#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306822.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_4306822
loop_
_publ_author_name
'Donatella Armentano'
'Nadia Marino'
'Teresa F. Mastropietro'
'José Martínez-Lillo'
'Joan Cano'
'Miguel Julve'
'Francesc Lloret'
'Giovanni De Munno'
_publ_section_title
;
Self-Assembly of a Chiral Carbonate- and Cytidine-Containing Dodecanuclear
Copper(II) Complex: a Multiarm-Supplied Globular Capsule
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10229
_journal_page_last               10231
_journal_paper_doi               10.1021/ic801815s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C110 H144 Cu12 N36 O66, 8(Cl O4), 11(H2 O)'
_chemical_formula_sum            'C110 H166 Cl8 Cu12 N36 O109'
_chemical_formula_weight         4782.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 119.100(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.266(2)
_cell_length_b                   25.164(2)
_cell_length_c                   18.699(2)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.82
_cell_volume                     9154.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'X8APEXII CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36656
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         16337
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0700
_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)+(0.1440P)²+1.2460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                12593
_reflns_number_total             16337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801815s_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        9154.7(16)
_cod_database_code               4306822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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 0.80295(5) 0.45402(4) 0.99411(7) 0.0233(3) Uani 1 1 d . . .
Cu2 Cu 0.83387(5) 0.38449(5) 0.88169(7) 0.0255(3) Uani 1 1 d . . .
Cu3 Cu 0.85409(5) 0.44179(5) 0.75049(7) 0.0255(3) Uani 1 1 d . . .
Cu4 Cu 0.86406(5) 0.56154(5) 0.74473(8) 0.0272(3) Uani 1 1 d . . .
Cu5 Cu 0.82948(5) 0.62632(5) 0.85945(7) 0.0242(3) Uani 1 1 d . . .
Cu6 Cu 0.81083(5) 0.57631(4) 0.99677(7) 0.0237(3) Uani 1 1 d . . .
C1 C 0.8149(3) 0.5069(4) 0.8569(5) 0.0174(17) Uani 1 1 d . . .
O1 O 0.8062(3) 0.4644(2) 0.8889(4) 0.0226(13) Uani 1 1 d . . .
O2 O 0.8275(3) 0.5041(3) 0.7978(4) 0.0239(13) Uani 1 1 d . . .
O3 O 0.8087(3) 0.5532(2) 0.8834(4) 0.0239(13) Uani 1 1 d . . .
C1'A C 0.9377(4) 0.3576(4) 1.1205(7) 0.032(2) Uani 1 1 d . . .
H1'A H 0.9500 0.3953 1.1294 0.038 Uiso 1 1 calc R . .
C2'A C 0.8649(4) 0.3537(4) 1.0502(6) 0.025(2) Uani 1 1 d . . .
H2'A H 0.8564 0.3178 1.0269 0.029 Uiso 1 1 calc R . .
C3'A C 0.8235(4) 0.3624(4) 1.0941(6) 0.025(2) Uani 1 1 d . . .
H3'A H 0.7784 0.3452 1.0654 0.030 Uiso 1 1 calc R . .
C4'A C 0.8680(4) 0.3383(4) 1.1777(7) 0.032(2) Uani 1 1 d . . .
H4'A H 0.8656 0.3608 1.2190 0.039 Uiso 1 1 calc R . .
C5'A C 0.8488(5) 0.2817(4) 1.1869(7) 0.039(3) Uani 1 1 d . . .
H5'A H 0.8815 0.2682 1.2405 0.046 Uiso 1 1 calc R . .
H5'B H 0.8036 0.2815 1.1826 0.046 Uiso 1 1 calc R . .
O1'A O 0.9371(3) 0.3381(3) 1.1917(5) 0.0369(17) Uani 1 1 d . . .
O2'A O 0.8497(3) 0.3909(3) 0.9888(4) 0.0291(15) Uani 1 1 d . . .
O3'A O 0.8173(3) 0.4189(2) 1.0984(4) 0.0260(14) Uani 1 1 d . . .
O5'A O 0.8485(3) 0.2483(3) 1.1249(4) 0.0352(16) Uani 1 1 d . . .
H5'K H 0.8139 0.2542 1.0811 0.053 Uiso 1 1 calc R . .
C2A C 1.0424(5) 0.3591(5) 1.1070(7) 0.035(2) Uani 1 1 d . . .
O2A O 1.0450(3) 0.4087(3) 1.1110(5) 0.0335(17) Uani 1 1 d . . .
C4A C 1.0940(5) 0.2770(5) 1.1047(7) 0.037(3) Uani 1 1 d . . .
C5A C 1.0412(5) 0.2484(4) 1.1084(7) 0.033(2) Uani 1 1 d . . .
H5AA H 1.0408 0.2114 1.1076 0.039 Uiso 1 1 calc R . .
C6A C 0.9918(5) 0.2757(4) 1.1130(7) 0.034(2) Uani 1 1 d . . .
H6AA H 0.9573 0.2575 1.1174 0.041 Uiso 1 1 calc R . .
N1A N 0.9911(3) 0.3303(3) 1.1114(5) 0.0250(17) Uani 1 1 d . . .
N3A N 1.0920(4) 0.3306(3) 1.1010(5) 0.0273(18) Uani 1 1 d . . .
N4A N 1.1458(4) 0.2526(4) 1.1037(7) 0.044(2) Uani 1 1 d . . .
H4AA H 1.1773 0.2707 1.1008 0.052 Uiso 1 1 calc R . .
H4AB H 1.1482 0.2185 1.1060 0.052 Uiso 1 1 calc R . .
C1'B C 1.0172(5) 0.4728(4) 0.7532(6) 0.031(2) Uani 1 1 d . . .
H1'B H 1.0225 0.4559 0.8032 0.038 Uiso 1 1 calc R . .
C2'B C 0.9417(4) 0.4849(4) 0.6957(6) 0.028(2) Uani 1 1 d . . .
H2'B H 0.9358 0.5127 0.6561 0.033 Uiso 1 1 calc R . .
C3'B C 0.9180(5) 0.4288(4) 0.6536(6) 0.030(2) Uani 1 1 d . . .
H3'B H 0.8779 0.4318 0.5989 0.036 Uiso 1 1 calc R . .
C4'B C 0.9810(5) 0.4079(5) 0.6498(7) 0.038(3) Uani 1 1 d . . .
H4'B H 0.9872 0.3699 0.6631 0.046 Uiso 1 1 calc R . .
C5'B C 0.9804(8) 0.4172(6) 0.5728(10) 0.062(4) Uani 1 1 d . . .
H5'C H 1.0234 0.4050 0.5772 0.074 Uiso 1 1 calc R . .
H5'D H 0.9434 0.3969 0.5298 0.074 Uiso 1 1 calc R . .
O1'B O 1.0393(4) 0.4381(3) 0.7126(6) 0.056(2) Uani 1 1 d . . .
O2'B O 0.9063(3) 0.4973(3) 0.7393(4) 0.0302(15) Uani 1 1 d . . .
O3'B O 0.9033(3) 0.3972(3) 0.7069(4) 0.0330(16) Uani 1 1 d . . .
O5'B O 0.9711(6) 0.4732(4) 0.5511(7) 0.080(3) Uani 1 1 d . . .
H5'L H 0.9861 0.4795 0.5197 0.120 Uiso 1 1 calc R . .
C2B C 1.0971(4) 0.5365(4) 0.8567(7) 0.033(2) Uani 1 1 d . . .
O2B O 1.0905(3) 0.5105(3) 0.9126(4) 0.0337(16) Uani 1 1 d . . .
C4B C 1.1499(4) 0.6032(4) 0.8228(7) 0.029(2) Uani 1 1 d . . .
C5B C 1.1172(5) 0.5876(5) 0.7406(7) 0.040(3) Uani 1 1 d . . .
H5BA H 1.1261 0.6046 0.7025 0.048 Uiso 1 1 calc R . .
C6B C 1.0723(5) 0.5470(4) 0.7188(6) 0.032(2) Uani 1 1 d . . .
H6BA H 1.0486 0.5366 0.6642 0.039 Uiso 1 1 calc R . .
N1B N 1.0607(3) 0.5208(3) 0.7746(5) 0.0315(19) Uani 1 1 d . . .
N3B N 1.1385(3) 0.5791(3) 0.8786(5) 0.0261(17) Uani 1 1 d . . .
N4B N 1.1955(4) 0.6444(4) 0.8478(6) 0.036(2) Uani 1 1 d . . .
H4BA H 1.2159 0.6541 0.8983 0.043 Uiso 1 1 calc R . .
H4BB H 1.2038 0.6606 0.8131 0.043 Uiso 1 1 calc R . .
C1'C C 0.9542(4) 0.6876(4) 1.0563(6) 0.025(2) Uani 1 1 d . . .
H1'C H 0.9740 0.6673 1.0281 0.029 Uiso 1 1 calc R . .
C2'C C 0.8746(4) 0.6821(4) 1.0078(6) 0.0226(19) Uani 1 1 d . . .
H2'C H 0.8548 0.6892 1.0436 0.027 Uiso 1 1 calc R . .
C3'C C 0.8542(4) 0.7262(4) 0.9427(6) 0.0232(19) Uani 1 1 d . . .
H3'C H 0.8079 0.7399 0.9249 0.028 Uiso 1 1 calc R . .
C4'C C 0.9088(4) 0.7684(4) 0.9854(6) 0.0238(19) Uani 1 1 d . . .
H4'C H 0.9227 0.7830 0.9470 0.029 Uiso 1 1 calc R . .
C5'C C 0.8871(5) 0.8139(4) 1.0226(7) 0.035(2) Uani 1 1 d . . .
H5'E H 0.9255 0.8377 1.0528 0.042 Uiso 1 1 calc R . .
H5'F H 0.8499 0.8340 0.9796 0.042 Uiso 1 1 calc R . .
O1'C O 0.9674(3) 0.7423(3) 1.0527(4) 0.0280(15) Uani 1 1 d . . .
O2'C O 0.8550(3) 0.6326(2) 0.9725(4) 0.0224(13) Uani 1 1 d . . .
O3'C O 0.8606(3) 0.7029(3) 0.8749(4) 0.0284(15) Uani 1 1 d . . .
O5'C O 0.8648(4) 0.7914(3) 1.0767(5) 0.0391(18) Uani 1 1 d . . .
H5'M H 0.8268 0.7778 1.0496 0.059 Uiso 1 1 calc R . .
C2C C 1.0326(4) 0.6295(4) 1.1631(6) 0.025(2) Uani 1 1 d . . .
O2C O 1.0467(3) 0.6058(3) 1.1166(4) 0.0343(17) Uani 1 1 d . . .
C4C C 1.0545(5) 0.6402(4) 1.3015(7) 0.032(2) Uani 1 1 d . . .
C5C C 1.0070(5) 0.6847(4) 1.2753(6) 0.031(2) Uani 1 1 d . . .
H5CA H 0.9987 0.7036 1.3123 0.038 Uiso 1 1 calc R . .
C6C C 0.9747(5) 0.6979(4) 1.1934(6) 0.031(2) Uani 1 1 d . . .
H6CA H 0.9439 0.7261 1.1755 0.037 Uiso 1 1 calc R . .
N1C N 0.9858(3) 0.6717(3) 1.1385(5) 0.0231(17) Uani 1 1 d . . .
N3C N 1.0650(4) 0.6144(3) 1.2449(5) 0.0273(18) Uani 1 1 d . . .
N4C N 1.0899(4) 0.6278(4) 1.3781(5) 0.041(2) Uani 1 1 d . . .
H4CA H 1.1203 0.6030 1.3932 0.049 Uiso 1 1 calc R . .
H4CB H 1.0831 0.6442 1.4138 0.049 Uiso 1 1 calc R . .
C1'D C 0.6422(4) 0.4915(3) 0.9655(6) 0.023(2) Uani 1 1 d . . .
H1'D H 0.6723 0.4718 1.0155 0.027 Uiso 1 1 calc R . .
C2'D C 0.6867(4) 0.5215(4) 0.9356(6) 0.025(2) Uani 1 1 d . . .
H2'D H 0.6794 0.5079 0.8829 0.030 Uiso 1 1 calc R . .
C3'D C 0.6593(4) 0.5790(4) 0.9282(6) 0.0226(19) Uani 1 1 d . . .
H3'D H 0.6215 0.5851 0.8727 0.027 Uiso 1 1 calc R . .
C4'D C 0.6326(4) 0.5803(4) 0.9889(6) 0.027(2) Uani 1 1 d . . .
H4'D H 0.6714 0.5850 1.0442 0.032 Uiso 1 1 calc R . .
C5'D C 0.5797(5) 0.6213(4) 0.9737(6) 0.033(2) Uani 1 1 d . . .
H5'G H 0.5652 0.6176 1.0146 0.040 Uiso 1 1 calc R . .
H5'H H 0.6005 0.6561 0.9807 0.040 Uiso 1 1 calc R . .
O1'D O 0.6038(3) 0.5279(2) 0.9822(4) 0.0278(15) Uani 1 1 d . . .
O2'D O 0.7574(3) 0.5167(3) 0.9983(4) 0.0249(14) Uani 1 1 d . . .
O3'D O 0.7125(3) 0.6179(2) 0.9480(4) 0.0240(14) Uani 1 1 d . . .
O5'D O 0.5201(3) 0.6188(3) 0.8941(4) 0.0353(17) Uani 1 1 d . . .
H5'N H 0.4940 0.5957 0.8938 0.053 Uiso 1 1 calc R . .
C2D C 0.6254(4) 0.4133(4) 0.8809(7) 0.029(2) Uani 1 1 d . . .
O2D O 0.6897(3) 0.4089(2) 0.9193(4) 0.0256(14) Uani 1 1 d . . .
C4D C 0.5168(4) 0.3832(4) 0.7841(6) 0.033(2) Uani 1 1 d . . .
C5D C 0.4860(4) 0.4233(4) 0.8071(7) 0.035(2) Uani 1 1 d . . .
H5DA H 0.4383 0.4259 0.7816 0.042 Uiso 1 1 calc R . .
C6D C 0.5246(4) 0.4576(4) 0.8649(7) 0.034(2) Uani 1 1 d . . .
H6DA H 0.5043 0.4842 0.8805 0.041 Uiso 1 1 calc R . .
N1D N 0.5950(3) 0.4537(3) 0.9017(5) 0.0240(16) Uani 1 1 d . . .
N3D N 0.5867(3) 0.3778(3) 0.8239(5) 0.0240(16) Uani 1 1 d . . .
N4D N 0.4813(4) 0.3460(4) 0.7263(6) 0.039(2) Uani 1 1 d . . .
H4DA H 0.5029 0.3212 0.7167 0.047 Uiso 1 1 calc R . .
H4DB H 0.4371 0.3473 0.6993 0.047 Uiso 1 1 calc R . .
C1'E C 0.7094(5) 0.3677(5) 0.6334(8) 0.042(3) Uani 1 1 d . . .
H1'E H 0.7506 0.3558 0.6317 0.050 Uiso 1 1 calc R . .
C2'E C 0.7312(4) 0.3923(4) 0.7200(6) 0.028(2) Uani 1 1 d . . .
H2'E H 0.7162 0.4293 0.7158 0.034 Uiso 1 1 calc R . .
C3'E C 0.6940(5) 0.3558(4) 0.7528(7) 0.035(3) Uani 1 1 d . . .
H3'E H 0.6491 0.3708 0.7396 0.043 Uiso 1 1 calc R . .
C4'E C 0.6847(5) 0.3050(4) 0.7049(7) 0.038(3) Uani 1 1 d . . .
H4'E H 0.7288 0.2863 0.7282 0.045 Uiso 1 1 calc R . .
C5'E C 0.6296(5) 0.2669(5) 0.7018(8) 0.046(3) Uani 1 1 d . . .
H5'I H 0.6268 0.2361 0.6691 0.055 Uiso 1 1 calc R . .
H5'J H 0.6430 0.2548 0.7567 0.055 Uiso 1 1 calc R . .
O1'E O 0.6667(4) 0.3227(3) 0.6237(5) 0.047(2) Uani 1 1 d . . .
O2'E O 0.8039(3) 0.3875(3) 0.7677(4) 0.0273(15) Uani 1 1 d . . .
O3'E O 0.7344(3) 0.3470(3) 0.8394(4) 0.0313(15) Uani 1 1 d . . .
O5'E O 0.5628(4) 0.2919(4) 0.6673(6) 0.060(3) Uani 1 1 d . . .
H5'O H 0.5422 0.2873 0.6176 0.090 Uiso 1 1 calc R . .
C2E C 0.7063(5) 0.4467(5) 0.5587(7) 0.043(3) Uani 1 1 d . . .
O2E O 0.7653(3) 0.4559(3) 0.6131(4) 0.0409(18) Uani 1 1 d . . .
C4E C 0.6091(6) 0.4696(7) 0.4364(8) 0.064(4) Uani 1 1 d . . .
C5E C 0.5709(7) 0.4268(6) 0.4469(10) 0.073(5) Uani 1 1 d . . .
H5EA H 0.5245 0.4220 0.4099 0.087 Uiso 1 1 calc R . .
C6E C 0.6020(5) 0.3957(5) 0.5080(8) 0.051(3) Uani 1 1 d . . .
H6EA H 0.5786 0.3670 0.5142 0.061 Uiso 1 1 calc R . .
N1E N 0.6707(4) 0.4043(4) 0.5654(5) 0.039(2) Uani 1 1 d . . .
N3E N 0.6753(5) 0.4781(5) 0.4936(6) 0.052(3) Uani 1 1 d . . .
N4E N 0.5819(6) 0.5014(6) 0.3703(8) 0.082(4) Uani 1 1 d . . .
H4EA H 0.6065 0.5261 0.3656 0.099 Uiso 1 1 calc R . .
H4EB H 0.5400 0.4971 0.3328 0.099 Uiso 1 1 calc R . .
C1'F C 0.6979(5) 0.6644(5) 0.6649(7) 0.036(2) Uani 1 1 d . . .
H1'F H 0.7301 0.6925 0.6976 0.043 Uiso 1 1 calc R . .
C2'F C 0.7363(5) 0.6093(4) 0.6889(6) 0.033(2) Uani 1 1 d . . .
H2'F H 0.7145 0.5847 0.7100 0.039 Uiso 1 1 calc R . .
C3'F C 0.7280(5) 0.5905(5) 0.6071(6) 0.038(3) Uani 1 1 d . . .
H3'F H 0.6866 0.5687 0.5784 0.046 Uiso 1 1 calc R . .
C4'F C 0.7191(6) 0.6419(6) 0.5628(7) 0.061(4) Uani 1 1 d D . .
H4'F H 0.7642 0.6590 0.5873 0.073 Uiso 1 1 calc R . .
O1'F O 0.6768(4) 0.6734(4) 0.5832(5) 0.046(2) Uani 1 1 d . . .
O2'F O 0.8079(3) 0.6174(3) 0.7475(4) 0.0235(14) Uani 1 1 d . . .
O3'F O 0.7875(3) 0.5615(3) 0.6158(4) 0.0390(18) Uani 1 1 d . . .
C5'F C 0.6915(15) 0.6413(11) 0.4710(16) 0.148(10) Uiso 1 1 d D . .
O5'F O 0.6508(7) 0.6753(6) 0.4223(9) 0.038(3) Uiso 0.50 1 d PD . .
O5F' O 0.6360(11) 0.6149(9) 0.4323(13) 0.077(6) Uiso 0.50 1 d PD . .
C2F C 0.6519(4) 0.6595(4) 0.7567(6) 0.025(2) Uani 1 1 d . . .
O2F O 0.7123(3) 0.6549(3) 0.8148(4) 0.0265(14) Uani 1 1 d . . .
C4F C 0.5331(5) 0.6655(4) 0.7117(6) 0.033(2) Uani 1 1 d . . .
C5F C 0.5200(5) 0.6772(6) 0.6300(7) 0.052(3) Uani 1 1 d . . .
H5FA H 0.4765 0.6866 0.5887 0.063 Uiso 1 1 calc R . .
C6F C 0.5737(5) 0.6738(5) 0.6166(7) 0.043(3) Uani 1 1 d . . .
H6FA H 0.5666 0.6772 0.5635 0.051 Uiso 1 1 calc R . .
N1F N 0.6385(4) 0.6654(4) 0.6792(5) 0.034(2) Uani 1 1 d . . .
N3F N 0.5983(4) 0.6605(3) 0.7739(5) 0.0316(19) Uani 1 1 d . . .
N4F N 0.4828(4) 0.6625(4) 0.7305(6) 0.042(2) Uani 1 1 d . . .
H4FA H 0.4923 0.6577 0.7804 0.050 Uiso 1 1 calc R . .
H4FB H 0.4407 0.6655 0.6927 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.60111(10) 0.50760(10) 0.69186(15) 0.0358(6) Uani 1 1 d D . .
O4 O 0.6722(2) 0.5135(3) 0.7501(4) 0.052(2) Uani 1 1 d D . .
O5A O 0.5612(7) 0.5325(8) 0.7228(10) 0.097(10) Uiso 0.40 1 d PD . .
O6A O 0.5837(7) 0.4528(3) 0.6784(10) 0.056(6) Uiso 0.40 1 d PD . .
O7A O 0.5877(8) 0.5314(7) 0.6168(6) 0.083(8) Uiso 0.40 1 d PD . .
O5 O 0.5650(5) 0.4973(5) 0.7360(6) 0.062(4) Uiso 0.60 1 d PD . .
O6 O 0.5902(6) 0.4649(4) 0.6377(7) 0.065(4) Uiso 0.60 1 d PD . .
O7 O 0.5764(6) 0.5556(3) 0.6475(7) 0.062(4) Uiso 0.60 1 d PD . .
Cl2 Cl 0.69695(17) 0.41608(15) 0.1755(2) 0.0698(10) Uani 1 1 d D . .
O8 O 0.7437(4) 0.4526(3) 0.1715(6) 0.070(3) Uani 1 1 d D . .
O9 O 0.7208(5) 0.3636(2) 0.1750(7) 0.094(4) Uani 1 1 d D . .
O10 O 0.6914(5) 0.4245(5) 0.2469(4) 0.098(4) Uani 1 1 d D . .
O11 O 0.6306(3) 0.4219(4) 0.1055(5) 0.097(4) Uani 1 1 d D . .
Cl3 Cl 0.1966(2) 0.15567(18) 0.2571(3) 0.0929(17) Uani 1 1 d D . .
O12 O 0.1659(4) 0.1478(4) 0.1712(4) 0.070(3) Uiso 1 1 d D . .
O13 O 0.2676(3) 0.1660(5) 0.2893(7) 0.122(5) Uiso 1 1 d D . .
O14 O 0.1661(6) 0.1997(4) 0.2749(7) 0.110(4) Uiso 1 1 d D . .
O15 O 0.1842(7) 0.1091(4) 0.2912(8) 0.151(6) Uiso 1 1 d D . .
Cl4 Cl 0.5000 0.1355(2) 0.5000 0.0618(12) Uani 1 2 d SD . .
O16 O 0.5089(10) 0.1723(6) 0.4485(11) 0.062(5) Uiso 0.50 1 d PD . .
O17 O 0.5337(13) 0.0870(5) 0.5028(17) 0.117(9) Uiso 0.50 1 d PD . .
O16A O 0.4779(9) 0.1563(8) 0.4205(6) 0.065(5) Uiso 0.50 1 d PD . .
O17A O 0.5729(3) 0.1311(13) 0.5421(13) 0.122(10) Uiso 0.50 1 d PD . .
Cl5 Cl 0.33195(19) 0.26979(16) 0.5657(2) 0.086(3) Uani 0.50 1 d PD . .
O18 O 0.2940 0.2425 0.4906 0.258 Uiso 0.50 1 d PD . .
O19 O 0.3981 0.2832 0.5801 0.157 Uiso 0.50 1 d PD . .
O20 O 0.3363 0.2371 0.6310 0.073 Uiso 0.50 1 d PD . .
O21 O 0.2924 0.3149 0.5663 0.030 Uiso 0.50 1 d PD . .
O1W O 0.9820(6) 0.5022(6) 0.9040(8) 0.034(3) Uiso 0.50 1 d P . .
O1WA O 0.9753(10) 0.5049(10) 0.9728(12) 0.079(6) Uiso 0.50 1 d P . .
O2W O 0.5000 0.2739(7) 0.5000 0.084(5) Uiso 1 2 d S . .
O3W O 0.4245(4) 0.5426(3) 0.8783(5) 0.051(2) Uiso 1 1 d . . .
O4W O 0.2558(3) 0.7366(3) 0.9548(4) 0.0349(16) Uiso 1 1 d . . .
O5W O 0.5567(11) 0.5796(9) 0.4975(14) 0.079(6) Uiso 0.50 1 d P . .
O6W O 0.8640(6) 0.2987(5) 0.6494(8) 0.031(3) Uiso 0.50 1 d P . .
O7W O 0.8090(6) 0.7727(5) 0.7613(8) 0.030(3) Uiso 0.50 1 d P . .
O8W O 0.7549(8) 0.5141(7) 0.5101(10) 0.054(4) Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2'D Cu1 O2'A 179.1(3) . . ?
O2'D Cu1 O3'A 99.3(3) . . ?
O2'A Cu1 O3'A 81.6(3) . . ?
O2'D Cu1 O1 101.8(3) . . ?
O2'A Cu1 O1 77.3(3) . . ?
O3'A Cu1 O1 158.9(2) . . ?
O2'D Cu1 Cu2 143.8(2) . . ?
O2'A Cu1 Cu2 35.5(2) . . ?
O3'A Cu1 Cu2 115.47(18) . . ?
O1 Cu1 Cu2 43.84(17) . . ?
O2'A Cu2 O2'E 169.0(3) . . ?
O2'A Cu2 N3A 99.9(3) . 2_757 ?
O2'E Cu2 N3A 91.2(3) . 2_757 ?
O2'A Cu2 O1 76.1(3) . . ?
O2'E Cu2 O1 94.5(3) . . ?
N3A Cu2 O1 149.0(3) 2_757 . ?
O2'A Cu2 O3'E 93.2(3) . . ?
O2'E Cu2 O3'E 82.5(3) . . ?
N3A Cu2 O3'E 111.8(3) 2_757 . ?
O1 Cu2 O3'E 99.1(2) . . ?
O2'A Cu2 Cu1 36.92(19) . . ?
O2'E Cu2 Cu1 132.39(19) . . ?
N3A Cu2 Cu1 135.0(3) 2_757 . ?
O1 Cu2 Cu1 41.16(17) . . ?
O3'E Cu2 Cu1 88.19(18) . . ?
O2'E Cu3 O2'B 176.9(3) . . ?
O2'E Cu3 O3'B 98.7(3) . . ?
O2'B Cu3 O3'B 83.2(3) . . ?
O2'E Cu3 O2 99.4(3) . . ?
O2'B Cu3 O2 78.6(3) . . ?
O3'B Cu3 O2 161.4(2) . . ?
O2'E Cu3 O2E 92.4(3) . . ?
O2'B Cu3 O2E 90.2(3) . . ?
O3'B Cu3 O2E 88.6(3) . . ?
O2 Cu3 O2E 95.2(3) . . ?
O2'E Cu3 Cu4 141.78(19) . . ?
O2'B Cu3 Cu4 37.0(2) . . ?
O3'B Cu3 Cu4 118.70(19) . . ?
O2 Cu3 Cu4 44.53(17) . . ?
O2E Cu3 Cu4 81.4(2) . . ?
O2'B Cu4 O2'F 169.1(3) . . ?
O2'B Cu4 N3C 100.6(3) . 2_757 ?
O2'F Cu4 N3C 90.2(3) . 2_757 ?
O2'B Cu4 O2 76.0(3) . . ?
O2'F Cu4 O2 94.8(2) . . ?
N3C Cu4 O2 150.5(3) 2_757 . ?
O2'B Cu4 O3'F 94.7(3) . . ?
O2'F Cu4 O3'F 81.9(3) . . ?
N3C Cu4 O3'F 105.3(3) 2_757 . ?
O2 Cu4 O3'F 104.2(3) . . ?
O2'B Cu4 Cu3 36.90(18) . . ?
O2'F Cu4 Cu3 132.47(18) . . ?
N3C Cu4 Cu3 136.6(2) 2_757 . ?
O2 Cu4 Cu3 41.88(16) . . ?
O3'F Cu4 Cu3 90.4(2) . . ?
O2'C Cu5 O2'F 176.9(3) . . ?
O2'C Cu5 O3 78.8(3) . . ?
O2'F Cu5 O3 100.0(3) . . ?
O2'C Cu5 O3'C 82.3(3) . . ?
O2'F Cu5 O3'C 98.9(3) . . ?
O3 Cu5 O3'C 161.0(3) . . ?
O2'C Cu5 O2F 92.7(2) . . ?
O2'F Cu5 O2F 90.1(2) . . ?
O3 Cu5 O2F 91.3(2) . . ?
O3'C Cu5 O2F 90.2(2) . . ?
O2'C Cu6 O2'D 168.6(3) . . ?
O2'C Cu6 N3B 100.6(3) . 2_757 ?
O2'D Cu6 N3B 90.7(3) . 2_757 ?
O2'C Cu6 O3 74.7(2) . . ?
O2'D Cu6 O3 94.9(2) . . ?
N3B Cu6 O3 149.4(3) 2_757 . ?
O2'C Cu6 O3'D 94.1(2) . . ?
O2'D Cu6 O3'D 83.0(2) . . ?
N3B Cu6 O3'D 110.2(3) 2_757 . ?
O3 Cu6 O3'D 100.3(2) . . ?
O2 C1 O1 120.5(8) . . ?
O2 C1 O3 119.4(8) . . ?
O1 C1 O3 120.1(7) . . ?
C1 O1 Cu1 130.3(6) . . ?
C1 O1 Cu2 130.1(5) . . ?
Cu1 O1 Cu2 95.0(3) . . ?
C1 O2 Cu3 131.3(6) . . ?
C1 O2 Cu4 131.8(6) . . ?
Cu3 O2 Cu4 93.6(2) . . ?
C1 O3 Cu5 131.4(5) . . ?
C1 O3 Cu6 130.9(5) . . ?
Cu5 O3 Cu6 94.3(3) . . ?
O1'A C1'A N1A 109.1(8) . . ?
O1'A C1'A C2'A 107.2(7) . . ?
N1A C1'A C2'A 117.4(9) . . ?
O2'A C2'A C1'A 113.6(7) . . ?
O2'A C2'A C3'A 112.4(7) . . ?
C1'A C2'A C3'A 101.3(8) . . ?
O3'A C3'A C4'A 111.9(8) . . ?
O3'A C3'A C2'A 105.9(7) . . ?
C4'A C3'A C2'A 103.7(7) . . ?
O1'A C4'A C3'A 107.2(7) . . ?
O1'A C4'A C5'A 108.3(8) . . ?
C3'A C4'A C5'A 114.5(9) . . ?
O5'A C5'A C4'A 110.5(9) . . ?
C1'A O1'A C4'A 109.1(7) . . ?
C2'A O2'A Cu2 132.2(6) . . ?
C2'A O2'A Cu1 115.6(5) . . ?
Cu2 O2'A Cu1 107.6(3) . . ?
C3'A O3'A Cu1 110.7(5) . . ?
O2A C2A N3A 120.9(8) . . ?
O2A C2A N1A 122.2(9) . . ?
N3A C2A N1A 116.9(9) . . ?
N4A C4A N3A 118.3(9) . . ?
N4A C4A C5A 121.3(10) . . ?
N3A C4A C5A 120.5(8) . . ?
C6A C5A C4A 118.2(9) . . ?
C5A C6A N1A 120.9(9) . . ?
C6A N1A C2A 121.5(8) . . ?
C6A N1A C1'A 118.1(7) . . ?
C2A N1A C1'A 120.3(8) . . ?
C4A N3A C2A 121.8(8) . . ?
C4A N3A Cu2 130.8(6) . 2_757 ?
C2A N3A Cu2 105.2(6) . 2_757 ?
O1'B C1'B N1B 107.6(7) . . ?
O1'B C1'B C2'B 107.5(8) . . ?
N1B C1'B C2'B 112.4(8) . . ?
O2'B C2'B C1'B 111.8(8) . . ?
O2'B C2'B C3'B 109.8(7) . . ?
C1'B C2'B C3'B 99.2(7) . . ?
O3'B C3'B C4'B 111.4(8) . . ?
O3'B C3'B C2'B 106.5(8) . . ?
C4'B C3'B C2'B 103.9(7) . . ?
C5'B C4'B O1'B 106.7(10) . . ?
C5'B C4'B C3'B 115.0(10) . . ?
O1'B C4'B C3'B 104.9(8) . . ?
O5'B C5'B C4'B 111.3(11) . . ?
C1'B O1'B C4'B 110.6(7) . . ?
C2'B O2'B Cu3 116.4(6) . . ?
C2'B O2'B Cu4 130.3(6) . . ?
Cu3 O2'B Cu4 106.1(3) . . ?
C3'B O3'B Cu3 109.1(6) . . ?
O2B C2B N3B 119.1(10) . . ?
O2B C2B N1B 120.6(9) . . ?
N3B C2B N1B 120.2(9) . . ?
N3B C4B N4B 118.0(9) . . ?
N3B C4B C5B 122.5(9) . . ?
N4B C4B C5B 119.5(10) . . ?
C6B C5B C4B 117.2(10) . . ?
C5B C6B N1B 121.7(10) . . ?
C6B N1B C2B 118.8(8) . . ?
C6B N1B C1'B 122.1(9) . . ?
C2B N1B C1'B 118.7(8) . . ?
C4B N3B C2B 119.3(9) . . ?
C4B N3B Cu6 134.5(6) . 2_757 ?
C2B N3B Cu6 103.7(7) . 2_757 ?
N1C C1'C O1'C 109.0(7) . . ?
N1C C1'C C2'C 115.8(7) . . ?
O1'C C1'C C2'C 105.3(7) . . ?
O2'C C2'C C3'C 111.6(7) . . ?
O2'C C2'C C1'C 111.5(7) . . ?
C3'C C2'C C1'C 102.1(7) . . ?
O3'C C3'C C4'C 110.3(7) . . ?
O3'C C3'C C2'C 106.2(7) . . ?
C4'C C3'C C2'C 103.6(7) . . ?
O1'C C4'C C3'C 106.9(7) . . ?
O1'C C4'C C5'C 107.0(8) . . ?
C3'C C4'C C5'C 114.3(7) . . ?
O5'C C5'C C4'C 108.5(8) . . ?
C1'C O1'C C4'C 111.1(6) . . ?
C2'C O2'C Cu6 129.7(5) . . ?
C2'C O2'C Cu5 117.4(5) . . ?
Cu6 O2'C Cu5 107.0(3) . . ?
C3'C O3'C Cu5 109.6(5) . . ?
O2C C2C N3C 118.4(8) . . ?
O2C C2C N1C 123.3(9) . . ?
N3C C2C N1C 118.3(8) . . ?
N4C C4C N3C 120.3(9) . . ?
N4C C4C C5C 120.9(10) . . ?
N3C C4C C5C 118.6(9) . . ?
C6C C5C C4C 117.5(9) . . ?
N1C C6C C5C 122.8(9) . . ?
C6C N1C C2C 120.5(8) . . ?
C6C N1C C1'C 121.1(8) . . ?
C2C N1C C1'C 118.3(8) . . ?
C4C N3C C2C 122.3(8) . . ?
C4C N3C Cu4 132.1(7) . 2_757 ?
C2C N3C Cu4 104.6(6) . 2_757 ?
O1'D C1'D N1D 109.4(6) . . ?
O1'D C1'D C2'D 109.3(7) . . ?
N1D C1'D C2'D 110.4(7) . . ?
O2'D C2'D C3'D 112.2(7) . . ?
O2'D C2'D C1'D 107.7(7) . . ?
C3'D C2'D C1'D 101.3(6) . . ?
O3'D C3'D C4'D 111.4(7) . . ?
O3'D C3'D C2'D 112.0(6) . . ?
C4'D C3'D C2'D 103.5(7) . . ?
O1'D C4'D C5'D 109.9(7) . . ?
O1'D C4'D C3'D 103.5(7) . . ?
C5'D C4'D C3'D 115.8(8) . . ?
O5'D C5'D C4'D 114.6(8) . . ?
C1'D O1'D C4'D 109.1(6) . . ?
C2'D O2'D Cu1 115.5(5) . . ?
C2'D O2'D Cu6 111.3(5) . . ?
Cu1 O2'D Cu6 107.5(3) . . ?
C3'D O3'D Cu6 108.2(5) . . ?
O2D C2D N3D 120.7(8) . . ?
O2D C2D N1D 118.9(8) . . ?
N3D C2D N1D 120.3(7) . . ?
N4D C4D N3D 115.6(9) . . ?
N4D C4D C5D 124.0(8) . . ?
N3D C4D C5D 120.3(9) . . ?
C6D C5D C4D 120.0(8) . . ?
C5D C6D N1D 119.5(9) . . ?
C6D N1D C2D 120.6(8) . . ?
C6D N1D C1'D 122.9(8) . . ?
C2D N1D C1'D 116.5(6) . . ?
C2D N3D C4D 119.2(8) . . ?
O1'E C1'E N1E 108.2(9) . . ?
O1'E C1'E C2'E 107.1(8) . . ?
N1E C1'E C2'E 113.7(9) . . ?
O2'E C2'E C3'E 111.5(8) . . ?
O2'E C2'E C1'E 107.4(7) . . ?
C3'E C2'E C1'E 102.6(7) . . ?
O3'E C3'E C4'E 111.6(9) . . ?
O3'E C3'E C2'E 112.0(7) . . ?
C4'E C3'E C2'E 102.1(8) . . ?
O1'E C4'E C3'E 104.6(9) . . ?
O1'E C4'E C5'E 110.2(9) . . ?
C3'E C4'E C5'E 115.1(8) . . ?
O5'E C5'E C4'E 112.0(10) . . ?
C1'E O1'E C4'E 106.4(8) . . ?
C2'E O2'E Cu3 114.8(6) . . ?
C2'E O2'E Cu2 112.2(5) . . ?
Cu3 O2'E Cu2 107.8(3) . . ?
C3'E O3'E Cu2 108.2(5) . . ?
O2E C2E N3E 121.1(12) . . ?
O2E C2E N1E 120.1(11) . . ?
N3E C2E N1E 118.7(9) . . ?
C2E O2E Cu3 148.8(8) . . ?
N4E C4E N3E 117.5(15) . . ?
N4E C4E C5E 122.5(13) . . ?
N3E C4E C5E 120.0(13) . . ?
C6E C5E C4E 118.6(12) . . ?
C5E C6E N1E 120.8(13) . . ?
C2E N1E C6E 121.0(10) . . ?
C2E N1E C1'E 116.5(8) . . ?
C6E N1E C1'E 122.4(10) . . ?
C2E N3E C4E 120.7(12) . . ?
O1'F C1'F N1F 110.3(8) . . ?
O1'F C1'F C2'F 107.7(8) . . ?
N1F C1'F C2'F 112.0(9) . . ?
O2'F C2'F C3'F 110.9(7) . . ?
O2'F C2'F C1'F 109.8(8) . . ?
C3'F C2'F C1'F 101.7(8) . . ?
O3'F C3'F C4'F 111.5(9) . . ?
O3'F C3'F C2'F 112.7(8) . . ?
C4'F C3'F C2'F 101.9(9) . . ?
O1'F C4'F C3'F 105.2(9) . . ?
O1'F C4'F C5'F 110.8(13) . . ?
C3'F C4'F C5'F 119.3(15) . . ?
C1'F O1'F C4'F 107.0(8) . . ?
C2'F O2'F Cu4 111.9(6) . . ?
C2'F O2'F Cu5 116.3(5) . . ?
Cu4 O2'F Cu5 107.3(3) . . ?
C3'F O3'F Cu4 107.7(6) . . ?
O5'F C5'F O5F' 78(2) . . ?
O5'F C5'F C4'F 124(2) . . ?
O5F' C5'F C4'F 113(2) . . ?
C5'F O5'F O5F' 51.6(14) . . ?
C5'F O5F' O5'F 50.8(15) . . ?
O2F C2F N1F 121.8(8) . . ?
O2F C2F N3F 118.9(9) . . ?
N1F C2F N3F 119.2(8) . . ?
C2F O2F Cu5 147.5(6) . . ?
N4F C4F N3F 117.2(9) . . ?
N4F C4F C5F 122.0(9) . . ?
N3F C4F C5F 120.6(9) . . ?
C6F C5F C4F 116.6(10) . . ?
C5F C6F N1F 121.2(11) . . ?
C2F N1F C6F 122.2(8) . . ?
C2F N1F C1'F 116.6(8) . . ?
C6F N1F C1'F 121.1(9) . . ?
C4F N3F C2F 119.3(9) . . ?
O6 Cl1 O7 110.3(6) . . ?
O6 Cl1 O7A 74.5(9) . . ?
O7 Cl1 O7A 39.2(8) . . ?
O6 Cl1 O5A 134.7(8) . . ?
O7 Cl1 O5A 73.8(9) . . ?
O7A Cl1 O5A 110.2(7) . . ?
O6 Cl1 O6A 36.7(8) . . ?
O7 Cl1 O6A 136.8(8) . . ?
O7A Cl1 O6A 109.1(6) . . ?
O5A Cl1 O6A 109.2(7) . . ?
O6 Cl1 O4 111.4(5) . . ?
O7 Cl1 O4 109.2(5) . . ?
O7A Cl1 O4 109.5(6) . . ?
O5A Cl1 O4 109.0(6) . . ?
O6A Cl1 O4 109.9(6) . . ?
O6 Cl1 O5 109.1(6) . . ?
O7 Cl1 O5 109.0(6) . . ?
O7A Cl1 O5 137.9(8) . . ?
O5A Cl1 O5 37.3(9) . . ?
O6A Cl1 O5 75.2(8) . . ?
O4 Cl1 O5 107.7(5) . . ?
O5 O5A Cl1 71.8(6) . . ?
O5 O5A O7 121.7(8) . . ?
Cl1 O5A O7 53.0(5) . . ?
O6 O6A Cl1 71.2(5) . . ?
O6 O6A O5 119.6(8) . . ?
Cl1 O6A O5 52.6(4) . . ?
O7 O7A Cl1 70.3(6) . . ?
O7 O7A O6 118.4(8) . . ?
Cl1 O7A O6 52.7(5) . . ?
O5A O5 Cl1 70.9(6) . . ?
O5A O5 O6A 118.4(9) . . ?
Cl1 O5 O6A 52.2(4) . . ?
O6A O6 Cl1 72.1(5) . . ?
O6A O6 O7A 121.7(8) . . ?
Cl1 O6 O7A 52.9(5) . . ?
O7A O7 Cl1 70.5(6) . . ?
O7A O7 O5A 119.9(8) . . ?
Cl1 O7 O5A 53.2(5) . . ?
O10 Cl2 O8 110.8(5) . . ?
O10 Cl2 O9 110.5(6) . . ?
O8 Cl2 O9 108.3(5) . . ?
O10 Cl2 O11 108.9(5) . . ?
O8 Cl2 O11 110.1(5) . . ?
O9 Cl2 O11 108.1(5) . . ?
O13 Cl3 O12 109.3(5) . . ?
O13 Cl3 O14 108.6(6) . . ?
O12 Cl3 O14 110.6(5) . . ?
O13 Cl3 O15 112.3(6) . . ?
O12 Cl3 O15 107.4(6) . . ?
O14 Cl3 O15 108.6(6) . . ?
O16A Cl4 O16A 136.7(18) . 2_656 ?
O16A Cl4 O17 111.8(15) . 2_656 ?
O16A Cl4 O17 105.3(14) 2_656 2_656 ?
O16A Cl4 O17 105.3(14) . . ?
O16A Cl4 O17 111.8(15) 2_656 . ?
O17 Cl4 O17 62(2) 2_656 . ?
O16A Cl4 O16 30.7(9) . . ?
O16A Cl4 O16 112.2(13) 2_656 . ?
O17 Cl4 O16 141.5(15) 2_656 . ?
O17 Cl4 O16 109.9(7) . . ?
O16A Cl4 O16 112.2(13) . 2_656 ?
O16A Cl4 O16 30.7(9) 2_656 2_656 ?
O17 Cl4 O16 109.9(7) 2_656 2_656 ?
O17 Cl4 O16 141.5(15) . 2_656 ?
O16 Cl4 O16 98.4(16) . 2_656 ?
O16A Cl4 O17A 74.1(11) . 2_656 ?
O16A Cl4 O17A 109.3(7) 2_656 2_656 ?
O17 Cl4 O17A 58.3(16) 2_656 2_656 ?
O17 Cl4 O17A 113.3(18) . 2_656 ?
O16 Cl4 O17A 100.0(15) . 2_656 ?
O16 Cl4 O17A 85.8(12) 2_656 2_656 ?
O16A Cl4 O17A 109.3(7) . . ?
O16A Cl4 O17A 74.1(11) 2_656 . ?
O17 Cl4 O17A 113.3(18) 2_656 . ?
O17 Cl4 O17A 58.3(16) . . ?
O16 Cl4 O17A 85.8(12) . . ?
O16 Cl4 O17A 100.0(15) 2_656 . ?
O17A Cl4 O17A 171(3) 2_656 . ?
O16A O16 Cl4 74.6(7) . . ?
O17A O17 Cl4 61.0(8) . . ?
O17A O17 O17 113.6(15) . 2_656 ?
Cl4 O17 O17 59.2(10) . 2_656 ?
O16 O16A Cl4 74.8(7) . . ?
O16 O16A O17A 118.9(15) . 2_656 ?
Cl4 O16A O17A 53.0(6) . 2_656 ?
O17 O17A Cl4 60.8(8) . . ?
O17 O17A O16A 98.2(10) . 2_656 ?
Cl4 O17A O16A 52.9(6) . 2_656 ?
O19 Cl5 O18 111.7(3) . . ?
O19 Cl5 O20 110.2(3) . . ?
O18 Cl5 O20 109.0(3) . . ?
O19 Cl5 O21 113.4(3) . . ?
O18 Cl5 O21 108.5(2) . . ?
O20 Cl5 O21 103.6(2) . . ?
O1WA O1WA O1W 111(3) 2_757 . ?
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 O2'D 1.897(6) . ?
Cu1 O2'A 1.928(6) . ?
Cu1 O3'A 2.019(7) . ?
Cu1 O1 2.021(6) . ?
Cu1 O2B 2.583(6) 2_757 ?
Cu1 O2D 2.485(6) . ?
Cu1 Cu2 3.0598(16) . ?
Cu2 O2'A 1.864(7) . ?
Cu2 O2'E 1.901(7) . ?
Cu2 N3A 2.037(7) 2_757 ?
Cu2 O1 2.128(6) . ?
Cu2 O2A 2.702(8) 2_757 ?
Cu2 O3'E 2.172(6) . ?
Cu3 O2'E 1.889(6) . ?
Cu3 O2'B 1.891(6) . ?
Cu3 O3'B 1.998(7) . ?
Cu3 O2 2.025(6) . ?
Cu3 O2E 2.387(6) . ?
Cu3 O2A 2.605(6) 2_757 ?
Cu3 Cu4 3.0275(16) . ?
Cu4 O2'B 1.898(7) . ?
Cu4 O2'F 1.899(6) . ?
Cu4 N3C 2.001(8) 2_757 ?
Cu4 O2C 2.627(6) 2_757 ?
Cu4 O2 2.127(6) . ?
Cu4 O3'F 2.173(7) . ?
Cu5 O2'C 1.910(6) . ?
Cu5 O2'F 1.920(6) . ?
Cu5 O3 2.001(6) . ?
Cu5 O3'C 2.020(6) . ?
Cu5 O2F 2.430(7) . ?
Cu5 O2C 2.620(7) 2_757 ?
Cu6 O2'C 1.902(6) . ?
Cu6 O2'D 1.923(6) . ?
Cu6 N3B 2.038(8) 2_757 ?
Cu6 O2B 2.611(6) 2_757 ?
Cu6 O3 2.177(6) . ?
Cu6 O3'D 2.186(6) . ?
C1 O2 1.268(10) . ?
C1 O1 1.283(11) . ?
C1 O3 1.300(11) . ?
C1'A O1'A 1.425(13) . ?
C1'A N1A 1.452(11) . ?
C1'A C2'A 1.515(13) . ?
C2'A O2'A 1.390(12) . ?
C2'A C3'A 1.518(12) . ?
C3'A O3'A 1.434(12) . ?
C3'A C4'A 1.513(14) . ?
C4'A O1'A 1.429(10) . ?
C4'A C5'A 1.520(14) . ?
C5'A O5'A 1.431(13) . ?
C2A O2A 1.251(13) . ?
C2A N3A 1.366(12) . ?
C2A N1A 1.389(12) . ?
C4A N4A 1.315(12) . ?
C4A N3A 1.349(14) . ?
C4A C5A 1.410(13) . ?
C5A C6A 1.336(13) . ?
C6A N1A 1.374(12) . ?
N3A Cu2 2.037(7) 2_757 ?
C1'B O1'B 1.395(12) . ?
C1'B N1B 1.477(12) . ?
C1'B C2'B 1.523(12) . ?
C2'B O2'B 1.417(10) . ?
C2'B C3'B 1.576(14) . ?
C3'B O3'B 1.432(12) . ?
C3'B C4'B 1.533(13) . ?
C4'B C5'B 1.453(17) . ?
C4'B O1'B 1.469(13) . ?
C5'B O5'B 1.453(16) . ?
C2B O2B 1.300(12) . ?
C2B N3B 1.342(13) . ?
C2B N1B 1.400(14) . ?
C4B N3B 1.333(13) . ?
C4B N4B 1.366(12) . ?
C4B C5B 1.400(16) . ?
C5B C6B 1.346(15) . ?
C6B N1B 1.361(13) . ?
N3B Cu6 2.038(8) 2_757 ?
C1'C N1C 1.403(12) . ?
C1'C O1'C 1.414(11) . ?
C1'C C2'C 1.555(11) . ?
C2'C O2'C 1.377(11) . ?
C2'C C3'C 1.545(13) . ?
C3'C O3'C 1.465(11) . ?
C3'C C4'C 1.515(12) . ?
C4'C O1'C 1.456(11) . ?
C4'C C5'C 1.536(13) . ?
C5'C O5'C 1.441(12) . ?
C2C O2C 1.215(11) . ?
C2C N3C 1.390(13) . ?
C2C N1C 1.398(11) . ?
C4C N4C 1.292(13) . ?
C4C N3C 1.356(13) . ?
C4C C5C 1.452(13) . ?
C5C C6C 1.378(15) . ?
C6C N1C 1.341(12) . ?
N3C Cu4 2.001(8) 2_757 ?
C1'D O1'D 1.389(10) . ?
C1'D N1D 1.487(11) . ?
C1'D C2'D 1.550(12) . ?
C2'D O2'D 1.439(10) . ?
C2'D C3'D 1.549(12) . ?
C3'D O3'D 1.441(10) . ?
C3'D C4'D 1.517(13) . ?
C4'D O1'D 1.444(11) . ?
C4'D C5'D 1.486(13) . ?
C5'D O5'D 1.434(12) . ?
C2D O2D 1.256(10) . ?
C2D N3D 1.336(12) . ?
C2D N1D 1.377(12) . ?
C4D N4D 1.356(13) . ?
C4D N3D 1.368(11) . ?
C4D C5D 1.400(14) . ?
C5D C6D 1.322(14) . ?
C6D N1D 1.377(10) . ?
C1'E O1'E 1.433(12) . ?
C1'E N1E 1.463(16) . ?
C1'E C2'E 1.573(15) . ?
C2'E O2'E 1.424(10) . ?
C2'E C3'E 1.550(13) . ?
C3'E O3'E 1.436(13) . ?
C3'E C4'E 1.515(15) . ?
C4'E O1'E 1.438(14) . ?
C4'E C5'E 1.538(13) . ?
C5'E O5'E 1.445(14) . ?
C2E O2E 1.229(12) . ?
C2E N3E 1.329(16) . ?
C2E N1E 1.373(15) . ?
C4E N4E 1.345(19) . ?
C4E N3E 1.352(16) . ?
C4E C5E 1.44(2) . ?
C5E C6E 1.27(2) . ?
C6E N1E 1.393(12) . ?
C1'F O1'F 1.381(13) . ?
C1'F N1F 1.472(11) . ?
C1'F C2'F 1.576(15) . ?
C2'F O2'F 1.443(10) . ?
C2'F C3'F 1.524(14) . ?
C3'F O3'F 1.450(11) . ?
C3'F C4'F 1.495(19) . ?
C4'F O1'F 1.417(13) . ?
C4'F C5'F 1.52(3) . ?
C5'F O5'F 1.26(3) . ?
C5'F O5F' 1.27(3) . ?
O5'F O5F' 1.59(3) . ?
C2F O2F 1.258(11) . ?
C2F N1F 1.337(13) . ?
C2F N3F 1.378(12) . ?
C4F N4F 1.330(12) . ?
C4F N3F 1.354(12) . ?
C4F C5F 1.440(16) . ?
C5F C6F 1.337(15) . ?
C6F N1F 1.362(13) . ?
Cl1 O6 1.415(4) . ?
Cl1 O7 1.417(4) . ?
Cl1 O7A 1.419(5) . ?
Cl1 O5A 1.420(5) . ?
Cl1 O6A 1.422(5) . ?
Cl1 O4 1.426(4) . ?
Cl1 O5 1.428(4) . ?
O5A O5 0.91(2) . ?
O5A O7 1.703(18) . ?
O6A O6 0.894(18) . ?
O6A O5 1.740(16) . ?
O7A O7 0.95(2) . ?
O7A O6 1.714(17) . ?
Cl2 O10 1.415(4) . ?
Cl2 O8 1.417(4) . ?
Cl2 O9 1.425(4) . ?
Cl2 O11 1.427(4) . ?
Cl3 O13 1.415(4) . ?
Cl3 O12 1.421(4) . ?
Cl3 O14 1.421(4) . ?
Cl3 O15 1.424(5) . ?
Cl4 O16A 1.419(5) . ?
Cl4 O16A 1.419(5) 2_656 ?
Cl4 O17 1.419(5) 2_656 ?
Cl4 O17 1.419(5) . ?
Cl4 O16 1.420(5) . ?
Cl4 O16 1.420(5) 2_656 ?
Cl4 O17A 1.422(5) 2_656 ?
Cl4 O17A 1.422(5) . ?
O16 O16A 0.75(2) . ?
O17 O17A 1.38(3) . ?
O17 O17 1.45(4) 2_656 ?
O16A O17A 1.71(2) 2_656 ?
O17A O16A 1.71(2) 2_656 ?
Cl5 O19 1.404(4) . ?
Cl5 O18 1.416(4) . ?
Cl5 O20 1.435(4) . ?
Cl5 O21 1.440(4) . ?
O1W O1WA 1.37(3) . ?
O1WA O1WA 1.08(4) 2_757 ?
