#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326511.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_4326511
loop_
_publ_author_name
'Daniel L. Reger'
'Jacob J. Horger'
'Agota Debreczeni'
'Mark D. Smith'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Syntheses and Characterization of Copper(II) Carboxylate Dimers Formed
 from Enantiopure Ligands Containing a Strong π...π Stacking Synthon:
 Enantioselective Single-Crystal to Single-Crystal Gas/Solid-Mediated
 Transformations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10225
_journal_page_last               10240
_journal_paper_doi               10.1021/ic201238n
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C75 H51 Cu2 N5 O20, 5.0(C H2 Cl2), 0.73 (H2 O)'
_chemical_formula_sum            'C80.02 H51 Cl10.03 Cu2 N5 O20.73'
_chemical_formula_weight         1896.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6310(10)
_cell_length_b                   16.2439(11)
_cell_length_c                   32.635(2)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.820
_cell_measurement_theta_min      2.197
_cell_volume                     8286.3(9)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.1427
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82477
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             3842
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         11942
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0939P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                6819
_reflns_number_total             11942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201238n_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        8286.4(10)
_cod_database_code               4326511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64072(7) 0.22178(8) 0.55329(3) 0.0395(3) Uani 1 1 d . . .
Cu2 Cu 0.51617(7) 0.21064(8) 0.60656(3) 0.0389(3) Uani 1 1 d . . .
C1A C 0.3887(7) 0.4217(6) 0.5398(3) 0.040(3) Uani 1 1 d . . .
C2A C 0.3290(8) 0.4718(6) 0.5666(3) 0.051(3) Uani 1 1 d . . .
C3A C 0.2447(7) 0.4459(6) 0.5692(3) 0.044(3) Uani 1 1 d . . .
C4A C 0.2120(6) 0.3786(6) 0.5474(3) 0.039(2) Uani 1 1 d . . .
C5A C 0.2630(6) 0.3338(7) 0.5187(3) 0.040(3) Uani 1 1 d . . .
C6A C 0.3617(9) 0.5380(6) 0.5874(3) 0.056(3) Uani 1 1 d . . .
H6A H 0.4206 0.5519 0.5856 0.067 Uiso 1 1 calc R . .
C7A C 0.3070(10) 0.5832(7) 0.6108(4) 0.070(4) Uani 1 1 d . . .
H7A H 0.3277 0.6320 0.6234 0.084 Uiso 1 1 calc R . .
C8A C 0.2221(9) 0.5612(8) 0.6170(4) 0.067(4) Uani 1 1 d . . .
H8A H 0.1867 0.5932 0.6344 0.081 Uiso 1 1 calc R . .
C9A C 0.1876(8) 0.4886(7) 0.5965(3) 0.047(3) Uani 1 1 d . . .
C10A C 0.1032(9) 0.4621(9) 0.6021(4) 0.072(4) Uani 1 1 d . . .
H10A H 0.0667 0.4917 0.6201 0.087 Uiso 1 1 calc R . .
C11A C 0.0726(8) 0.3953(9) 0.5822(3) 0.072(4) Uani 1 1 d . . .
H11A H 0.0158 0.3765 0.5868 0.086 Uiso 1 1 calc R . .
C12A C 0.1285(7) 0.3529(8) 0.5537(3) 0.064(3) Uani 1 1 d . . .
H12A H 0.1075 0.3066 0.5391 0.076 Uiso 1 1 calc R . .
C13A C 0.4107(6) 0.3031(6) 0.4943(3) 0.040(3) Uani 1 1 d . . .
H13A H 0.3775 0.2532 0.4861 0.048 Uiso 1 1 calc R . .
C14A C 0.4430(7) 0.3427(7) 0.4543(3) 0.054(3) Uani 1 1 d . . .
H14A H 0.3944 0.3525 0.4359 0.080 Uiso 1 1 calc R . .
H14B H 0.4838 0.3056 0.4409 0.080 Uiso 1 1 calc R . .
H14C H 0.4711 0.3951 0.4605 0.080 Uiso 1 1 calc R . .
C15A C 0.4806(7) 0.2726(5) 0.5247(3) 0.036(2) Uani 1 1 d . . .
N1A N 0.3509(5) 0.3558(5) 0.5175(2) 0.042(2) Uani 1 1 d . . .
O1A O 0.4643(5) 0.4331(4) 0.5370(2) 0.0482(19) Uani 1 1 d . . .
O2A O 0.2388(4) 0.2800(4) 0.49618(19) 0.0434(17) Uani 1 1 d . . .
O3A O 0.5560(4) 0.2661(4) 0.51350(17) 0.0376(17) Uani 1 1 d . . .
O4A O 0.4490(4) 0.2522(4) 0.55962(18) 0.0400(17) Uani 1 1 d . . .
C1B C 0.3851(7) 0.0205(6) 0.5242(3) 0.038(3) Uani 1 1 d . . .
C2B C 0.2908(6) 0.0051(6) 0.5249(3) 0.035(2) Uani 1 1 d . . .
C3B C 0.2605(7) -0.0658(6) 0.5433(3) 0.041(3) Uani 1 1 d . . .
C4B C 0.3188(8) -0.1213(7) 0.5631(3) 0.048(3) Uani 1 1 d . . .
C5B C 0.4079(7) -0.1045(6) 0.5657(3) 0.036(2) Uani 1 1 d . . .
C6B C 0.2357(7) 0.0607(7) 0.5077(3) 0.044(3) Uani 1 1 d . . .
H6B H 0.2572 0.1105 0.4964 0.053 Uiso 1 1 calc R . .
C7B C 0.1505(8) 0.0450(7) 0.5066(3) 0.046(3) Uani 1 1 d . . .
H7B H 0.1129 0.0836 0.4942 0.055 Uiso 1 1 calc R . .
C8B C 0.1181(8) -0.0258(8) 0.5231(3) 0.059(3) Uani 1 1 d . . .
H8B H 0.0585 -0.0365 0.5213 0.070 Uiso 1 1 calc R . .
C9B C 0.1714(7) -0.0825(7) 0.5425(3) 0.052(3) Uani 1 1 d . . .
C10B C 0.1424(9) -0.1594(8) 0.5607(4) 0.084(4) Uani 1 1 d . . .
H10B H 0.0834 -0.1734 0.5601 0.101 Uiso 1 1 calc R . .
C11B C 0.1973(9) -0.2091(8) 0.5777(4) 0.089(4) Uani 1 1 d . . .
H11B H 0.1768 -0.2582 0.5901 0.106 Uiso 1 1 calc R . .
C12B C 0.2860(8) -0.1927(7) 0.5785(4) 0.070(4) Uani 1 1 d . . .
H12B H 0.3237 -0.2322 0.5901 0.083 Uiso 1 1 calc R . .
C13B C 0.5297(7) -0.0162(7) 0.5457(3) 0.050(3) Uani 1 1 d . . .
H13B H 0.5548 -0.0514 0.5677 0.061 Uiso 1 1 calc R . .
C14B C 0.5734(8) -0.0409(7) 0.5052(4) 0.074(4) Uani 1 1 d . . .
H14D H 0.5741 -0.1010 0.5028 0.110 Uiso 1 1 calc R . .
H14E H 0.6323 -0.0200 0.5049 0.110 Uiso 1 1 calc R . .
H14F H 0.5417 -0.0173 0.4821 0.110 Uiso 1 1 calc R . .
C15B C 0.5457(6) 0.0730(6) 0.5577(3) 0.040(3) Uani 1 1 d . . .
N1B N 0.4361(5) -0.0330(5) 0.5449(2) 0.036(2) Uani 1 1 d . . .
O1B O 0.4161(5) 0.0799(4) 0.5059(2) 0.0508(19) Uani 1 1 d . . .
O2B O 0.4592(5) -0.1468(4) 0.5846(2) 0.0517(19) Uani 1 1 d . . .
O3B O 0.6075(4) 0.1095(4) 0.54144(19) 0.0440(18) Uani 1 1 d . . .
O4B O 0.4978(4) 0.1000(4) 0.5869(2) 0.0416(17) Uani 1 1 d . . .
C1C C 0.6743(7) -0.0069(8) 0.6655(4) 0.060(3) Uani 1 1 d . . .
C2C C 0.6357(8) -0.0751(7) 0.6871(4) 0.057(3) Uani 1 1 d . . .
C3C C 0.6317(7) -0.0728(8) 0.7308(4) 0.054(3) Uani 1 1 d . . .
C4C C 0.6589(7) -0.0047(9) 0.7519(4) 0.068(4) Uani 1 1 d . . .
C5C C 0.6958(10) 0.0640(10) 0.7308(4) 0.087(5) Uani 1 1 d . . .
C6C C 0.6092(8) -0.1437(8) 0.6681(4) 0.069(4) Uani 1 1 d . . .
H6C H 0.6134 -0.1451 0.6391 0.083 Uiso 1 1 calc R . .
C7C C 0.5756(10) -0.2141(9) 0.6878(5) 0.100(5) Uani 1 1 d . . .
H7C H 0.5600 -0.2620 0.6729 0.120 Uiso 1 1 calc R . .
C8C C 0.5664(10) -0.2099(9) 0.7299(5) 0.094(5) Uani 1 1 d . . .
H8C H 0.5408 -0.2545 0.7442 0.112 Uiso 1 1 calc R . .
C9C C 0.5946(8) -0.1401(8) 0.7518(4) 0.063(3) Uani 1 1 d . . .
C10C C 0.5901(9) -0.1342(9) 0.7955(5) 0.075(4) Uani 1 1 d . . .
H10C H 0.5685 -0.1797 0.8106 0.090 Uiso 1 1 calc R . .
C11C C 0.6149(10) -0.0682(11) 0.8154(4) 0.087(5) Uani 1 1 d . . .
H11C H 0.6075 -0.0648 0.8442 0.104 Uiso 1 1 calc R . .
C12C C 0.6529(10) -0.0018(9) 0.7937(4) 0.093(5) Uani 1 1 d . . .
H12C H 0.6742 0.0446 0.8082 0.111 Uiso 1 1 calc R . .
C13C C 0.7396(8) 0.1291(8) 0.6651(4) 0.074(4) Uani 1 1 d . . .
H13C H 0.7450 0.1750 0.6853 0.089 Uiso 1 1 calc R . .
C14C C 0.8294(8) 0.1102(10) 0.6505(4) 0.099(6) Uani 1 1 d . . .
H14G H 0.8650 0.0946 0.6740 0.148 Uiso 1 1 calc R . .
H14H H 0.8537 0.1592 0.6373 0.148 Uiso 1 1 calc R . .
H14I H 0.8277 0.0648 0.6308 0.148 Uiso 1 1 calc R . .
C15C C 0.6794(9) 0.1588(8) 0.6329(4) 0.062(4) Uani 1 1 d . . .
N1C N 0.7016(6) 0.0585(6) 0.6877(3) 0.063(3) Uani 1 1 d . . .
O1C O 0.6794(5) -0.0041(5) 0.6273(2) 0.071(2) Uani 1 1 d . . .
O2C O 0.7228(9) 0.1252(8) 0.7472(3) 0.139(5) Uani 1 1 d . . .
O3C O 0.7112(5) 0.1807(5) 0.5984(2) 0.059(2) Uani 1 1 d . . .
O4C O 0.6024(5) 0.1666(5) 0.6429(2) 0.056(2) Uani 1 1 d . . .
C1D C 0.6619(8) 0.3872(11) 0.6883(4) 0.074(5) Uani 1 1 d . . .
C2D C 0.6519(10) 0.3872(12) 0.7321(4) 0.095(6) Uani 1 1 d . . .
C3D C 0.6068(10) 0.4475(14) 0.7509(4) 0.097(6) Uani 1 1 d . . .
C4D C 0.5689(9) 0.5176(11) 0.7283(4) 0.076(4) Uani 1 1 d . . .
C5D C 0.5781(11) 0.5162(12) 0.6814(5) 0.095(6) Uani 1 1 d . . .
C6D C 0.6849(10) 0.3245(15) 0.7561(4) 0.134(8) Uani 1 1 d . . .
H6D H 0.7157 0.2803 0.7441 0.161 Uiso 1 1 calc R . .
C7D C 0.6719(11) 0.3278(14) 0.7980(5) 0.134(8) Uani 1 1 d . . .
H7D H 0.6942 0.2841 0.8141 0.160 Uiso 1 1 calc R . .
C8D C 0.6320(12) 0.3854(17) 0.8165(5) 0.135(9) Uani 1 1 d . . .
H8D H 0.6270 0.3833 0.8455 0.162 Uiso 1 1 calc R . .
C9D C 0.5971(10) 0.4487(13) 0.7961(4) 0.093(6) Uani 1 1 d . . .
C10D C 0.5511(10) 0.5210(14) 0.8116(4) 0.103(7) Uani 1 1 d . . .
H10D H 0.5416 0.5241 0.8403 0.123 Uiso 1 1 calc R . .
C11D C 0.5212(13) 0.5832(11) 0.7886(5) 0.114(7) Uani 1 1 d . . .
H11D H 0.4961 0.6298 0.8014 0.137 Uiso 1 1 calc R . .
C12D C 0.5268(11) 0.5799(9) 0.7458(4) 0.103(6) Uani 1 1 d . . .
H12D H 0.5010 0.6214 0.7294 0.123 Uiso 1 1 calc R . .
C13D C 0.6296(7) 0.4442(7) 0.6198(3) 0.057(3) Uani 1 1 d . . .
H13D H 0.5823 0.4791 0.6087 0.068 Uiso 1 1 calc R . .
C14D C 0.7099(10) 0.4844(11) 0.6057(4) 0.112(6) Uani 1 1 d . . .
H14J H 0.7063 0.5438 0.6106 0.167 Uiso 1 1 calc R . .
H14K H 0.7177 0.4742 0.5764 0.167 Uiso 1 1 calc R . .
H14L H 0.7586 0.4616 0.6209 0.167 Uiso 1 1 calc R . .
C15D C 0.6106(7) 0.3594(7) 0.6052(3) 0.049(3) Uani 1 1 d . . .
N1D N 0.6199(7) 0.4481(7) 0.6650(3) 0.060(3) Uani 1 1 d . . .
O1D O 0.7064(5) 0.3352(6) 0.6704(2) 0.081(3) Uani 1 1 d . . .
O2D O 0.5474(8) 0.5684(7) 0.6593(3) 0.103(4) Uani 1 1 d . . .
O3D O 0.6562(4) 0.3321(4) 0.57522(19) 0.0457(18) Uani 1 1 d . . .
O4D O 0.5483(4) 0.3226(4) 0.62054(18) 0.0470(19) Uani 1 1 d . . .
C1E C 0.2170(7) 0.2693(7) 0.6813(3) 0.053(3) Uani 1 1 d . . .
C2E C 0.1892(7) 0.3110(8) 0.7194(3) 0.056(3) Uani 1 1 d . . .
C3E C 0.1946(6) 0.2684(7) 0.7572(3) 0.043(3) Uani 1 1 d . . .
C4E C 0.2193(7) 0.1849(7) 0.7583(3) 0.045(3) Uani 1 1 d . . .
C5E C 0.2335(7) 0.1408(7) 0.7200(3) 0.041(3) Uani 1 1 d . . .
C6E C 0.1628(8) 0.3921(8) 0.7185(4) 0.077(4) Uani 1 1 d . . .
H6E H 0.1605 0.4209 0.6932 0.092 Uiso 1 1 calc R . .
C7E C 0.1393(9) 0.4316(9) 0.7548(5) 0.082(4) Uani 1 1 d . . .
H7E H 0.1198 0.4870 0.7539 0.099 Uiso 1 1 calc R . .
C8E C 0.1444(8) 0.3893(9) 0.7937(5) 0.083(4) Uani 1 1 d . . .
H8E H 0.1287 0.4159 0.8185 0.099 Uiso 1 1 calc R . .
C9E C 0.1721(8) 0.3114(9) 0.7934(4) 0.066(4) Uani 1 1 d . . .
C10E C 0.1802(9) 0.2720(11) 0.8308(4) 0.083(4) Uani 1 1 d . . .
H10E H 0.1680 0.3001 0.8556 0.100 Uiso 1 1 calc R . .
C11E C 0.2066(9) 0.1901(11) 0.8311(4) 0.087(5) Uani 1 1 d . . .
H11E H 0.2131 0.1633 0.8568 0.105 Uiso 1 1 calc R . .
C12E C 0.2237(8) 0.1459(9) 0.7958(4) 0.074(4) Uani 1 1 d . . .
H12E H 0.2384 0.0892 0.7973 0.088 Uiso 1 1 calc R . .
C13E C 0.2458(7) 0.1434(7) 0.6452(3) 0.052(3) Uani 1 1 d . . .
H13E H 0.2623 0.0857 0.6523 0.063 Uiso 1 1 calc R . .
C14E C 0.1638(7) 0.1369(8) 0.6200(3) 0.065(4) Uani 1 1 d . . .
H14M H 0.1206 0.1066 0.6357 0.098 Uiso 1 1 calc R . .
H14N H 0.1756 0.1077 0.5944 0.098 Uiso 1 1 calc R . .
H14O H 0.1424 0.1923 0.6139 0.098 Uiso 1 1 calc R . .
C15E C 0.3224(8) 0.1800(6) 0.6220(3) 0.043(3) Uani 1 1 d . . .
N1E N 0.2335(5) 0.1862(5) 0.6841(3) 0.048(2) Uani 1 1 d . . .
O1E O 0.2210(5) 0.3045(4) 0.6478(2) 0.063(2) Uani 1 1 d . . .
O2E O 0.2452(5) 0.0672(5) 0.7190(2) 0.055(2) Uani 1 1 d . . .
O3E O 0.3085(4) 0.1837(5) 0.58218(19) 0.057(2) Uani 1 1 d . . .
H3E H 0.3561 0.2024 0.5737 0.085 Uiso 1 1 d R . .
O4E O 0.3869(5) 0.2019(4) 0.63854(19) 0.0453(18) Uani 1 1 d . . .
C1SA C 0.3114(15) 0.5458(19) 0.4353(6) 0.097(2) Uiso 0.469(8) 1 d PD A 1
Cl1A Cl 0.4064(6) 0.5623(6) 0.4070(3) 0.097(2) Uiso 0.469(8) 1 d PD A 1
Cl1B Cl 0.3185(6) 0.5868(6) 0.4831(3) 0.097(2) Uiso 0.469(8) 1 d PD A 1
C1SB C 0.2913(17) 0.581(3) 0.4455(10) 0.097(2) Uiso 0.329(7) 1 d PD B 2
Cl1C Cl 0.3940(8) 0.5886(8) 0.4255(4) 0.097(2) Uiso 0.329(7) 1 d PD B 2
Cl1D Cl 0.2819(8) 0.6381(9) 0.4905(4) 0.097(2) Uiso 0.329(7) 1 d PD B 2
C2SA C 0.395(2) 0.1551(12) 0.3239(16) 0.121(2) Uiso 0.406(9) 1 d PD C 3
Cl2A Cl 0.4171 0.0492 0.3234 0.121(2) Uiso 0.406(9) 1 d PD C 3
Cl2B Cl 0.4863(8) 0.2088(7) 0.3087(5) 0.121(2) Uiso 0.406(9) 1 d PD C 3
C2SB C 0.402(6) 0.1457(16) 0.3321(13) 0.121(2) Uiso 0.270(8) 1 d PD D 4
Cl2C Cl 0.4105(13) 0.0405(11) 0.3209(6) 0.121(2) Uiso 0.270(8) 1 d PD D 4
Cl2D Cl 0.4340(14) 0.1998(10) 0.2881(6) 0.121(2) Uiso 0.270(8) 1 d PD D 4
C2SC C 0.392(4) 0.170(4) 0.344(3) 0.121(2) Uiso 0.194(7) 1 d PD E 5
Cl2E Cl 0.4099(18) 0.0869(17) 0.3101(9) 0.121(2) Uiso 0.194(7) 1 d PD E 5
Cl2F Cl 0.4848(16) 0.2304(15) 0.3400(9) 0.121(2) Uiso 0.194(7) 1 d PD E 5
C2SD C 0.379(5) 0.176(2) 0.297(2) 0.121(2) Uiso 0.224(6) 1 d PD F 6
Cl2G Cl 0.3727(14) 0.0751(13) 0.2784(7) 0.121(2) Uiso 0.224(6) 1 d PD F 6
Cl2H Cl 0.4556(16) 0.1751(15) 0.3371(7) 0.121(2) Uiso 0.224(6) 1 d PD F 6
C3SA C 0.530(2) 0.397(5) 0.2235(10) 0.122(2) Uiso 0.210(6) 1 d PD G 7
Cl3A Cl 0.5147(15) 0.3714(15) 0.2749(6) 0.122(2) Uiso 0.210(6) 1 d PD G 7
Cl3B Cl 0.4284(17) 0.3976(15) 0.2014(7) 0.122(2) Uiso 0.210(6) 1 d PD G 7
C3SB C 0.4137(15) 0.0413(11) 0.2138(5) 0.122(2) Uiso 0.728(8) 1 d PD H 8
Cl3C Cl 0.4660(4) -0.0575(4) 0.2132(2) 0.122(2) Uiso 0.728(8) 1 d PD H 8
Cl3D Cl 0.4138(4) 0.0805(4) 0.1637(2) 0.122(2) Uiso 0.728(8) 1 d PD H 8
C4SA C 0.4767(14) 0.2986(19) 0.1949(6) 0.111(2) Uiso 0.499(8) 1 d PD I 9
Cl4A Cl 0.3750(6) 0.3228(6) 0.2119(3) 0.111(2) Uiso 0.499(8) 1 d PD I 9
Cl4B Cl 0.4828(6) 0.3251(5) 0.1425(3) 0.111(2) Uiso 0.499(8) 1 d PD I 9
C4SB C 0.369(2) 0.277(4) 0.2242(19) 0.111(2) Uiso 0.202(5) 1 d PD J 10
Cl4C Cl 0.3847(13) 0.2097(13) 0.1830(6) 0.111(2) Uiso 0.202(5) 1 d PD J 10
Cl4D Cl 0.4652(14) 0.3290(12) 0.2326(7) 0.111(2) Uiso 0.202(5) 1 d PD J 10
C4SC C 0.474(9) 0.299(3) 0.1685(15) 0.111(2) Uiso 0.122(7) 1 d PD K 11
Cl4E Cl 0.486(3) 0.397(2) 0.1908(10) 0.111(2) Uiso 0.122(7) 1 d PD K 11
Cl4F Cl 0.492(3) 0.313(2) 0.1153(11) 0.111(2) Uiso 0.122(7) 1 d PD K 11
C5SA C 1.0650(14) 0.799(2) 0.4234(7) 0.1091(18) Uiso 0.469(7) 1 d PD L 12
Cl5A Cl 1.1644(5) 0.7594(5) 0.4372(3) 0.1091(18) Uiso 0.469(7) 1 d PD L 12
Cl5B Cl 0.9968(6) 0.8185(6) 0.4640(3) 0.1091(18) Uiso 0.469(7) 1 d PD L 12
C5SB C 0.868(2) 0.686(2) 0.5464(17) 0.1091(18) Uiso 0.273(6) 1 d PD M 13
Cl5C Cl 0.8896(11) 0.5869(10) 0.5654(5) 0.1091(18) Uiso 0.273(6) 1 d PD M 13
Cl5D Cl 0.9577(10) 0.7306(9) 0.5221(5) 0.1091(18) Uiso 0.273(6) 1 d PD M 13
C5SC C 0.917(2) 0.7122(19) 0.5586(13) 0.1091(18) Uiso 0.305(6) 1 d PD N 14
Cl5E Cl 0.8536(9) 0.6274(10) 0.5544(5) 0.1091(18) Uiso 0.305(6) 1 d PD N 14
Cl5F Cl 0.9968(9) 0.6888(9) 0.5935(5) 0.1091(18) Uiso 0.305(6) 1 d PD N 14
C5SD C 1.0841(17) 0.795(3) 0.4598(9) 0.1091(18) Uiso 0.316(7) 1 d PD O 15
Cl5G Cl 1.0815(9) 0.8440(9) 0.4129(4) 0.1091(18) Uiso 0.316(7) 1 d PD O 15
Cl5H Cl 0.9811(9) 0.7994(9) 0.4812(4) 0.1091(18) Uiso 0.316(7) 1 d PD O 15
O1S O 0.3589(10) 0.1517(9) 0.4263(4) 0.112(7) Uiso 0.73(3) 1 d P P 16
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'
Cl Cl 0.1484 0.1585 '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
O3B Cu1 O3D 167.2(3) . .
O3B Cu1 O3C 88.9(3) . .
O3D Cu1 O3C 88.1(3) . .
O3B Cu1 O3A 91.8(3) . .
O3D Cu1 O3A 89.4(3) . .
O3C Cu1 O3A 171.7(3) . .
O3B Cu1 O2A 91.6(3) . 4_556
O3D Cu1 O2A 101.1(3) . 4_556
O3C Cu1 O2A 98.8(3) . 4_556
O3A Cu1 O2A 89.4(2) . 4_556
O3B Cu1 Cu2 82.40(19) . .
O3D Cu1 Cu2 84.9(2) . .
O3C Cu1 Cu2 84.0(2) . .
O3A Cu1 Cu2 87.91(18) . .
O2A Cu1 Cu2 173.34(18) 4_556 .
O4B Cu2 O4C 87.9(3) . .
O4B Cu2 O4D 171.5(3) . .
O4C Cu2 O4D 91.3(3) . .
O4B Cu2 O4A 88.9(3) . .
O4C Cu2 O4A 166.6(3) . .
O4D Cu2 O4A 90.0(3) . .
O4B Cu2 O4E 87.9(3) . .
O4C Cu2 O4E 108.3(3) . .
O4D Cu2 O4E 100.4(3) . .
O4A Cu2 O4E 84.6(2) . .
O4B Cu2 Cu1 87.3(2) . .
O4C Cu2 Cu1 85.1(2) . .
O4D Cu2 Cu1 84.2(2) . .
O4A Cu2 Cu1 81.76(18) . .
O4E Cu2 Cu1 165.59(17) . .
O1A C1A N1A 119.1(9) . .
O1A C1A C2A 124.6(10) . .
N1A C1A C2A 116.4(10) . .
C6A C2A C3A 124.0(11) . .
C6A C2A C1A 118.6(11) . .
C3A C2A C1A 117.3(10) . .
C2A C3A C4A 123.4(10) . .
C2A C3A C9A 118.9(11) . .
C4A C3A C9A 117.7(11) . .
C12A C4A C3A 120.1(10) . .
C12A C4A C5A 118.0(10) . .
C3A C4A C5A 121.9(10) . .
O2A C5A N1A 118.0(9) . .
O2A C5A C4A 126.6(10) . .
N1A C5A C4A 115.4(10) . .
C7A C6A C2A 117.9(13) . .
C7A C6A H6A 121.1 . .
C2A C6A H6A 121.1 . .
C6A C7A C8A 122.9(12) . .
C6A C7A H7A 118.6 . .
C8A C7A H7A 118.6 . .
C7A C8A C9A 119.7(11) . .
C7A C8A H8A 120.1 . .
C9A C8A H8A 120.1 . .
C10A C9A C3A 121.1(11) . .
C10A C9A C8A 122.6(11) . .
C3A C9A C8A 116.3(11) . .
C11A C10A C9A 121.3(12) . .
C11A C10A H10A 119.4 . .
C9A C10A H10A 119.4 . .
C10A C11A C12A 118.4(12) . .
C10A C11A H11A 120.8 . .
C12A C11A H11A 120.8 . .
C4A C12A C11A 121.4(12) . .
C4A C12A H12A 119.3 . .
C11A C12A H12A 119.3 . .
N1A C13A C14A 113.5(8) . .
N1A C13A C15A 107.7(7) . .
C14A C13A C15A 116.3(8) . .
N1A C13A H13A 106.2 . .
C14A C13A H13A 106.2 . .
C15A C13A H13A 106.2 . .
C13A C14A H14A 109.5 . .
C13A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C13A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
O3A C15A O4A 127.2(9) . .
O3A C15A C13A 120.5(8) . .
O4A C15A C13A 112.2(8) . .
C5A N1A C1A 125.2(9) . .
C5A N1A C13A 118.8(9) . .
C1A N1A C13A 115.8(8) . .
C5A O2A Cu1 132.0(6) . 4_456
C15A O3A Cu1 118.2(6) . .
C15A O4A Cu2 124.8(6) . .
O1B C1B N1B 120.7(10) . .
O1B C1B C2B 121.6(9) . .
N1B C1B C2B 117.7(9) . .
C6B C2B C3B 120.8(10) . .
C6B C2B C1B 120.3(10) . .
C3B C2B C1B 118.9(9) . .
C2B C3B C9B 119.3(10) . .
C2B C3B C4B 120.0(10) . .
C9B C3B C4B 120.7(10) . .
C12B C4B C5B 120.6(11) . .
C12B C4B C3B 117.5(11) . .
C5B C4B C3B 121.9(10) . .
O2B C5B N1B 119.9(9) . .
O2B C5B C4B 124.3(10) . .
N1B C5B C4B 115.7(9) . .
C7B C6B C2B 120.3(11) . .
C7B C6B H6B 119.8 . .
C2B C6B H6B 119.8 . .
C6B C7B C8B 120.7(11) . .
C6B C7B H7B 119.6 . .
C8B C7B H7B 119.6 . .
C7B C8B C9B 120.9(11) . .
C7B C8B H8B 119.5 . .
C9B C8B H8B 119.5 . .
C8B C9B C3B 117.9(10) . .
C8B C9B C10B 124.5(11) . .
C3B C9B C10B 117.6(11) . .
C11B C10B C9B 120.1(12) . .
C11B C10B H10B 120.0 . .
C9B C10B H10B 120.0 . .
C10B C11B C12B 122.5(12) . .
C10B C11B H11B 118.7 . .
C12B C11B H11B 118.7 . .
C4B C12B C11B 121.5(12) . .
C4B C12B H12B 119.3 . .
C11B C12B H12B 119.3 . .
N1B C13B C15B 109.9(8) . .
N1B C13B C14B 112.0(9) . .
C15B C13B C14B 113.3(9) . .
N1B C13B H13B 107.1 . .
C15B C13B H13B 107.1 . .
C14B C13B H13B 107.1 . .
C13B C14B H14D 109.5 . .
C13B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C13B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
O3B C15B O4B 126.9(10) . .
O3B C15B C13B 117.9(10) . .
O4B C15B C13B 114.8(9) . .
C1B N1B C5B 125.5(9) . .
C1B N1B C13B 117.9(8) . .
C5B N1B C13B 116.6(8) . .
C15B O3B Cu1 124.6(7) . .
C15B O4B Cu2 118.5(6) . .
O1C C1C N1C 119.0(11) . .
O1C C1C C2C 122.7(13) . .
N1C C1C C2C 118.1(11) . .
C6C C2C C3C 118.0(11) . .
C6C C2C C1C 122.8(12) . .
C3C C2C C1C 119.0(12) . .
C4C C3C C9C 120.4(12) . .
C4C C3C C2C 120.7(11) . .
C9C C3C C2C 118.8(12) . .
C12C C4C C3C 120.5(12) . .
C12C C4C C5C 118.7(15) . .
C3C C4C C5C 120.7(12) . .
O2C C5C N1C 118.2(12) . .
O2C C5C C4C 124.6(14) . .
N1C C5C C4C 117.2(13) . .
C2C C6C C7C 125.3(13) . .
C2C C6C H6C 117.4 . .
C7C C6C H6C 117.4 . .
C8C C7C C6C 116.7(15) . .
C8C C7C H7C 121.6 . .
C6C C7C H7C 121.6 . .
C7C C8C C9C 120.8(14) . .
C7C C8C H8C 119.6 . .
C9C C8C H8C 119.6 . .
C8C C9C C3C 120.1(12) . .
C8C C9C C10C 123.0(12) . .
C3C C9C C10C 116.9(13) . .
C11C C10C C9C 122.2(13) . .
C11C C10C H10C 118.9 . .
C9C C10C H10C 118.9 . .
C10C C11C C12C 119.9(13) . .
C10C C11C H11C 120.1 . .
C12C C11C H11C 120.1 . .
C4C C12C C11C 120.0(15) . .
C4C C12C H12C 120.0 . .
C11C C12C H12C 120.0 . .
N1C C13C C15C 110.4(10) . .
N1C C13C C14C 111.7(11) . .
C15C C13C C14C 115.5(12) . .
N1C C13C H13C 106.2 . .
C15C C13C H13C 106.2 . .
C14C C13C H13C 106.2 . .
C13C C14C H14G 109.5 . .
C13C C14C H14H 109.5 . .
H14G C14C H14H 109.5 . .
C13C C14C H14I 109.5 . .
H14G C14C H14I 109.5 . .
H14H C14C H14I 109.5 . .
O4C C15C O3C 125.0(11) . .
O4C C15C C13C 117.1(11) . .
O3C C15C C13C 117.6(12) . .
C1C N1C C5C 124.2(10) . .
C1C N1C C13C 117.6(10) . .
C5C N1C C13C 118.2(11) . .
C15C O3C Cu1 122.5(8) . .
C15C O4C Cu2 123.2(7) . .
O1D C1D N1D 118.9(12) . .
O1D C1D C2D 122.0(18) . .
N1D C1D C2D 119.1(15) . .
C3D C2D C6D 118.1(15) . .
C3D C2D C1D 120.4(18) . .
C6D C2D C1D 121.4(17) . .
C2D C3D C4D 122.7(14) . .
C2D C3D C9D 121(2) . .
C4D C3D C9D 116.5(17) . .
C12D C4D C3D 124.5(15) . .
C12D C4D C5D 118.9(18) . .
C3D C4D C5D 116.6(15) . .
O2D C5D N1D 120.9(14) . .
O2D C5D C4D 123.0(18) . .
N1D C5D C4D 116.1(17) . .
C7D C6D C2D 118.4(18) . .
C7D C6D H6D 120.8 . .
C2D C6D H6D 120.8 . .
C8D C7D C6D 125(2) . .
C8D C7D H7D 117.7 . .
C6D C7D H7D 117.7 . .
C7D C8D C9D 121.7(17) . .
C7D C8D H8D 119.1 . .
C9D C8D H8D 119.1 . .
C8D C9D C10D 130.0(16) . .
C8D C9D C3D 116.3(18) . .
C10D C9D C3D 113.7(19) . .
C11D C10D C9D 125.6(15) . .
C11D C10D H10D 117.2 . .
C9D C10D H10D 117.2 . .
C10D C11D C12D 120.4(17) . .
C10D C11D H11D 119.8 . .
C12D C11D H11D 119.8 . .
C4D C12D C11D 119.2(18) . .
C4D C12D H12D 120.4 . .
C11D C12D H12D 120.4 . .
N1D C13D C15D 109.9(9) . .
N1D C13D C14D 112.0(9) . .
C15D C13D C14D 118.4(11) . .
N1D C13D H13D 105.1 . .
C15D C13D H13D 105.1 . .
C14D C13D H13D 105.1 . .
C13D C14D H14J 109.5 . .
C13D C14D H14K 109.5 . .
H14J C14D H14K 109.5 . .
C13D C14D H14L 109.5 . .
H14J C14D H14L 109.5 . .
H14K C14D H14L 109.5 . .
O4D C15D O3D 124.8(10) . .
O4D C15D C13D 118.0(10) . .
O3D C15D C13D 116.9(9) . .
C5D N1D C1D 124.6(12) . .
C5D N1D C13D 117.7(12) . .
C1D N1D C13D 117.3(10) . .
C15D O3D Cu1 121.9(7) . .
C15D O4D Cu2 123.8(7) . .
O1E C1E N1E 120.1(10) . .
O1E C1E C2E 123.2(11) . .
N1E C1E C2E 116.6(10) . .
C6E C2E C3E 120.2(11) . .
C6E C2E C1E 120.3(11) . .
C3E C2E C1E 119.4(10) . .
C4E C3E C9E 121.4(10) . .
C4E C3E C2E 120.6(10) . .
C9E C3E C2E 118.0(11) . .
C12E C4E C3E 118.6(10) . .
C12E C4E C5E 121.8(11) . .
C3E C4E C5E 119.5(9) . .
O2E C5E N1E 120.2(10) . .
O2E C5E C4E 122.1(9) . .
N1E C5E C4E 117.7(9) . .
C2E C6E C7E 119.9(13) . .
C2E C6E H6E 120.0 . .
C7E C6E H6E 120.0 . .
C6E C7E C8E 120.7(12) . .
C6E C7E H7E 119.6 . .
C8E C7E H7E 119.6 . .
C9E C8E C7E 117.6(13) . .
C9E C8E H8E 121.2 . .
C7E C8E H8E 121.2 . .
C8E C9E C10E 117.6(14) . .
C8E C9E C3E 123.5(13) . .
C10E C9E C3E 118.9(12) . .
C9E C10E C11E 118.4(12) . .
C9E C10E H10E 120.8 . .
C11E C10E H10E 120.8 . .
C12E C11E C10E 123.1(13) . .
C12E C11E H11E 118.5 . .
C10E C11E H11E 118.5 . .
C4E C12E C11E 119.4(13) . .
C4E C12E H12E 120.3 . .
C11E C12E H12E 120.3 . .
N1E C13E C14E 112.9(9) . .
N1E C13E C15E 110.2(9) . .
C14E C13E C15E 114.7(9) . .
N1E C13E H13E 106.1 . .
C14E C13E H13E 106.1 . .
C15E C13E H13E 106.1 . .
C13E C14E H14M 109.5 . .
C13E C14E H14N 109.5 . .
H14M C14E H14N 109.5 . .
C13E C14E H14O 109.5 . .
H14M C14E H14O 109.5 . .
H14N C14E H14O 109.5 . .
O4E C15E O3E 124.6(9) . .
O4E C15E C13E 123.5(10) . .
O3E C15E C13E 112.0(10) . .
C1E N1E C5E 125.3(9) . .
C1E N1E C13E 115.8(9) . .
C5E N1E C13E 118.8(9) . .
C15E O3E H3E 101.2 . .
C15E O4E Cu2 124.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3B 1.936(7) .
Cu1 O3D 1.944(7) .
Cu1 O3C 1.956(7) .
Cu1 O3A 1.989(6) .
Cu1 O2A 2.227(6) 4_556
Cu1 Cu2 2.6165(15) .
Cu2 O4B 1.930(6) .
Cu2 O4C 1.932(8) .
Cu2 O4D 1.941(7) .
Cu2 O4A 1.976(6) .
Cu2 O4E 2.278(7) .
C1A O1A 1.199(11) .
C1A N1A 1.424(13) .
C1A C2A 1.514(14) .
C2A C6A 1.372(15) .
C2A C3A 1.386(15) .
C3A C4A 1.403(14) .
C3A C9A 1.440(14) .
C4A C12A 1.386(14) .
C4A C5A 1.428(14) .
C5A O2A 1.202(12) .
C5A N1A 1.421(13) .
C6A C7A 1.360(16) .
C6A H6A 0.9500 .
C7A C8A 1.389(17) .
C7A H7A 0.9500 .
C8A C9A 1.458(16) .
C8A H8A 0.9500 .
C9A C10A 1.399(16) .
C10A C11A 1.352(17) .
C10A H10A 0.9500 .
C11A C12A 1.450(15) .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
C13A N1A 1.475(12) .
C13A C14A 1.542(12) .
C13A C15A 1.555(13) .
C13A H13A 1.0000 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A O3A 1.239(11) .
C15A O4A 1.286(11) .
O2A Cu1 2.227(6) 4_456
C1B O1B 1.234(11) .
C1B N1B 1.357(12) .
C1B C2B 1.495(14) .
C2B C6B 1.369(13) .
C2B C3B 1.383(13) .
C3B C9B 1.419(14) .
C3B C4B 1.436(14) .
C4B C12B 1.365(15) .
C4B C5B 1.421(14) .
C5B O2B 1.223(11) .
C5B N1B 1.415(12) .
C6B C7B 1.357(14) .
C6B H6B 0.9500 .
C7B C8B 1.367(14) .
C7B H7B 0.9500 .
C8B C9B 1.395(15) .
C8B H8B 0.9500 .
C9B C10B 1.455(15) .
C10B C11B 1.302(16) .
C10B H10B 0.9500 .
C11B C12B 1.413(17) .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
C13B N1B 1.489(12) .
C13B C15B 1.523(14) .
C13B C14B 1.541(14) .
C13B H13B 1.0000 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15B O3B 1.250(11) .
C15B O4B 1.288(11) .
C1C O1C 1.250(13) .
C1C N1C 1.355(15) .
C1C C2C 1.446(16) .
C2C C6C 1.339(16) .
C2C C3C 1.427(16) .
C3C C4C 1.371(17) .
C3C C9C 1.416(15) .
C4C C12C 1.367(16) .
C4C C5C 1.433(17) .
C5C O2C 1.206(16) .
C5C N1C 1.410(16) .
C6C C7C 1.413(17) .
C6C H6C 0.9500 .
C7C C8C 1.383(18) .
C7C H7C 0.9500 .
C8C C9C 1.411(18) .
C8C H8C 0.9500 .
C9C C10C 1.430(18) .
C10C C11C 1.313(18) .
C10C H10C 0.9500 .
C11C C12C 1.420(19) .
C11C H11C 0.9500 .
C12C H12C 0.9500 .
C13C N1C 1.488(14) .
C13C C15C 1.491(16) .
C13C C14C 1.514(18) .
C13C H13C 1.0000 .
C14C H14G 0.9800 .
C14C H14H 0.9800 .
C14C H14I 0.9800 .
C15C O4C 1.253(14) .
C15C O3C 1.280(13) .
C1D O1D 1.241(15) .
C1D N1D 1.412(18) .
C1D C2D 1.437(17) .
C2D C3D 1.35(2) .
C2D C6D 1.38(2) .
C3D C4D 1.48(2) .
C3D C9D 1.484(19) .
C4D C12D 1.336(19) .
C4D C5D 1.54(2) .
C5D O2D 1.21(2) .
C5D N1D 1.39(2) .
C6D C7D 1.38(2) .
C6D H6D 0.9500 .
C7D C8D 1.28(2) .
C7D H7D 0.9500 .
C8D C9D 1.34(2) .
C8D H8D 0.9500 .
C9D C10D 1.47(2) .
C10D C11D 1.34(2) .
C10D H10D 0.9500 .
C11D C12D 1.400(19) .
C11D H11D 0.9500 .
C12D H12D 0.9500 .
C13D N1D 1.482(13) .
C13D C15D 1.487(15) .
C13D C14D 1.489(16) .
C13D H13D 1.0000 .
C14D H14J 0.9800 .
C14D H14K 0.9800 .
C14D H14L 0.9800 .
C15D O4D 1.247(11) .
C15D O3D 1.289(12) .
C1E O1E 1.235(11) .
C1E N1E 1.377(13) .
C1E C2E 1.481(15) .
C2E C6E 1.381(15) .
C2E C3E 1.417(14) .
C3E C4E 1.410(14) .
C3E C9E 1.417(15) .
C4E C12E 1.378(15) .
C4E C5E 1.459(14) .
C5E O2E 1.209(11) .
C5E N1E 1.386(12) .
C6E C7E 1.396(17) .
C6E H6E 0.9500 .
C7E C8E 1.445(19) .
C7E H7E 0.9500 .
C8E C9E 1.337(17) .
C8E H8E 0.9500 .
C9E C10E 1.384(18) .
C10E C11E 1.393(19) .
C10E H10E 0.9500 .
C11E C12E 1.385(17) .
C11E H11E 0.9500 .
C12E H12E 0.9500 .
C13E N1E 1.461(12) .
C13E C14E 1.527(15) .
C13E C15E 1.534(14) .
C13E H13E 1.0000 .
C14E H14M 0.9800 .
C14E H14N 0.9800 .
C14E H14O 0.9800 .
C15E O4E 1.198(11) .
C15E O3E 1.320(12) .
O3E H3E 0.8500 .
C1SA Cl1B 1.699(18) .
C1SA Cl1A 1.768(18) .
C1SB Cl1C 1.739(19) .
C1SB Cl1D 1.746(19) .
C2SA Cl2B 1.75(2) .
C2SA Cl2A 1.75(2) .
C2SB Cl2C 1.75(2) .
C2SB Cl2D 1.76(2) .
C2SC Cl2F 1.76(2) .
C2SC Cl2E 1.76(2) .
C2SD Cl2G 1.75(2) .
C2SD Cl2H 1.77(2) .
C3SA Cl3B 1.74(2) .
C3SA Cl3A 1.74(2) .
C3SB Cl3D 1.755(16) .
C3SB Cl3C 1.801(16) .
C4SA Cl4A 1.729(18) .
C4SA Cl4B 1.765(18) .
C4SB Cl4D 1.75(2) .
C4SB Cl4C 1.75(2) .
C4SC Cl4E 1.76(2) .
C4SC Cl4F 1.77(2) .
C5SA Cl5B 1.732(18) .
C5SA Cl5A 1.742(18) .
C5SB Cl5C 1.75(2) .
C5SB Cl5D 1.77(2) .
C5SC Cl5E 1.70(2) .
C5SC Cl5F 1.73(2) .
C5SD Cl5G 1.73(2) .
C5SD Cl5H 1.76(2) .
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
O3E H3E O4A 0.85 1.72 2.569(9) 172
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_4
O3B Cu1 Cu2 O4B -1.0(3) . .
O3D Cu1 Cu2 O4B -179.3(3) . .
O3C Cu1 Cu2 O4B -90.7(3) . .
O3A Cu1 Cu2 O4B 91.1(3) . .
O3B Cu1 Cu2 O4C 87.1(3) . .
O3D Cu1 Cu2 O4C -91.2(3) . .
O3C Cu1 Cu2 O4C -2.6(3) . .
O3A Cu1 Cu2 O4C 179.2(3) . .
O3B Cu1 Cu2 O4D 178.9(3) . .
O3D Cu1 Cu2 O4D 0.6(3) . .
O3C Cu1 Cu2 O4D 89.2(3) . .
O3A Cu1 Cu2 O4D -89.0(3) . .
O3B Cu1 Cu2 O4A -90.3(3) . .
O3D Cu1 Cu2 O4A 91.4(3) . .
O3C Cu1 Cu2 O4A -180.0(3) . .
O3A Cu1 Cu2 O4A 1.8(3) . .
O3B Cu1 Cu2 O4E -71.8(8) . .
O3D Cu1 Cu2 O4E 109.9(8) . .
O3C Cu1 Cu2 O4E -161.5(8) . .
O3A Cu1 Cu2 O4E 20.3(8) . .
O1A C1A C2A C6A 4.1(15) . .
N1A C1A C2A C6A -177.4(9) . .
O1A C1A C2A C3A -174.2(10) . .
N1A C1A C2A C3A 4.4(13) . .
C6A C2A C3A C4A 179.3(10) . .
C1A C2A C3A C4A -2.5(15) . .
C6A C2A C3A C9A -2.4(16) . .
C1A C2A C3A C9A 175.8(8) . .
C2A C3A C4A C12A 175.6(10) . .
C9A C3A C4A C12A -2.7(14) . .
C2A C3A C4A C5A -3.4(15) . .
C9A C3A C4A C5A 178.2(9) . .
C12A C4A C5A O2A 7.6(15) . .
C3A C4A C5A O2A -173.3(9) . .
C12A C4A C5A N1A -172.0(9) . .
C3A C4A C5A N1A 7.1(13) . .
C3A C2A C6A C7A -3.0(16) . .
C1A C2A C6A C7A 178.9(9) . .
C2A C6A C7A C8A 5.5(17) . .
C6A C7A C8A C9A -2.7(18) . .
C2A C3A C9A C10A -176.4(10) . .
C4A C3A C9A C10A 2.0(15) . .
C2A C3A C9A C8A 5.0(14) . .
C4A C3A C9A C8A -176.6(9) . .
C7A C8A C9A C10A 178.8(11) . .
C7A C8A C9A C3A -2.7(15) . .
C3A C9A C10A C11A 0.5(17) . .
C8A C9A C10A C11A 179.0(11) . .
C9A C10A C11A C12A -2.2(18) . .
C3A C4A C12A C11A 1.1(15) . .
C5A C4A C12A C11A -179.8(10) . .
C10A C11A C12A C4A 1.4(17) . .
N1A C13A C15A O3A -142.3(9) . .
C14A C13A C15A O3A -13.6(13) . .
N1A C13A C15A O4A 41.4(10) . .
C14A C13A C15A O4A 170.1(8) . .
O2A C5A N1A C1A 175.3(8) . .
C4A C5A N1A C1A -5.1(13) . .
O2A C5A N1A C13A -10.4(13) . .
C4A C5A N1A C13A 169.2(8) . .
O1A C1A N1A C5A 178.1(9) . .
C2A C1A N1A C5A -0.5(13) . .
O1A C1A N1A C13A 3.7(12) . .
C2A C1A N1A C13A -174.9(8) . .
C14A C13A N1A C5A 108.3(9) . .
C15A C13A N1A C5A -121.3(9) . .
C14A C13A N1A C1A -76.8(10) . .
C15A C13A N1A C1A 53.5(10) . .
N1A C5A O2A Cu1 -120.7(8) . 4_456
C4A C5A O2A Cu1 59.8(13) . 4_456
O4A C15A O3A Cu1 -1.6(13) . .
C13A C15A O3A Cu1 -177.3(6) . .
O3B Cu1 O3A C15A 81.5(7) . .
O3D Cu1 O3A C15A -85.8(7) . .
O2A Cu1 O3A C15A 173.1(7) 4_556 .
Cu2 Cu1 O3A C15A -0.8(7) . .
O3A C15A O4A Cu2 4.1(13) . .
C13A C15A O4A Cu2 -179.9(6) . .
O4B Cu2 O4A C15A -90.9(7) . .
O4C Cu2 O4A C15A -14.6(17) . .
O4D Cu2 O4A C15A 80.7(7) . .
O4E Cu2 O4A C15A -178.9(7) . .
Cu1 Cu2 O4A C15A -3.4(6) . .
O1B C1B C2B C6B -5.0(14) . .
N1B C1B C2B C6B 174.4(8) . .
O1B C1B C2B C3B 175.1(9) . .
N1B C1B C2B C3B -5.5(13) . .
C6B C2B C3B C9B 2.9(14) . .
C1B C2B C3B C9B -177.3(9) . .
C6B C2B C3B C4B -176.8(9) . .
C1B C2B C3B C4B 3.1(13) . .
C2B C3B C4B C12B -176.1(10) . .
C9B C3B C4B C12B 4.3(15) . .
C2B C3B C4B C5B 2.0(15) . .
C9B C3B C4B C5B -177.6(9) . .
C12B C4B C5B O2B -7.2(16) . .
C3B C4B C5B O2B 174.8(9) . .
C12B C4B C5B N1B 173.5(10) . .
C3B C4B C5B N1B -4.5(14) . .
C3B C2B C6B C7B -3.3(14) . .
C1B C2B C6B C7B 176.9(9) . .
C2B C6B C7B C8B 0.9(15) . .
C6B C7B C8B C9B 1.9(15) . .
C7B C8B C9B C3B -2.2(15) . .
C7B C8B C9B C10B -179.7(11) . .
C2B C3B C9B C8B -0.1(14) . .
C4B C3B C9B C8B 179.5(10) . .
C2B C3B C9B C10B 177.5(10) . .
C4B C3B C9B C10B -2.9(15) . .
C8B C9B C10B C11B 179.1(13) . .
C3B C9B C10B C11B 1.6(19) . .
C9B C10B C11B C12B -2(2) . .
C5B C4B C12B C11B 177.5(12) . .
C3B C4B C12B C11B -4.4(18) . .
C10B C11B C12B C4B 3(2) . .
N1B C13B C15B O3B -144.8(8) . .
C14B C13B C15B O3B -18.7(13) . .
N1B C13B C15B O4B 41.6(11) . .
C14B C13B C15B O4B 167.7(9) . .
O1B C1B N1B C5B -177.7(8) . .
C2B C1B N1B C5B 2.9(13) . .
O1B C1B N1B C13B 1.7(13) . .
C2B C1B N1B C13B -177.7(8) . .
O2B C5B N1B C1B -177.4(9) . .
C4B C5B N1B C1B 1.9(13) . .
O2B C5B N1B C13B 3.2(13) . .
C4B C5B N1B C13B -177.4(8) . .
C15B C13B N1B C1B 49.1(11) . .
C14B C13B N1B C1B -77.8(11) . .
C15B C13B N1B C5B -131.4(8) . .
C14B C13B N1B C5B 101.7(10) . .
O4B C15B O3B Cu1 -5.8(13) . .
C13B C15B O3B Cu1 -178.5(6) . .
O3D Cu1 O3B C15B 11.3(16) . .
O3C Cu1 O3B C15B 87.6(7) . .
O3A Cu1 O3B C15B -84.1(7) . .
O2A Cu1 O3B C15B -173.6(7) 4_556 .
Cu2 Cu1 O3B C15B 3.5(7) . .
O3B C15B O4B Cu2 4.1(12) . .
C13B C15B O4B Cu2 177.0(6) . .
O4C Cu2 O4B C15B -86.1(7) . .
O4A Cu2 O4B C15B 80.9(6) . .
O4E Cu2 O4B C15B 165.5(6) . .
Cu1 Cu2 O4B C15B -0.9(6) . .
O1C C1C C2C C6C 6.1(19) . .
N1C C1C C2C C6C -177.8(12) . .
O1C C1C C2C C3C -179.2(11) . .
N1C C1C C2C C3C -3.1(16) . .
C6C C2C C3C C4C 179.2(12) . .
C1C C2C C3C C4C 4.3(17) . .
C6C C2C C3C C9C -4.4(17) . .
C1C C2C C3C C9C -179.3(10) . .
C9C C3C C4C C12C 1.9(19) . .
C2C C3C C4C C12C 178.3(12) . .
C9C C3C C4C C5C -179.5(12) . .
C2C C3C C4C C5C -3.1(19) . .
C12C C4C C5C O2C 0(2) . .
C3C C4C C5C O2C -178.4(16) . .
C12C C4C C5C N1C 179.5(13) . .
C3C C4C C5C N1C 1(2) . .
C3C C2C C6C C7C 1(2) . .
C1C C2C C6C C7C 176.2(12) . .
C2C C6C C7C C8C 3(2) . .
C6C C7C C8C C9C -4(2) . .
C7C C8C C9C C3C 1(2) . .
C7C C8C C9C C10C -177.1(13) . .
C4C C3C C9C C8C 179.7(12) . .
C2C C3C C9C C8C 3.3(18) . .
C4C C3C C9C C10C -2.1(17) . .
C2C C3C C9C C10C -178.5(11) . .
C8C C9C C10C C11C -178.5(14) . .
C3C C9C C10C C11C 3(2) . .
C9C C10C C11C C12C -4(2) . .
C3C C4C C12C C11C -3(2) . .
C5C C4C C12C C11C 178.6(14) . .
C10C C11C C12C C4C 4(2) . .
N1C C13C C15C O4C 44.7(17) . .
C14C C13C C15C O4C 172.6(12) . .
N1C C13C C15C O3C -140.9(12) . .
C14C C13C C15C O3C -13.0(18) . .
O1C C1C N1C C5C 177.1(12) . .
C2C C1C N1C C5C 0.9(18) . .
O1C C1C N1C C13C -2.5(16) . .
C2C C1C N1C C13C -178.7(10) . .
O2C C5C N1C C1C 179.5(14) . .
C4C C5C N1C C1C 0(2) . .
O2C C5C N1C C13C -1(2) . .
C4C C5C N1C C13C 179.9(12) . .
C15C C13C N1C C1C 54.4(16) . .
C14C C13C N1C C1C -75.5(13) . .
C15C C13C N1C C5C -125.2(13) . .
C14C C13C N1C C5C 104.9(15) . .
O4C C15C O3C Cu1 -5.7(18) . .
C13C C15C O3C Cu1 -179.6(8) . .
O3B Cu1 O3C C15C -77.7(9) . .
O3D Cu1 O3C C15C 89.9(9) . .
O2A Cu1 O3C C15C -169.1(9) 4_556 .
Cu2 Cu1 O3C C15C 4.8(9) . .
O3C C15C O4C Cu2 2.1(18) . .
C13C C15C O4C Cu2 176.1(8) . .
O4B Cu2 O4C C15C 88.7(10) . .
O4D Cu2 O4C C15C -82.8(10) . .
O4A Cu2 O4C C15C 12.3(19) . .
O4E Cu2 O4C C15C 175.8(9) . .
Cu1 Cu2 O4C C15C 1.2(9) . .
O1D C1D C2D C3D 176.2(12) . .
N1D C1D C2D C3D -3.7(19) . .
O1D C1D C2D C6D -6(2) . .
N1D C1D C2D C6D 173.8(14) . .
C6D C2D C3D C4D 179.8(14) . .
C1D C2D C3D C4D -3(2) . .
C6D C2D C3D C9D 3(2) . .
C1D C2D C3D C9D -179.1(11) . .
C2D C3D C4D C12D -177.4(13) . .
C9D C3D C4D C12D -1(2) . .
C2D C3D C4D C5D 3.9(19) . .
C9D C3D C4D C5D -179.5(10) . .
C12D C4D C5D O2D -1(2) . .
C3D C4D C5D O2D 177.4(14) . .
C12D C4D C5D N1D -177.7(12) . .
C3D C4D C5D N1D 1.1(17) . .
C3D C2D C6D C7D -2(2) . .
C1D C2D C6D C7D -179.1(15) . .
C2D C6D C7D C8D -1(3) . .
C6D C7D C8D C9D 1(3) . .
C7D C8D C9D C10D -178.4(16) . .
C7D C8D C9D C3D 1(3) . .
C2D C3D C9D C8D -3(2) . .
C4D C3D C9D C8D -179.5(14) . .
C2D C3D C9D C10D 176.3(12) . .
C4D C3D C9D C10D -0.4(16) . .
C8D C9D C10D C11D 177.2(18) . .
C3D C9D C10D C11D -2(2) . .
C9D C10D C11D C12D 5(3) . .
C3D C4D C12D C11D 4(2) . .
C5D C4D C12D C11D -177.4(13) . .
C10D C11D C12D C4D -6(2) . .
N1D C13D C15D O4D 41.9(14) . .
C14D C13D C15D O4D 172.2(11) . .
N1D C13D C15D O3D -143.2(10) . .
C14D C13D C15D O3D -12.8(16) . .
O2D C5D N1D C1D 176.0(13) . .
C4D C5D N1D C1D -7.7(17) . .
O2D C5D N1D C13D 3.2(19) . .
C4D C5D N1D C13D 179.6(10) . .
O1D C1D N1D C5D -170.6(11) . .
C2D C1D N1D C5D 9.3(17) . .
O1D C1D N1D C13D 2.1(15) . .
C2D C1D N1D C13D -178.0(10) . .
C15D C13D N1D C5D -136.9(11) . .
C14D C13D N1D C5D 89.5(15) . .
C15D C13D N1D C1D 49.9(13) . .
C14D C13D N1D C1D -83.8(14) . .
O4D C15D O3D Cu1 -6.7(14) . .
C13D C15D O3D Cu1 178.8(7) . .
O3B Cu1 O3D C15D -5.2(17) . .
O3C Cu1 O3D C15D -81.6(7) . .
O3A Cu1 O3D C15D 90.5(7) . .
O2A Cu1 O3D C15D 179.8(7) 4_556 .
Cu2 Cu1 O3D C15D 2.5(7) . .
O3D C15D O4D Cu2 7.6(14) . .
C13D C15D O4D Cu2 -177.9(7) . .
O4C Cu2 O4D C15D 80.8(8) . .
O4A Cu2 O4D C15D -85.8(8) . .
O4E Cu2 O4D C15D -170.3(7) . .
Cu1 Cu2 O4D C15D -4.1(7) . .
O1E C1E C2E C6E 2.7(17) . .
N1E C1E C2E C6E -173.2(11) . .
O1E C1E C2E C3E -173.7(10) . .
N1E C1E C2E C3E 10.4(15) . .
C6E C2E C3E C4E 178.3(11) . .
C1E C2E C3E C4E -5.3(16) . .
C6E C2E C3E C9E 0.1(16) . .
C1E C2E C3E C9E 176.5(10) . .
C9E C3E C4E C12E -2.0(16) . .
C2E C3E C4E C12E 180.0(10) . .
C9E C3E C4E C5E 173.8(10) . .
C2E C3E C4E C5E -4.3(15) . .
C12E C4E C5E O2E 4.1(17) . .
C3E C4E C5E O2E -171.4(10) . .
C12E C4E C5E N1E -175.7(10) . .
C3E C4E C5E N1E 8.8(15) . .
C3E C2E C6E C7E -1.6(19) . .
C1E C2E C6E C7E -177.9(12) . .
C2E C6E C7E C8E 2(2) . .
C6E C7E C8E C9E 0(2) . .
C7E C8E C9E C10E 177.5(13) . .
C7E C8E C9E C3E -1(2) . .
C4E C3E C9E C8E -176.7(12) . .
C2E C3E C9E C8E 1.4(18) . .
C4E C3E C9E C10E 4.5(17) . .
C2E C3E C9E C10E -177.4(11) . .
C8E C9E C10E C11E 178.2(13) . .
C3E C9E C10E C11E -2.9(19) . .
C9E C10E C11E C12E -1(2) . .
C3E C4E C12E C11E -2.0(18) . .
C5E C4E C12E C11E -177.6(11) . .
C10E C11E C12E C4E 4(2) . .
N1E C13E C15E O4E 38.6(15) . .
C14E C13E C15E O4E 167.4(10) . .
N1E C13E C15E O3E -141.8(10) . .
C14E C13E C15E O3E -13.0(13) . .
O1E C1E N1E C5E 177.9(10) . .
C2E C1E N1E C5E -6.0(16) . .
O1E C1E N1E C13E -6.6(16) . .
C2E C1E N1E C13E 169.5(9) . .
O2E C5E N1E C1E 176.8(10) . .
C4E C5E N1E C1E -3.4(16) . .
O2E C5E N1E C13E 1.4(15) . .
C4E C5E N1E C13E -178.8(9) . .
C14E C13E N1E C1E -69.2(12) . .
C15E C13E N1E C1E 60.5(13) . .
C14E C13E N1E C5E 106.6(12) . .
C15E C13E N1E C5E -123.7(10) . .
O3E C15E O4E Cu2 -23.4(15) . .
C13E C15E O4E Cu2 156.1(8) . .
O4B Cu2 O4E C15E -50.1(8) . .
O4C Cu2 O4E C15E -137.2(8) . .
O4D Cu2 O4E C15E 128.0(8) . .
O4A Cu2 O4E C15E 39.0(8) . .
Cu1 Cu2 O4E C15E 20.6(14) . .
