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#$Date: 2023-12-12 18:08:17 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/35/7023586.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_7023586
loop_
_publ_author_name
'Clegg, Jack K.'
'Li, Feng'
'Jolliffe, Katrina A.'
'Lindoy, Leonard F.'
'Meehan, George V.'
'Parsons, Simon'
'Tasker, Peter A.'
'White, Fraser J.'
_publ_section_title
;
 Hierarchical assembly of discrete copper(II) metallo-structures from
 pre-assembled dinuclear (bis-β-diketonato)metallocycles and flexible
 difunctional co-ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14315
_journal_page_last               14323
_journal_paper_doi               10.1039/c3dt51531a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C60 H72 Cu2 O12, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H88 Cu2 O14'
_chemical_formula_weight         1256.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.090(7)
_cell_angle_beta                 98.182(7)
_cell_angle_gamma                105.622(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9410(10)
_cell_length_b                   10.158(2)
_cell_length_c                   21.762(3)
_cell_measurement_reflns_used    4692
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.112
_cell_measurement_theta_min      2.68
_cell_volume                     1637.5(5)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.807
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19394
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         23.324
_diffrn_reflns_theta_min         2.511
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.866001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0646P)²+2.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3470
_reflns_number_total             4654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt51531a.txt
_cod_data_source_block           f29cup-1
_cod_original_cell_volume        1637.5(4)
_cod_database_code               7023586
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4381(7) 0.3309(6) 0.0365(2) 0.0565(15) Uani 1 1 d . . . . .
H1A H 0.4208 0.2979 -0.0094 0.085 Uiso 1 1 calc R U . . .
H1B H 0.5010 0.2760 0.0586 0.085 Uiso 1 1 calc R U . . .
H1C H 0.5087 0.4297 0.0480 0.085 Uiso 1 1 calc R U . . .
C2 C 0.1487(8) 0.1613(5) 0.0371(2) 0.0614(17) Uani 1 1 d . . . . .
H2A H 0.0342 0.1476 0.0510 0.092 Uiso 1 1 calc R U . . .
H2B H 0.2157 0.1062 0.0573 0.092 Uiso 1 1 calc R U . . .
H2C H 0.1276 0.1309 -0.0091 0.092 Uiso 1 1 calc R U . . .
C3 C 0.1646(8) 0.4025(6) 0.0219(2) 0.0622(17) Uani 1 1 d . . . . .
H3A H 0.1526 0.3725 -0.0240 0.093 Uiso 1 1 calc R U . . .
H3B H 0.2365 0.5007 0.0353 0.093 Uiso 1 1 calc R U . . .
H3C H 0.0462 0.3917 0.0323 0.093 Uiso 1 1 calc R U . . .
C4 C 0.2545(7) 0.3141(5) 0.05588(19) 0.0373(12) Uani 1 1 d . . . . .
C5 C 0.2916(6) 0.3748(5) 0.12782(19) 0.0291(10) Uani 1 1 d . . . . .
C6 C 0.2552(6) 0.2878(5) 0.17145(19) 0.0328(11) Uani 1 1 d . . . . .
H6 H 0.2023 0.1904 0.1554 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2928(6) 0.3368(5) 0.23765(19) 0.0276(10) Uani 1 1 d . . . . .
C8 C 0.2594(6) 0.2360(4) 0.28080(18) 0.0274(10) Uani 1 1 d . . . . .
C9 C 0.2293(6) 0.2830(5) 0.34109(19) 0.0322(11) Uani 1 1 d . . . . .
H9 H 0.2258 0.3762 0.3527 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2046(6) 0.1957(4) 0.38400(19) 0.0311(11) Uani 1 1 d . . . . .
H10 H 0.1822 0.2281 0.4245 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2128(6) 0.0596(4) 0.36707(19) 0.0314(11) Uani 1 1 d . . . . .
C12 C 0.2381(6) 0.0095(4) 0.30720(18) 0.0284(10) Uani 1 1 d . . . . .
H12 H 0.2402 -0.0841 0.2955 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2601(6) 0.0970(4) 0.26480(19) 0.0298(10) Uani 1 1 d . . . . .
H13 H 0.2762 0.0623 0.2236 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2485(6) 0.0096(5) 0.47208(19) 0.0319(11) Uani 1 1 d . . . . .
C15 C 0.3958(6) 0.1224(5) 0.4982(2) 0.0351(11) Uani 1 1 d . . . . .
H15 H 0.4613 0.1730 0.4717 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4480(6) 0.1619(5) 0.5638(2) 0.0336(11) Uani 1 1 d . . . . .
H16 H 0.5475 0.2415 0.5821 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3555(6) 0.0855(4) 0.60300(18) 0.0288(10) Uani 1 1 d . . . . .
C18 C 0.2119(6) -0.0317(4) 0.57479(19) 0.0325(11) Uani 1 1 d . . . . .
H18 H 0.1501 -0.0862 0.6009 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1571(6) -0.0707(4) 0.50958(19) 0.0331(11) Uani 1 1 d . . . . .
H19 H 0.0586 -0.1509 0.4909 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4082(6) 0.1394(4) 0.67321(19) 0.0284(10) Uani 1 1 d . . . . .
C21 C 0.3573(6) 0.0522(5) 0.71566(19) 0.0307(11) Uani 1 1 d . . . . .
H21 H 0.2912 -0.0427 0.6984 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3976(6) 0.0961(5) 0.78160(19) 0.0300(11) Uani 1 1 d . . . . .
C23 C 0.3335(6) -0.0048(5) 0.8251(2) 0.0334(11) Uani 1 1 d . . . . .
C24 C 0.2651(8) -0.1589(5) 0.7917(2) 0.0511(15) Uani 1 1 d . . . . .
H24A H 0.3576 -0.1842 0.7713 0.077 Uiso 1 1 calc R U . . .
H24B H 0.1582 -0.1742 0.7595 0.077 Uiso 1 1 calc R U . . .
H24C H 0.2357 -0.2170 0.8229 0.077 Uiso 1 1 calc R U . . .
C25 C 0.1825(7) 0.0406(5) 0.8509(2) 0.0457(13) Uani 1 1 d . . . . .
H25A H 0.0856 0.0309 0.8156 0.069 Uiso 1 1 calc R U . . .
H25B H 0.2284 0.1383 0.8736 0.069 Uiso 1 1 calc R U . . .
H25C H 0.1374 -0.0185 0.8801 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4865(7) 0.0156(5) 0.8808(2) 0.0465(13) Uani 1 1 d . . . . .
H26A H 0.4416 -0.0369 0.9122 0.070 Uiso 1 1 calc R U . . .
H26B H 0.5353 0.1151 0.9006 0.070 Uiso 1 1 calc R U . . .
H26C H 0.5803 -0.0182 0.8652 0.070 Uiso 1 1 calc R U . . .
C27 C 0.0275(7) 0.6069(6) 0.2634(3) 0.0564(15) Uani 1 1 d . . . . .
H27A H 0.0682 0.6646 0.3069 0.068 Uiso 1 1 calc R U . . .
H27B H 0.0269 0.5100 0.2650 0.068 Uiso 1 1 calc R U . . .
C28 C 0.0353(7) 0.6639(6) 0.1632(2) 0.0570(15) Uani 1 1 d . . . . .
H28A H 0.0752 0.6179 0.1268 0.068 Uiso 1 1 calc R U . . .
H28B H 0.0434 0.7609 0.1590 0.068 Uiso 1 1 calc R U . . .
C29 C -0.1516(8) 0.5850(7) 0.1655(3) 0.0741(19) Uani 1 1 d . . . . .
H29A H -0.1786 0.4842 0.1473 0.089 Uiso 1 1 calc R U . . .
H29B H -0.2393 0.6223 0.1426 0.089 Uiso 1 1 calc R U . . .
C30 C -0.1509(8) 0.6104(8) 0.2361(3) 0.082(2) Uani 1 1 d . . . . .
H30A H -0.1680 0.7022 0.2512 0.099 Uiso 1 1 calc R U . . .
H30B H -0.2450 0.5361 0.2466 0.099 Uiso 1 1 calc R U . . .
O1 O 0.3613(4) 0.5066(3) 0.14258(12) 0.0319(7) Uani 1 1 d . . . . .
O2 O 0.3559(4) 0.4649(3) 0.26568(12) 0.0327(7) Uani 1 1 d . . . . .
O3 O 0.1854(4) -0.0363(3) 0.40671(12) 0.0365(8) Uani 1 1 d . . . . .
O4 O 0.5007(4) 0.2675(3) 0.68962(12) 0.0337(8) Uani 1 1 d . . . . .
O5 O 0.4840(4) 0.2202(3) 0.81095(13) 0.0341(8) Uani 1 1 d . . . . .
O6 O 0.1424(4) 0.6628(3) 0.22199(14) 0.0415(8) Uani 1 1 d . . . . .
O7 O 0.169(2) 0.4005(12) 0.5302(6) 0.0954(18) Uani 0.5 1 d D . P A 1
C31 C 0.312(2) 0.5238(14) 0.5331(6) 0.0954(18) Uani 0.5 1 d D . P A 1
H31A H 0.2971 0.5589 0.4934 0.114 Uiso 0.5 1 calc R U P A 1
H31B H 0.4278 0.5034 0.5392 0.114 Uiso 0.5 1 calc R U P A 1
C32 C 0.306(2) 0.6308(12) 0.5889(6) 0.0954(18) Uani 0.5 1 d D . P A 1
H32A H 0.4230 0.6672 0.6182 0.114 Uiso 0.5 1 calc R U P A 1
H32B H 0.2741 0.7100 0.5742 0.114 Uiso 0.5 1 calc R U P A 1
C33 C 0.167(2) 0.5565(13) 0.6212(6) 0.0954(18) Uani 0.5 1 d D . P A 1
H33A H 0.0620 0.5916 0.6159 0.114 Uiso 0.5 1 calc R U P A 1
H33B H 0.2147 0.5704 0.6671 0.114 Uiso 0.5 1 calc R U P A 1
C34 C 0.116(2) 0.4037(12) 0.5899(6) 0.0954(18) Uani 0.5 1 d D . P A 1
H34A H 0.1783 0.3532 0.6160 0.114 Uiso 0.5 1 calc R U P A 1
H34B H -0.0143 0.3599 0.5843 0.114 Uiso 0.5 1 calc R U P A 1
O7A O 0.201(2) 0.4000(12) 0.5300(6) 0.0954(18) Uani 0.5 1 d D . P B 2
C31A C 0.254(2) 0.5391(14) 0.5180(6) 0.0954(18) Uani 0.5 1 d D . P B 2
H31C H 0.1767 0.5464 0.4794 0.114 Uiso 0.5 1 calc R U P B 2
H31D H 0.3793 0.5666 0.5127 0.114 Uiso 0.5 1 calc R U P B 2
C32A C 0.229(2) 0.6298(12) 0.5772(6) 0.0954(18) Uani 0.5 1 d D . P B 2
H32C H 0.1099 0.6441 0.5706 0.114 Uiso 0.5 1 calc R U P B 2
H32D H 0.3210 0.7220 0.5878 0.114 Uiso 0.5 1 calc R U P B 2
C33A C 0.248(2) 0.5496(13) 0.6296(5) 0.0954(18) Uani 0.5 1 d D . P B 2
H33C H 0.3656 0.5920 0.6584 0.114 Uiso 0.5 1 calc R U P B 2
H33D H 0.1533 0.5487 0.6546 0.114 Uiso 0.5 1 calc R U P B 2
C34A C 0.232(2) 0.4041(12) 0.5961(6) 0.0954(18) Uani 0.5 1 d D . P B 2
H34C H 0.3423 0.3801 0.6092 0.114 Uiso 0.5 1 calc R U P B 2
H34D H 0.1311 0.3359 0.6070 0.114 Uiso 0.5 1 calc R U P B 2
Cu1 Cu 0.41904(7) 0.62339(5) 0.22600(2) 0.0287(2) 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'
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'
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
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 H2A 109.5 . .
C4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C3 C4 C2 111.7(4) . .
C3 C4 C5 108.2(4) . .
C2 C4 C5 114.1(4) . .
C3 C4 C1 107.6(4) . .
C2 C4 C1 108.2(4) . .
C5 C4 C1 106.8(4) . .
O1 C5 C6 124.8(4) . .
O1 C5 C4 113.9(3) . .
C6 C5 C4 121.2(4) . .
C5 C6 C7 123.7(4) . .
C5 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
O2 C7 C6 125.0(4) . .
O2 C7 C8 114.8(4) . .
C6 C7 C8 120.1(4) . .
C9 C8 C13 117.9(4) . .
C9 C8 C7 118.5(4) . .
C13 C8 C7 123.6(4) . .
C10 C9 C8 121.0(4) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 119.3(4) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 120.8(4) . .
C12 C11 O3 116.0(4) . .
C10 C11 O3 123.1(4) . .
C13 C12 C11 119.2(4) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C8 121.8(4) . .
C12 C13 H13 119.1 . .
C8 C13 H13 119.1 . .
C15 C14 C19 121.4(4) . .
C15 C14 O3 123.1(4) . .
C19 C14 O3 115.4(4) . .
C14 C15 C16 119.3(4) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 C17 120.6(4) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 118.4(4) . .
C18 C17 C20 123.2(4) . .
C16 C17 C20 118.3(4) . .
C19 C18 C17 121.5(4) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C14 C19 C18 118.7(4) . .
C14 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
O4 C20 C21 124.7(4) . .
O4 C20 C17 114.3(3) . .
C21 C20 C17 121.0(4) . .
C22 C21 C20 124.2(4) . .
C22 C21 H21 117.9 . .
C20 C21 H21 117.9 . .
O5 C22 C21 124.5(4) . .
O5 C22 C23 114.3(4) . .
C21 C22 C23 121.2(4) . .
C24 C23 C25 110.0(4) . .
C24 C23 C26 109.4(4) . .
C25 C23 C26 108.8(4) . .
C24 C23 C22 114.1(4) . .
C25 C23 C22 105.3(4) . .
C26 C23 C22 109.0(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O6 C27 C30 105.8(4) . .
O6 C27 H27A 110.6 . .
C30 C27 H27A 110.6 . .
O6 C27 H27B 110.6 . .
C30 C27 H27B 110.6 . .
H27A C27 H27B 108.7 . .
O6 C28 C29 105.7(4) . .
O6 C28 H28A 110.6 . .
C29 C28 H28A 110.6 . .
O6 C28 H28B 110.6 . .
C29 C28 H28B 110.6 . .
H28A C28 H28B 108.7 . .
C28 C29 C30 102.3(5) . .
C28 C29 H29A 111.3 . .
C30 C29 H29A 111.3 . .
C28 C29 H29B 111.3 . .
C30 C29 H29B 111.3 . .
H29A C29 H29B 109.2 . .
C27 C30 C29 102.6(5) . .
C27 C30 H30A 111.2 . .
C29 C30 H30A 111.2 . .
C27 C30 H30B 111.2 . .
C29 C30 H30B 111.2 . .
H30A C30 H30B 109.2 . .
C5 O1 Cu1 127.1(2) . .
C7 O2 Cu1 126.6(3) . .
C11 O3 C14 119.5(3) . .
C20 O4 Cu1 126.8(3) . 2_666
C22 O5 Cu1 127.0(3) . 2_666
C28 O6 C27 109.3(4) . .
C28 O6 Cu1 121.6(3) . .
C27 O6 Cu1 119.8(3) . .
C34 O7 C31 109.7(7) . .
O7 C31 C32 106.5(7) . .
O7 C31 H31A 110.4 . .
C32 C31 H31A 110.4 . .
O7 C31 H31B 110.4 . .
C32 C31 H31B 110.4 . .
H31A C31 H31B 108.6 . .
C33 C32 C31 106.0(7) . .
C33 C32 H32A 110.5 . .
C31 C32 H32A 110.5 . .
C33 C32 H32B 110.5 . .
C31 C32 H32B 110.5 . .
H32A C32 H32B 108.7 . .
C32 C33 C34 106.0(7) . .
C32 C33 H33A 110.5 . .
C34 C33 H33A 110.5 . .
C32 C33 H33B 110.5 . .
C34 C33 H33B 110.5 . .
H33A C33 H33B 108.7 . .
O7 C34 C33 105.7(7) . .
O7 C34 H34A 110.6 . .
C33 C34 H34A 110.6 . .
O7 C34 H34B 110.6 . .
C33 C34 H34B 110.6 . .
H34A C34 H34B 108.7 . .
C34A O7A C31A 110.3(7) . .
O7A C31A C32A 103.7(7) . .
O7A C31A H31C 111.0 . .
C32A C31A H31C 111.0 . .
O7A C31A H31D 111.0 . .
C32A C31A H31D 111.0 . .
H31C C31A H31D 109.0 . .
C31A C32A C33A 105.3(8) . .
C31A C32A H32C 110.7 . .
C33A C32A H32C 110.7 . .
C31A C32A H32D 110.7 . .
C33A C32A H32D 110.7 . .
H32C C32A H32D 108.8 . .
C34A C33A C32A 105.1(7) . .
C34A C33A H33C 110.7 . .
C32A C33A H33C 110.7 . .
C34A C33A H33D 110.7 . .
C32A C33A H33D 110.7 . .
H33C C33A H33D 108.8 . .
O7A C34A C33A 107.8(7) . .
O7A C34A H34C 110.1 . .
C33A C34A H34C 110.1 . .
O7A C34A H34D 110.1 . .
C33A C34A H34D 110.1 . .
H34C C34A H34D 108.5 . .
O4 Cu1 O5 92.75(12) 2_666 2_666
O4 Cu1 O1 173.63(13) 2_666 .
O5 Cu1 O1 88.20(12) 2_666 .
O4 Cu1 O2 85.70(12) 2_666 .
O5 Cu1 O2 171.85(13) 2_666 .
O1 Cu1 O2 92.47(12) . .
O4 Cu1 O6 90.62(12) 2_666 .
O5 Cu1 O6 93.83(12) 2_666 .
O1 Cu1 O6 95.60(12) . .
O2 Cu1 O6 94.20(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.548(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C4 1.510(7) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.506(7) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.544(6) .
C5 O1 1.271(5) .
C5 C6 1.404(6) .
C6 C7 1.408(6) .
C6 H6 0.9500 .
C7 O2 1.276(5) .
C7 C8 1.493(6) .
C8 C9 1.400(6) .
C8 C13 1.401(6) .
C9 C10 1.385(6) .
C9 H9 0.9500 .
C10 C11 1.395(6) .
C10 H10 0.9500 .
C11 C12 1.384(6) .
C11 O3 1.395(5) .
C12 C13 1.376(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.374(6) .
C14 C19 1.385(6) .
C14 O3 1.398(5) .
C15 C16 1.390(6) .
C15 H15 0.9500 .
C16 C17 1.397(6) .
C16 H16 0.9500 .
C17 C18 1.390(6) .
C17 C20 1.497(6) .
C18 C19 1.383(6) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 O4 1.274(5) .
C20 C21 1.405(6) .
C21 C22 1.397(6) .
C21 H21 0.9500 .
C22 O5 1.274(5) .
C22 C23 1.539(6) .
C23 C24 1.531(6) .
C23 C25 1.540(7) .
C23 C26 1.534(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 O6 1.443(6) .
C27 C30 1.468(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O6 1.436(6) .
C28 C29 1.497(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.515(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
O1 Cu1 1.924(3) .
O2 Cu1 1.928(3) .
O4 Cu1 1.911(3) 2_666
O5 Cu1 1.919(3) 2_666
O6 Cu1 2.329(3) .
O7 C34 1.420(8) .
O7 C31 1.435(9) .
C31 C32 1.512(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.491(9) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.511(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O7A C34A 1.417(9) .
O7A C31A 1.438(8) .
C31A C32A 1.530(9) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A C33A 1.515(9) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33A C34A 1.503(9) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
Cu1 O4 1.910(3) 2_666
Cu1 O5 1.919(3) 2_666
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_4
C3 C4 C5 O1 -46.9(5) .
C2 C4 C5 O1 -171.9(4) .
C1 C4 C5 O1 68.6(5) .
C3 C4 C5 C6 135.2(5) .
C2 C4 C5 C6 10.2(7) .
C1 C4 C5 C6 -109.2(5) .
O1 C5 C6 C7 -0.2(7) .
C4 C5 C6 C7 177.4(4) .
C5 C6 C7 O2 3.4(7) .
C5 C6 C7 C8 -176.5(4) .
O2 C7 C8 C9 25.0(6) .
C6 C7 C8 C9 -155.1(4) .
O2 C7 C8 C13 -153.6(4) .
C6 C7 C8 C13 26.2(7) .
C13 C8 C9 C10 1.3(7) .
C7 C8 C9 C10 -177.5(4) .
C8 C9 C10 C11 1.1(7) .
C9 C10 C11 C12 -2.7(7) .
C9 C10 C11 O3 -178.4(4) .
C10 C11 C12 C13 1.8(7) .
O3 C11 C12 C13 177.9(4) .
C11 C12 C13 C8 0.6(7) .
C9 C8 C13 C12 -2.2(7) .
C7 C8 C13 C12 176.5(4) .
C19 C14 C15 C16 -3.8(7) .
O3 C14 C15 C16 179.2(4) .
C14 C15 C16 C17 1.9(7) .
C15 C16 C17 C18 0.9(7) .
C15 C16 C17 C20 -175.1(4) .
C16 C17 C18 C19 -1.9(7) .
C20 C17 C18 C19 173.8(4) .
C15 C14 C19 C18 2.8(7) .
O3 C14 C19 C18 -180.0(4) .
C17 C18 C19 C14 0.1(7) .
C18 C17 C20 O4 -158.4(4) .
C16 C17 C20 O4 17.3(6) .
C18 C17 C20 C21 21.8(7) .
C16 C17 C20 C21 -162.5(4) .
O4 C20 C21 C22 1.9(7) .
C17 C20 C21 C22 -178.3(4) .
C20 C21 C22 O5 0.5(7) .
C20 C21 C22 C23 178.5(4) .
O5 C22 C23 C24 -167.8(4) .
C21 C22 C23 C24 14.0(6) .
O5 C22 C23 C25 71.5(5) .
C21 C22 C23 C25 -106.8(5) .
O5 C22 C23 C26 -45.1(5) .
C21 C22 C23 C26 136.6(4) .
O6 C28 C29 C30 28.5(6) .
O6 C27 C30 C29 32.8(6) .
C28 C29 C30 C27 -37.4(6) .
C6 C5 O1 Cu1 -5.0(6) .
C4 C5 O1 Cu1 177.2(3) .
C6 C7 O2 Cu1 -0.9(6) .
C8 C7 O2 Cu1 178.9(3) .
C12 C11 O3 C14 146.8(4) .
C10 C11 O3 C14 -37.3(6) .
C15 C14 O3 C11 -29.2(6) .
C19 C14 O3 C11 153.7(4) .
C21 C20 O4 Cu1 -4.2(6) 2_666
C17 C20 O4 Cu1 176.0(3) 2_666
C21 C22 O5 Cu1 -0.3(6) 2_666
C23 C22 O5 Cu1 -178.5(3) 2_666
C29 C28 O6 C27 -8.8(6) .
C29 C28 O6 Cu1 137.6(4) .
C30 C27 O6 C28 -15.5(6) .
C30 C27 O6 Cu1 -162.6(4) .
C34 O7 C31 C32 -20(2) .
O7 C31 C32 C33 6.5(19) .
C31 C32 C33 C34 8.6(19) .
C31 O7 C34 C33 26(2) .
C32 C33 C34 O7 -21(2) .
C34A O7A C31A C32A -28.0(19) .
O7A C31A C32A C33A 25.9(17) .
C31A C32A C33A C34A -15.1(18) .
C31A O7A C34A C33A 19(2) .
C32A C33A C34A O7A -1(2) .
