#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012782.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_7012782
loop_
_publ_author_name
'Hagadorn, John R.'
'Zahn, Theresa I.'
'Que, Jr., Lawrence'
'Tolman, William B.'
_publ_section_title
;
 Dicopper(i,i) and delocalized mixed-valent dicopper(i,ii) complexes of
 a sterically hindered carboxylate ligand
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1790
_journal_paper_doi               10.1039/b301154b
_journal_year                    2003
_chemical_compound_source        'John R. Hagadorn'
_chemical_formula_moiety         'C62 H74 Cu2 O7, Cl O4'
_chemical_formula_sum            'C62 H74 Cl Cu2 O11'
_chemical_formula_weight         1157.74
_chemical_name_common            ((Mes2ArCO2)2Cu2(THF)3)ClO4
_chemical_name_systematic
;
[(Mes2ArCO2)2Cu2(THF)3]ClO4
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0070(11)
_cell_length_b                   24.1849(14)
_cell_length_c                   25.3555(15)
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.028
_cell_measurement_theta_min      2.439
_cell_volume                     11655.5(12)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, 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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67759
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4872
_exptl_crystal_preparation       THF/pentane
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         13335
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0110P)²+55.2519P] where
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                9504
_reflns_number_total             13335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301154b.txt
_cod_data_source_block           I_b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7012782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23537(3) 0.38320(2) 0.63267(2) 0.02786(13) Uani 1 1 d . . .
Cu2 Cu 0.33454(3) 0.44415(3) 0.63639(2) 0.03572(16) Uani 1 1 d . A .
O1 O 0.26873(18) 0.35887(13) 0.56589(12) 0.0328(8) Uani 1 1 d . A .
O2 O 0.35847(18) 0.41780(14) 0.56888(13) 0.0358(8) Uani 1 1 d . . .
O3 O 0.19557(19) 0.42511(14) 0.68826(13) 0.0357(8) Uani 1 1 d . A .
O4 O 0.29270(19) 0.47642(14) 0.69613(13) 0.0355(8) Uani 1 1 d . . .
O5 O 0.14297(18) 0.34117(15) 0.61986(15) 0.0417(10) Uani 0.527(6) 1 d P A 1
O5B O 0.14297(18) 0.34117(15) 0.61986(15) 0.0417(10) Uani 0.47 1 d P A 2
O6 O 0.2799(2) 0.31570(17) 0.67631(15) 0.0537(11) Uani 1 1 d . A .
O7 O 0.4153(2) 0.49850(18) 0.63871(16) 0.0549(11) Uani 1 1 d . . .
C1 C 0.3220(2) 0.38174(19) 0.54612(18) 0.0269(9) Uani 1 1 d . A .
C2 C 0.3419(2) 0.36559(18) 0.49063(18) 0.0279(10) Uani 1 1 d . . .
C3 C 0.3951(2) 0.32728(19) 0.4805(2) 0.0319(11) Uani 1 1 d . A .
C4 C 0.4099(3) 0.3139(2) 0.4281(2) 0.0408(13) Uani 1 1 d . . .
H4 H 0.4459 0.2879 0.4206 0.049 Uiso 1 1 calc R A .
C5 C 0.3734(3) 0.3377(2) 0.3873(2) 0.0422(13) Uani 1 1 d . A .
H5 H 0.3846 0.3280 0.3520 0.051 Uiso 1 1 calc R . .
C6 C 0.3207(3) 0.3753(2) 0.39713(19) 0.0389(12) Uani 1 1 d . . .
H6 H 0.2957 0.3917 0.3687 0.047 Uiso 1 1 calc R A .
C7 C 0.3042(3) 0.38944(19) 0.44923(18) 0.0302(10) Uani 1 1 d . A .
C8 C 0.4336(3) 0.2977(2) 0.5248(2) 0.0356(11) Uani 1 1 d . . .
C9 C 0.4136(3) 0.2433(2) 0.5368(2) 0.0460(14) Uani 1 1 d . A .
C10 C 0.4488(3) 0.2154(3) 0.5773(3) 0.0553(17) Uani 1 1 d . . .
H10 H 0.4362 0.1782 0.5848 0.066 Uiso 1 1 calc R A .
C11 C 0.5011(3) 0.2400(3) 0.6066(3) 0.0518(15) Uani 1 1 d . A .
C12 C 0.5202(3) 0.2936(3) 0.5932(3) 0.0552(17) Uani 1 1 d . . .
H12 H 0.5565 0.3111 0.6128 0.066 Uiso 1 1 calc R A .
C13 C 0.4886(3) 0.3228(2) 0.5524(3) 0.0461(14) Uani 1 1 d . A .
C14 C 0.3538(3) 0.2150(2) 0.5081(3) 0.0609(18) Uani 1 1 d . . .
H14A H 0.3117 0.2383 0.5098 0.091 Uiso 1 1 calc R A .
H14B H 0.3441 0.1793 0.5249 0.091 Uiso 1 1 calc R . .
H14C H 0.3670 0.2091 0.4712 0.091 Uiso 1 1 calc R . .
C15 C 0.5357(4) 0.2104(3) 0.6530(3) 0.076(2) Uani 1 1 d . . .
H15A H 0.5820 0.1965 0.6423 0.114 Uiso 1 1 calc R A .
H15B H 0.5061 0.1794 0.6641 0.114 Uiso 1 1 calc R . .
H15C H 0.5413 0.2363 0.6824 0.114 Uiso 1 1 calc R . .
C16 C 0.5146(3) 0.3799(3) 0.5390(3) 0.0606(18) Uani 1 1 d . . .
H16A H 0.5248 0.4002 0.5716 0.091 Uiso 1 1 calc R A .
H16B H 0.4784 0.3997 0.5189 0.091 Uiso 1 1 calc R . .
H16C H 0.5575 0.3771 0.5178 0.091 Uiso 1 1 calc R . .
C17 C 0.2451(3) 0.4308(2) 0.45837(18) 0.0335(11) Uani 1 1 d . . .
C18 C 0.2609(3) 0.4877(2) 0.46208(19) 0.0419(13) Uani 1 1 d . A .
C19 C 0.2059(4) 0.5251(2) 0.4646(2) 0.0492(15) Uani 1 1 d . . .
H19 H 0.2163 0.5635 0.4657 0.059 Uiso 1 1 calc R A .
C20 C 0.1365(4) 0.5083(2) 0.4657(2) 0.0523(16) Uani 1 1 d . A .
C21 C 0.1216(3) 0.4520(2) 0.4635(2) 0.0450(14) Uani 1 1 d . . .
H21 H 0.0741 0.4401 0.4646 0.054 Uiso 1 1 calc R A .
C22 C 0.1757(3) 0.4126(2) 0.4598(2) 0.0369(12) Uani 1 1 d . A .
C23 C 0.3365(4) 0.5073(3) 0.4630(2) 0.0579(17) Uani 1 1 d . . .
H23A H 0.3385 0.5463 0.4527 0.087 Uiso 1 1 calc R A .
H23B H 0.3644 0.4852 0.4382 0.087 Uiso 1 1 calc R . .
H23C H 0.3557 0.5030 0.4987 0.087 Uiso 1 1 calc R . .
C24 C 0.0761(4) 0.5506(3) 0.4668(3) 0.077(2) Uani 1 1 d . . .
H24A H 0.0716 0.5660 0.5024 0.115 Uiso 1 1 calc R A .
H24B H 0.0320 0.5324 0.4568 0.115 Uiso 1 1 calc R . .
H24C H 0.0861 0.5805 0.4418 0.115 Uiso 1 1 calc R . .
C25 C 0.1572(3) 0.3523(2) 0.4560(3) 0.0484(14) Uani 1 1 d . . .
H25A H 0.1728 0.3378 0.4219 0.073 Uiso 1 1 calc R A .
H25B H 0.1061 0.3479 0.4592 0.073 Uiso 1 1 calc R . .
H25C H 0.1806 0.3320 0.4845 0.073 Uiso 1 1 calc R . .
C26 C 0.2301(3) 0.46445(19) 0.70808(18) 0.0349(12) Uani 1 1 d . A .
C27 C 0.1922(3) 0.5004(2) 0.7473(2) 0.0370(12) Uani 1 1 d . . .
C28 C 0.1783(3) 0.5554(2) 0.7336(2) 0.0456(14) Uani 1 1 d . A .
C29 C 0.1358(4) 0.5869(2) 0.7666(2) 0.068(2) Uani 1 1 d . . .
H29 H 0.1243 0.6239 0.7574 0.082 Uiso 1 1 calc R A .
C30 C 0.1102(5) 0.5642(3) 0.8131(3) 0.077(3) Uani 1 1 d . A .
H30 H 0.0802 0.5855 0.8350 0.093 Uiso 1 1 calc R . .
C31 C 0.1277(4) 0.5111(2) 0.8278(2) 0.0549(17) Uani 1 1 d . . .
H31 H 0.1109 0.4966 0.8602 0.066 Uiso 1 1 calc R A .
C32 C 0.1697(3) 0.4785(2) 0.79540(19) 0.0396(13) Uani 1 1 d . A .
C33 C 0.2112(3) 0.5812(2) 0.6861(2) 0.0435(14) Uani 1 1 d . . .
C34 C 0.2728(4) 0.6126(2) 0.6928(2) 0.0479(15) Uani 1 1 d . A .
C35 C 0.3046(4) 0.6360(2) 0.6492(2) 0.0502(15) Uani 1 1 d . . .
H35 H 0.3452 0.6584 0.6537 0.060 Uiso 1 1 calc R A .
C36 C 0.2782(3) 0.6273(2) 0.5988(2) 0.0467(14) Uani 1 1 d . A .
C37 C 0.2168(4) 0.5962(2) 0.5922(2) 0.0516(16) Uani 1 1 d . . .
H37 H 0.1983 0.5907 0.5578 0.062 Uiso 1 1 calc R A .
C38 C 0.1824(3) 0.5734(2) 0.6352(2) 0.0450(14) Uani 1 1 d . A .
C39 C 0.3045(4) 0.6203(3) 0.7466(2) 0.0650(19) Uani 1 1 d . . .
H39A H 0.3494 0.6399 0.7435 0.097 Uiso 1 1 calc R A .
H39B H 0.3124 0.5840 0.7629 0.097 Uiso 1 1 calc R . .
H39C H 0.2723 0.6419 0.7687 0.097 Uiso 1 1 calc R . .
C40 C 0.3152(4) 0.6525(3) 0.5510(3) 0.075(2) Uani 1 1 d . . .
H40A H 0.3063 0.6924 0.5500 0.112 Uiso 1 1 calc R A .
H40B H 0.2971 0.6354 0.5187 0.112 Uiso 1 1 calc R . .
H40C H 0.3659 0.6458 0.5536 0.112 Uiso 1 1 calc R . .
C41 C 0.1157(4) 0.5406(3) 0.6268(3) 0.0637(18) Uani 1 1 d . . .
H41A H 0.0750 0.5653 0.6294 0.096 Uiso 1 1 calc R A .
H41B H 0.1121 0.5117 0.6538 0.096 Uiso 1 1 calc R . .
H41C H 0.1167 0.5235 0.5918 0.096 Uiso 1 1 calc R . .
C42 C 0.1932(3) 0.4234(2) 0.81574(19) 0.0342(11) Uani 1 1 d . . .
C43 C 0.1461(3) 0.3789(2) 0.8198(2) 0.0360(11) Uani 1 1 d . A .
C44 C 0.1691(3) 0.3301(2) 0.8432(2) 0.0388(12) Uani 1 1 d . . .
H44 H 0.1376 0.2997 0.8455 0.047 Uiso 1 1 calc R A .
C45 C 0.2368(3) 0.3246(2) 0.8636(2) 0.0411(12) Uani 1 1 d . A .
C46 C 0.2822(3) 0.3691(2) 0.8583(2) 0.0409(13) Uani 1 1 d . . .
H46 H 0.3287 0.3658 0.8716 0.049 Uiso 1 1 calc R A .
C47 C 0.2624(3) 0.4181(2) 0.83441(19) 0.0368(12) Uani 1 1 d . A .
C48 C 0.0738(3) 0.3832(3) 0.7965(3) 0.0541(16) Uani 1 1 d . . .
H48A H 0.0517 0.3466 0.7961 0.081 Uiso 1 1 calc R A .
H48B H 0.0771 0.3974 0.7603 0.081 Uiso 1 1 calc R . .
H48C H 0.0452 0.4085 0.8178 0.081 Uiso 1 1 calc R . .
C49 C 0.2617(3) 0.2714(2) 0.8892(2) 0.0533(16) Uani 1 1 d . . .
H49A H 0.2961 0.2532 0.8662 0.080 Uiso 1 1 calc R A .
H49B H 0.2214 0.2468 0.8948 0.080 Uiso 1 1 calc R . .
H49C H 0.2837 0.2799 0.9232 0.080 Uiso 1 1 calc R . .
C50 C 0.3157(3) 0.4649(2) 0.8297(2) 0.0537(16) Uani 1 1 d . . .
H50A H 0.3580 0.4556 0.8499 0.081 Uiso 1 1 calc R A .
H50B H 0.2951 0.4991 0.8436 0.081 Uiso 1 1 calc R . .
H50C H 0.3282 0.4702 0.7925 0.081 Uiso 1 1 calc R . .
C51 C 0.0812(4) 0.3647(3) 0.6014(5) 0.115(4) Uani 0.527(6) 1 d P A 1
H51A H 0.0908 0.3864 0.5691 0.138 Uiso 0.527(6) 1 calc PR A 1
H51B H 0.0612 0.3897 0.6283 0.138 Uiso 0.527(6) 1 calc PR A 1
C52 C 0.0309(4) 0.3195(3) 0.5896(3) 0.073(2) Uani 0.527(6) 1 d P A 1
H52A H -0.0184 0.3318 0.5943 0.088 Uiso 0.527(6) 1 calc PR A 1
H52B H 0.0371 0.3054 0.5532 0.088 Uiso 0.527(6) 1 calc PR A 1
C53 C 0.0500(6) 0.2791(5) 0.6278(5) 0.055(3) Uani 0.527(6) 1 d P A 1
H53A H 0.0645 0.2442 0.6105 0.066 Uiso 0.527(6) 1 calc PR A 1
H53B H 0.0101 0.2712 0.6518 0.066 Uiso 0.527(6) 1 calc PR A 1
C54 C 0.1106(6) 0.3040(5) 0.6578(5) 0.054(3) Uani 0.527(6) 1 d P A 1
H54A H 0.0938 0.3245 0.6891 0.065 Uiso 0.527(6) 1 calc PR A 1
H54B H 0.1442 0.2751 0.6693 0.065 Uiso 0.527(6) 1 calc PR A 1
C51B C 0.0812(4) 0.3647(3) 0.6014(5) 0.115(4) Uani 0.47 1 d P A 2
H51C H 0.0908 0.3864 0.5691 0.138 Uiso 0.473(6) 1 calc PR A 2
H51D H 0.0612 0.3897 0.6283 0.138 Uiso 0.473(6) 1 calc PR A 2
C52B C 0.0309(4) 0.3195(3) 0.5896(3) 0.073(2) Uani 0.47 1 d P A 2
H52C H 0.0017 0.3286 0.5584 0.088 Uiso 0.473(6) 1 calc PR A 2
H52D H -0.0004 0.3124 0.6200 0.088 Uiso 0.473(6) 1 calc PR A 2
C53B C 0.0782(7) 0.2698(6) 0.5786(6) 0.057(4) Uani 0.473(6) 1 d P A 2
H53C H 0.0569 0.2354 0.5924 0.069 Uiso 0.473(6) 1 calc PR A 2
H53D H 0.0867 0.2655 0.5403 0.069 Uiso 0.473(6) 1 calc PR A 2
C54B C 0.1427(7) 0.2825(5) 0.6060(7) 0.062(4) Uani 0.473(6) 1 d P A 2
H54C H 0.1835 0.2740 0.5832 0.075 Uiso 0.473(6) 1 calc PR A 2
H54D H 0.1463 0.2597 0.6383 0.075 Uiso 0.473(6) 1 calc PR A 2
C55 C 0.2770(6) 0.3093(4) 0.7320(3) 0.113(4) Uani 1 1 d . . .
H55A H 0.3022 0.3401 0.7494 0.136 Uiso 1 1 calc R A .
H55B H 0.2274 0.3098 0.7440 0.136 Uiso 1 1 calc R . .
C56 C 0.3086(5) 0.2582(4) 0.7458(4) 0.118(4) Uani 1 1 d . A .
H56A H 0.2720 0.2303 0.7538 0.141 Uiso 1 1 calc R . .
H56B H 0.3387 0.2628 0.7774 0.141 Uiso 1 1 calc R . .
C57 C 0.3522(5) 0.2396(3) 0.6998(3) 0.086(3) Uani 1 1 d . . .
H57A H 0.4030 0.2445 0.7071 0.103 Uiso 1 1 calc R A .
H57B H 0.3432 0.2002 0.6916 0.103 Uiso 1 1 calc R . .
C58 C 0.3293(5) 0.2760(4) 0.6551(3) 0.092(3) Uani 1 1 d . A .
H58A H 0.3703 0.2952 0.6396 0.110 Uiso 1 1 calc R . .
H58B H 0.3065 0.2536 0.6272 0.110 Uiso 1 1 calc R . .
C59 C 0.4429(3) 0.5227(3) 0.6866(2) 0.0556(16) Uani 1 1 d . A .
H59A H 0.4505 0.4941 0.7139 0.067 Uiso 1 1 calc R . .
H59B H 0.4104 0.5511 0.7007 0.067 Uiso 1 1 calc R . .
C60 C 0.5112(3) 0.5480(3) 0.6699(3) 0.068(2) Uani 1 1 d . . .
H60A H 0.5495 0.5203 0.6696 0.081 Uiso 1 1 calc R A .
H60B H 0.5246 0.5790 0.6933 0.081 Uiso 1 1 calc R . .
C61 C 0.4945(4) 0.5683(3) 0.6143(3) 0.068(2) Uani 1 1 d . A .
H61A H 0.4718 0.6051 0.6151 0.082 Uiso 1 1 calc R . .
H61B H 0.5376 0.5704 0.5924 0.082 Uiso 1 1 calc R . .
C62 C 0.4451(4) 0.5254(3) 0.5936(3) 0.075(2) Uani 1 1 d . A .
H62A H 0.4077 0.5428 0.5721 0.090 Uiso 1 1 calc R . .
H62B H 0.4707 0.4984 0.5714 0.090 Uiso 1 1 calc R . .
Cl1 Cl 0.47821(16) 0.37515(12) 0.71910(14) 0.0584(8) Uani 0.50 1 d PDU B -1
O8 O 0.4205(4) 0.3824(3) 0.6823(3) 0.063(2) Uani 0.50 1 d PDU B -1
O9 O 0.4625(7) 0.4043(5) 0.7663(4) 0.118(6) Uani 0.50 1 d PDU B -1
O10 O 0.5407(5) 0.3969(5) 0.6959(5) 0.142(7) Uani 0.50 1 d PDU B -1
O11 O 0.4873(6) 0.3178(3) 0.7296(4) 0.089(4) Uani 0.50 1 d PDU B -1
Cl2 Cl 0.01224(19) 0.21152(12) 0.73620(13) 0.0511(8) Uani 0.50 1 d PDU C -1
O12 O -0.0017(10) 0.1686(5) 0.7727(4) 0.132(6) Uani 0.50 1 d PDU C -1
O13 O 0.0662(10) 0.2435(9) 0.7559(7) 0.132(7) Uani 0.50 1 d PDU C -1
O14 O -0.0489(10) 0.2421(9) 0.7290(7) 0.142(9) Uani 0.50 1 d PDU C -1
O15 O 0.0313(6) 0.1872(5) 0.6881(4) 0.110(5) Uani 0.50 1 d PDU C -1
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'
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
_geom_angle_publ_flag
O3 Cu1 O1 164.09(15) . . ?
O3 Cu1 O5 92.35(15) . . ?
O1 Cu1 O5 89.49(14) . . ?
O3 Cu1 O6 100.42(15) . . ?
O1 Cu1 O6 95.28(15) . . ?
O5 Cu1 O6 92.42(16) . . ?
O3 Cu1 Cu2 87.46(11) . . ?
O1 Cu1 Cu2 87.88(10) . . ?
O5 Cu1 Cu2 169.54(11) . . ?
O6 Cu1 Cu2 97.90(13) . . ?
O4 Cu2 O2 167.23(16) . . ?
O4 Cu2 O7 91.60(16) . . ?
O2 Cu2 O7 93.61(15) . . ?
O4 Cu2 Cu1 87.38(11) . . ?
O2 Cu2 Cu1 86.91(10) . . ?
O7 Cu2 Cu1 177.40(14) . . ?
C1 O1 Cu1 119.2(3) . . ?
C1 O2 Cu2 121.3(3) . . ?
C26 O3 Cu1 119.5(3) . . ?
C26 O4 Cu2 119.8(3) . . ?
C51 O5 C54 96.8(7) . . ?
C51 O5 Cu1 125.1(4) . . ?
C54 O5 Cu1 124.3(5) . . ?
C55 O6 C58 108.8(5) . . ?
C55 O6 Cu1 125.4(4) . . ?
C58 O6 Cu1 124.7(4) . . ?
C62 O7 C59 110.1(4) . . ?
C62 O7 Cu2 124.9(4) . . ?
C59 O7 Cu2 124.2(4) . . ?
O2 C1 O1 124.6(4) . . ?
O2 C1 C2 118.0(4) . . ?
O1 C1 C2 117.4(4) . . ?
C3 C2 C7 120.5(4) . . ?
C3 C2 C1 121.8(4) . . ?
C7 C2 C1 117.7(4) . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 C8 119.9(5) . . ?
C2 C3 C8 121.7(4) . . ?
C5 C4 C3 121.3(5) . . ?
C4 C5 C6 120.6(5) . . ?
C5 C6 C7 119.7(5) . . ?
C2 C7 C6 119.6(5) . . ?
C2 C7 C17 122.4(4) . . ?
C6 C7 C17 118.0(4) . . ?
C13 C8 C9 120.0(5) . . ?
C13 C8 C3 121.8(5) . . ?
C9 C8 C3 118.2(5) . . ?
C10 C9 C8 118.9(6) . . ?
C10 C9 C14 119.5(6) . . ?
C8 C9 C14 121.6(5) . . ?
C11 C10 C9 122.2(6) . . ?
C10 C11 C12 117.4(6) . . ?
C10 C11 C15 121.7(6) . . ?
C12 C11 C15 120.9(6) . . ?
C13 C12 C11 122.9(6) . . ?
C12 C13 C8 118.5(5) . . ?
C12 C13 C16 119.5(5) . . ?
C8 C13 C16 122.0(6) . . ?
C22 C17 C18 120.6(5) . . ?
C22 C17 C7 119.7(4) . . ?
C18 C17 C7 119.6(5) . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 C23 120.8(5) . . ?
C17 C18 C23 120.6(5) . . ?
C20 C19 C18 122.1(5) . . ?
C19 C20 C21 118.7(6) . . ?
C19 C20 C24 121.3(6) . . ?
C21 C20 C24 120.0(7) . . ?
C20 C21 C22 121.2(6) . . ?
C17 C22 C21 118.6(5) . . ?
C17 C22 C25 121.9(5) . . ?
C21 C22 C25 119.5(5) . . ?
O4 C26 O3 124.7(4) . . ?
O4 C26 C27 118.5(5) . . ?
O3 C26 C27 116.8(5) . . ?
C32 C27 C28 121.3(5) . . ?
C32 C27 C26 120.3(4) . . ?
C28 C27 C26 118.3(4) . . ?
C29 C28 C27 118.7(5) . . ?
C29 C28 C33 120.0(5) . . ?
C27 C28 C33 121.2(5) . . ?
C30 C29 C28 119.9(5) . . ?
C31 C30 C29 120.9(6) . . ?
C30 C31 C32 120.5(5) . . ?
C31 C32 C27 118.5(5) . . ?
C31 C32 C42 118.2(5) . . ?
C27 C32 C42 123.2(5) . . ?
C34 C33 C38 120.3(5) . . ?
C34 C33 C28 118.4(5) . . ?
C38 C33 C28 121.3(6) . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 C39 120.1(6) . . ?
C33 C34 C39 120.7(5) . . ?
C34 C35 C36 121.1(6) . . ?
C35 C36 C37 119.6(5) . . ?
C35 C36 C40 120.2(6) . . ?
C37 C36 C40 120.2(6) . . ?
C38 C37 C36 120.9(6) . . ?
C37 C38 C33 118.9(6) . . ?
C37 C38 C41 119.6(6) . . ?
C33 C38 C41 121.6(5) . . ?
C47 C42 C43 120.3(5) . . ?
C47 C42 C32 118.5(5) . . ?
C43 C42 C32 121.1(5) . . ?
C44 C43 C42 118.7(5) . . ?
C44 C43 C48 120.9(5) . . ?
C42 C43 C48 120.2(5) . . ?
C43 C44 C45 121.9(5) . . ?
C46 C45 C44 117.8(5) . . ?
C46 C45 C49 120.4(5) . . ?
C44 C45 C49 121.8(5) . . ?
C47 C46 C45 122.6(5) . . ?
C46 C47 C42 118.7(5) . . ?
C46 C47 C50 119.4(5) . . ?
C42 C47 C50 121.9(5) . . ?
O5 C51 C52 108.3(7) . . ?
C53 C52 C51 101.7(7) . . ?
C52 C53 C54 105.3(9) . . ?
O5 C54 C53 103.7(9) . . ?
C56 C55 O6 108.9(7) . . ?
C55 C56 C57 107.7(6) . . ?
C58 C57 C56 104.6(6) . . ?
O6 C58 C57 107.3(6) . . ?
O7 C59 C60 104.0(5) . . ?
C59 C60 C61 102.3(5) . . ?
C62 C61 C60 103.4(6) . . ?
O7 C62 C61 106.5(6) . . ?
O9 Cl1 O11 110.7(6) . . ?
O9 Cl1 O10 109.9(6) . . ?
O11 Cl1 O10 109.6(6) . . ?
O9 Cl1 O8 108.8(6) . . ?
O11 Cl1 O8 109.3(5) . . ?
O10 Cl1 O8 108.6(6) . . ?
O13 Cl2 O14 111.7(6) . . ?
O13 Cl2 O15 111.0(7) . . ?
O14 Cl2 O15 109.0(7) . . ?
O13 Cl2 O12 108.3(7) . . ?
O14 Cl2 O12 108.7(8) . . ?
O15 Cl2 O12 108.0(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.894(3) . ?
Cu1 O1 1.901(3) . ?
Cu1 O5 2.055(3) . ?
Cu1 O6 2.146(4) . ?
Cu1 Cu2 2.3947(8) . ?
Cu2 O4 1.881(3) . ?
Cu2 O2 1.882(3) . ?
Cu2 O7 2.022(4) . ?
O1 C1 1.257(5) . ?
O2 C1 1.255(5) . ?
O3 C26 1.261(6) . ?
O4 C26 1.261(6) . ?
O5 C51 1.385(8) . ?
O5 C54 1.453(11) . ?
O6 C55 1.422(7) . ?
O6 C58 1.447(8) . ?
O7 C62 1.432(7) . ?
O7 C59 1.446(6) . ?
C1 C2 1.509(6) . ?
C2 C3 1.395(7) . ?
C2 C7 1.397(7) . ?
C3 C4 1.395(7) . ?
C3 C8 1.518(7) . ?
C4 C5 1.371(8) . ?
C5 C6 1.377(8) . ?
C6 C7 1.400(6) . ?
C7 C17 1.521(7) . ?
C8 C13 1.398(7) . ?
C8 C9 1.402(8) . ?
C9 C10 1.400(8) . ?
C9 C14 1.513(8) . ?
C10 C11 1.376(9) . ?
C11 C12 1.388(9) . ?
C11 C15 1.526(9) . ?
C12 C13 1.389(9) . ?
C13 C16 1.507(8) . ?
C17 C22 1.392(7) . ?
C17 C18 1.411(7) . ?
C18 C19 1.384(8) . ?
C18 C23 1.513(8) . ?
C19 C20 1.380(9) . ?
C20 C21 1.392(8) . ?
C20 C24 1.539(8) . ?
C21 C22 1.405(7) . ?
C22 C25 1.501(7) . ?
C26 C27 1.506(7) . ?
C27 C32 1.396(7) . ?
C27 C28 1.399(7) . ?
C28 C29 1.391(8) . ?
C28 C33 1.493(7) . ?
C29 C30 1.388(8) . ?
C30 C31 1.379(8) . ?
C31 C32 1.389(7) . ?
C32 C42 1.498(7) . ?
C33 C34 1.408(9) . ?
C33 C38 1.413(8) . ?
C34 C35 1.381(8) . ?
C34 C39 1.504(8) . ?
C35 C36 1.387(8) . ?
C36 C37 1.398(9) . ?
C36 C40 1.529(8) . ?
C37 C38 1.386(8) . ?
C38 C41 1.511(9) . ?
C42 C47 1.402(8) . ?
C42 C43 1.404(7) . ?
C43 C44 1.393(7) . ?
C43 C48 1.500(8) . ?
C44 C45 1.393(8) . ?
C45 C46 1.385(7) . ?
C45 C49 1.517(7) . ?
C46 C47 1.384(7) . ?
C47 C50 1.524(7) . ?
C51 C52 1.482(9) . ?
C52 C53 1.424(14) . ?
C53 C54 1.506(15) . ?
C53B C54B 1.443(17) . ?
C55 C56 1.418(10) . ?
C56 C57 1.500(10) . ?
C57 C58 1.499(9) . ?
C59 C60 1.498(9) . ?
C60 C61 1.527(10) . ?
C61 C62 1.492(8) . ?
Cl1 O9 1.421(8) . ?
Cl1 O11 1.423(7) . ?
Cl1 O10 1.427(9) . ?
Cl1 O8 1.450(7) . ?
Cl2 O13 1.380(9) . ?
Cl2 O14 1.389(9) . ?
Cl2 O15 1.400(8) . ?
Cl2 O12 1.416(9) . ?
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
O3 Cu1 Cu2 O4 5.92(16) . . . . ?
O1 Cu1 Cu2 O4 170.70(15) . . . . ?
O5 Cu1 Cu2 O4 95.1(6) . . . . ?
O6 Cu1 Cu2 O4 -94.26(15) . . . . ?
O3 Cu1 Cu2 O2 -162.66(16) . . . . ?
O1 Cu1 Cu2 O2 2.12(16) . . . . ?
O5 Cu1 Cu2 O2 -73.5(6) . . . . ?
O6 Cu1 Cu2 O2 97.16(15) . . . . ?
O3 Cu1 Cu2 O7 -61(3) . . . . ?
O1 Cu1 Cu2 O7 104(3) . . . . ?
O5 Cu1 Cu2 O7 28(3) . . . . ?
O6 Cu1 Cu2 O7 -161(3) . . . . ?
O3 Cu1 O1 C1 69.0(7) . . . . ?
O5 Cu1 O1 C1 165.8(4) . . . . ?
O6 Cu1 O1 C1 -101.8(4) . . . . ?
Cu2 Cu1 O1 C1 -4.1(3) . . . . ?
O4 Cu2 O2 C1 -64.3(8) . . . . ?
O7 Cu2 O2 C1 -178.2(4) . . . . ?
Cu1 Cu2 O2 C1 -0.7(4) . . . . ?
O1 Cu1 O3 C26 -75.7(7) . . . . ?
O5 Cu1 O3 C26 -172.2(4) . . . . ?
O6 Cu1 O3 C26 94.9(4) . . . . ?
Cu2 Cu1 O3 C26 -2.6(4) . . . . ?
O2 Cu2 O4 C26 52.7(8) . . . . ?
O7 Cu2 O4 C26 166.8(4) . . . . ?
Cu1 Cu2 O4 C26 -10.8(4) . . . . ?
O3 Cu1 O5 C51 66.2(7) . . . . ?
O1 Cu1 O5 C51 -97.9(7) . . . . ?
O6 Cu1 O5 C51 166.8(7) . . . . ?
Cu2 Cu1 O5 C51 -22.5(11) . . . . ?
O3 Cu1 O5 C54 -64.6(7) . . . . ?
O1 Cu1 O5 C54 131.2(7) . . . . ?
O6 Cu1 O5 C54 35.9(7) . . . . ?
Cu2 Cu1 O5 C54 -153.4(8) . . . . ?
O3 Cu1 O6 C55 -0.3(7) . . . . ?
O1 Cu1 O6 C55 177.1(7) . . . . ?
O5 Cu1 O6 C55 -93.2(7) . . . . ?
Cu2 Cu1 O6 C55 88.5(7) . . . . ?
O3 Cu1 O6 C58 -167.2(6) . . . . ?
O1 Cu1 O6 C58 10.3(6) . . . . ?
O5 Cu1 O6 C58 100.0(6) . . . . ?
Cu2 Cu1 O6 C58 -78.3(6) . . . . ?
O4 Cu2 O7 C62 -137.6(6) . . . . ?
O2 Cu2 O7 C62 30.7(6) . . . . ?
Cu1 Cu2 O7 C62 -71(3) . . . . ?
O4 Cu2 O7 C59 31.2(5) . . . . ?
O2 Cu2 O7 C59 -160.5(5) . . . . ?
Cu1 Cu2 O7 C59 98(3) . . . . ?
Cu2 O2 C1 O1 -2.3(7) . . . . ?
Cu2 O2 C1 C2 176.0(3) . . . . ?
Cu1 O1 C1 O2 4.9(6) . . . . ?
Cu1 O1 C1 C2 -173.5(3) . . . . ?
O2 C1 C2 C3 82.2(6) . . . . ?
O1 C1 C2 C3 -99.3(5) . . . . ?
O2 C1 C2 C7 -99.2(5) . . . . ?
O1 C1 C2 C7 79.3(6) . . . . ?
C7 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C7 C2 C3 C8 -175.6(4) . . . . ?
C1 C2 C3 C8 2.9(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C8 C3 C4 C5 176.3(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C3 C2 C7 C6 -1.0(7) . . . . ?
C1 C2 C7 C6 -179.6(4) . . . . ?
C3 C2 C7 C17 179.2(4) . . . . ?
C1 C2 C7 C17 0.6(7) . . . . ?
C5 C6 C7 C2 0.8(7) . . . . ?
C5 C6 C7 C17 -179.4(4) . . . . ?
C4 C3 C8 C13 103.0(6) . . . . ?
C2 C3 C8 C13 -80.8(6) . . . . ?
C4 C3 C8 C9 -75.5(6) . . . . ?
C2 C3 C8 C9 100.6(6) . . . . ?
C13 C8 C9 C10 1.1(8) . . . . ?
C3 C8 C9 C10 179.7(5) . . . . ?
C13 C8 C9 C14 179.3(5) . . . . ?
C3 C8 C9 C14 -2.1(8) . . . . ?
C8 C9 C10 C11 1.7(9) . . . . ?
C14 C9 C10 C11 -176.5(6) . . . . ?
C9 C10 C11 C12 -2.5(9) . . . . ?
C9 C10 C11 C15 176.0(6) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C15 C11 C12 C13 -177.9(6) . . . . ?
C11 C12 C13 C8 2.1(9) . . . . ?
C11 C12 C13 C16 -177.4(6) . . . . ?
C9 C8 C13 C12 -2.9(8) . . . . ?
C3 C8 C13 C12 178.6(5) . . . . ?
C9 C8 C13 C16 176.5(5) . . . . ?
C3 C8 C13 C16 -2.0(8) . . . . ?
C2 C7 C17 C22 -95.6(6) . . . . ?
C6 C7 C17 C22 84.6(6) . . . . ?
C2 C7 C17 C18 88.3(6) . . . . ?
C6 C7 C17 C18 -91.5(6) . . . . ?
C22 C17 C18 C19 -3.0(7) . . . . ?
C7 C17 C18 C19 173.1(4) . . . . ?
C22 C17 C18 C23 177.2(5) . . . . ?
C7 C17 C18 C23 -6.7(7) . . . . ?
C17 C18 C19 C20 2.5(8) . . . . ?
C23 C18 C19 C20 -177.8(5) . . . . ?
C18 C19 C20 C21 -0.7(9) . . . . ?
C18 C19 C20 C24 -178.1(5) . . . . ?
C19 C20 C21 C22 -0.7(8) . . . . ?
C24 C20 C21 C22 176.7(5) . . . . ?
C18 C17 C22 C21 1.7(7) . . . . ?
C7 C17 C22 C21 -174.4(4) . . . . ?
C18 C17 C22 C25 -179.9(5) . . . . ?
C7 C17 C22 C25 4.0(7) . . . . ?
C20 C21 C22 C17 0.2(8) . . . . ?
C20 C21 C22 C25 -178.2(5) . . . . ?
Cu2 O4 C26 O3 12.4(7) . . . . ?
Cu2 O4 C26 C27 -165.3(3) . . . . ?
Cu1 O3 C26 O4 -5.1(7) . . . . ?
Cu1 O3 C26 C27 172.7(3) . . . . ?
O4 C26 C27 C32 -117.0(6) . . . . ?
O3 C26 C27 C32 65.1(7) . . . . ?
O4 C26 C27 C28 65.0(7) . . . . ?
O3 C26 C27 C28 -112.9(6) . . . . ?
C32 C27 C28 C29 -5.9(10) . . . . ?
C26 C27 C28 C29 172.0(6) . . . . ?
C32 C27 C28 C33 170.9(6) . . . . ?
C26 C27 C28 C33 -11.2(9) . . . . ?
C27 C28 C29 C30 2.2(11) . . . . ?
C33 C28 C29 C30 -174.6(7) . . . . ?
C28 C29 C30 C31 1.6(13) . . . . ?
C29 C30 C31 C32 -2.0(13) . . . . ?
C30 C31 C32 C27 -1.5(10) . . . . ?
C30 C31 C32 C42 173.8(7) . . . . ?
C28 C27 C32 C31 5.5(9) . . . . ?
C26 C27 C32 C31 -172.4(6) . . . . ?
C28 C27 C32 C42 -169.6(6) . . . . ?
C26 C27 C32 C42 12.6(9) . . . . ?
C29 C28 C33 C34 80.7(8) . . . . ?
C27 C28 C33 C34 -96.1(7) . . . . ?
C29 C28 C33 C38 -100.7(7) . . . . ?
C27 C28 C33 C38 82.5(8) . . . . ?
C38 C33 C34 C35 0.3(8) . . . . ?
C28 C33 C34 C35 178.9(5) . . . . ?
C38 C33 C34 C39 -178.9(5) . . . . ?
C28 C33 C34 C39 -0.3(8) . . . . ?
C33 C34 C35 C36 -2.3(8) . . . . ?
C39 C34 C35 C36 176.9(6) . . . . ?
C34 C35 C36 C37 2.6(9) . . . . ?
C34 C35 C36 C40 -178.6(6) . . . . ?
C35 C36 C37 C38 -0.9(9) . . . . ?
C40 C36 C37 C38 -179.7(6) . . . . ?
C36 C37 C38 C33 -1.1(8) . . . . ?
C36 C37 C38 C41 179.3(5) . . . . ?
C34 C33 C38 C37 1.4(8) . . . . ?
C28 C33 C38 C37 -177.2(5) . . . . ?
C34 C33 C38 C41 -179.0(5) . . . . ?
C28 C33 C38 C41 2.4(8) . . . . ?
C31 C32 C42 C47 -102.4(7) . . . . ?
C27 C32 C42 C47 72.7(7) . . . . ?
C31 C32 C42 C43 73.1(7) . . . . ?
C27 C32 C42 C43 -111.9(6) . . . . ?
C47 C42 C43 C44 1.0(7) . . . . ?
C32 C42 C43 C44 -174.4(5) . . . . ?
C47 C42 C43 C48 -175.8(5) . . . . ?
C32 C42 C43 C48 8.9(7) . . . . ?
C42 C43 C44 C45 1.1(8) . . . . ?
C48 C43 C44 C45 177.8(5) . . . . ?
C43 C44 C45 C46 -2.0(8) . . . . ?
C43 C44 C45 C49 179.9(5) . . . . ?
C44 C45 C46 C47 0.7(8) . . . . ?
C49 C45 C46 C47 178.9(5) . . . . ?
C45 C46 C47 C42 1.3(8) . . . . ?
C45 C46 C47 C50 -179.4(5) . . . . ?
C43 C42 C47 C46 -2.1(7) . . . . ?
C32 C42 C47 C46 173.3(5) . . . . ?
C43 C42 C47 C50 178.6(5) . . . . ?
C32 C42 C47 C50 -6.0(7) . . . . ?
C54 O5 C51 C52 -47.9(10) . . . . ?
Cu1 O5 C51 C52 171.1(5) . . . . ?
O5 C51 C52 C53 31.6(11) . . . . ?
C51 C52 C53 C54 -0.9(11) . . . . ?
C51 O5 C54 C53 44.9(10) . . . . ?
Cu1 O5 C54 C53 -173.6(6) . . . . ?
C52 C53 C54 O5 -27.6(12) . . . . ?
C58 O6 C55 C56 -14.7(12) . . . . ?
Cu1 O6 C55 C56 176.7(7) . . . . ?
O6 C55 C56 C57 17.5(13) . . . . ?
C55 C56 C57 C58 -13.4(13) . . . . ?
C55 O6 C58 C57 5.8(10) . . . . ?
Cu1 O6 C58 C57 174.5(5) . . . . ?
C56 C57 C58 O6 4.6(11) . . . . ?
C62 O7 C59 C60 -23.2(7) . . . . ?
Cu2 O7 C59 C60 166.6(4) . . . . ?
O7 C59 C60 C61 35.4(6) . . . . ?
C59 C60 C61 C62 -35.0(7) . . . . ?
C59 O7 C62 C61 0.6(8) . . . . ?
Cu2 O7 C62 C61 170.8(4) . . . . ?
C60 C61 C62 O7 21.7(8) . . . . ?
