.6923(9) 0.033(2) Uani 1 1 d . . .
H14B H 0.5998 0.4112 0.7369 0.039 Uiso 1 1 calc R . .
C14C C 0.7175(9) 0.8477(9) 0.3680(9) 0.031(2) Uani 1 1 d . . .
H14C H 0.6732 0.8777 0.3177 0.037 Uiso 1 1 calc R . .
C14D C 0.3016(9) 0.9460(9) 0.8746(8) 0.032(2) Uani 1 1 d . . .
H14D H 0.2373 0.9511 0.8192 0.039 Uiso 1 1 calc R . .
C15A C 0.0663(10) 0.3144(8) 1.0039(9) 0.033(2) Uani 1 1 d . . .
H15A H 0.0079 0.3165 0.9402 0.040 Uiso 1 1 calc R . .
C15B C 0.4846(9) 0.4866(9) 0.7606(8) 0.033(3) Uani 1 1 d . . .
H15B H 0.4413 0.5254 0.7207 0.040 Uiso 1 1 calc R . .
C15C C 0.6501(9) 0.8031(10) 0.4314(8) 0.034(3) Uani 1 1 d . . .
H15C H 0.6922 0.7655 0.4742 0.041 Uiso 1 1 calc R . .
C15D C 0.4055(9) 0.9830(8) 0.8475(9) 0.029(2) Uani 1 1 d . . .
H15D H 0.4716 0.9835 0.9053 0.035 Uiso 1 1 calc R . .
C17A C 0.1767(10) 0.3963(8) 1.0245(9) 0.039(3) Uani 1 1 d . . .
H17A H 0.2352 0.3876 1.0832 0.047 Uiso 1 1 calc R . .
C17B C 0.4041(9) 0.3939(9) 0.7761(8) 0.029(2) Uani 1 1 d . . .
H17B H 0.4478 0.3627 0.8256 0.035 Uiso 1 1 calc R . .
C17C C 0.6354(8) 0.8929(9) 0.5091(7) 0.025(2) Uani 1 1 d . . .
H17C H 0.5874 0.9265 0.4668 0.029 Uiso 1 1 calc R . .
C17D C 0.3842(9) 0.8954(9) 0.7364(9) 0.035(3) Uani 1 1 d . . .
H17D H 0.3213 0.9004 0.6793 0.042 Uiso 1 1 calc R . .
C20A C -0.0914(10) 0.3096(9) 1.1922(10) 0.041(3) Uani 1 1 d . . .
H20A H -0.0353 0.2997 1.2522 0.049 Uiso 1 1 calc R . .
C20B C 0.6675(10) 0.4820(11) 0.5954(10) 0.042(3) Uani 1 1 d . . .
H20B H 0.7239 0.4587 0.6415 0.051 Uiso 1 1 calc R . .
C20C C 0.8086(11) 0.8046(11) 0.2435(10) 0.048(3) Uani 1 1 d . . .
H20C H 0.7619 0.8333 0.1937 0.058 Uiso 1 1 calc R . .
C20D C 0.2183(11) 0.9847(9) 1.0065(10) 0.041(3) Uani 1 1 d . . .
H20D H 0.1551 0.9893 0.9492 0.049 Uiso 1 1 calc R . .
C21A C -0.2075(13) 0.2320(10) 1.1690(14) 0.067(4) Uani 1 1 d . . .
H21A H -0.2086 0.1551 1.1473 0.100 Uiso 1 1 calc R . .
H21B H -0.2615 0.2417 1.1094 0.100 Uiso 1 1 calc R . .
H21C H -0.2269 0.2493 1.2354 0.100 Uiso 1 1 calc R . .
C21B C 0.7264(12) 0.5717(12) 0.5659(11) 0.058(4) Uani 1 1 d . . .
H21D H 0.7733 0.6350 0.6329 0.087 Uiso 1 1 calc R . .
H21E H 0.6724 0.5942 0.5188 0.087 Uiso 1 1 calc R . .
H21F H 0.7730 0.5462 0.5264 0.087 Uiso 1 1 calc R . .
C21C C 0.8334(14) 0.7117(13) 0.1756(12) 0.065(4) Uani 1 1 d . . .
H21G H 0.7637 0.6517 0.1283 0.097 Uiso 1 1 calc R . .
H21H H 0.8804 0.6841 0.2241 0.097 Uiso 1 1 calc R . .
H21I H 0.8725 0.7385 0.1299 0.097 Uiso 1 1 calc R . .
C21D C 0.2366(13) 1.0661(12) 1.1175(11) 0.057(4) Uani 1 1 d . . .
H21J H 0.1696 1.0466 1.1364 0.086 Uiso 1 1 calc R . .
H21K H 0.2526 1.1412 1.1142 0.086 Uiso 1 1 calc R . .
H21L H 0.2996 1.0631 1.1735 0.086 Uiso 1 1 calc R . .
C23A C 0.0162(10) 0.5000(9) 1.2452(10) 0.037(3) Uani 1 1 d . . .
H23A H 0.0732 0.4975 1.3087 0.044 Uiso 1 1 calc R . .
H23B H 0.0127 0.5761 1.2622 0.044 Uiso 1 1 calc R . .
C23B C 0.5376(11) 0.3042(10) 0.5239(10) 0.043(3) Uani 1 1 d . . .
H23C H 0.5881 0.2748 0.5678 0.051 Uiso 1 1 calc R . .
H23D H 0.4884 0.2433 0.4545 0.051 Uiso 1 1 calc R . .
C23C C 0.8888(11) 0.9795(10) 0.3764(10) 0.045(3) Uani 1 1 d . . .
H23E H 0.8443 1.0106 0.3286 0.054 Uiso 1 1 calc R . .
H23F H 0.9603 1.0387 0.4243 0.054 Uiso 1 1 calc R . .
C23D C 0.1726(12) 0.7946(9) 0.9060(10) 0.043(3) Uani 1 1 d . . .
H23G H 0.1067 0.7937 0.8491 0.052 Uiso 1 1 calc R . .
H23H H 0.1589 0.7196 0.9115 0.052 Uiso 1 1 calc R . .
C31 C 0.5408(10) 0.5178(9) 1.1585(9) 0.045(3) Uani 1 1 d D . .
H31 H 0.5539 0.5948 1.1729 0.054 Uiso 1 1 calc R . .
C32 C 0.6076(14) 0.4865(11) 1.2321(11) 0.064(4) Uani 1 1 d . . .
H32 H 0.6675 0.5393 1.2950 0.077 Uiso 1 1 calc R . .
C33 C 0.5834(13) 0.3722(13) 1.2102(12) 0.066(4) Uani 1 1 d . . .
H33 H 0.6272 0.3471 1.2604 0.080 Uiso 1 1 calc R . .
C34 C 0.5004(11) 0.2971(10) 1.1206(11) 0.052(3) Uani 1 1 d . . .
H34 H 0.4853 0.2197 1.1055 0.062 Uiso 1 1 calc R . .
C35 C 0.4375(10) 0.3384(8) 1.0506(10) 0.044(3) Uani 1 1 d D . .
H35 H 0.3768 0.2867 0.9877 0.053 Uiso 1 1 calc R . .
C41 C 0.0822(10) 0.4518(8) 0.7067(10) 0.039(3) Uani 1 1 d D . .
H41 H 0.1377 0.5048 0.7727 0.047 Uiso 1 1 calc R . .
C42 C 0.0124(12) 0.4878(11) 0.6404(10) 0.050(3) Uani 1 1 d . . .
H42 H 0.0177 0.5636 0.6607 0.060 Uiso 1 1 calc R . .
C43 C -0.0673(12) 0.4097(13) 0.5417(12) 0.059(4) Uani 1 1 d . . .
H43 H -0.1173 0.4321 0.4940 0.071 Uiso 1 1 calc R . .
C44 C -0.0728(12) 0.2981(12) 0.5137(11) 0.055(3) Uani 1 1 d . . .
H44 H -0.1249 0.2440 0.4464 0.066 Uiso 1 1 calc R . .
C45 C -0.0009(9) 0.2706(10) 0.5865(9) 0.040(3) Uani 1 1 d D . .
H45 H -0.0051 0.1952 0.5686 0.048 Uiso 1 1 calc R . .
C51 C 0.3631(11) 0.9499(8) 0.4696(10) 0.041(3) Uani 1 1 d D . .
H51 H 0.4270 1.0018 0.5290 0.049 Uiso 1 1 calc R . .
C52 C 0.2989(13) 0.9863(11) 0.3985(11) 0.054(4) Uani 1 1 d . . .
H52 H 0.3232 1.0622 0.4052 0.065 Uiso 1 1 calc R . .
C53 C 0.1983(12) 0.9147(11) 0.3160(11) 0.050(3) Uani 1 1 d . . .
H53 H 0.1507 0.9402 0.2695 0.060 Uiso 1 1 calc R . .
C54 C 0.1736(11) 0.8055(11) 0.3071(10) 0.044(3) Uani 1 1 d . . .
H54 H 0.1070 0.7525 0.2520 0.052 Uiso 1 1 calc R . .
C55 C 0.2439(9) 0.7707(8) 0.3771(9) 0.038(3) Uani 1 1 d D . .
H55 H 0.2249 0.6941 0.3677 0.046 Uiso 1 1 calc R . .
C61 C 0.8149(9) 1.0166(10) 0.9149(9) 0.043(3) Uani 1 1 d D . .
H61 H 0.8291 1.0926 0.9227 0.052 Uiso 1 1 calc R . .
C62 C 0.8898(13) 0.9908(12) 0.9878(11) 0.062(4) Uani 1 1 d . . .
H62 H 0.9532 1.0471 1.0441 0.075 Uiso 1 1 calc R . .
C63 C 0.8707(12) 0.8813(14) 0.9771(13) 0.074(5) Uani 1 1 d . . .
H63 H 0.9203 0.8594 1.0257 0.089 Uiso 1 1 calc R . .
C64 C 0.7745(12) 0.8021(12) 0.8912(14) 0.064(4) Uani 1 1 d . . .
H64 H 0.7579 0.7255 0.8814 0.077 Uiso 1 1 calc R . .
C65 C 0.7052(11) 0.8369(9) 0.8219(11) 0.049(3) Uani 1 1 d D . .
H65 H 0.6417 0.7832 0.7632 0.059 Uiso 1 1 calc R . .
N10A N 0.2799(7) 0.5893(7) 1.0690(7) 0.032(2) Uani 1 1 d . . .
N10B N 0.2570(7) 0.2196(7) 0.6832(6) 0.0281(19) Uani 1 1 d . . .
N10C N 0.7303(7) 1.0680(7) 0.6581(7) 0.035(2) Uani 1 1 d . . .
N10D N 0.3413(8) 0.7037(7) 0.6372(7) 0.033(2) Uani 1 1 d . . .
N30 N 0.4573(8) 0.4463(7) 1.0665(7) 0.041(2) Uani 1 1 d D . .
N40 N 0.0762(8) 0.3439(7) 0.6828(7) 0.039(2) Uani 1 1 d D . .
N50 N 0.3365(7) 0.8410(7) 0.4564(7) 0.037(2) Uani 1 1 d D . .
N60 N 0.7245(7) 0.9439(6) 0.8346(7) 0.035(2) Uani 1 1 d D . .
O1A O 0.4480(7) 0.6436(6) 0.9820(7) 0.043(2) Uani 1 1 d . . .
O1B O 0.1026(6) 0.1547(6) 0.7852(6) 0.0337(17) Uani 1 1 d . . .
O1C O 0.6247(6) 1.1373(6) 0.8102(6) 0.0355(18) Uani 1 1 d . . .
O1D O 0.4214(7) 0.6459(6) 0.4640(7) 0.0405(19) Uani 1 1 d . . .
O12A O 0.1528(6) 0.5421(6) 1.1616(6) 0.0359(18) Uani 1 1 d . . .
O12B O 0.4036(6) 0.2581(6) 0.6121(6) 0.0352(18) Uani 1 1 d . . .
O12C O 0.8045(6) 1.0275(6) 0.5141(6) 0.0358(18) Uani 1 1 d . . .
O12D O 0.2521(7) 0.7510(6) 0.7667(6) 0.0354(18) Uani 1 1 d . . .
O16A O 0.0707(7) 0.2053(6) 0.9846(6) 0.0409(18) Uani 1 1 d D . .
H16A H 0.093(11) 0.184(11) 0.933(7) 0.061 Uiso 1 1 d D . .
O16B O 0.5657(7) 0.5665(6) 0.8620(6) 0.045(2) Uani 1 1 d D . .
H16B H 0.541(11) 0.596(11) 0.909(9) 0.068 Uiso 1 1 d D . .
O16C O 0.5472(7) 0.7205(7) 0.3527(6) 0.047(2) Uani 1 1 d D . .
H16C H 0.495(8) 0.695(12) 0.373(11) 0.071 Uiso 1 1 d D . .
O16D O 0.4217(7) 1.0883(6) 0.8395(6) 0.0413(18) Uani 1 1 d D . .
H16D H 0.475(7) 1.108(11) 0.818(11) 0.062 Uiso 1 1 d D . .
O18A O 0.2084(7) 0.3870(6) 0.9308(6) 0.043(2) Uani 1 1 d . . .
O18B O 0.3278(6) 0.4230(6) 0.8184(6) 0.0363(18) Uani 1 1 d . . .
O18C O 0.5913(6) 0.8664(6) 0.5853(6) 0.0314(16) Uani 1 1 d . . .
O18D O 0.4762(7) 0.9086(6) 0.7014(6) 0.043(2) Uani 1 1 d . . .
O19A O -0.0687(6) 0.2804(6) 1.0920(6) 0.0351(17) Uani 1 1 d . . .
O19B O 0.6091(7) 0.5252(6) 0.6604(6) 0.0381(19) Uani 1 1 d . . .
O19C O 0.7487(7) 0.7622(6) 0.3042(6) 0.0390(19) Uani 1 1 d . . .
O19D O 0.3166(6) 1.0160(6) 0.9819(6) 0.0374(19) Uani 1 1 d . . .
O22A O -0.0918(6) 0.4207(7) 1.2237(6) 0.0400(19) Uani 1 1 d . . .
O22B O 0.6006(7) 0.3907(7) 0.4999(6) 0.045(2) Uani 1 1 d . . .
O22C O 0.9093(7) 0.8898(7) 0.3107(7) 0.044(2) Uani 1 1 d . . .
O22D O 0.1916(7) 0.8747(7) 1.0103(6) 0.0384(18) Uani 1 1 d . . .
Cu1 Cu 0.34110(11) 0.51282(10) 0.96537(10) 0.0357(3) Uani 1 1 d . . .
Cu2 Cu 0.20446(10) 0.29171(10) 0.79401(10) 0.0314(3) Uani 1 1 d . . .
Cu3 Cu 0.61810(10) 0.99763(10) 0.71152(10) 0.0318(3) Uani 1 1 d . . .
Cu4 Cu 0.44285(11) 0.77772(10) 0.57446(10) 0.0337(3) Uani 1 1 d . . .
Br6A Br 0.57528(11) 1.10912(9) 1.30047(11) 0.0524(4) Uani 1 1 d . . .
Br6B Br 0.00400(10) -0.31155(9) 0.49237(10) 0.0460(3) Uani 1 1 d . . .
Br6C Br 0.92498(10) 1.59930(9) 0.90976(10) 0.0455(3) Uani 1 1 d . . .
Br6D Br 0.11362(10) 0.18008(8) 0.34824(10) 0.0448(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1A C2A C8A 124.0(10) . . ?
O1A C2A C3A 118.8(10) . . ?
C8A C2A C3A 117.2(10) . . ?
O1B C2B C3B 117.6(11) . . ?
O1B C2B C8B 124.0(10) . . ?
C3B C2B C8B 118.4(9) . . ?
O1C C2C C8C 126.2(10) . . ?
O1C C2C C3C 115.0(10) . . ?
C8C C2C C3C 118.7(10) . . ?
O1D C2D C8D 122.8(9) . . ?
O1D C2D C3D 118.0(11) . . ?
C8D C2D C3D 119.2(10) . . ?
C4A C3A C2A 122.2(11) . . ?
C4A C3A H3A 118.9 . . ?
C2A C3A H3A 118.9 . . ?
C4B C3B C2B 121.1(11) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C4C C3C C2C 118.2(11) . . ?
C4C C3C H3C 120.9 . . ?
C2C C3C H3C 120.9 . . ?
C4D C3D C2D 122.0(11) . . ?
C4D C3D H3D 119.0 . . ?
C2D C3D H3D 119.0 . . ?
C3B C4B C5B 120.0(11) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3A C4A C5A 119.1(10) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C3C C4C C5C 121.8(11) . . ?
C3C C4C H4C 119.1 . . ?
C5C C4C H4C 119.1 . . ?
C5D C4D C3D 118.9(10) . . ?
C5D C4D H4D 120.5 . . ?
C3D C4D H4D 120.5 . . ?
C7A C5A C4A 120.4(10) . . ?
C7A C5A Br6A 120.4(9) . . ?
C4A C5A Br6A 119.2(9) . . ?
C7B C5B C4B 121.6(10) . . ?
C7B C5B Br6B 118.8(9) . . ?
C4B C5B Br6B 119.5(8) . . ?
C7C C5C C4C 121.9(11) . . ?
C7C C5C Br6C 118.7(9) . . ?
C4C C5C Br6C 119.4(8) . . ?
C4D C5D C7D 122.0(10) . . ?
C4D C5D Br6D 119.5(8) . . ?
C7D C5D Br6D 118.5(8) . . ?
C5A C7A C8A 119.9(11) . . ?
C5A C7A H7A 120.1 . . ?
C8A C7A H7A 120.1 . . ?
C5B C7B C8B 121.5(11) . . ?
C5B C7B H7B 119.3 . . ?
C8B C7B H7B 119.3 . . ?
C5C C7C C8C 119.5(11) . . ?
C5C C7C H7C 120.2 . . ?
C8C C7C H7C 120.2 . . ?
C5D C7D C8D 119.6(10) . . ?
C5D C7D H7D 120.2 . . ?
C8D C7D H7D 120.2 . . ?
C2A C8A C7A 121.2(10) . . ?
C2A C8A C9A 123.8(10) . . ?
C7A C8A C9A 114.9(10) . . ?
C2B C8B C7B 117.3(10) . . ?
C2B C8B C9B 124.0(9) . . ?
C7B C8B C9B 118.7(10) . . ?
C2C C8C C7C 119.8(10) . . ?
C2C C8C C9C 122.0(10) . . ?
C7C C8C C9C 118.2(10) . . ?
C9D C8D C2D 127.2(10) . . ?
C9D C8D C7D 114.4(10) . . ?
C2D C8D C7D 118.2(10) . . ?
N10A C9A C8A 125.2(10) . . ?
N10A C9A H9A 117.4 . . ?
C8A C9A H9A 117.4 . . ?
N10B C9B C8B 124.6(10) . . ?
N10B C9B H9B 117.7 . . ?
C8B C9B H9B 117.7 . . ?
N10C C9C C8C 126.1(10) . . ?
N10C C9C H9C 116.9 . . ?
C8C C9C H9C 116.9 . . ?
N10D C9D C8D 122.5(10) . . ?
N10D C9D H9D 118.7 . . ?
C8D C9D H9D 118.7 . . ?
O12A C11A N10A 112.8(8) . . ?
O12A C11A C17A 111.9(9) . . ?
N10A C11A C17A 109.1(9) . . ?
O12A C11A H11A 107.6 . . ?
N10A C11A H11A 107.6 . . ?
C17A C11A H11A 107.6 . . ?
O12B C11B N10B 114.2(9) . . ?
O12B C11B C17B 112.9(8) . . ?
N10B C11B C17B 106.1(8) . . ?
O12B C11B H11B 107.8 . . ?
N10B C11B H11B 107.8 . . ?
C17B C11B H11B 107.8 . . ?
O12C C11C N10C 113.0(9) . . ?
O12C C11C C17C 110.9(8) . . ?
N10C C11C C17C 106.5(8) . . ?
O12C C11C H11C 108.8 . . ?
N10C C11C H11C 108.8 . . ?
C17C C11C H11C 108.8 . . ?
O12D C11D N10D 112.5(8) . . ?
O12D C11D C17D 112.2(9) . . ?
N10D C11D C17D 107.3(9) . . ?
O12D C11D H11D 108.2 . . ?
N10D C11D H11D 108.2 . . ?
C17D C11D H11D 108.2 . . ?
O12A C13A C14A 112.8(9) . . ?
O12A C13A C23A 108.4(8) . . ?
C14A C13A C23A 110.9(10) . . ?
O12A C13A H13A 108.2 . . ?
C14A C13A H13A 108.2 . . ?
C23A C13A H13A 108.2 . . ?
O12B C13B C23B 112.8(9) . . ?
O12B C13B C14B 109.4(9) . . ?
C23B C13B C14B 108.9(10) . . ?
O12B C13B H13B 108.6 . . ?
C23B C13B H13B 108.6 . . ?
C14B C13B H13B 108.6 . . ?
O12C C13C C23C 111.7(9) . . ?
O12C C13C C14C 110.6(9) . . ?
C23C C13C C14C 107.2(9) . . ?
O12C C13C H13C 109.1 . . ?
C23C C13C H13C 109.1 . . ?
C14C C13C H13C 109.1 . . ?
O12D C13D C23D 107.6(9) . . ?
O12D C13D C14D 109.7(8) . . ?
C23D C13D C14D 110.5(9) . . ?
O12D C13D H13D 109.6 . . ?
C23D C13D H13D 109.6 . . ?
C14D C13D H13D 109.6 . . ?
O19A C14A C13A 109.4(9) . . ?
O19A C14A C15A 109.9(8) . . ?
C13A C14A C15A 111.6(9) . . ?
O19A C14A H14A 108.6 . . ?
C13A C14A H14A 108.6 . . ?
C15A C14A H14A 108.6 . . ?
O19B C14B C15B 109.5(9) . . ?
O19B C14B C13B 107.0(8) . . ?
C15B C14B C13B 113.0(9) . . ?
O19B C14B H14B 109.1 . . ?
C15B C14B H14B 109.1 . . ?
C13B C14B H14B 109.1 . . ?
O19C C14C C15C 111.3(9) . . ?
O19C C14C C13C 106.4(9) . . ?
C15C C14C C13C 110.8(9) . . ?
O19C C14C H14C 109.4 . . ?
C15C C14C H14C 109.4 . . ?
C13C C14C H14C 109.4 . . ?
O19D C14D C15D 109.7(9) . . ?
O19D C14D C13D 107.1(8) . . ?
C15D C14D C13D 112.3(9) . . ?
O19D C14D H14D 109.2 . . ?
C15D C14D H14D 109.2 . . ?
C13D C14D H14D 109.2 . . ?
O16A C15A C17A 111.8(9) . . ?
O16A C15A C14A 108.0(8) . . ?
C17A C15A C14A 106.5(9) . . ?
O16A C15A H15A 110.2 . . ?
C17A C15A H15A 110.2 . . ?
C14A C15A H15A 110.2 . . ?
O16B C15B C14B 107.5(9) . . ?
O16B C15B C17B 113.5(9) . . ?
C14B C15B C17B 109.6(9) . . ?
O16B C15B H15B 108.7 . . ?
C14B C15B H15B 108.7 . . ?
C17B C15B H15B 108.7 . . ?
O16C C15C C17C 114.1(9) . . ?
O16C C15C C14C 107.8(8) . . ?
C17C C15C C14C 110.8(9) . . ?
O16C C15C H15C 108.0 . . ?
C17C C15C H15C 108.0 . . ?
C14C C15C H15C 108.0 . . ?
O16D C15D C14D 110.2(9) . . ?
O16D C15D C17D 111.4(9) . . ?
C14D C15D C17D 105.0(8) . . ?
O16D C15D H15D 110.1 . . ?
C14D C15D H15D 110.1 . . ?
C17D C15D H15D 110.1 . . ?
O18A C17A C15A 114.5(8) . . ?
O18A C17A C11A 103.9(9) . . ?
C15A C17A C11A 111.4(10) . . ?
O18A C17A H17A 109.0 . . ?
C15A C17A H17A 109.0 . . ?
C11A C17A H17A 109.0 . . ?
O18B C17B C15B 115.5(9) . . ?
O18B C17B C11B 106.2(8) . . ?
C15B C17B C11B 109.3(8) . . ?
O18B C17B H17B 108.5 . . ?
C15B C17B H17B 108.5 . . ?
C11B C17B H17B 108.5 . . ?
O18C C17C C15C 117.0(9) . . ?
O18C C17C C11C 103.9(7) . . ?
C15C C17C C11C 109.8(8) . . ?
O18C C17C H17C 108.6 . . ?
C15C C17C H17C 108.6 . . ?
C11C C17C H17C 108.6 . . ?
O18D C17D C11D 106.7(9) . . ?
O18D C17D C15D 114.0(9) . . ?
C11D C17D C15D 111.4(9) . . ?
O18D C17D H17D 108.2 . . ?
C11D C17D H17D 108.2 . . ?
C15D C17D H17D 108.2 . . ?
O22A C20A O19A 111.1(9) . . ?
O22A C20A C21A 108.4(10) . . ?
O19A C20A C21A 106.5(10) . . ?
O22A C20A H20A 110.2 . . ?
O19A C20A H20A 110.2 . . ?
C21A C20A H20A 110.2 . . ?
O22B C20B O19B 114.6(9) . . ?
O22B C20B C21B 109.8(10) . . ?
O19B C20B C21B 107.5(11) . . ?
O22B C20B H20B 108.2 . . ?
O19B C20B H20B 108.2 . . ?
C21B C20B H20B 108.2 . . ?
O19C C20C O22C 112.7(10) . . ?
O19C C20C C21C 107.8(11) . . ?
O22C C20C C21C 108.8(11) . . ?
O19C C20C H20C 109.2 . . ?
O22C C20C H20C 109.2 . . ?
C21C C20C H20C 109.2 . . ?
O19D C20D O22D 112.0(9) . . ?
O19D C20D C21D 107.7(10) . . ?
O22D C20D C21D 109.4(10) . . ?
O19D C20D H20D 109.2 . . ?
O22D C20D H20D 109.2 . . ?
C21D C20D H20D 109.2 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20C C21C H21G 109.5 . . ?
C20C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C20C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C20D C21D H21J 109.5 . . ?
C20D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C20D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
O22A C23A C13A 107.1(9) . . ?
O22A C23A H23A 110.3 . . ?
C13A C23A H23A 110.3 . . ?
O22A C23A H23B 110.3 . . ?
C13A C23A H23B 110.3 . . ?
H23A C23A H23B 108.6 . . ?
O22B C23B C13B 110.8(10) . . ?
O22B C23B H23C 109.5 . . ?
C13B C23B H23C 109.5 . . ?
O22B C23B H23D 109.5 . . ?
C13B C23B H23D 109.5 . . ?
H23C C23B H23D 108.1 . . ?
O22C C23C C13C 109.8(10) . . ?
O22C C23C H23E 109.7 . . ?
C13C C23C H23E 109.7 . . ?
O22C C23C H23F 109.7 . . ?
C13C C23C H23F 109.7 . . ?
H23E C23C H23F 108.2 . . ?
O22D C23D C13D 107.9(10) . . ?
O22D C23D H23G 110.1 . . ?
C13D C23D H23G 110.1 . . ?
O22D C23D H23H 110.1 . . ?
C13D C23D H23H 110.1 . . ?
H23G C23D H23H 108.4 . . ?
N30 C31 C32 124.0(11) . . ?
N30 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C31 C32 C33 116.4(12) . . ?
C31 C32 H32 121.8 . . ?
C33 C32 H32 121.8 . . ?
C34 C33 C32 122.2(12) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 116.5(11) . . ?
C33 C34 H34 121.7 . . ?
C35 C34 H34 121.7 . . ?
N30 C35 C34 124.0(11) . . ?
N30 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
N40 C41 C42 123.3(11) . . ?
N40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C43 118.1(12) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
C42 C43 C44 119.7(12) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 117.5(12) . . ?
C45 C44 H44 121.2 . . ?
C43 C44 H44 121.2 . . ?
N40 C45 C44 124.2(12) . . ?
N40 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
N50 C51 C52 120.7(12) . . ?
N50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C53 121.8(12) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 115.3(11) . . ?
C54 C53 H53 122.4 . . ?
C52 C53 H53 122.4 . . ?
C53 C54 C55 121.2(12) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
N50 C55 C54 122.0(10) . . ?
N50 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
N60 C61 C62 125.0(12) . . ?
N60 C61 H61 117.5 . . ?
C62 C61 H61 117.5 . . ?
C61 C62 C63 118.1(12) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C62 C63 C64 117.7(13) . . ?
C62 C63 H63 121.2 . . ?
C64 C63 H63 121.2 . . ?
C65 C64 C63 119.5(13) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
N60 C65 C64 121.9(12) . . ?
N60 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C9A N10A C11A 124.6(10) . . ?
C9A N10A Cu1 125.3(8) . . ?
C11A N10A Cu1 110.0(6) . . ?
C9B N10B C11B 122.5(9) . . ?
C9B N10B Cu2 127.1(8) . . ?
C11B N10B Cu2 110.3(6) . . ?
C9C N10C C11C 123.3(10) . . ?
C9C N10C Cu3 126.4(8) . . ?
C11C N10C Cu3 109.9(7) . . ?
C9D N10D C11D 123.8(9) . . ?
C9D N10D Cu4 125.8(8) . . ?
C11D N10D Cu4 110.3(7) . . ?
C35 N30 C31 116.8(10) . . ?
C35 N30 Cu1 123.5(7) . . ?
C31 N30 Cu1 118.8(7) . . ?
C45 N40 C41 117.2(10) . . ?
C45 N40 Cu2 121.5(7) . . ?
C41 N40 Cu2 120.9(7) . . ?
C55 N50 C51 118.8(10) . . ?
C55 N50 Cu4 119.6(7) . . ?
C51 N50 Cu4 121.4(8) . . ?
C61 N60 C65 117.8(10) . . ?
C61 N60 Cu3 120.7(7) . . ?
C65 N60 Cu3 121.1(7) . . ?
C2A O1A Cu1 127.3(7) . . ?
C2B O1B Cu2 126.3(8) . . ?
C2C O1C Cu3 125.1(7) . . ?
C2D O1D Cu4 127.0(7) . . ?
C13A O12A C11A 107.7(8) . . ?
C11B O12B C13B 108.7(8) . . ?
C13C O12C C11C 108.0(8) . . ?
C11D O12D C13D 107.3(8) . . ?
C15A O16A H16A 113(10) . . ?
C15B O16B H16B 116(10) . . ?
C15C O16C H16C 121(10) . . ?
C15D O16D H16D 112(10) . . ?
C17A O18A Cu2 147.5(6) . . ?
C17A O18A Cu1 109.3(6) . . ?
Cu2 O18A Cu1 100.6(3) . . ?
C17B O18B Cu2 111.0(6) . . ?
C17B O18B Cu1 132.5(7) . . ?
Cu2 O18B Cu1 99.1(3) . . ?
C17C O18C Cu3 112.8(6) . . ?
C17C O18C Cu4 133.5(6) . . ?
Cu3 O18C Cu4 98.6(3) . . ?
C17D O18D Cu3 150.2(7) . . ?
C17D O18D Cu4 108.1(6) . . ?
Cu3 O18D Cu4 101.5(4) . . ?
C14A O19A C20A 109.5(8) . . ?
C20B O19B C14B 110.6(8) . . ?
C20C O19C C14C 110.4(9) . . ?
C20D O19D C14D 110.2(8) . . ?
C20A O22A C23A 111.7(8) . . ?
C20B O22B C23B 111.8(9) . . ?
C20C O22C C23C 110.3(9) . . ?
C20D O22D C23D 111.2(8) . . ?
O1A Cu1 O18A 168.5(4) . . ?
O1A Cu1 O18B 98.9(3) . . ?
O18A Cu1 O18B 79.4(3) . . ?
O1A Cu1 N10A 93.7(4) . . ?
O18A Cu1 N10A 83.2(3) . . ?
O18B Cu1 N10A 152.1(4) . . ?
O1A Cu1 N30 97.4(4) . . ?
O18A Cu1 N30 94.1(3) . . ?
O18B Cu1 N30 98.5(3) . . ?
N10A Cu1 N30 104.4(3) . . ?
O1A Cu1 Cu2 139.1(3) . . ?
O18A Cu1 Cu2 39.3(2) . . ?
O18B Cu1 Cu2 40.4(2) . . ?
N10A Cu1 Cu2 120.9(3) . . ?
N30 Cu1 Cu2 94.5(2) . . ?
O18A Cu2 O1B 99.2(3) . . ?
O18A Cu2 N10B 159.6(3) . . ?
O1B Cu2 N10B 94.0(3) . . ?
O18A Cu2 O18B 80.3(3) . . ?
O1B Cu2 O18B 169.9(3) . . ?
N10B Cu2 O18B 84.0(3) . . ?
O18A Cu2 N40 95.7(3) . . ?
O1B Cu2 N40 97.4(3) . . ?
N10B Cu2 N40 98.0(3) . . ?
O18B Cu2 N40 92.7(3) . . ?
O18A Cu2 Cu1 40.1(2) . . ?
O1B Cu2 Cu1 137.1(2) . . ?
N10B Cu2 Cu1 122.1(3) . . ?
O18B Cu2 Cu1 40.5(2) . . ?
N40 Cu2 Cu1 99.3(2) . . ?
O18D Cu3 O1C 98.2(3) . . ?
O18D Cu3 N10C 156.7(3) . . ?
O1C Cu3 N10C 94.0(3) . . ?
O18D Cu3 O18C 80.5(3) . . ?
O1C Cu3 O18C 166.8(3) . . ?
N10C Cu3 O18C 83.1(3) . . ?
O18D Cu3 N60 98.0(4) . . ?
O1C Cu3 N60 99.1(3) . . ?
N10C Cu3 N60 99.6(4) . . ?
O18C Cu3 N60 94.1(3) . . ?
O18D Cu3 Cu4 39.8(2) . . ?
O1C Cu3 Cu4 136.2(2) . . ?
N10C Cu3 Cu4 121.7(3) . . ?
O18C Cu3 Cu4 40.7(2) . . ?
N60 Cu3 Cu4 98.8(2) . . ?
O1D Cu4 O18D 173.2(4) . . ?
O1D Cu4 N10D 93.9(4) . . ?
O18D Cu4 N10D 84.4(4) . . ?
O1D Cu4 O18C 99.5(3) . . ?
O18D Cu4 O18C 79.3(3) . . ?
N10D Cu4 O18C 151.9(3) . . ?
O1D Cu4 N50 94.2(3) . . ?
O18D Cu4 N50 92.7(3) . . ?
N10D Cu4 N50 104.9(3) . . ?
O18C Cu4 N50 98.7(3) . . ?
O1D Cu4 Cu3 139.9(2) . . ?
O18D Cu4 Cu3 38.7(2) . . ?
N10D Cu4 Cu3 120.1(3) . . ?
O18C Cu4 Cu3 40.7(2) . . ?
N50 Cu4 Cu3 96.4(2) . . ?
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
C2A O1A 1.353(13) . ?
C2A C8A 1.392(15) . ?
C2A C3A 1.406(16) . ?
C2B O1B 1.308(12) . ?
C2B C3B 1.415(17) . ?
C2B C8B 1.426(16) . ?
C2C O1C 1.325(13) . ?
C2C C8C 1.404(16) . ?
C2C C3C 1.425(16) . ?
C2D O1D 1.322(13) . ?
C2D C8D 1.407(16) . ?
C2D C3D 1.428(15) . ?
C3A C4A 1.380(16) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.374(15) . ?
C3B H3B 0.9500 . ?
C3C C4C 1.362(16) . ?
C3C H3C 0.9500 . ?
C3D C4D 1.390(16) . ?
C3D H3D 0.9500 . ?
C4B C5B 1.383(16) . ?
C4B H4B 0.9500 . ?
C4A C5A 1.396(17) . ?
C4A H4A 0.9500 . ?
C4C C5C 1.384(17) . ?
C4C H4C 0.9500 . ?
C4D C5D 1.368(16) . ?
C4D H4D 0.9500 . ?
C5A C7A 1.373(17) . ?
C5A Br6A 1.904(11) . ?
C5B C7B 1.319(16) . ?
C5B Br6B 1.916(11) . ?
C5C C7C 1.312(16) . ?
C5C Br6C 1.930(11) . ?
C5D C7D 1.410(15) . ?
C5D Br6D 1.921(10) . ?
C7A C8A 1.402(14) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.450(15) . ?
C7B H7B 0.9500 . ?
C7C C8C 1.420(16) . ?
C7C H7C 0.9500 . ?
C7D C8D 1.444(15) . ?
C7D H7D 0.9500 . ?
C8A C9A 1.444(16) . ?
C8B C9B 1.462(15) . ?
C8C C9C 1.493(14) . ?
C8D C9D 1.403(15) . ?
C9A N10A 1.282(13) . ?
C9A H9A 0.9500 . ?
C9B N10B 1.255(13) . ?
C9B H9B 0.9500 . ?
C9C N10C 1.242(13) . ?
C9C H9C 0.9500 . ?
C9D N10D 1.304(14) . ?
C9D H9D 0.9500 . ?
C11A O12A 1.436(12) . ?
C11A N10A 1.445(14) . ?
C11A C17A 1.520(15) . ?
C11A H11A 1.0000 . ?
C11B O12B 1.397(13) . ?
C11B N10B 1.443(14) . ?
C11B C17B 1.549(14) . ?
C11B H11B 1.0000 . ?
C11C O12C 1.426(13) . ?
C11C N10C 1.442(14) . ?
C11C C17C 1.571(13) . ?
C11C H11C 1.0000 . ?
C11D O12D 1.431(13) . ?
C11D N10D 1.440(13) . ?
C11D C17D 1.526(15) . ?
C11D H11D 1.0000 . ?
C13A O12A 1.430(13) . ?
C13A C14A 1.499(14) . ?
C13A C23A 1.524(16) . ?
C13A H13A 1.0000 . ?
C13B O12B 1.434(13) . ?
C13B C23B 1.477(17) . ?
C13B C14B 1.532(13) . ?
C13B H13B 1.0000 . ?
C13C O12C 1.421(13) . ?
C13C C23C 1.515(17) . ?
C13C C14C 1.538(14) . ?
C13C H13C 1.0000 . ?
C13D O12D 1.452(12) . ?
C13D C23D 1.514(17) . ?
C13D C14D 1.531(15) . ?
C13D H13D 1.0000 . ?
C14A O19A 1.418(13) . ?
C14A C15A 1.522(15) . ?
C14A H14A 1.0000 . ?
C14B O19B 1.469(13) . ?
C14B C15B 1.506(16) . ?
C14B H14B 1.0000 . ?
C14C O19C 1.451(13) . ?
C14C C15C 1.506(15) . ?
C14C H14C 1.0000 . ?
C14D O19D 1.432(12) . ?
C14D C15D 1.514(16) . ?
C14D H14D 1.0000 . ?
C15A O16A 1.419(13) . ?
C15A C17A 1.500(16) . ?
C15A H15A 1.0000 . ?
C15B O16B 1.436(12) . ?
C15B C17B 1.515(16) . ?
C15B H15B 1.0000 . ?
C15C O16C 1.445(12) . ?
C15C C17C 1.458(15) . ?
C15C H15C 1.0000 . ?
C15D O16D 1.395(13) . ?
C15D C17D 1.543(14) . ?
C15D H15D 1.0000 . ?
C17A O18A 1.414(13) . ?
C17A H17A 1.0000 . ?
C17B O18B 1.368(13) . ?
C17B H17B 1.0000 . ?
C17C O18C 1.383(12) . ?
C17C H17C 1.0000 . ?
C17D O18D 1.406(13) . ?
C17D H17D 1.0000 . ?
C20A O22A 1.424(14) . ?
C20A O19A 1.433(14) . ?
C20A C21A 1.526(18) . ?
C20A H20A 1.0000 . ?
C20B O22B 1.404(15) . ?
C20B O19B 1.416(15) . ?
C20B C21B 1.459(18) . ?
C20B H20B 1.0000 . ?
C20C O19C 1.402(15) . ?
C20C O22C 1.404(15) . ?
C20C C21C 1.494(19) . ?
C20C H20C 1.0000 . ?
C20D O19D 1.417(15) . ?
C20D O22D 1.431(14) . ?
C20D C21D 1.516(17) . ?
C20D H20D 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C23A O22A 1.457(14) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23B O22B 1.406(14) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23C O22C 1.418(14) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C23D O22D 1.440(14) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
C31 N30 1.346(11) . ?
C31 C32 1.362(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.40(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.340(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(17) . ?
C34 H34 0.9500 . ?
C35 N30 1.337(11) . ?
C35 H35 0.9500 . ?
C41 N40 1.360(10) . ?
C41 C42 1.367(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.40(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.41(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(18) . ?
C44 H44 0.9500 . ?
C45 N40 1.353(11) . ?
C45 H45 0.9500 . ?
C51 N50 1.351(10) . ?
C51 C52 1.367(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.40(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(16) . ?
C54 H54 0.9500 . ?
C55 N50 1.322(10) . ?
C55 H55 0.9500 . ?
C61 N60 1.321(11) . ?
C61 C62 1.370(17) . ?
C61 H61 0.9500 . ?
C62 C63 1.37(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.41(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(18) . ?
C64 H64 0.9500 . ?
C65 N60 1.333(11) . ?
C65 H65 0.9500 . ?
N10A Cu1 1.973(9) . ?
N10B Cu2 1.937(8) . ?
N10C Cu3 1.955(9) . ?
N10D Cu4 1.964(9) . ?
N30 Cu1 2.268(9) . ?
N40 Cu2 2.310(9) . ?
N50 Cu4 2.294(9) . ?
N60 Cu3 2.252(8) . ?
O1A Cu1 1.869(8) . ?
O1B Cu2 1.934(7) . ?
O1C Cu3 1.946(7) . ?
O1D Cu4 1.881(7) . ?
O16A H16A 0.839(10) . ?
O16B H16B 0.841(10) . ?
O16C H16C 0.841(11) . ?
O16D H16D 0.841(11) . ?
O18A Cu2 1.923(7) . ?
O18A Cu1 1.955(7) . ?
O18B Cu2 1.960(7) . ?
O18B Cu1 1.963(7) . ?
O18C Cu3 1.972(7) . ?
O18C Cu4 1.974(7) . ?
O18D Cu3 1.908(8) . ?
O18D Cu4 1.955(7) . ?
Cu1 Cu2 2.9842(17) . ?
Cu3 Cu4 2.9920(17) . ?
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
O16A H16A O1B 0.839(10) 1.96(5) 2.760(10) 159(13) .
O16B H16B O1A 0.841(10) 1.89(4) 2.705(12) 164(14) .
O16C H16C O1D 0.841(11) 1.89(5) 2.694(11) 159(14) .
O16D H16D O1C 0.841(11) 1.96(5) 2.762(11) 159(13) .
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
O1A C2A C3A C4A 179.4(10) . . . . ?
C8A C2A C3A C4A -0.5(17) . . . . ?
O1B C2B C3B C4B 179.6(10) . . . . ?
C8B C2B C3B C4B -2.3(16) . . . . ?
O1C C2C C3C C4C -178.9(9) . . . . ?
C8C C2C C3C C4C 4.4(16) . . . . ?
O1D C2D C3D C4D 179.9(10) . . . . ?
C8D C2D C3D C4D 3.1(17) . . . . ?
C2B C3B C4B C5B 0.3(17) . . . . ?
C2A C3A C4A C5A 2.2(18) . . . . ?
C2C C3C C4C C5C -3.0(16) . . . . ?
C2D C3D C4D C5D -1.4(17) . . . . ?
C3A C4A C5A C7A -0.9(17) . . . . ?
C3A C4A C5A Br6A 177.9(9) . . . . ?
C3B C4B C5B C7B -0.5(16) . . . . ?
C3B C4B C5B Br6B -176.9(8) . . . . ?
C3C C4C C5C C7C 0.9(17) . . . . ?
C3C C4C C5C Br6C -177.7(8) . . . . ?
C3D C4D C5D C7D 1.6(17) . . . . ?
C3D C4D C5D Br6D -178.0(8) . . . . ?
C4A C5A C7A C8A -1.9(17) . . . . ?
Br6A C5A C7A C8A 179.2(8) . . . . ?
C4B C5B C7B C8B 2.6(16) . . . . ?
Br6B C5B C7B C8B 179.0(8) . . . . ?
C4C C5C C7C C8C -0.3(17) . . . . ?
Br6C C5C C7C C8C 178.3(8) . . . . ?
C4D C5D C7D C8D -3.4(16) . . . . ?
Br6D C5D C7D C8D 176.1(7) . . . . ?
O1A C2A C8A C7A 177.7(9) . . . . ?
C3A C2A C8A C7A -2.4(16) . . . . ?
O1A C2A C8A C9A -6.8(17) . . . . ?
C3A C2A C8A C9A 173.1(9) . . . . ?
C5A C7A C8A C2A 3.6(16) . . . . ?
C5A C7A C8A C9A -172.3(10) . . . . ?
O1B C2B C8B C7B -177.9(9) . . . . ?
C3B C2B C8B C7B 4.2(15) . . . . ?
O1B C2B C8B C9B -0.1(16) . . . . ?
C3B C2B C8B C9B -178.0(9) . . . . ?
C5B C7B C8B C2B -4.4(16) . . . . ?
C5B C7B C8B C9B 177.6(10) . . . . ?
O1C C2C C8C C7C 179.9(10) . . . . ?
C3C C2C C8C C7C -3.8(17) . . . . ?
O1C C2C C8C C9C 0.9(18) . . . . ?
C3C C2C C8C C9C 177.2(9) . . . . ?
C5C C7C C8C C2C 1.8(17) . . . . ?
C5C C7C C8C C9C -179.2(10) . . . . ?
O1D C2D C8D C9D -7.1(17) . . . . ?
C3D C2D C8D C9D 169.5(10) . . . . ?
O1D C2D C8D C7D 178.6(9) . . . . ?
C3D C2D C8D C7D -4.8(15) . . . . ?
C5D C7D C8D C9D -170.0(9) . . . . ?
C5D C7D C8D C2D 5.0(15) . . . . ?
C2A C8A C9A N10A 5.8(16) . . . . ?
C7A C8A C9A N10A -178.5(10) . . . . ?
C2B C8B C9B N10B 0.6(16) . . . . ?
C7B C8B C9B N10B 178.4(10) . . . . ?
C2C C8C C9C N10C 0.9(17) . . . . ?
C7C C8C C9C N10C -178.1(11) . . . . ?
C2D C8D C9D N10D 5.2(17) . . . . ?
C7D C8D C9D N10D 179.7(10) . . . . ?
O12A C13A C14A O19A 179.0(8) . . . . ?
C23A C13A C14A O19A 57.2(11) . . . . ?
O12A C13A C14A C15A -59.1(11) . . . . ?
C23A C13A C14A C15A 179.0(9) . . . . ?
O12B C13B C14B O19B -178.2(8) . . . . ?
C23B C13B C14B O19B 58.2(12) . . . . ?
O12B C13B C14B C15B -57.5(12) . . . . ?
C23B C13B C14B C15B 178.8(10) . . . . ?
O12C C13C C14C O19C -179.2(8) . . . . ?
C23C C13C C14C O19C 58.7(11) . . . . ?
O12C C13C C14C C15C -58.0(12) . . . . ?
C23C C13C C14C C15C 179.9(10) . . . . ?
O12D C13D C14D O19D 176.5(8) . . . . ?
C23D C13D C14D O19D 58.0(11) . . . . ?
O12D C13D C14D C15D -63.0(11) . . . . ?
C23D C13D C14D C15D 178.5(9) . . . . ?
O19A C14A C15A O16A -64.7(11) . . . . ?
C13A C14A C15A O16A 173.7(8) . . . . ?
O19A C14A C15A C17A 175.1(9) . . . . ?
C13A C14A C15A C17A 53.5(12) . . . . ?
O19B C14B C15B O16B -66.4(11) . . . . ?
C13B C14B C15B O16B 174.4(9) . . . . ?
O19B C14B C15B C17B 169.8(8) . . . . ?
C13B C14B C15B C17B 50.6(11) . . . . ?
O19C C14C C15C O16C -64.2(12) . . . . ?
C13C C14C C15C O16C 177.6(9) . . . . ?
O19C C14C C15C C17C 170.3(8) . . . . ?
C13C C14C C15C C17C 52.1(11) . . . . ?
O19D C14D C15D O16D -65.4(11) . . . . ?
C13D C14D C15D O16D 175.6(8) . . . . ?
O19D C14D C15D C17D 174.5(8) . . . . ?
C13D C14D C15D C17D 55.6(11) . . . . ?
O16A C15A C17A O18A 70.8(13) . . . . ?
C14A C15A C17A O18A -171.5(9) . . . . ?
O16A C15A C17A C11A -171.7(9) . . . . ?
C14A C15A C17A C11A -54.0(12) . . . . ?
O12A C11A C17A O18A -176.0(9) . . . . ?
N10A C11A C17A O18A -50.4(11) . . . . ?
O12A C11A C17A C15A 60.3(12) . . . . ?
N10A C11A C17A C15A -174.1(9) . . . . ?
O16B C15B C17B O18B 71.7(12) . . . . ?
C14B C15B C17B O18B -168.1(8) . . . . ?
O16B C15B C17B C11B -168.6(9) . . . . ?
C14B C15B C17B C11B -48.4(11) . . . . ?
O12B C11B C17B O18B -176.8(8) . . . . ?
N10B C11B C17B O18B -51.0(10) . . . . ?
O12B C11B C17B C15B 57.9(11) . . . . ?
N10B C11B C17B C15B -176.3(8) . . . . ?
O16C C15C C17C O18C 68.5(11) . . . . ?
C14C C15C C17C O18C -169.6(8) . . . . ?
O16C C15C C17C C11C -173.4(8) . . . . ?
C14C C15C C17C C11C -51.5(11) . . . . ?
O12C C11C C17C O18C -175.5(8) . . . . ?
N10C C11C C17C O18C -52.2(10) . . . . ?
O12C C11C C17C C15C 58.7(11) . . . . ?
N10C C11C C17C C15C -178.1(9) . . . . ?
O12D C11D C17D O18D -175.0(8) . . . . ?
N10D C11D C17D O18D -50.9(11) . . . . ?
O12D C11D C17D C15D 60.0(11) . . . . ?
N10D C11D C17D C15D -175.8(9) . . . . ?
O16D C15D C17D O18D 66.7(12) . . . . ?
C14D C15D C17D O18D -174.1(9) . . . . ?
O16D C15D C17D C11D -172.5(9) . . . . ?
C14D C15D C17D C11D -53.3(11) . . . . ?
O12A C13A C23A O22A -178.3(8) . . . . ?
C14A C13A C23A O22A -53.9(11) . . . . ?
O12B C13B C23B O22B 179.9(9) . . . . ?
C14B C13B C23B O22B -58.5(13) . . . . ?
O12C C13C C23C O22C 179.9(9) . . . . ?
C14C C13C C23C O22C -58.7(12) . . . . ?
O12D C13D C23D O22D -175.7(8) . . . . ?
C14D C13D C23D O22D -55.9(11) . . . . ?
N30 C31 C32 C33 -2(2) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 N30 2(2) . . . . ?
N40 C41 C42 C43 -1.7(19) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C43 C44 C45 N40 -1(2) . . . . ?
N50 C51 C52 C53 6.1(19) . . . . ?
C51 C52 C53 C54 -4.5(19) . . . . ?
C52 C53 C54 C55 0.9(19) . . . . ?
C53 C54 C55 N50 1.2(19) . . . . ?
N60 C61 C62 C63 0(2) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C63 C64 C65 N60 -2(2) . . . . ?
C8A C9A N10A C11A -172.3(9) . . . . ?
C8A C9A N10A Cu1 2.7(14) . . . . ?
O12A C11A N10A C9A -31.4(15) . . . . ?
C17A C11A N10A C9A -156.4(10) . . . . ?
O12A C11A N10A Cu1 153.0(7) . . . . ?
C17A C11A N10A Cu1 28.0(10) . . . . ?
C8B C9B N10B C11B -177.8(9) . . . . ?
C8B C9B N10B Cu2 -1.0(15) . . . . ?
O12B C11B N10B C9B -21.5(14) . . . . ?
C17B C11B N10B C9B -146.5(9) . . . . ?
O12B C11B N10B Cu2 161.2(6) . . . . ?
C17B C11B N10B Cu2 36.2(9) . . . . ?
C8C C9C N10C C11C -176.9(10) . . . . ?
C8C C9C N10C Cu3 -4.2(16) . . . . ?
O12C C11C N10C C9C -24.4(15) . . . . ?
C17C C11C N10C C9C -146.4(10) . . . . ?
O12C C11C N10C Cu3 161.9(7) . . . . ?
C17C C11C N10C Cu3 39.8(9) . . . . ?
C8D C9D N10D C11D -172.6(9) . . . . ?
C8D C9D N10D Cu4 3.2(15) . . . . ?
O12D C11D N10D C9D -29.8(15) . . . . ?
C17D C11D N10D C9D -153.6(10) . . . . ?
O12D C11D N10D Cu4 153.9(7) . . . . ?
C17D C11D N10D Cu4 30.0(10) . . . . ?
C34 C35 N30 C31 -2.7(19) . . . . ?
C34 C35 N30 Cu1 -171.4(10) . . . . ?
C32 C31 N30 C35 2.9(19) . . . . ?
C32 C31 N30 Cu1 172.1(11) . . . . ?
C44 C45 N40 C41 -0.8(18) . . . . ?
C44 C45 N40 Cu2 -174.7(10) . . . . ?
C42 C41 N40 C45 2.3(17) . . . . ?
C42 C41 N40 Cu2 176.2(9) . . . . ?
C54 C55 N50 C51 0.2(17) . . . . ?
C54 C55 N50 Cu4 176.5(9) . . . . ?
C52 C51 N50 C55 -3.7(17) . . . . ?
C52 C51 N50 Cu4 180.0(8) . . . . ?
C62 C61 N60 C65 -1(2) . . . . ?
C62 C61 N60 Cu3 -174.1(12) . . . . ?
C64 C65 N60 C61 2(2) . . . . ?
C64 C65 N60 Cu3 174.7(11) . . . . ?
C8A C2A O1A Cu1 -1.0(16) . . . . ?
C3A C2A O1A Cu1 179.1(8) . . . . ?
C3B C2B O1B Cu2 178.0(7) . . . . ?
C8B C2B O1B Cu2 0.1(14) . . . . ?
C8C C2C O1C Cu3 0.8(16) . . . . ?
C3C C2C O1C Cu3 -175.6(7) . . . . ?
C8D C2D O1D Cu4 0.1(15) . . . . ?
C3D C2D O1D Cu4 -176.6(8) . . . . ?
C14A C13A O12A C11A 60.2(11) . . . . ?
C23A C13A O12A C11A -176.6(9) . . . . ?
N10A C11A O12A C13A 176.2(9) . . . . ?
C17A C11A O12A C13A -60.3(11) . . . . ?
N10B C11B O12B C13B 173.6(8) . . . . ?
C17B C11B O12B C13B -65.1(11) . . . . ?
C23B C13B O12B C11B -175.7(9) . . . . ?
C14B C13B O12B C11B 63.0(11) . . . . ?
C23C C13C O12C C11C -177.0(9) . . . . ?
C14C C13C O12C C11C 63.6(11) . . . . ?
N10C C11C O12C C13C 176.8(8) . . . . ?
C17C C11C O12C C13C -63.8(11) . . . . ?
N10D C11D O12D C13D 176.3(8) . . . . ?
C17D C11D O12D C13D -62.6(10) . . . . ?
C23D C13D O12D C11D -176.9(9) . . . . ?
C14D C13D O12D C11D 62.8(11) . . . . ?
C15A C17A O18A Cu2 -33(2) . . . . ?
C11A C17A O18A Cu2 -154.5(11) . . . . ?
C15A C17A O18A Cu1 171.2(8) . . . . ?
C11A C17A O18A Cu1 49.5(10) . . . . ?
C15B C17B O18B Cu2 163.3(6) . . . . ?
C11B C17B O18B Cu2 42.0(9) . . . . ?
C15B C17B O18B Cu1 -71.3(11) . . . . ?
C11B C17B O18B Cu1 167.4(7) . . . . ?
C15C C17C O18C Cu3 162.2(7) . . . . ?
C11C C17C O18C Cu3 40.9(9) . . . . ?
C15C C17C O18C Cu4 -69.3(11) . . . . ?
C11C C17C O18C Cu4 169.5(7) . . . . ?
C11D C17D O18D Cu3 -139.5(13) . . . . ?
C15D C17D O18D Cu3 -16(2) . . . . ?
C11D C17D O18D Cu4 47.0(9) . . . . ?
C15D C17D O18D Cu4 170.4(7) . . . . ?
C13A C14A O19A C20A -59.9(11) . . . . ?
C15A C14A O19A C20A 177.2(9) . . . . ?
O22A C20A O19A C14A 63.0(12) . . . . ?
C21A C20A O19A C14A -179.1(10) . . . . ?
O22B C20B O19B C14B 57.0(12) . . . . ?
C21B C20B O19B C14B 179.4(9) . . . . ?
C15B C14B O19B C20B -179.6(8) . . . . ?
C13B C14B O19B C20B -56.8(11) . . . . ?
O22C C20C O19C C14C 62.7(13) . . . . ?
C21C C20C O19C C14C -177.3(10) . . . . ?
C15C C14C O19C C20C 178.3(9) . . . . ?
C13C C14C O19C C20C -60.8(12) . . . . ?
O22D C20D O19D C14D 63.2(12) . . . . ?
C21D C20D O19D C14D -176.4(9) . . . . ?
C15D C14D O19D C20D 177.8(9) . . . . ?
C13D C14D O19D C20D -60.1(11) . . . . ?
O19A C20A O22A C23A -62.1(12) . . . . ?
C21A C20A O22A C23A -178.9(10) . . . . ?
C13A C23A O22A C20A 56.3(12) . . . . ?
O19B C20B O22B C23B -55.7(14) . . . . ?
C21B C20B O22B C23B -176.8(11) . . . . ?
C13B C23B O22B C20B 56.0(14) . . . . ?
O19C C20C O22C C23C -60.5(14) . . . . ?
C21C C20C O22C C23C 180.0(12) . . . . ?
C13C C23C O22C C20C 58.6(13) . . . . ?
O19D C20D O22D C23D -61.1(12) . . . . ?
C21D C20D O22D C23D 179.5(11) . . . . ?
C13D C23D O22D C20D 56.3(12) . . . . ?
C2A O1A Cu1 O18A 81(2) . . . . ?
C2A O1A Cu1 O18B 161.7(9) . . . . ?
C2A O1A Cu1 N10A 6.6(9) . . . . ?
C2A O1A Cu1 N30 -98.4(9) . . . . ?
C2A O1A Cu1 Cu2 156.0(7) . . . . ?
C17A O18A Cu1 O1A -104.0(18) . . . . ?
Cu2 O18A Cu1 O1A 88.8(18) . . . . ?
C17A O18A Cu1 O18B 173.0(8) . . . . ?
Cu2 O18A Cu1 O18B 5.9(4) . . . . ?
C17A O18A Cu1 N10A -28.9(8) . . . . ?
Cu2 O18A Cu1 N10A 163.9(4) . . . . ?
C17A O18A Cu1 N30 75.2(8) . . . . ?
Cu2 O18A Cu1 N30 -92.0(4) . . . . ?
C17A O18A Cu1 Cu2 167.2(10) . . . . ?
C17B O18B Cu1 O1A 56.2(9) . . . . ?
Cu2 O18B Cu1 O1A -174.2(4) . . . . ?
C17B O18B Cu1 O18A -135.4(9) . . . . ?
Cu2 O18B Cu1 O18A -5.7(4) . . . . ?
C17B O18B Cu1 N10A 172.2(8) . . . . ?
Cu2 O18B Cu1 N10A -58.2(9) . . . . ?
C17B O18B Cu1 N30 -42.7(9) . . . . ?
Cu2 O18B Cu1 N30 86.9(4) . . . . ?
C17B O18B Cu1 Cu2 -129.6(10) . . . . ?
C9A N10A Cu1 O1A -7.5(9) . . . . ?
C11A N10A Cu1 O1A 168.2(7) . . . . ?
C9A N10A Cu1 O18A -176.3(9) . . . . ?
C11A N10A Cu1 O18A -0.7(7) . . . . ?
C9A N10A Cu1 O18B -124.6(9) . . . . ?
C11A N10A Cu1 O18B 51.0(11) . . . . ?
C9A N10A Cu1 N30 91.1(9) . . . . ?
C11A N10A Cu1 N30 -93.2(7) . . . . ?
C9A N10A Cu1 Cu2 -164.6(7) . . . . ?
C11A N10A Cu1 Cu2 11.1(8) . . . . ?
C35 N30 Cu1 O1A -153.0(10) . . . . ?
C31 N30 Cu1 O1A 38.4(9) . . . . ?
C35 N30 Cu1 O18A 27.1(10) . . . . ?
C31 N30 Cu1 O18A -141.4(9) . . . . ?
C35 N30 Cu1 O18B -52.8(10) . . . . ?
C31 N30 Cu1 O18B 138.7(9) . . . . ?
C35 N30 Cu1 N10A 111.2(10) . . . . ?
C31 N30 Cu1 N10A -57.3(9) . . . . ?
C35 N30 Cu1 Cu2 -12.3(10) . . . . ?
C31 N30 Cu1 Cu2 179.2(9) . . . . ?
C17A O18A Cu2 O1B 6.9(15) . . . . ?
Cu1 O18A Cu2 O1B 163.9(4) . . . . ?
C17A O18A Cu2 N10B -122.6(15) . . . . ?
Cu1 O18A Cu2 N10B 34.4(12) . . . . ?
C17A O18A Cu2 O18B -162.9(15) . . . . ?
Cu1 O18A Cu2 O18B -5.9(4) . . . . ?
C17A O18A Cu2 N40 105.3(15) . . . . ?
Cu1 O18A Cu2 N40 -97.6(4) . . . . ?
C17A O18A Cu2 Cu1 -157.0(17) . . . . ?
C2B O1B Cu2 O18A -164.6(8) . . . . ?
C2B O1B Cu2 N10B -0.3(8) . . . . ?
C2B O1B Cu2 O18B -78.6(19) . . . . ?
C2B O1B Cu2 N40 98.4(8) . . . . ?
C2B O1B Cu2 Cu1 -149.4(7) . . . . ?
C9B N10B Cu2 O18A 131.0(11) . . . . ?
C11B N10B Cu2 O18A -51.9(13) . . . . ?
C9B N10B Cu2 O1B 0.7(9) . . . . ?
C11B N10B Cu2 O1B 177.9(6) . . . . ?
C9B N10B Cu2 O18B 170.8(9) . . . . ?
C11B N10B Cu2 O18B -12.0(6) . . . . ?
C9B N10B Cu2 N40 -97.3(9) . . . . ?
C11B N10B Cu2 N40 79.9(7) . . . . ?
C9B N10B Cu2 Cu1 156.4(8) . . . . ?
C11B N10B Cu2 Cu1 -26.4(7) . . . . ?
C17B O18B Cu2 O18A 148.3(7) . . . . ?
Cu1 O18B Cu2 O18A 5.8(4) . . . . ?
C17B O18B Cu2 O1B 60.6(19) . . . . ?
Cu1 O18B Cu2 O1B -81.9(18) . . . . ?
C17B O18B Cu2 N10B -18.5(6) . . . . ?
Cu1 O18B Cu2 N10B -161.1(4) . . . . ?
C17B O18B Cu2 N40 -116.4(6) . . . . ?
Cu1 O18B Cu2 N40 101.1(4) . . . . ?
C17B O18B Cu2 Cu1 142.5(8) . . . . ?
C45 N40 Cu2 O18A -144.8(9) . . . . ?
C41 N40 Cu2 O18A 41.6(9) . . . . ?
C45 N40 Cu2 O1B -44.7(9) . . . . ?
C41 N40 Cu2 O1B 141.6(8) . . . . ?
C45 N40 Cu2 N10B 50.4(9) . . . . ?
C41 N40 Cu2 N10B -123.2(9) . . . . ?
C45 N40 Cu2 O18B 134.7(9) . . . . ?
C41 N40 Cu2 O18B -38.9(9) . . . . ?
C45 N40 Cu2 Cu1 174.9(8) . . . . ?
C41 N40 Cu2 Cu1 1.3(9) . . . . ?
O1A Cu1 Cu2 O18A -162.3(6) . . . . ?
O18B Cu1 Cu2 O18A -171.1(6) . . . . ?
N10A Cu1 Cu2 O18A -18.7(5) . . . . ?
N30 Cu1 Cu2 O18A 91.1(5) . . . . ?
O1A Cu1 Cu2 O1B 174.1(6) . . . . ?
O18A Cu1 Cu2 O1B -23.7(5) . . . . ?
O18B Cu1 Cu2 O1B 165.3(5) . . . . ?
N10A Cu1 Cu2 O1B -42.3(5) . . . . ?
N30 Cu1 Cu2 O1B 67.4(4) . . . . ?
O1A Cu1 Cu2 N10B 31.2(5) . . . . ?
O18A Cu1 Cu2 N10B -166.5(5) . . . . ?
O18B Cu1 Cu2 N10B 22.4(5) . . . . ?
N10A Cu1 Cu2 N10B 174.8(4) . . . . ?
N30 Cu1 Cu2 N10B -75.5(4) . . . . ?
O1A Cu1 Cu2 O18B 8.8(5) . . . . ?
O18A Cu1 Cu2 O18B 171.1(6) . . . . ?
N10A Cu1 Cu2 O18B 152.4(5) . . . . ?
N30 Cu1 Cu2 O18B -97.9(4) . . . . ?
O1A Cu1 Cu2 N40 -74.4(5) . . . . ?
O18A Cu1 Cu2 N40 87.8(5) . . . . ?
O18B Cu1 Cu2 N40 -83.2(4) . . . . ?
N10A Cu1 Cu2 N40 69.2(4) . . . . ?
N30 Cu1 Cu2 N40 178.9(4) . . . . ?
C17D O18D Cu3 O1C -8.3(16) . . . . ?
Cu4 O18D Cu3 O1C 165.3(4) . . . . ?
C17D O18D Cu3 N10C -129.0(14) . . . . ?
Cu4 O18D Cu3 N10C 44.6(11) . . . . ?
C17D O18D Cu3 O18C -175.0(16) . . . . ?
Cu4 O18D Cu3 O18C -1.4(4) . . . . ?
C17D O18D Cu3 N60 92.2(16) . . . . ?
Cu4 O18D Cu3 N60 -94.2(4) . . . . ?
C17D O18D Cu3 Cu4 -173.6(18) . . . . ?
C2C O1C Cu3 O18D -162.8(8) . . . . ?
C2C O1C Cu3 N10C -2.7(9) . . . . ?
C2C O1C Cu3 O18C -79.6(16) . . . . ?
C2C O1C Cu3 N60 97.6(8) . . . . ?
C2C O1C Cu3 Cu4 -149.3(7) . . . . ?
C9C N10C Cu3 O18D 125.9(10) . . . . ?
C11C N10C Cu3 O18D -60.5(13) . . . . ?
C9C N10C Cu3 O1C 4.4(10) . . . . ?
C11C N10C Cu3 O1C 178.0(7) . . . . ?
C9C N10C Cu3 O18C 171.5(10) . . . . ?
C11C N10C Cu3 O18C -15.0(7) . . . . ?
C9C N10C Cu3 N60 -95.5(9) . . . . ?
C11C N10C Cu3 N60 78.0(7) . . . . ?
C9C N10C Cu3 Cu4 157.8(8) . . . . ?
C11C N10C Cu3 Cu4 -28.7(8) . . . . ?
C17C O18C Cu3 O18D 146.4(6) . . . . ?
Cu4 O18C Cu3 O18D 1.3(4) . . . . ?
C17C O18C Cu3 O1C 61.1(15) . . . . ?
Cu4 O18C Cu3 O1C -83.9(14) . . . . ?
C17C O18C Cu3 N10C -17.0(6) . . . . ?
Cu4 O18C Cu3 N10C -162.0(4) . . . . ?
C17C O18C Cu3 N60 -116.1(6) . . . . ?
Cu4 O18C Cu3 N60 98.8(3) . . . . ?
C17C O18C Cu3 Cu4 145.0(8) . . . . ?
C61 N60 Cu3 O18D -139.3(10) . . . . ?
C65 N60 Cu3 O18D 48.1(10) . . . . ?
C61 N60 Cu3 O1C -39.7(10) . . . . ?
C65 N60 Cu3 O1C 147.8(10) . . . . ?
C61 N60 Cu3 N10C 56.0(10) . . . . ?
C65 N60 Cu3 N10C -116.6(10) . . . . ?
C61 N60 Cu3 O18C 139.7(10) . . . . ?
C65 N60 Cu3 O18C -32.9(10) . . . . ?
C61 N60 Cu3 Cu4 -179.6(9) . . . . ?
C65 N60 Cu3 Cu4 7.9(10) . . . . ?
C2D O1D Cu4 O18D 81(3) . . . . ?
C2D O1D Cu4 N10D 5.4(9) . . . . ?
C2D O1D Cu4 O18C 160.6(9) . . . . ?
C2D O1D Cu4 N50 -99.9(9) . . . . ?
C2D O1D Cu4 Cu3 155.0(7) . . . . ?
C17D O18D Cu4 O1D -101(3) . . . . ?
Cu3 O18D Cu4 O1D 82(3) . . . . ?
C17D O18D Cu4 N10D -25.0(7) . . . . ?
Cu3 O18D Cu4 N10D 158.3(4) . . . . ?
C17D O18D Cu4 O18C 178.0(7) . . . . ?
Cu3 O18D Cu4 O18C 1.4(4) . . . . ?
C17D O18D Cu4 N50 79.7(7) . . . . ?
Cu3 O18D Cu4 N50 -96.9(4) . . . . ?
C17D O18D Cu4 Cu3 176.7(9) . . . . ?
C9D N10D Cu4 O1D -7.1(9) . . . . ?
C11D N10D Cu4 O1D 169.2(7) . . . . ?
C9D N10D Cu4 O18D 179.5(9) . . . . ?
C11D N10D Cu4 O18D -4.2(7) . . . . ?
C9D N10D Cu4 O18C -125.9(9) . . . . ?
C11D N10D Cu4 O18C 50.4(11) . . . . ?
C9D N10D Cu4 N50 88.3(9) . . . . ?
C11D N10D Cu4 N50 -95.4(7) . . . . ?
C9D N10D Cu4 Cu3 -165.0(8) . . . . ?
C11D N10D Cu4 Cu3 11.3(8) . . . . ?
C17C O18C Cu4 O1D 52.3(9) . . . . ?
Cu3 O18C Cu4 O1D -174.5(3) . . . . ?
C17C O18C Cu4 O18D -134.6(9) . . . . ?
Cu3 O18C Cu4 O18D -1.3(4) . . . . ?
C17C O18C Cu4 N10D 169.8(9) . . . . ?
Cu3 O18C Cu4 N10D -57.0(8) . . . . ?
C17C O18C Cu4 N50 -43.5(9) . . . . ?
Cu3 O18C Cu4 N50 89.8(3) . . . . ?
C17C O18C Cu4 Cu3 -133.2(10) . . . . ?
C55 N50 Cu4 O1D 39.4(9) . . . . ?
C51 N50 Cu4 O1D -144.4(8) . . . . ?
C55 N50 Cu4 O18D -140.7(8) . . . . ?
C51 N50 Cu4 O18D 35.6(9) . . . . ?
C55 N50 Cu4 N10D -55.8(9) . . . . ?
C51 N50 Cu4 N10D 120.4(8) . . . . ?
C55 N50 Cu4 O18C 139.7(8) . . . . ?
C51 N50 Cu4 O18C -44.0(9) . . . . ?
C55 N50 Cu4 Cu3 -179.3(8) . . . . ?
C51 N50 Cu4 Cu3 -3.1(8) . . . . ?
O18D Cu3 Cu4 O1D -169.4(6) . . . . ?
O1C Cu3 Cu4 O1D 169.3(6) . . . . ?
N10C Cu3 Cu4 O1D 29.6(5) . . . . ?
O18C Cu3 Cu4 O1D 8.5(5) . . . . ?
N60 Cu3 Cu4 O1D -77.5(5) . . . . ?
O1C Cu3 Cu4 O18D -21.2(5) . . . . ?
N10C Cu3 Cu4 O18D -161.0(5) . . . . ?
O18C Cu3 Cu4 O18D 177.9(6) . . . . ?
N60 Cu3 Cu4 O18D 92.0(5) . . . . ?
O18D Cu3 Cu4 N10D -25.1(5) . . . . ?
O1C Cu3 Cu4 N10D -46.3(5) . . . . ?
N10C Cu3 Cu4 N10D 173.9(4) . . . . ?
O18C Cu3 Cu4 N10D 152.8(5) . . . . ?
N60 Cu3 Cu4 N10D 66.9(4) . . . . ?
O18D Cu3 Cu4 O18C -177.9(6) . . . . ?
O1C Cu3 Cu4 O18C 160.8(5) . . . . ?
N10C Cu3 Cu4 O18C 21.1(5) . . . . ?
N60 Cu3 Cu4 O18C -86.0(4) . . . . ?
O18D Cu3 Cu4 N50 86.2(5) . . . . ?
O1C Cu3 Cu4 N50 65.0(4) . . . . ?
N10C Cu3 Cu4 N50 -74.7(4) . . . . ?
O18C Cu3 Cu4 N50 -95.8(4) . . . . ?
N60 Cu3 Cu4 N50 178.2(4) . . . . ?
