#------------------------------------------------------------------------------
#$Date: 2017-09-25 02:31:02 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/74/4327437.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_4327437
loop_
_publ_author_name
'Gian Luca Abbati'
'Andrea Cornia'
'Andrea Caneschi'
'Antonio Costantino Fabretti'
'Cecilia Mortalò'
_publ_contact_author_address
;     Universitá di Modena and Reggio Emilia
      Dipartimento di Chimica 
      Via G. Campi, 183
      I-41100, Modena
      Italy
;
_publ_contact_author_email       'abbati@unimore.it, acornia@unimore.it'
_publ_contact_author_name        'Abbati, Gian Luca - Cornia, Andrea'
_publ_contact_author_phone       '++39 059 2055030, ++39 059 2055032'
_publ_section_title
;
 Self-Assembly of High-Nuclearity Metal Clusters: Programmed Expansion of
 a Metallasiloxane Cage to an Octacopper(II) Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4540
_journal_page_last               4542
_journal_paper_doi               10.1021/ic049898+
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
;
 (C102 H136 Cu8 N10 O28 Si12 2+), 2(Cl1 O4 1-), (C1 H4 O1)
;
_chemical_formula_sum            'C103 H140 Cl2 Cu8 N10 O37 Si12'
_chemical_formula_weight         3026.56
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.7658(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.8490(3)
_cell_length_b                   22.2966(4)
_cell_length_c                   17.2508(3)
_cell_measurement_reflns_used    380
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71069
_cell_volume                     6458.3(2)
_computing_cell_refinement       'SAINT (Siemens Inc., 1995)'
_computing_data_collection       'SMART (Siemens Inc., 1993)'
_computing_data_reduction        'SAINT (Siemens Inc., 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SIEMENS/SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_wavelength_id  1
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85127
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.6101
_exptl_absorpt_correction_T_min  0.4027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens Inc., 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             3108
_exptl_crystal_id                1
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         18857
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+1.1375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                14299
_reflns_number_total             18857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0498982Bsi20040126_112043.cif
_cod_data_source_block           cu8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4327437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.151235(14) -0.041306(10) 0.497153(13) 0.01737(5) Uani 1 1 d . . .
Cu2 Cu 0.071676(14) 0.008959(10) 0.358646(13) 0.01826(6) Uani 1 1 d . . .
Cu3 Cu -0.088516(14) 0.053759(10) 0.354386(13) 0.01810(5) Uani 1 1 d . . .
O1 O 0.15886(8) 0.03257(6) 0.43601(8) 0.0193(3) Uani 1 1 d . B .
O2 O 0.10453(8) -0.07088(6) 0.39668(8) 0.0192(3) Uani 1 1 d . . .
O3 O 0.01953(8) 0.08681(6) 0.35020(8) 0.0205(3) Uani 1 1 d . . .
O4 O -0.03287(8) -0.01465(6) 0.31015(8) 0.0208(3) Uani 1 1 d . . .
O5 O -0.11917(8) 0.10822(6) 0.43853(7) 0.0188(3) Uani 1 1 d . . .
O6 O 0.16920(8) -0.00379(6) 0.59837(8) 0.0203(3) Uani 1 1 d . . .
Si1 Si 0.19315(3) 0.09808(2) 0.46076(3) 0.01890(11) Uani 1 1 d . . .
Si2 Si -0.07293(3) 0.13652(2) 0.62936(3) 0.02152(11) Uani 1 1 d . . .
Si3 Si 0.05302(3) 0.15335(2) 0.36555(3) 0.02116(11) Uani 1 1 d . A .
Si4 Si 0.06603(3) 0.07856(2) 0.72087(3) 0.01975(11) Uani 1 1 d . . .
Si5 Si -0.08571(3) 0.17408(2) 0.46092(3) 0.01824(10) Uani 1 1 d . B .
Si6 Si 0.20388(3) 0.06033(2) 0.62674(3) 0.01934(11) Uani 1 1 d . . .
O7 O 0.13882(8) 0.15046(6) 0.41693(9) 0.0234(3) Uani 1 1 d . A .
O8 O -0.00867(9) 0.19140(6) 0.41410(10) 0.0290(3) Uani 1 1 d . . .
O9 O -0.05851(10) 0.17661(6) 0.55343(9) 0.0317(4) Uani 1 1 d . . .
O10 O 0.01265(8) 0.13261(6) 0.68051(8) 0.0233(3) Uani 1 1 d . . .
O11 O 0.15764(8) 0.08685(6) 0.69838(8) 0.0229(3) Uani 1 1 d . B .
O12 O 0.19200(8) 0.10812(6) 0.55433(8) 0.0218(3) Uani 1 1 d . B .
C1 C 0.29762(12) 0.10902(9) 0.43625(13) 0.0255(4) Uani 1 1 d . B .
C2 C 0.32194(15) 0.09205(13) 0.36398(16) 0.0398(6) Uani 1 1 d . . .
C3 C 0.39919(18) 0.10115(16) 0.3445(2) 0.0542(8) Uani 1 1 d . B .
C4 C 0.45300(18) 0.12909(16) 0.3969(2) 0.0627(9) Uani 1 1 d . . .
C5 C 0.43172(18) 0.14586(17) 0.4688(2) 0.0639(10) Uani 1 1 d . B .
C6 C 0.35429(15) 0.13591(13) 0.48830(19) 0.0452(7) Uani 1 1 d . . .
C7A C -0.1336(4) 0.1857(3) 0.6827(5) 0.0237(13) Uani 0.50 1 d P . .
C8A C -0.1687(3) 0.1613(2) 0.7456(4) 0.0381(11) Uani 0.50 1 d PD B .
C9A C -0.2111(5) 0.1979(3) 0.7938(4) 0.0539(16) Uani 0.50 1 d PD . .
C10A C -0.2169(6) 0.2572(6) 0.7815(7) 0.055(2) Uani 0.50 1 d PD B .
C11A C -0.1843(4) 0.2830(3) 0.7177(4) 0.0520(15) Uani 0.50 1 d PD . .
C12A C -0.1427(3) 0.2465(2) 0.6688(3) 0.0369(11) Uani 0.50 1 d PD B .
C7B C -0.1496(4) 0.1676(3) 0.6958(4) 0.0241(13) Uani 0.50 1 d P B .
C8B C -0.2157(4) 0.1358(3) 0.7156(4) 0.0497(14) Uani 0.50 1 d PD B .
C9B C -0.2710(4) 0.1593(3) 0.7631(4) 0.0607(18) Uani 0.50 1 d PD B .
C10B C -0.2578(5) 0.2153(4) 0.7960(4) 0.0581(19) Uani 0.50 1 d PD B .
C11B C -0.1893(7) 0.2474(7) 0.7810(10) 0.074(4) Uani 0.50 1 d PD B .
C12B C -0.1372(4) 0.2230(3) 0.7313(5) 0.0557(17) Uani 0.50 1 d PD B .
C13 C 0.06707(13) 0.19413(10) 0.27385(13) 0.0294(5) Uani 1 1 d . . .
C14A C 0.0191(3) 0.2399(2) 0.2426(3) 0.0314(10) Uani 0.50 1 d PD A 1
H14A H -0.0234 0.2527 0.2706 0.038 Uiso 0.50 1 calc PRD A 1
C15A C 0.0298(4) 0.2682(3) 0.1722(3) 0.0397(13) Uani 0.50 1 d PD A 1
H15A H -0.0018 0.3012 0.1551 0.048 Uiso 0.50 1 calc PRD A 1
C16A C 0.0905(13) 0.2457(7) 0.1267(10) 0.041(3) Uani 0.50 1 d PD A 1
H16A H 0.1005 0.2653 0.0803 0.049 Uiso 0.50 1 calc PRD A 1
C17A C 0.1321(7) 0.1984(7) 0.1485(8) 0.035(2) Uani 0.50 1 d PD A 1
H17A H 0.1686 0.1825 0.1155 0.042 Uiso 0.50 1 calc PRD A 1
C18A C 0.1231(5) 0.1709(6) 0.2207(9) 0.031(2) Uani 0.50 1 d PD A 1
H18A H 0.1538 0.1368 0.2351 0.037 Uiso 0.50 1 calc PRD A 1
C14B C 0.0587(5) 0.2590(3) 0.2729(4) 0.0535(17) Uani 0.50 1 d PD A 2
H14B H 0.0436 0.2801 0.3164 0.064 Uiso 0.50 1 calc PRD A 2
C15B C 0.0742(6) 0.2887(3) 0.2046(4) 0.074(3) Uani 0.50 1 d PD A 2
H15B H 0.0697 0.3307 0.2023 0.089 Uiso 0.50 1 calc PRD A 2
C16B C 0.0951(15) 0.2588(7) 0.1425(10) 0.054(4) Uani 0.50 1 d PD A 2
H16B H 0.0994 0.2783 0.0947 0.064 Uiso 0.50 1 calc PRD A 2
C17B C 0.1104(9) 0.1976(9) 0.1512(10) 0.068(5) Uani 0.50 1 d PD A 2
H17B H 0.1312 0.1764 0.1104 0.082 Uiso 0.50 1 calc PRD A 2
C18B C 0.0958(6) 0.1681(6) 0.2170(9) 0.045(3) Uani 0.50 1 d PD A 2
H18B H 0.1073 0.1269 0.2208 0.055 Uiso 0.50 1 calc PRD A 2
C19 C 0.06247(12) 0.08609(9) 0.82763(12) 0.0232(4) Uani 1 1 d . . .
C20 C 0.03006(14) 0.13666(11) 0.86067(13) 0.0294(5) Uani 1 1 d . B .
C21 C 0.02437(16) 0.14082(12) 0.94019(15) 0.0378(6) Uani 1 1 d . . .
C22 C 0.05022(16) 0.09374(13) 0.98835(14) 0.0416(6) Uani 1 1 d . B .
C23 C 0.08241(17) 0.04319(13) 0.95738(15) 0.0399(6) Uani 1 1 d . . .
C24 C 0.08897(14) 0.03949(11) 0.87791(13) 0.0309(5) Uani 1 1 d . B .
C25 C -0.15771(12) 0.23611(9) 0.44163(11) 0.0212(4) Uani 1 1 d . . .
C26 C -0.23457(14) 0.23301(11) 0.46638(14) 0.0340(5) Uani 1 1 d . B .
C27 C -0.28519(17) 0.28206(13) 0.45921(18) 0.0470(7) Uani 1 1 d . . .
C28 C -0.26003(19) 0.33502(13) 0.42818(18) 0.0517(8) Uani 1 1 d . B .
C29 C -0.18520(18) 0.33930(11) 0.40362(17) 0.0445(6) Uani 1 1 d . . .
C30 C -0.13392(15) 0.29028(10) 0.41063(14) 0.0321(5) Uani 1 1 d . B .
C31 C 0.31143(13) 0.05691(10) 0.65864(13) 0.0282(4) Uani 1 1 d . B .
C32 C 0.34755(14) 0.09659(11) 0.71267(15) 0.0337(5) Uani 1 1 d . . .
C33 C 0.42915(16) 0.09625(14) 0.73043(18) 0.0467(7) Uani 1 1 d . B .
C34 C 0.47627(17) 0.05711(17) 0.6942(2) 0.0554(8) Uani 1 1 d . . .
C35 C 0.44244(19) 0.01723(19) 0.6415(2) 0.0682(11) Uani 1 1 d . B .
C36 C 0.36064(17) 0.01670(15) 0.62407(19) 0.0547(8) Uani 1 1 d . . .
H2 H 0.2855(19) 0.0718(14) 0.3276(19) 0.057(9) Uiso 1 1 d . . .
H3 H 0.4160(18) 0.0907(13) 0.2942(18) 0.051(8) Uiso 1 1 d . . .
H4 H 0.511(2) 0.1374(16) 0.390(2) 0.078(11) Uiso 1 1 d . . .
H5 H 0.466(2) 0.1632(15) 0.4992(19) 0.063(10) Uiso 1 1 d . . .
H6 H 0.3416(15) 0.1476(12) 0.5346(16) 0.034(7) Uiso 1 1 d . . .
H8A H -0.157(3) 0.1227(12) 0.757(3) 0.035(14) Uiso 0.50 1 d PD . .
H9A H -0.225(6) 0.178(4) 0.836(3) 0.12(3) Uiso 0.50 1 d PD . .
H10A H -0.242(5) 0.284(3) 0.810(4) 0.10(3) Uiso 0.50 1 d PD . .
H11A H -0.187(4) 0.3230(11) 0.707(4) 0.07(2) Uiso 0.50 1 d PD . .
H12A H -0.118(3) 0.266(2) 0.631(3) 0.048(17) Uiso 0.50 1 d PD . .
H8B H -0.210(8) 0.099(3) 0.694(7) 0.18(5) Uiso 0.50 1 d PD . .
H9B H -0.317(2) 0.143(3) 0.777(4) 0.07(2) Uiso 0.50 1 d PD . .
H10B H -0.297(2) 0.231(2) 0.824(3) 0.041(15) Uiso 0.50 1 d PD . .
H11B H -0.173(6) 0.281(3) 0.806(5) 0.10(3) Uiso 0.50 1 d PD . .
H12B H -0.109(4) 0.246(3) 0.701(4) 0.07(3) Uiso 0.50 1 d PD . .
H20 H 0.0112(14) 0.1642(11) 0.8316(14) 0.022(6) Uiso 1 1 d . . .
H21 H 0.0042(16) 0.1730(13) 0.9607(16) 0.042(8) Uiso 1 1 d . . .
H22 H 0.0416(17) 0.0947(13) 1.0408(18) 0.048(8) Uiso 1 1 d . . .
H23 H 0.0990(16) 0.0138(12) 0.9880(16) 0.041(8) Uiso 1 1 d . . .
H24 H 0.1117(15) 0.0055(11) 0.8555(15) 0.033(7) Uiso 1 1 d . . .
H26 H -0.2516(15) 0.1967(12) 0.4912(15) 0.038(7) Uiso 1 1 d . . .
H27 H -0.337(2) 0.2759(16) 0.478(2) 0.077(11) Uiso 1 1 d . . .
H28 H -0.296(2) 0.3699(17) 0.424(2) 0.082(12) Uiso 1 1 d . . .
H29 H -0.1683(18) 0.3774(14) 0.3879(18) 0.054(9) Uiso 1 1 d . . .
H30 H -0.0822(15) 0.2927(11) 0.3953(14) 0.029(6) Uiso 1 1 d . . .
H32 H 0.3165(15) 0.1233(12) 0.7358(15) 0.034(7) Uiso 1 1 d . . .
H33 H 0.4472(19) 0.1193(14) 0.7688(18) 0.054(9) Uiso 1 1 d . . .
H34 H 0.523(2) 0.0596(15) 0.711(2) 0.069(11) Uiso 1 1 d . . .
H35 H 0.472(2) -0.0098(16) 0.612(2) 0.079(11) Uiso 1 1 d . . .
H36 H 0.338(2) -0.0106(14) 0.587(2) 0.065(10) Uiso 1 1 d . . .
Cu4 Cu -0.291815(17) 0.142563(12) 0.136715(15) 0.02874(7) Uani 1 1 d . . .
N1 N -0.16239(11) 0.08816(9) 0.25430(11) 0.0309(4) Uani 1 1 d . . .
C39 C -0.21030(14) 0.10677(11) 0.20965(13) 0.0314(5) Uani 1 1 d . B .
N2 N -0.37433(16) 0.18197(10) 0.06072(15) 0.0569(7) Uani 1 1 d . . .
N3 N -0.20743(18) 0.17958(12) 0.06199(15) 0.0584(7) Uani 1 1 d . . .
N4 N -0.35389(16) 0.06116(10) 0.10682(16) 0.0528(7) Uani 1 1 d . . .
N5 N -0.33776(14) 0.20127(11) 0.22170(15) 0.0477(6) Uani 1 1 d . . .
C40 C -0.3344(3) 0.20054(17) -0.0096(2) 0.0845(15) Uani 1 1 d . . .
C41 C -0.2538(3) 0.22466(17) 0.0141(2) 0.0744(12) Uani 1 1 d . . .
C42 C -0.1808(4) 0.1309(2) 0.0132(3) 0.0933(18) Uani 1 1 d . . .
C43 C -0.1370(3) 0.2084(2) 0.1020(3) 0.0770(12) Uani 1 1 d . . .
C44 C -0.4381(3) 0.13756(19) 0.0394(4) 0.091(2) Uani 1 1 d . . .
C45 C -0.4025(4) 0.07578(18) 0.0336(3) 0.0893(19) Uani 1 1 d . . .
C46 C -0.3013(3) 0.00998(15) 0.0916(3) 0.0742(13) Uani 1 1 d D . .
C47 C -0.4038(2) 0.04391(19) 0.1687(3) 0.0728(12) Uani 1 1 d . . .
C48 C -0.4069(3) 0.23526(17) 0.0987(3) 0.0765(13) Uani 1 1 d . . .
C49 C -0.4147(2) 0.22207(19) 0.1827(3) 0.0774(13) Uani 1 1 d . . .
C50 C -0.2840(3) 0.25229(17) 0.2378(2) 0.0650(10) Uani 1 1 d . . .
C51 C -0.3488(3) 0.1714(2) 0.2969(3) 0.0713(11) Uani 1 1 d . . .
H40A H -0.3330(18) 0.1662(15) -0.0424(18) 0.054(9) Uiso 1 1 d . . .
H40B H -0.363(2) 0.2284(19) -0.034(2) 0.098(14) Uiso 1 1 d . . .
H41A H -0.223(2) 0.2351(16) -0.034(2) 0.077(11) Uiso 1 1 d . . .
H41B H -0.262(2) 0.2595(17) 0.049(2) 0.077(11) Uiso 1 1 d . . .
H42A H -0.158(2) 0.0986(18) 0.042(2) 0.078(12) Uiso 1 1 d . . .
H42B H -0.151(3) 0.1480(19) -0.021(3) 0.097(15) Uiso 1 1 d . . .
H42C H -0.232(2) 0.1104(18) -0.010(2) 0.076(14) Uiso 1 1 d . . .
H43A H -0.098(3) 0.177(2) 0.135(2) 0.102(14) Uiso 1 1 d . . .
H43B H -0.107(2) 0.2223(18) 0.064(2) 0.090(13) Uiso 1 1 d . . .
H43C H -0.154(2) 0.2425(17) 0.139(2) 0.076(12) Uiso 1 1 d . . .
H44A H -0.469(3) 0.1471(17) 0.002(2) 0.087(13) Uiso 1 1 d . . .
H44B H -0.473(2) 0.1385(16) 0.076(2) 0.057(13) Uiso 1 1 d . . .
H45A H -0.449(3) 0.0484(19) 0.033(3) 0.090(13) Uiso 1 1 d . . .
H45B H -0.387(3) 0.068(2) -0.004(3) 0.11(2) Uiso 1 1 d . . .
H46A H -0.340(3) -0.020(2) 0.074(3) 0.106(15) Uiso 1 1 d . . .
H46B H -0.280(2) 0.0001(15) 0.136(2) 0.062(11) Uiso 1 1 d . . .
H46C H -0.275(3) 0.018(3) 0.048(2) 0.15(3) Uiso 1 1 d D . .
H47A H -0.441(2) 0.0149(17) 0.152(2) 0.075(11) Uiso 1 1 d . . .
H47B H -0.441(2) 0.0739(15) 0.1854(19) 0.056(10) Uiso 1 1 d . . .
H47C H -0.372(2) 0.0381(15) 0.219(2) 0.062(10) Uiso 1 1 d . . .
H48A H -0.371(2) 0.2658(16) 0.099(2) 0.063(11) Uiso 1 1 d . . .
H48B H -0.453(2) 0.2471(16) 0.076(2) 0.075(11) Uiso 1 1 d . . .
H49A H -0.429(2) 0.2553(16) 0.212(2) 0.067(10) Uiso 1 1 d . . .
H49B H -0.454(2) 0.1894(15) 0.1895(19) 0.061(10) Uiso 1 1 d . . .
H50A H -0.304(2) 0.2796(19) 0.275(2) 0.097(14) Uiso 1 1 d . . .
H50B H -0.2689(18) 0.2741(14) 0.1912(19) 0.053(9) Uiso 1 1 d . . .
H50C H -0.227(2) 0.2403(15) 0.2520(19) 0.062(10) Uiso 1 1 d . . .
H51A H -0.378(2) 0.1359(16) 0.2835(19) 0.057(10) Uiso 1 1 d . . .
H51B H -0.371(2) 0.200(2) 0.325(3) 0.098(14) Uiso 1 1 d . . .
H51C H -0.308(3) 0.152(2) 0.321(3) 0.12(2) Uiso 1 1 d . . .
O14 O 0.14381(14) 0.01286(10) 0.25333(11) 0.0369(5) Uani 1 1 d . . .
H14M H 0.172(2) 0.0035(16) 0.252(2) 0.044(12) Uiso 1 1 d . . .
C38 C 0.1076(2) 0.01228(19) 0.17679(16) 0.0519(8) Uani 1 1 d . B .
H38A H 0.1404(19) 0.0304(14) 0.1444(19) 0.055(9) Uiso 1 1 d . . .
H38B H 0.055(2) 0.0297(17) 0.178(2) 0.080(12) Uiso 1 1 d . . .
H39C H 0.104(2) -0.0248(18) 0.161(2) 0.079(13) Uiso 1 1 d . . .
O13A O 0.2843(3) -0.0557(2) 0.4571(3) 0.0503(12) Uani 0.50 1 d P B 1
O13B O 0.2715(3) -0.0866(2) 0.4501(4) 0.0519(13) Uani 0.50 1 d P B 2
C37 C 0.3534(2) -0.0801(2) 0.4464(3) 0.0986(16) Uani 1 1 d . . .
H37A H 0.3835 -0.0534 0.4155 0.148 Uiso 1 1 calc R B 1
H37B H 0.3450 -0.1180 0.4194 0.148 Uiso 1 1 calc R B 1
H37C H 0.3828 -0.0870 0.4964 0.148 Uiso 1 1 calc R B 1
Cl1A Cl 0.32596(10) -0.04474(9) 0.17468(11) 0.0576(4) Uani 0.50 1 d PD . .
O15A O 0.3671(4) -0.0991(3) 0.1677(4) 0.0880(18) Uani 0.50 1 d PD . .
O16A O 0.2611(5) -0.0436(5) 0.1201(4) 0.119(4) Uani 0.50 1 d PD . .
O17A O 0.3870(6) 0.0009(5) 0.1609(7) 0.143(4) Uani 0.50 1 d PD . .
O18A O 0.3009(4) -0.0390(4) 0.2511(4) 0.088(2) Uani 0.50 1 d PD . .
Cl1B Cl 0.34462(12) -0.00103(14) 0.15138(12) 0.0664(6) Uani 0.50 1 d PD . .
O15B O 0.3953(4) -0.0520(4) 0.1415(4) 0.102(2) Uani 0.50 1 d PD . .
O16B O 0.2820(5) -0.0020(6) 0.0925(4) 0.124(4) Uani 0.50 1 d PD . .
O17B O 0.3145(4) -0.0051(3) 0.2269(4) 0.0700(18) Uani 0.50 1 d PD . .
O18B O 0.3911(4) 0.0531(4) 0.1467(4) 0.106(2) Uani 0.50 1 d PD . .
C52 C 0.3451(6) 0.1418(5) 0.1110(6) 0.102(3) Uani 0.50 1 d P . .
O19 O 0.4172(4) 0.1158(3) 0.1304(5) 0.123(3) Uani 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'
Si Si 0.0817 0.0704 '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
O6 Cu1 O2 164.76(6) . .
O6 Cu1 O5 81.28(5) . 3_556
O2 Cu1 O5 97.77(5) . 3_556
O6 Cu1 O1 96.29(6) . .
O2 Cu1 O1 81.17(5) . .
O5 Cu1 O1 166.91(6) 3_556 .
O6 Cu1 O13A 103.60(14) . .
O2 Cu1 O13A 90.95(14) . .
O5 Cu1 O13A 111.43(13) 3_556 .
O1 Cu1 O13A 81.66(13) . .
O6 Cu1 O13B 113.77(15) . .
O2 Cu1 O13B 81.45(15) . .
O5 Cu1 O13B 98.48(12) 3_556 .
O1 Cu1 O13B 94.27(13) . .
O13A Cu1 O13B 17.13(12) . .
O6 Cu1 Cu3 43.74(4) . 3_556
O2 Cu1 Cu3 127.45(4) . 3_556
O5 Cu1 Cu3 44.04(4) 3_556 3_556
O1 Cu1 Cu3 127.33(4) . 3_556
O13A Cu1 Cu3 131.39(13) . 3_556
O13B Cu1 Cu3 129.06(14) . 3_556
O6 Cu1 Cu2 127.54(4) . .
O2 Cu1 Cu2 42.98(4) . .
O5 Cu1 Cu2 129.54(4) 3_556 .
O1 Cu1 Cu2 43.34(4) . .
O13A Cu1 Cu2 101.19(13) . .
O13B Cu1 Cu2 103.07(15) . .
Cu3 Cu1 Cu2 126.946(10) 3_556 .
O6 Cu1 Cu3 108.59(4) . .
O2 Cu1 Cu3 57.33(4) . .
O5 Cu1 Cu3 110.50(4) 3_556 .
O1 Cu1 Cu3 57.93(4) . .
O13A Cu1 Cu3 129.96(13) . .
O13B Cu1 Cu3 131.46(15) . .
Cu3 Cu1 Cu3 97.928(8) 3_556 .
Cu2 Cu1 Cu3 29.019(6) . .
O6 Cu1 Cu1 85.05(4) . 3_556
O2 Cu1 Cu1 79.71(4) . 3_556
O5 Cu1 Cu1 86.83(4) 3_556 3_556
O1 Cu1 Cu1 80.14(4) . 3_556
O13A Cu1 Cu1 160.60(12) . 3_556
O13B Cu1 Cu1 160.95(15) . 3_556
Cu3 Cu1 Cu1 66.418(7) 3_556 3_556
Cu2 Cu1 Cu1 60.528(7) . 3_556
Cu3 Cu1 Cu1 31.510(4) . 3_556
O3 Cu2 O4 79.81(6) . .
O3 Cu2 O2 161.47(6) . .
O4 Cu2 O2 96.77(6) . .
O3 Cu2 O1 96.83(6) . .
O4 Cu2 O1 162.50(6) . .
O2 Cu2 O1 80.93(5) . .
O3 Cu2 O14 100.04(7) . .
O4 Cu2 O14 101.00(7) . .
O2 Cu2 O14 98.48(7) . .
O1 Cu2 O14 96.49(7) . .
O3 Cu2 Cu1 126.00(4) . .
O4 Cu2 Cu1 126.32(4) . .
O2 Cu2 Cu1 42.89(4) . .
O1 Cu2 Cu1 43.16(4) . .
O14 Cu2 Cu1 115.94(6) . .
O3 Cu2 Cu3 43.15(4) . .
O4 Cu2 Cu3 43.34(4) . .
O2 Cu2 Cu3 124.24(4) . .
O1 Cu2 Cu3 124.73(4) . .
O14 Cu2 Cu3 122.04(6) . .
Cu1 Cu2 Cu3 122.011(10) . .
O3 Cu2 Cu2 84.53(4) . 3_556
O4 Cu2 Cu2 85.16(4) . 3_556
O2 Cu2 Cu2 77.02(4) . 3_556
O1 Cu2 Cu2 77.41(4) . 3_556
O14 Cu2 Cu2 172.85(6) . 3_556
Cu1 Cu2 Cu2 57.012(6) . 3_556
Cu3 Cu2 Cu2 64.999(7) . 3_556
O3 Cu3 O4 78.76(6) . .
O3 Cu3 O6 153.05(6) . 3_556
O4 Cu3 O6 95.07(6) . 3_556
O3 Cu3 O5 95.45(6) . .
O4 Cu3 O5 155.67(5) . .
O6 Cu3 O5 79.35(5) 3_556 .
O3 Cu3 N1 107.91(7) . .
O4 Cu3 N1 102.92(6) . .
O6 Cu3 N1 99.04(6) 3_556 .
O5 Cu3 N1 101.35(6) . .
O3 Cu3 Cu1 118.66(4) . 3_556
O4 Cu3 Cu1 119.51(4) . 3_556
O6 Cu3 Cu1 42.44(4) 3_556 3_556
O5 Cu3 Cu1 43.17(4) . 3_556
N1 Cu3 Cu1 120.87(5) . 3_556
O3 Cu3 Cu2 42.46(4) . .
O4 Cu3 Cu2 42.85(4) . .
O6 Cu3 Cu2 117.93(4) 3_556 .
O5 Cu3 Cu2 119.53(4) . .
N1 Cu3 Cu2 127.98(5) . .
Cu1 Cu3 Cu2 111.042(10) 3_556 .
O3 Cu3 Cu1 57.86(4) . .
O4 Cu3 Cu1 58.37(4) . .
O6 Cu3 Cu1 96.44(4) 3_556 .
O5 Cu3 Cu1 98.43(4) . .
N1 Cu3 Cu1 156.79(5) . .
Cu1 Cu3 Cu1 82.072(8) 3_556 .
Cu2 Cu3 Cu1 28.970(6) . .
O3 Cu3 Cu3 77.74(4) . 3_556
O4 Cu3 Cu3 78.46(4) . 3_556
O6 Cu3 Cu3 75.32(4) 3_556 3_556
O5 Cu3 Cu3 77.22(4) . 3_556
N1 Cu3 Cu3 174.32(5) . 3_556
Cu1 Cu3 Cu3 54.434(6) 3_556 3_556
Cu2 Cu3 Cu3 56.608(6) . 3_556
Cu1 Cu3 Cu3 27.638(3) . 3_556
Si1 O1 Cu1 130.83(8) . .
Si1 O1 Cu2 130.56(8) . .
Cu1 O1 Cu2 93.50(6) . .
Si2 O2 Cu1 130.78(8) 3_556 .
Si2 O2 Cu2 130.91(8) 3_556 .
Cu1 O2 Cu2 94.13(6) . .
Si3 O3 Cu2 131.56(8) . .
Si3 O3 Cu3 130.86(8) . .
Cu2 O3 Cu3 94.39(6) . .
Si4 O4 Cu2 131.03(8) 3_556 .
Si4 O4 Cu3 130.56(8) 3_556 .
Cu2 O4 Cu3 93.81(6) . .
Si5 O5 Cu1 131.76(8) . 3_556
Si5 O5 Cu3 128.62(8) . .
Cu1 O5 Cu3 92.79(5) 3_556 .
Si6 O6 Cu1 133.24(8) . .
Si6 O6 Cu3 128.26(8) . 3_556
Cu1 O6 Cu3 93.82(6) . 3_556
O1 Si1 O7 110.51(7) . .
O1 Si1 O12 110.63(7) . .
O7 Si1 O12 107.95(8) . .
O1 Si1 C1 112.51(8) . .
O7 Si1 C1 107.82(8) . .
O12 Si1 C1 107.23(9) . .
O2 Si2 O9 110.15(8) 3_556 .
O2 Si2 O10 111.11(7) 3_556 .
O9 Si2 O10 106.37(8) . .
O2 Si2 C7A 120.5(2) 3_556 .
O9 Si2 C7A 101.9(2) . .
O10 Si2 C7A 105.7(2) . .
O2 Si2 C7B 105.7(2) 3_556 .
O9 Si2 C7B 115.8(2) . .
O10 Si2 C7B 107.7(2) . .
C7A Si2 C7B 16.33(19) . .
O3 Si3 O8 109.69(7) . .
O3 Si3 O7 109.70(7) . .
O8 Si3 O7 108.42(8) . .
O3 Si3 C13 112.39(9) . .
O8 Si3 C13 108.38(9) . .
O7 Si3 C13 108.18(9) . .
O4 Si4 O10 110.51(7) 3_556 .
O4 Si4 O11 109.31(7) 3_556 .
O10 Si4 O11 108.33(8) . .
O4 Si4 C19 111.84(9) 3_556 .
O10 Si4 C19 107.21(9) . .
O11 Si4 C19 109.56(8) . .
O5 Si5 O9 109.41(7) . .
O5 Si5 O8 112.01(8) . .
O9 Si5 O8 107.89(9) . .
O5 Si5 C25 115.31(8) . .
O9 Si5 C25 106.12(9) . .
O8 Si5 C25 105.71(8) . .
O6 Si6 O11 111.74(8) . .
O6 Si6 O12 109.14(7) . .
O11 Si6 O12 107.84(7) . .
O6 Si6 C31 112.12(9) . .
O11 Si6 C31 107.94(9) . .
O12 Si6 C31 107.91(9) . .
Si1 O7 Si3 135.85(9) . .
Si3 O8 Si5 134.45(9) . .
Si2 O9 Si5 136.54(10) . .
Si4 O10 Si2 134.83(9) . .
Si6 O11 Si4 131.41(9) . .
Si1 O12 Si6 130.78(9) . .
C6 C1 C2 117.2(2) . .
C6 C1 Si1 121.44(18) . .
C2 C1 Si1 121.39(18) . .
C3 C2 C1 121.8(3) . .
C3 C2 H2 118(2) . .
C1 C2 H2 120(2) . .
C4 C3 C2 119.3(3) . .
C4 C3 H3 118.3(18) . .
C2 C3 H3 122.3(18) . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 113(2) . .
C3 C4 H4 126(2) . .
C4 C5 C6 119.7(3) . .
C4 C5 H5 118(2) . .
C6 C5 H5 122(2) . .
C1 C6 C5 121.3(3) . .
C1 C6 H6 120.4(17) . .
C5 C6 H6 118.2(17) . .
C7B C7A C12B 99.8(17) . .
C7B C7A C12A 138.3(17) . .
C12B C7A C12A 54.7(5) . .
C7B C7A C8A 29.3(14) . .
C12B C7A C8A 70.9(6) . .
C12A C7A C8A 118.1(6) . .
C7B C7A Si2 94.7(15) . .
C12B C7A Si2 148.4(6) . .
C12A C7A Si2 124.5(5) . .
C8A C7A Si2 117.2(5) . .
C7B C7A C8B 17.0(13) . .
C12B C7A C8B 96.8(6) . .
C12A C7A C8B 123.6(6) . .
C8A C7A C8B 33.8(4) . .
Si2 C7A C8B 104.8(4) . .
C7B C7A H12B 138(3) . .
C12B C7A H12B 38.6(19) . .
C12A C7A H12B 31(3) . .
C8A C7A H12B 109(2) . .
Si2 C7A H12B 121(2) . .
C8B C7A H12B 133(2) . .
C7B C8A C8B 86.2(8) . .
C7B C8A C7A 16.2(6) . .
C8B C8A C7A 100.0(6) . .
C7B C8A C9A 132.4(7) . .
C8B C8A C9A 101.7(6) . .
C7A C8A C9A 120.4(6) . .
C7B C8A C12B 64.2(5) . .
C8B C8A C12B 131.4(7) . .
C7A C8A C12B 48.2(5) . .
C9A C8A C12B 76.6(5) . .
C7B C8A C9B 124.2(7) . .
C8B C8A C9B 51.7(5) . .
C7A C8A C9B 128.6(6) . .
C9A C8A C9B 50.5(5) . .
C12B C8A C9B 114.2(4) . .
C7B C8A H8A 104(3) . .
C8B C8A H8A 75(4) . .
C7A C8A H8A 116(3) . .
C9A C8A H8A 123(3) . .
C12B C8A H8A 146(4) . .
C9B C8A H8A 98(3) . .
C10B C9A C11B 83.6(10) . .
C10B C9A C10A 61.2(8) . .
C11B C9A C10A 22.4(6) . .
C10B C9A C9B 70.6(9) . .
C11B C9A C9B 136.5(11) . .
C10A C9A C9B 120.4(9) . .
C10B C9A C8A 141.5(10) . .
C11B C9A C8A 104.5(8) . .
C10A C9A C8A 120.9(7) . .
C9B C9A C8A 78.7(5) . .
C10B C9A C12B 123.4(9) . .
C11B C9A C12B 50.3(6) . .
C10A C9A C12B 69.1(6) . .
C9B C9A C12B 118.6(5) . .
C8A C9A C12B 54.3(4) . .
C10B C9A C8B 111.3(9) . .
C11B C9A C8B 122.1(8) . .
C10A C9A C8B 126.7(7) . .
C9B C9A C8B 46.2(4) . .
C8A C9A C8B 33.0(3) . .
C12B C9A C8B 78.1(3) . .
C10B C9A H9A 84(6) . .
C11B C9A H9A 135(6) . .
C10A C9A H9A 126(6) . .
C9B C9A H9A 77(6) . .
C8A C9A H9A 112(6) . .
C12B C9A H9A 151(6) . .
C8B C9A H9A 103(6) . .
C11B C10A C10B 102(3) . .
C11B C10A C9A 62(3) . .
C10B C10A C9A 40.1(6) . .
C11B C10A C11A 75(3) . .
C10B C10A C11A 139.1(11) . .
C9A C10A C11A 120.2(7) . .
C11B C10A C12B 27(3) . .
C10B C10A C12B 103.4(8) . .
C9A C10A C12B 67.4(6) . .
C11A C10A C12B 56.2(5) . .
C11B C10A H10A 140(7) . .
C10B C10A H10A 95(6) . .
C9A C10A H10A 127(6) . .
C11A C10A H10A 113(6) . .
C12B C10A H10A 160(6) . .
C11B C10A H11B 66(6) . .
C10B C10A H11B 140(5) . .
C9A C10A H11B 115(5) . .
C11A C10A H11B 78(5) . .
C12B C10A H11B 83(6) . .
H10A C10A H11B 78(6) . .
C11B C11A C10A 21.5(5) . .
C11B C11A C12A 102.2(6) . .
C10A C11A C12A 119.0(7) . .
C11B C11A C12B 56.2(5) . .
C10A C11A C12B 75.9(6) . .
C12A C11A C12B 47.1(4) . .
C11B C11A H11A 137(4) . .
C10A C11A H11A 124(4) . .
C12A C11A H11A 117(5) . .
C12B C11A H11A 152(4) . .
C11B C11A H11B 36.0(17) . .
C10A C11A H11B 39(3) . .
C12A C11A H11B 124(4) . .
C12B C11A H11B 79(3) . .
H11A C11A H11B 104(5) . .
C11B C11A H12B 87.2(15) . .
C10A C11A H12B 108.2(15) . .
C12A C11A H12B 29(3) . .
C12B C11A H12B 33.7(11) . .
H11A C11A H12B 120(5) . .
H11B C11A H12B 98(5) . .
C12B C12A C7A 54.2(5) . .
C12B C12A C11A 73.6(5) . .
C7A C12A C11A 121.3(6) . .
C12B C12A C7B 49.5(4) . .
C7A C12A C7B 11.4(4) . .
C11A C12A C7B 111.2(5) . .
C12B C12A H12A 148(4) . .
C7A C12A H12A 123(4) . .
C11A C12A H12A 115(4) . .
C7B C12A H12A 134(4) . .
C12B C12A H12B 49.0(17) . .
C7A C12A H12B 79(5) . .
C11A C12A H12B 87(6) . .
C7B C12A H12B 83(4) . .
H12A C12A H12B 100(4) . .
C7A C7B C8A 134.5(19) . .
C7A C7B C8B 156.4(17) . .
C8A C7B C8B 50.5(5) . .
C7A C7B C12B 57.5(15) . .
C8A C7B C12B 77.5(7) . .
C8B C7B C12B 116.2(6) . .
C7A C7B C12A 30.3(13) . .
C8A C7B C12A 114.0(7) . .
C8B C7B C12A 128.7(6) . .
C12B C7B C12A 40.9(4) . .
C7A C7B Si2 68.9(14) . .
C8A C7B Si2 140.9(7) . .
C8B C7B Si2 123.7(5) . .
C12B C7B Si2 120.0(5) . .
C12A C7B Si2 97.8(3) . .
C7A C7B H8A 151(3) . .
C8A C7B H8A 36.6(17) . .
C8B C7B H8A 50(2) . .
C12B C7B H8A 108.2(19) . .
C12A C7B H8A 148.6(19) . .
Si2 C7B H8A 106.2(17) . .
C8A C8B C7B 43.3(5) . .
C8A C8B C9B 91.1(7) . .
C7B C8B C9B 122.9(7) . .
C8A C8B C7A 46.2(4) . .
C7B C8B C7A 6.6(5) . .
C9B C8B C7A 119.7(6) . .
C8A C8B C9A 45.4(5) . .
C7B C8B C9A 79.6(5) . .
C9B C8B C9A 46.3(5) . .
C7A C8B C9A 78.5(4) . .
C8A C8B H8A 46.0(16) . .
C7B C8B H8A 68(2) . .
C9B C8B H8A 108(3) . .
C7A C8B H8A 74(2) . .
C9A C8B H8A 77(2) . .
C8A C8B H8B 126(8) . .
C7B C8B H8B 105(8) . .
C9B C8B H8B 132(8) . .
C7A C8B H8B 108(8) . .
C9A C8B H8B 159(8) . .
H8A C8B H8B 85(8) . .
C10B C9B C8B 119.2(7) . .
C10B C9B C9A 37.0(4) . .
C8B C9B C9A 87.5(6) . .
C10B C9B C8A 85.5(5) . .
C8B C9B C8A 37.1(4) . .
C9A C9B C8A 50.8(4) . .
C10B C9B H9A 49(3) . .
C8B C9B H9A 106(3) . .
C9A C9B H9A 36.4(16) . .
C8A C9B H9A 72(3) . .
C10B C9B H9B 112(5) . .
C8B C9B H9B 129(5) . .
C9A C9B H9B 139(5) . .
C8A C9B H9B 156(5) . .
H9A C9B H9B 106(5) . .
C9A C10B C10A 78.8(9) . .
C9A C10B C9B 72.4(8) . .
C10A C10B C9B 134.0(8) . .
C9A C10B C11B 57.7(8) . .
C10A C10B C11B 21.1(7) . .
C9B C10B C11B 119.6(7) . .
C9A C10B H9A 49(3) . .
C10A C10B H9A 115(4) . .
C9B C10B H9A 70(5) . .
C11B C10B H9A 97(4) . .
C9A C10B H10A 108(3) . .
C10A C10B H10A 35(2) . .
C9B C10B H10A 164(3) . .
C11B C10B H10A 53(2) . .
H9A C10B H10A 122(6) . .
C9A C10B H10B 151(4) . .
C10A C10B H10B 105(4) . .
C9B C10B H10B 117(4) . .
C11B C10B H10B 123(4) . .
H9A C10B H10B 106(5) . .
H10A C10B H10B 71(4) . .
C10A C11B C9A 96(3) . .
C10A C11B C11A 83(3) . .
C9A C11B C11A 137.0(14) . .
C10A C11B C12B 143(4) . .
C9A C11B C12B 88.3(8) . .
C11A C11B C12B 69.4(8) . .
C10A C11B C10B 57(3) . .
C9A C11B C10B 38.7(6) . .
C11A C11B C10B 123.6(12) . .
C12B C11B C10B 119.1(11) . .
C10A C11B H10A 26(4) . .
C9A C11B H10A 106(4) . .
C11A C11B H10A 92(4) . .
C12B C11B H10A 161(4) . .
C10B C11B H10A 70(4) . .
C10A C11B H11B 83(7) . .
C9A C11B H11B 141(6) . .
C11A C11B H11B 82(6) . .
C12B C11B H11B 116(7) . .
C10B C11B H11B 124(7) . .
H10A C11B H11B 60(7) . .
C7A C12B C12A 71.0(6) . .
C7A C12B C7B 22.7(4) . .
C12A C12B C7B 89.7(6) . .
C7A C12B C11B 141.6(9) . .
C12A C12B C11B 112.4(9) . .
C7B C12B C11B 122.9(9) . .
C7A C12B C8A 60.8(4) . .
C12A C12B C8A 123.2(6) . .
C7B C12B C8A 38.3(4) . .
C11B C12B C8A 90.5(8) . .
C7A C12B C11A 123.3(8) . .
C12A C12B C11A 59.3(5) . .
C7B C12B C11A 129.8(6) . .
C11B C12B C11A 54.4(8) . .
C8A C12B C11A 128.8(5) . .
C7A C12B C9A 106.4(6) . .
C12A C12B C9A 132.1(6) . .
C7B C12B C9A 84.3(5) . .
C11B C12B C9A 41.4(7) . .
C8A C12B C9A 49.2(4) . .
C11A C12B C9A 89.4(5) . .
C7A C12B C10A 135.4(7) . .
C12A C12B C10A 103.9(7) . .
C7B C12B C10A 119.6(7) . .
C11B C12B C10A 9.8(10) . .
C8A C12B C10A 91.3(6) . .
C11A C12B C10A 47.8(6) . .
C9A C12B C10A 43.5(5) . .
C7A C12B H12B 86(5) . .
C12A C12B H12B 39(5) . .
C7B C12B H12B 109(5) . .
C11B C12B H12B 121(5) . .
C8A C12B H12B 147(5) . .
C11A C12B H12B 72(5) . .
C9A C12B H12B 162(5) . .
C10A C12B H12B 118(5) . .
C18B C13 C14A 106.5(6) . .
C18B C13 C14B 119.3(7) . .
C14A C13 C14B 37.6(3) . .
C18B C13 C18A 17.8(8) . .
C14A C13 C18A 113.8(6) . .
C14B C13 C18A 114.3(6) . .
C18B C13 Si3 121.1(6) . .
C14A C13 Si3 125.6(3) . .
C14B C13 Si3 118.6(3) . .
C18A C13 Si3 119.6(6) . .
C13 C14A C15A 124.1(5) . .
C13 C14A H14A 118.0 . .
C15A C14A H14A 118.0 . .
C14A C15A C16A 118.0(9) . .
C14A C15A H15A 121.0 . .
C16A C15A H15A 121.0 . .
C17A C16A C15A 121.2(15) . .
C17A C16A H16A 119.4 . .
C15A C16A H16A 119.4 . .
C16A C17A C18A 120.8(13) . .
C16A C17A H17A 119.6 . .
C18A C17A H17A 119.6 . .
C17A C18A C13 121.4(10) . .
C17A C18A H18A 119.3 . .
C13 C18A H18A 119.3 . .
C15B C14B C13 117.2(5) . .
C15B C14B H14B 121.4 . .
C13 C14B H14B 121.4 . .
C16B C15B C14B 121.5(10) . .
C16B C15B H15B 119.3 . .
C14B C15B H15B 119.2 . .
C15B C16B C17B 117.4(15) . .
C15B C16B H16B 121.3 . .
C17B C16B H16B 121.3 . .
C18B C17B C16B 121.4(15) . .
C18B C17B H17B 119.3 . .
C16B C17B H17B 119.3 . .
C13 C18B C17B 122.2(13) . .
C13 C18B H18B 118.9 . .
C17B C18B H18B 118.9 . .
C20 C19 C24 117.5(2) . .
C20 C19 Si4 121.65(16) . .
C24 C19 Si4 120.80(16) . .
C21 C20 C19 121.3(2) . .
C21 C20 H20 119.3(16) . .
C19 C20 H20 119.3(16) . .
C22 C21 C20 119.9(2) . .
C22 C21 H21 119.3(19) . .
C20 C21 H21 120.8(19) . .
C23 C22 C21 120.1(2) . .
C23 C22 H22 119.7(18) . .
C21 C22 H22 120.0(18) . .
C22 C23 C24 119.9(2) . .
C22 C23 H23 119.7(19) . .
C24 C23 H23 120.4(19) . .
C23 C24 C19 121.3(2) . .
C23 C24 H24 121.3(16) . .
C19 C24 H24 117.4(16) . .
C30 C25 C26 117.60(19) . .
C30 C25 Si5 120.76(16) . .
C26 C25 Si5 121.18(16) . .
C27 C26 C25 120.8(2) . .
C27 C26 H26 119.7(16) . .
C25 C26 H26 119.4(15) . .
C28 C27 C26 120.3(3) . .
C28 C27 H27 125(2) . .
C26 C27 H27 115(2) . .
C29 C28 C27 120.1(2) . .
C29 C28 H28 120(2) . .
C27 C28 H28 120(2) . .
C28 C29 C30 120.0(3) . .
C28 C29 H29 117.4(19) . .
C30 C29 H29 122.1(19) . .
C29 C30 C25 121.2(2) . .
C29 C30 H30 121.2(15) . .
C25 C30 H30 117.7(15) . .
C32 C31 C36 117.1(2) . .
C32 C31 Si6 122.48(17) . .
C36 C31 Si6 120.23(18) . .
C33 C32 C31 121.1(2) . .
C33 C32 H32 120.4(17) . .
C31 C32 H32 118.5(17) . .
C34 C33 C32 120.4(3) . .
C34 C33 H33 123(2) . .
C32 C33 H33 116(2) . .
C35 C34 C33 119.7(3) . .
C35 C34 H34 128(3) . .
C33 C34 H34 112(3) . .
C34 C35 C36 120.3(3) . .
C34 C35 H35 124(2) . .
C36 C35 H35 115(2) . .
C35 C36 C31 121.3(3) . .
C35 C36 H36 120(2) . .
C31 C36 H36 119(2) . .
C39 Cu4 N2 178.25(11) . .
C39 Cu4 N4 96.45(9) . .
N2 Cu4 N4 85.21(9) . .
C39 Cu4 N5 94.76(10) . .
N2 Cu4 N5 84.90(10) . .
N4 Cu4 N5 118.92(11) . .
C39 Cu4 N3 94.47(10) . .
N2 Cu4 N3 84.19(12) . .
N4 Cu4 N3 120.91(11) . .
N5 Cu4 N3 117.70(10) . .
C39 N1 Cu3 169.28(19) . .
N1 C39 Cu4 176.9(2) . .
C48 N2 C44 110.9(4) . .
C48 N2 C40 110.2(3) . .
C44 N2 C40 110.5(4) . .
C48 N2 Cu4 108.7(2) . .
C44 N2 Cu4 108.3(2) . .
C40 N2 Cu4 108.3(2) . .
C42 N3 C43 108.6(4) . .
C42 N3 C41 110.8(3) . .
C43 N3 C41 109.4(3) . .
C42 N3 Cu4 107.9(3) . .
C43 N3 Cu4 115.6(2) . .
C41 N3 Cu4 104.4(2) . .
C47 N4 C46 108.4(3) . .
C47 N4 C45 111.6(4) . .
C46 N4 C45 108.3(4) . .
C47 N4 Cu4 110.3(2) . .
C46 N4 Cu4 114.1(2) . .
C45 N4 Cu4 104.1(2) . .
C50 N5 C51 107.7(3) . .
C50 N5 C49 110.2(3) . .
C51 N5 C49 111.6(3) . .
C50 N5 Cu4 110.4(2) . .
C51 N5 Cu4 113.6(2) . .
C49 N5 Cu4 103.4(2) . .
C41 C40 N2 109.9(3) . .
C41 C40 H40A 113(2) . .
N2 C40 H40A 107.1(19) . .
C41 C40 H40B 109(3) . .
N2 C40 H40B 109(3) . .
H40A C40 H40B 109(3) . .
N3 C41 C40 109.6(3) . .
N3 C41 H41A 109(2) . .
C40 C41 H41A 111(2) . .
N3 C41 H41B 106(2) . .
C40 C41 H41B 106(2) . .
H41A C41 H41B 114(3) . .
N3 C42 H42A 113(2) . .
N3 C42 H42B 106(3) . .
H42A C42 H42B 118(4) . .
N3 C42 H42C 105(2) . .
H42A C42 H42C 99(3) . .
H42B C42 H42C 116(4) . .
N3 C43 H43A 113(2) . .
N3 C43 H43B 106(3) . .
H43A C43 H43B 104(3) . .
N3 C43 H43C 111(2) . .
H43A C43 H43C 109(3) . .
H43B C43 H43C 113(3) . .
N2 C44 C45 110.0(4) . .
N2 C44 H44A 115(3) . .
C45 C44 H44A 114(3) . .
N2 C44 H44B 108(3) . .
C45 C44 H44B 111(3) . .
H44A C44 H44B 98(4) . .
N4 C45 C44 109.7(4) . .
N4 C45 H45A 105(3) . .
C44 C45 H45A 104(3) . .
N4 C45 H45B 119(5) . .
C44 C45 H45B 116(4) . .
H45A C45 H45B 101(5) . .
N4 C46 H46A 101(3) . .
N4 C46 H46B 105(2) . .
H46A C46 H46B 109(3) . .
N4 C46 H46C 110(4) . .
H46A C46 H46C 104(4) . .
H46B C46 H46C 126(5) . .
N4 C47 H47A 111(2) . .
N4 C47 H47B 117(2) . .
H47A C47 H47B 98(3) . .
N4 C47 H47C 112(2) . .
H47A C47 H47C 119(3) . .
H47B C47 H47C 98(3) . .
N2 C48 C49 109.6(3) . .
N2 C48 H48A 109(2) . .
C49 C48 H48A 105(2) . .
N2 C48 H48B 113(2) . .
C49 C48 H48B 109(2) . .
H48A C48 H48B 110(3) . .
N5 C49 C48 110.9(3) . .
N5 C49 H49A 104(2) . .
C48 C49 H49A 115(2) . .
N5 C49 H49B 106(2) . .
C48 C49 H49B 112(2) . .
H49A C49 H49B 109(3) . .
N5 C50 H50A 111(2) . .
N5 C50 H50B 115.1(18) . .
H50A C50 H50B 111(3) . .
N5 C50 H50C 113.7(19) . .
H50A C50 H50C 113(3) . .
H50B C50 H50C 91(3) . .
N5 C51 H51A 105(2) . .
N5 C51 H51B 104(3) . .
H51A C51 H51B 119(3) . .
N5 C51 H51C 119(3) . .
H51A C51 H51C 94(4) . .
H51B C51 H51C 115(4) . .
C38 O14 Cu2 122.1(2) . .
C38 O14 H14M 107(4) . .
Cu2 O14 H14M 125(4) . .
O14 C38 H38A 109(2) . .
O14 C38 H38B 107(2) . .
H38A C38 H38B 116(3) . .
O14 C38 H39C 108(3) . .
H38A C38 H39C 105(3) . .
H38B C38 H39C 110(3) . .
C37 O13A Cu1 161.6(4) . .
C37 O13B Cu1 144.9(4) . .
O13A C37 O13B 31.0(2) . .
O13A C37 H37A 109.5 . .
O13B C37 H37A 130.8 . .
O13A C37 H37B 109.5 . .
O13B C37 H37B 80.0 . .
H37A C37 H37B 109.5 . .
O13A C37 H37C 109.5 . .
O13B C37 H37C 112.2 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Cl1B Cl1A O17B 73.4(3) . .
Cl1B Cl1A O15B 70.9(4) . .
O17B Cl1A O15B 124.3(5) . .
Cl1B Cl1A O16A 88.2(5) . .
O17B Cl1A O16A 107.9(5) . .
O15B Cl1A O16A 112.1(5) . .
Cl1B Cl1A O15A 124.7(4) . .
O17B Cl1A O15A 139.0(5) . .
O15B Cl1A O15A 53.9(4) . .
O16A Cl1A O15A 109.0(5) . .
Cl1B Cl1A O18A 111.8(4) . .
O17B Cl1A O18A 38.4(3) . .
O15B Cl1A O18A 137.4(4) . .
O16A Cl1A O18A 110.5(5) . .
O15A Cl1A O18A 110.1(5) . .
Cl1B Cl1A O17A 27.9(5) . .
O17B Cl1A O17A 77.8(5) . .
O15B Cl1A O17A 51.6(5) . .
O16A Cl1A O17A 113.4(7) . .
O15A Cl1A O17A 103.0(5) . .
O18A Cl1A O17A 110.6(6) . .
Cl1B Cl1A O16B 50.6(3) . .
O17B Cl1A O16B 96.4(5) . .
O15B Cl1A O16B 92.5(4) . .
O16A Cl1A O16B 37.8(5) . .
O15A Cl1A O16B 123.9(4) . .
O18A Cl1A O16B 122.9(4) . .
O17A Cl1A O16B 75.9(5) . .
O15B O15A Cl1A 60.8(4) . .
O16B O16A Cl1A 92.7(9) . .
O16B O16A Cl1B 53.4(6) . .
Cl1A O16A Cl1B 39.5(3) . .
Cl1B O17A O18B 94.9(13) . .
Cl1B O17A O15B 90.8(10) . .
O18B O17A O15B 149.9(13) . .
Cl1B O17A Cl1A 46.1(7) . .
O18B O17A Cl1A 139.2(10) . .
O15B O17A Cl1A 58.9(5) . .
Cl1B O17A O17B 53.8(9) . .
O18B O17A O17B 105.4(9) . .
O15B O17A O17B 101.8(7) . .
Cl1A O17A O17B 46.2(4) . .
O17B O18A Cl1A 62.6(7) . .
O17B O18A Cl1B 33.4(6) . .
Cl1A O18A Cl1B 29.3(2) . .
O17A Cl1B Cl1A 106.0(10) . .
O17A Cl1B O16B 146.8(11) . .
Cl1A Cl1B O16B 91.7(5) . .
O17A Cl1B O17B 102.5(11) . .
Cl1A Cl1B O17B 59.0(3) . .
O16B Cl1B O17B 110.8(5) . .
O17A Cl1B O15B 59.2(9) . .
Cl1A Cl1B O15B 62.5(4) . .
O16B Cl1B O15B 108.6(6) . .
O17B Cl1B O15B 108.3(5) . .
O17A Cl1B O18B 55.4(10) . .
Cl1A Cl1B O18B 157.7(4) . .
O16B Cl1B O18B 110.5(6) . .
O17B Cl1B O18B 109.7(4) . .
O15B Cl1B O18B 108.9(5) . .
O17A Cl1B O16A 149.4(11) . .
Cl1A Cl1B O16A 52.4(3) . .
O16B Cl1B O16A 39.5(4) . .
O17B Cl1B O16A 84.8(4) . .
O15B Cl1B O16A 90.3(5) . .
O18B Cl1B O16A 149.7(5) . .
O17A Cl1B O18A 104.2(10) . .
Cl1A Cl1B O18A 38.9(2) . .
O16B Cl1B O18A 107.0(4) . .
O17B Cl1B O18A 20.1(4) . .
O15B Cl1B O18A 91.7(4) . .
O18B Cl1B O18A 127.6(4) . .
O16A Cl1B O18A 72.9(4) . .
O17A O15B O15A 130.4(8) . .
O17A O15B Cl1A 69.5(5) . .
O15A O15B Cl1A 65.3(5) . .
O17A O15B Cl1B 30.0(4) . .
O15A O15B Cl1B 111.9(6) . .
Cl1A O15B Cl1B 46.7(2) . .
O16A O16B Cl1B 87.1(8) . .
O16A O16B Cl1A 49.6(6) . .
Cl1B O16B Cl1A 37.7(3) . .
O18A O17B Cl1A 79.0(8) . .
O18A O17B Cl1B 126.5(9) . .
Cl1A O17B Cl1B 47.6(3) . .
O18A O17B O17A 125.9(10) . .
Cl1A O17B O17A 56.0(4) . .
Cl1B O17B O17A 23.8(4) . .
O17A O18B Cl1B 29.8(5) . .
O17A O18B O19 166.4(9) . .
Cl1B O18B O19 163.4(6) . .
C52 O19 O18B 100.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.9371(13) .
Cu1 O2 1.9575(13) .
Cu1 O5 1.9618(13) 3_556
Cu1 O1 1.9660(13) .
Cu1 O13A 2.421(5) .
Cu1 O13B 2.462(5) .
Cu1 Cu3 2.8640(3) 3_556
Cu1 Cu2 2.8688(3) .
Cu1 Cu3 5.0223(3) .
Cu1 Cu1 5.4275(5) 3_556
Cu2 O3 1.9454(13) .
Cu2 O4 1.9582(13) .
Cu2 O2 1.9610(13) .
Cu2 O1 1.9725(13) .
Cu2 O14 2.270(2) .
Cu2 Cu3 2.8732(3) .
Cu2 Cu2 5.6334(5) 3_556
Cu3 O3 1.9708(13) .
Cu3 O4 1.9765(13) .
Cu3 O6 1.9844(13) 3_556
Cu3 O5 1.9932(13) .
Cu3 N1 2.1822(18) .
Cu3 Cu1 2.8640(3) 3_556
Cu3 Cu3 6.1150(5) 3_556
O1 Si1 1.6151(14) .
O2 Si2 1.6086(14) 3_556
O3 Si3 1.6016(14) .
O4 Si4 1.6062(14) 3_556
O5 Si5 1.6085(14) .
O5 Cu1 1.9618(13) 3_556
O6 Si6 1.6054(14) .
O6 Cu3 1.9844(13) 3_556
Si1 O7 1.6304(14) .
Si1 O12 1.6312(15) .
Si1 C1 1.860(2) .
Si2 O2 1.6086(14) 3_556
Si2 O9 1.6206(16) .
Si2 O10 1.6291(14) .
Si2 C7A 1.803(8) .
Si2 C7B 1.926(7) .
Si3 O8 1.6267(15) .
Si3 O7 1.6330(15) .
Si3 C13 1.857(2) .
Si4 O4 1.6062(14) 3_556
Si4 O10 1.6255(14) .
Si4 O11 1.6331(15) .
Si4 C19 1.855(2) .
Si5 O9 1.6245(16) .
Si5 O8 1.6311(15) .
Si5 C25 1.8515(19) .
Si6 O11 1.6261(15) .
Si6 O12 1.6415(15) .
Si6 C31 1.851(2) .
C1 C6 1.391(3) .
C1 C2 1.397(3) .
C2 C3 1.386(4) .
C2 H2 0.95(3) .
C3 C4 1.374(5) .
C3 H3 0.96(3) .
C4 C5 1.373(5) .
C4 H4 1.00(4) .
C5 C6 1.392(4) .
C5 H5 0.84(3) .
C6 H6 0.88(3) .
C7A C7B 0.543(6) .
C7A C12B 1.187(10) .
C7A C12A 1.383(8) .
C7A C8A 1.389(7) .
C7A C8B 1.897(8) .
C7A H12B 1.44(6) .
C8A C7B 0.954(9) .
C8A C8B 1.072(8) .
C8A C9A 1.402(8) .
C8A C12B 1.504(9) .
C8A C9B 1.775(9) .
C8A H8A 0.899(19) .
C9A C10B 0.882(8) .
C9A C11B 1.191(17) .
C9A C10A 1.343(16) .
C9A C9B 1.396(11) .
C9A C12B 1.802(10) .
C9A C8B 1.929(9) .
C9A H9A 0.91(2) .
C10A C11B 0.514(11) .
C10A C10B 1.200(15) .
C10A C11A 1.394(15) .
C10A C12B 1.823(10) .
C10A H10A 0.90(2) .
C10A H11B 0.98(6) .
C11A C11B 1.358(18) .
C11A C12A 1.401(7) .
C11A C12B 1.563(9) .
C11A H11A 0.91(2) .
C11A H11B 1.52(8) .
C11A H12B 1.55(7) .
C12A C12B 1.194(10) .
C12A C7B 1.825(8) .
C12A H12A 0.91(2) .
C12A H12B 0.75(8) .
C7B C8B 1.387(8) .
C7B C12B 1.387(9) .
C7B H8A 1.46(4) .
C8B C9B 1.393(8) .
C8B H8A 1.21(5) .
C8B H8B 0.91(2) .
C9B C10B 1.382(11) .
C9B H9A 1.49(9) .
C9B H9B 0.92(2) .
C10B C11B 1.400(17) .
C10B H9A 1.19(7) .
C10B H10A 1.56(7) .
C10B H10B 0.925(19) .
C11B C12B 1.387(11) .
C11B H10A 1.33(3) .
C11B H11B 0.90(2) .
C12B H12B 0.90(2) .
C13 C18B 1.269(15) .
C13 C14A 1.383(5) .
C13 C14B 1.453(6) .
C13 C18A 1.465(13) .
C14A C15A 1.394(7) .
C14A H14A 0.9400 .
C15A C16A 1.431(18) .
C15A H15A 0.9400 .
C16A C17A 1.30(2) .
C16A H16A 0.9400 .
C17A C18A 1.409(19) .
C17A H17A 0.9400 .
C18A H18A 0.9400 .
C14B C15B 1.394(8) .
C14B H14B 0.9400 .
C15B C16B 1.333(15) .
C15B H15B 0.9400 .
C16B C17B 1.40(2) .
C16B H16B 0.9400 .
C17B C18B 1.35(2) .
C17B H17B 0.9400 .
C18B H18B 0.9400 .
C19 C20 1.395(3) .
C19 C24 1.402(3) .
C20 C21 1.386(3) .
C20 H20 0.84(2) .
C21 C22 1.386(4) .
C21 H21 0.88(3) .
C22 C23 1.378(4) .
C22 H22 0.93(3) .
C23 C24 1.387(3) .
C23 H23 0.87(3) .
C24 H24 0.95(3) .
C25 C30 1.393(3) .
C25 C26 1.399(3) .
C26 C27 1.386(3) .
C26 H26 0.97(3) .
C27 C28 1.378(4) .
C27 H27 0.96(4) .
C28 C29 1.366(4) .
C28 H28 0.98(4) .
C29 C30 1.392(3) .
C29 H29 0.94(3) .
C30 H30 0.93(3) .
C31 C32 1.388(3) .
C31 C36 1.389(3) .
C32 C33 1.383(3) .
C32 H32 0.91(3) .
C33 C34 1.366(5) .
C33 H33 0.87(3) .
C34 C35 1.362(5) .
C34 H34 0.83(4) .
C35 C36 1.386(4) .
C35 H35 0.95(4) .
C36 H36 0.94(3) .
Cu4 C39 1.954(2) .
Cu4 N2 2.030(2) .
Cu4 N4 2.136(2) .
Cu4 N5 2.156(2) .
Cu4 N3 2.161(3) .
N1 C39 1.146(3) .
N2 C48 1.484(4) .
N2 C44 1.485(5) .
N2 C40 1.494(5) .
N3 C42 1.467(5) .
N3 C43 1.470(5) .
N3 C41 1.482(4) .
N4 C47 1.464(5) .
N4 C46 1.482(5) .
N4 C45 1.484(4) .
N5 C50 1.467(4) .
N5 C51 1.483(5) .
N5 C49 1.485(4) .
C40 C41 1.485(6) .
C40 H40A 0.95(3) .
C40 H40B 0.87(4) .
C41 H41A 1.04(4) .
C41 H41B 1.00(4) .
C42 H42A 0.94(4) .
C42 H42B 0.88(5) .
C42 H42C 1.02(4) .
C43 H43A 1.08(4) .
C43 H43B 0.91(4) .
C43 H43C 1.05(4) .
C44 C45 1.509(6) .
C44 H44A 0.82(4) .
C44 H44B 0.89(3) .
C45 H45A 0.99(4) .
C45 H45B 0.74(5) .
C46 H46A 0.96(5) .
C46 H46B 0.84(4) .
C46 H46C 0.92(2) .
C47 H47A 0.93(4) .
C47 H47B 0.97(3) .
C47 H47C 0.99(4) .
C48 C49 1.496(7) .
C48 H48A 0.91(3) .
C48 H48B 0.88(4) .
C49 H49A 0.94(4) .
C49 H49B 0.99(3) .
C50 H50A 0.97(4) .
C50 H50B 0.99(3) .
C50 H50C 1.01(3) .
C51 H51A 0.95(3) .
C51 H51B 0.91(4) .
C51 H51C 0.89(5) .
O14 C38 1.408(3) .
O14 H14M 0.53(3) .
C38 H38A 0.91(3) .
C38 H38B 0.97(4) .
C38 H39C 0.87(4) .
O13A C37 1.313(6) .
O13B C37 1.394(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 H37C 0.9700 .
Cl1A Cl1B 1.110(3) .
Cl1A O17B 1.288(7) .
Cl1A O15B 1.352(7) .
Cl1A O16A 1.382(7) .
Cl1A O15A 1.407(6) .
Cl1A O18A 1.424(7) .
Cl1A O17A 1.480(9) .
Cl1A O16B 1.815(9) .
O15A O15B 1.252(9) .
O16A O16B 1.112(13) .
O16A Cl1B 1.745(10) .
O17A Cl1B 0.720(9) .
O17A O18B 1.193(11) .
O17A O15B 1.237(11) .
O17A O17B 1.743(13) .
O18A O17B 0.902(8) .
O18A Cl1B 2.105(8) .
Cl1B O16B 1.403(8) .
Cl1B O17B 1.440(6) .
Cl1B O15B 1.441(7) .
Cl1B O18B 1.445(7) .
O18B O19 1.499(9) .
C52 O19 1.362(10) .
