#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/81/1508124.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_1508124
loop_
_publ_author_name
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Bridging-ligand-substitution strategy for the preparation of
 metal-organic polyhedra.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              893
_journal_page_last               898
_journal_paper_doi               10.1038/nchem.803
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C168 H120 Cu12 O60'
_chemical_formula_sum            'C168 H120 Cu12 O60'
_chemical_formula_weight         3861.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.565(8)
_cell_angle_beta                 69.257(8)
_cell_angle_gamma                76.221(9)
_cell_formula_units_Z            2
_cell_length_a                   26.687(17)
_cell_length_b                   26.714(17)
_cell_length_c                   28.012(18)
_cell_measurement_reflns_used    8551
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.97
_cell_measurement_theta_min      2.23
_cell_volume                     17139(19)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.2873
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            154462
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         62274
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                17778
_reflns_number_total             62274
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.803-s5.cif
_cod_data_source_block           str4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               1508124
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52830(3) 0.21397(3) 0.16110(3) 0.0587(3) Uani 1 1 d . . .
Cu2 Cu 0.51316(3) 0.16725(3) 0.26497(3) 0.0551(2) Uani 1 1 d . . .
Cu3 Cu 0.18046(3) 0.10196(3) 0.70161(3) 0.0531(2) Uani 1 1 d . . .
Cu4 Cu 0.26649(3) 0.07442(3) 0.62945(3) 0.0510(2) Uani 1 1 d . . .
Cu5 Cu 0.55778(3) 0.19832(3) 0.66296(4) 0.0684(3) Uani 1 1 d . . .
Cu6 Cu 0.55557(3) 0.14810(3) 0.59954(3) 0.0617(3) Uani 1 1 d . . .
Cu7 Cu 0.06444(3) 0.49522(4) 0.67102(4) 0.0746(3) Uani 1 1 d . . .
Cu8 Cu 0.06057(3) 0.48221(3) 0.76962(3) 0.0668(3) Uani 1 1 d . . .
Cu9 Cu 0.04673(3) 0.15463(3) 1.20387(4) 0.0636(3) Uani 1 1 d . . .
Cu10 Cu 0.02736(3) 0.24928(3) 1.13295(3) 0.0591(3) Uani 1 1 d . . .
Cu11 Cu 0.32112(3) 0.44608(3) 1.05275(3) 0.0550(2) Uani 1 1 d . . .
Cu12 Cu 0.23590(3) 0.47206(3) 1.01873(3) 0.0528(2) Uani 1 1 d . . .
O1 O 0.55669(14) 0.26992(15) 0.16755(17) 0.0578(10) Uani 1 1 d . . .
O2 O 0.54202(15) 0.23105(16) 0.25885(17) 0.0646(13) Uani 1 1 d . . .
O3 O 0.5728(2) 0.2633(2) 0.5984(2) 0.0751(17) Uani 1 1 d . . .
O4 O 0.55996(16) 0.22115(18) 0.54781(17) 0.0707(14) Uani 1 1 d . . .
O5 O 0.48008(17) 0.21451(19) 0.67127(19) 0.0787(16) Uani 1 1 d . . .
O6 O 0.47678(16) 0.16416(18) 0.62520(19) 0.0672(14) Uani 1 1 d . . .
O7 O 0.22790(16) 0.14630(16) 0.70232(18) 0.0646(14) Uani 1 1 d . . .
O8 O 0.30244(16) 0.11975(17) 0.64310(18) 0.0582(13) Uani 1 1 d . . .
O9 O 0.16033(18) 0.16202(17) 0.6449(2) 0.0660(14) Uani 1 1 d . . .
O10 O 0.23480(17) 0.14146(16) 0.58178(17) 0.0666(14) Uani 1 1 d . . .
O11 O 0.45526(16) 0.24915(18) 0.18355(18) 0.0626(15) Uani 1 1 d . . .
O12 O 0.44114(14) 0.20879(16) 0.27311(17) 0.0631(13) Uani 1 1 d . . .
O13 O 0.60015(14) 0.17255(17) 0.15200(18) 0.0634(14) Uani 1 1 d . . .
O14 O 0.58561(15) 0.13257(16) 0.2431(2) 0.0632(14) Uani 1 1 d . . .
O15 O 0.79040(16) -0.03985(16) 0.24765(17) 0.0677(14) Uani 1 1 d . . .
O16 O 0.71906(17) -0.01333(16) 0.3092(2) 0.0642(14) Uani 1 1 d . . .
O17 O 0.85192(17) -0.05382(19) 0.3155(2) 0.0715(16) Uani 1 1 d . . .
O18 O 0.77855(17) -0.03201(15) 0.37862(17) 0.0610(13) Uani 1 1 d . . .
O19 O 0.63417(18) 0.1751(2) 0.6468(2) 0.0829(17) Uani 1 1 d . . .
O20 O 0.63391(16) 0.13860(18) 0.58726(19) 0.0711(15) Uani 1 1 d . . .
O21 O 0.50015(16) 0.15006(19) 0.16621(19) 0.0656(14) Uani 1 1 d . . .
O22 O 0.48602(16) 0.11010(16) 0.2548(2) 0.0605(13) Uani 1 1 d . . .
O23 O 0.45512(18) -0.1281(2) 0.2844(2) 0.0794(17) Uani 1 1 d . . .
O24 O 0.44839(17) -0.08143(17) 0.3394(2) 0.0622(14) Uani 1 1 d . . .
O25 O 0.30194(15) 0.37265(14) 1.07738(18) 0.0660(14) Uani 1 1 d . . .
O26 O 0.22709(16) 0.39513(16) 1.05153(18) 0.0619(13) Uani 1 1 d . . .
O27 O 0.11431(16) 0.18204(18) 1.1855(2) 0.0805(11) Uani 1 1 d . . .
O28 O 0.10060(16) 0.26143(17) 1.12182(19) 0.0805(11) Uani 1 1 d . . .
O29 O 0.07637(16) 0.12607(18) 1.1446(2) 0.0794(15) Uani 1 1 d . . .
O30 O 0.05751(17) 0.20513(18) 1.08468(18) 0.0758(14) Uani 1 1 d . . .
O31 O 0.0759(2) 0.4152(2) 0.6953(2) 0.0869(18) Uani 1 1 d . . .
O32 O 0.06756(17) 0.40493(18) 0.7806(2) 0.0719(16) Uani 1 1 d . . .
O33 O 0.14140(18) 0.4940(2) 0.6535(2) 0.0910(18) Uani 1 1 d . . .
O34 O 0.13960(17) 0.48156(18) 0.7380(2) 0.0767(15) Uani 1 1 d . . .
O35 O 0.36061(15) 0.44163(16) 0.98188(18) 0.0575(13) Uani 1 1 d . . .
O36 O 0.28774(17) 0.45895(17) 0.95327(17) 0.0722(14) Uani 1 1 d . . .
O37 O 0.32732(15) 0.52338(16) 1.02429(18) 0.0640(15) Uani 1 1 d . . .
O38 O 0.25682(15) 0.54447(15) 0.99249(17) 0.0632(14) Uani 1 1 d . . .
O39 O 0.02439(15) 0.85745(16) 0.79011(19) 0.0731(15) Uani 1 1 d . . .
O40 O 0.04145(15) 0.77553(17) 0.84819(19) 0.0711(15) Uani 1 1 d . . .
O41 O -0.01532(18) 0.8058(2) 0.7460(2) 0.0859(18) Uani 1 1 d . . .
O42 O -0.00021(16) 0.72297(17) 0.8068(2) 0.0716(15) Uani 1 1 d . . .
O43 O 0.05692(18) 0.5736(2) 0.6609(2) 0.0926(17) Uani 1 1 d . . .
O44 O 0.05460(16) 0.56146(18) 0.7455(2) 0.0771(14) Uani 1 1 d . . .
O45 O -0.01233(18) 0.49586(19) 0.6992(2) 0.0772(16) Uani 1 1 d . . .
O46 O -0.01759(17) 0.48674(18) 0.7854(2) 0.0759(15) Uani 1 1 d . . .
O47 O -0.26818(15) 0.54295(14) 0.88122(15) 0.0576(8) Uani 1 1 d . . .
O48 O -0.19725(14) 0.51784(15) 0.91288(16) 0.0576(8) Uani 1 1 d . . .
O49 O 0.52899(17) 0.25705(18) 0.07622(19) 0.0950(5) Uani 1 1 d . . .
O50 O 0.50422(17) 0.12285(18) 0.34844(19) 0.0950(5) Uani 1 1 d . . .
O51 O 0.54798(17) 0.23494(18) 0.72342(19) 0.0950(5) Uani 1 1 d . . .
O52 O 0.56786(17) 0.11516(18) 0.53509(19) 0.0950(5) Uani 1 1 d . . .
O53 O 0.10572(17) 0.10612(18) 0.76690(19) 0.0950(5) Uani 1 1 d . . .
O54 O 0.33404(17) 0.05871(18) 0.56634(19) 0.0950(5) Uani 1 1 d . . .
O55 O 0.06629(17) 0.51331(18) 0.58927(19) 0.0950(5) Uani 1 1 d . . .
O56 O 0.05250(17) 0.47379(18) 0.85161(19) 0.0950(5) Uani 1 1 d . . .
O57 O 0.06664(17) 0.08338(18) 1.26723(19) 0.0950(5) Uani 1 1 d . . .
O58 O 0.01000(17) 0.32218(18) 1.06997(19) 0.0950(5) Uani 1 1 d . . .
O59 O 0.39027(17) 0.42738(18) 1.08593(19) 0.0950(5) Uani 1 1 d . . .
O60 O 0.17196(17) 0.49916(18) 0.98048(19) 0.0950(5) Uani 1 1 d . . .
C1 C 0.5577(2) 0.2692(3) 0.2104(3) 0.0578(10) Uani 1 1 d . . .
C2 C 0.57860(16) 0.31266(18) 0.2146(2) 0.0578(10) Uani 1 1 d G . .
C3 C 0.60011(19) 0.3534(3) 0.16716(18) 0.088(3) Uani 1 1 d G . .
H3A H 0.6017 0.3519 0.1333 0.106 Uiso 1 1 calc R . .
C4 C 0.61923(18) 0.39633(19) 0.1693(2) 0.112(3) Uani 1 1 d G . .
H4A H 0.6339 0.4242 0.1369 0.135 Uiso 1 1 calc R . .
C5 C 0.61685(19) 0.39849(18) 0.2189(3) 0.104(3) Uani 1 1 d G . .
H5A H 0.6299 0.4278 0.2204 0.125 Uiso 1 1 calc R . .
C6 C 0.5953(2) 0.3577(2) 0.2663(2) 0.083(2) Uani 1 1 d G . .
C7 C 0.57622(16) 0.31483(18) 0.26413(18) 0.062(2) Uani 1 1 d G . .
H7A H 0.5615 0.2870 0.2965 0.074 Uiso 1 1 calc R . .
C8 C 0.5948(4) 0.3601(4) 0.3173(4) 0.088(3) Uani 1 1 d . . .
C9 C 0.5933(4) 0.3594(4) 0.3617(4) 0.098(3) Uani 1 1 d . . .
C10 C 0.5915(2) 0.3601(3) 0.4124(2) 0.087(3) Uani 1 1 d G . .
C11 C 0.5980(2) 0.4068(2) 0.4194(3) 0.119(4) Uani 1 1 d G . .
H11A H 0.6039 0.4394 0.3895 0.143 Uiso 1 1 calc R . .
C12 C 0.5958(2) 0.4056(2) 0.4702(4) 0.135(4) Uani 1 1 d G . .
H12A H 0.6002 0.4374 0.4749 0.162 Uiso 1 1 calc R . .
C13 C 0.5871(2) 0.3578(3) 0.5139(2) 0.097(3) Uani 1 1 d G . .
H13A H 0.5856 0.3570 0.5486 0.116 Uiso 1 1 calc R . .
C14 C 0.58061(17) 0.3111(2) 0.5069(2) 0.069(2) Uani 1 1 d G . .
C15 C 0.58283(17) 0.3123(2) 0.4562(3) 0.069(2) Uani 1 1 d G . .
H15A H 0.5784 0.2804 0.4514 0.083 Uiso 1 1 calc R . .
C16 C 0.5705(3) 0.2609(3) 0.5588(4) 0.066(3) Uani 1 1 d . . .
C17 C 0.4549(3) 0.1931(3) 0.6560(3) 0.070(2) Uani 1 1 d . . .
C18 C 0.39607(12) 0.20341(17) 0.67216(16) 0.0546(19) Uani 1 1 d G . .
C19 C 0.37049(17) 0.23826(15) 0.70226(17) 0.064(2) Uani 1 1 d G . .
H19A H 0.3912 0.2579 0.7089 0.076 Uiso 1 1 calc R . .
C20 C 0.31456(17) 0.24431(14) 0.72269(15) 0.073(2) Uani 1 1 d GD . .
C21 C 0.28421(12) 0.21553(17) 0.71301(16) 0.067(2) Uani 1 1 d G . .
H21A H 0.2460 0.2197 0.7270 0.080 Uiso 1 1 calc R . .
C22 C 0.30980(18) 0.18069(15) 0.68290(17) 0.059(2) Uani 1 1 d G . .
C23 C 0.36573(19) 0.17463(14) 0.66248(15) 0.0569(19) Uani 1 1 d G . .
H23A H 0.3832 0.1508 0.6419 0.068 Uiso 1 1 calc R . .
C24 C 0.2777(3) 0.1455(3) 0.6754(3) 0.065(2) Uani 1 1 d . . .
C25 C 0.28306(13) 0.28323(13) 0.75470(13) 0.089(2) Uani 1 1 d D . .
C26 C 0.24413(19) 0.32556(17) 0.7258(2) 0.1136(17) Uani 1 1 d D . .
H26A H 0.2244 0.3503 0.7466 0.170 Uiso 1 1 calc R . .
H26B H 0.2185 0.3069 0.7228 0.170 Uiso 1 1 calc R . .
H26C H 0.2646 0.3466 0.6896 0.170 Uiso 1 1 calc R . .
C27 C 0.2503(2) 0.2514(2) 0.81139(14) 0.1136(17) Uani 1 1 d D . .
H27A H 0.2312 0.2766 0.8317 0.170 Uiso 1 1 calc R . .
H27B H 0.2747 0.2239 0.8302 0.170 Uiso 1 1 calc R . .
H27C H 0.2241 0.2333 0.8085 0.170 Uiso 1 1 calc R . .
C28 C 0.32194(18) 0.3133(2) 0.7602(2) 0.1136(17) Uani 1 1 d D . .
H28A H 0.3014 0.3374 0.7814 0.170 Uiso 1 1 calc R . .
H28B H 0.3422 0.3350 0.7243 0.170 Uiso 1 1 calc R . .
H28C H 0.3471 0.2867 0.7786 0.170 Uiso 1 1 calc R . .
C29 C 0.1910(3) 0.1695(3) 0.5967(3) 0.057(2) Uani 1 1 d . . .
C30 C 0.17618(18) 0.21732(15) 0.55354(16) 0.0933(11) Uani 1 1 d G . .
C31 C 0.12969(16) 0.25246(19) 0.56610(13) 0.0933(11) Uani 1 1 d G . .
H31A H 0.1076 0.2456 0.6025 0.112 Uiso 1 1 calc R . .
C32 C 0.11559(14) 0.29763(16) 0.52546(18) 0.0933(11) Uani 1 1 d G . .
H32A H 0.0838 0.3216 0.5340 0.112 Uiso 1 1 calc R . .
C33 C 0.14796(17) 0.30765(15) 0.47227(16) 0.0933(11) Uani 1 1 d G . .
H33A H 0.1383 0.3385 0.4445 0.112 Uiso 1 1 calc R . .
C34 C 0.19444(16) 0.27251(19) 0.45971(14) 0.0933(11) Uani 1 1 d G . .
C35 C 0.20855(14) 0.22734(17) 0.50034(19) 0.0933(11) Uani 1 1 d G . .
H35A H 0.2403 0.2033 0.4918 0.112 Uiso 1 1 calc R . .
C36 C 0.2284(3) 0.2806(3) 0.4049(3) 0.097(2) Uani 1 1 d . . .
C37 C 0.2543(3) 0.2862(3) 0.3631(3) 0.097(2) Uani 1 1 d . . .
C38 C 0.29083(18) 0.2963(2) 0.30635(16) 0.079(2) Uani 1 1 d G . .
C39 C 0.27325(15) 0.33483(17) 0.2637(2) 0.081(2) Uani 1 1 d G . .
H39A H 0.2390 0.3559 0.2707 0.097 Uiso 1 1 calc R . .
C40 C 0.3058(2) 0.34253(16) 0.21085(19) 0.085(2) Uani 1 1 d G . .
H40A H 0.2938 0.3688 0.1817 0.102 Uiso 1 1 calc R . .
C41 C 0.35592(19) 0.3117(2) 0.20058(16) 0.067(2) Uani 1 1 d G . .
H41A H 0.3782 0.3170 0.1644 0.080 Uiso 1 1 calc R . .
C42 C 0.37350(14) 0.27327(17) 0.2432(2) 0.061(2) Uani 1 1 d G . .
C43 C 0.34095(19) 0.26556(16) 0.29608(18) 0.074(2) Uani 1 1 d G . .
H43A H 0.3530 0.2393 0.3252 0.089 Uiso 1 1 calc R . .
C44 C 0.4296(3) 0.2425(2) 0.2295(3) 0.053(2) Uani 1 1 d . . .
C45 C 0.6132(3) 0.1398(3) 0.1935(3) 0.057(2) Uani 1 1 d . . .
C46 C 0.66757(13) 0.10713(15) 0.1828(2) 0.0511(19) Uani 1 1 d G . .
C47 C 0.70100(18) 0.11437(14) 0.13031(16) 0.0560(19) Uani 1 1 d G . .
H47A H 0.6905 0.1419 0.1009 0.067 Uiso 1 1 calc R . .
C48 C 0.74982(17) 0.08135(18) 0.12090(13) 0.074(2) Uani 1 1 d GD A .
C49 C 0.76521(13) 0.04108(15) 0.1640(2) 0.070(2) Uani 1 1 d G . .
H49A H 0.7986 0.0185 0.1575 0.083 Uiso 1 1 calc R . .
C50 C 0.73177(17) 0.03384(14) 0.21649(16) 0.0514(18) Uani 1 1 d G . .
C51 C 0.68295(16) 0.06686(17) 0.22590(13) 0.0510(18) Uani 1 1 d G . .
H51A H 0.6601 0.0619 0.2618 0.061 Uiso 1 1 calc R . .
C52 C 0.7485(3) -0.0107(3) 0.2599(3) 0.054(2) Uani 1 1 d . . .
C53 C 0.78641(15) 0.09073(16) 0.06267(13) 0.100(3) Uani 1 1 d D . .
C54 C 0.7922(4) 0.15153(19) 0.0334(2) 0.160(4) Uani 0.55 1 d PD A 1
H54A H 0.8158 0.1569 -0.0036 0.241 Uiso 0.55 1 calc PR A 1
H54B H 0.8079 0.1646 0.0526 0.241 Uiso 0.55 1 calc PR A 1
H54C H 0.7566 0.1720 0.0327 0.241 Uiso 0.55 1 calc PR A 1
C55 C 0.7624(4) 0.0709(4) 0.0317(2) 0.160(4) Uani 0.55 1 d PD A 1
H55A H 0.7862 0.0769 -0.0054 0.241 Uiso 0.55 1 calc PR A 1
H55B H 0.7267 0.0913 0.0308 0.241 Uiso 0.55 1 calc PR A 1
H55C H 0.7588 0.0319 0.0497 0.241 Uiso 0.55 1 calc PR A 1
C56 C 0.8426(2) 0.0593(4) 0.0623(3) 0.160(4) Uani 0.55 1 d PD A 1
H56A H 0.8655 0.0655 0.0249 0.241 Uiso 0.55 1 calc PR A 1
H56B H 0.8395 0.0203 0.0803 0.241 Uiso 0.55 1 calc PR A 1
H56C H 0.8588 0.0721 0.0813 0.241 Uiso 0.55 1 calc PR A 1
C54' C 0.7616(4) 0.1395(4) 0.02357(19) 0.160(4) Uani 0.45 1 d PD A 2
H54D H 0.7854 0.1450 -0.0134 0.241 Uiso 0.45 1 calc PR A 2
H54E H 0.7574 0.1723 0.0330 0.241 Uiso 0.45 1 calc PR A 2
H54F H 0.7262 0.1324 0.0261 0.241 Uiso 0.45 1 calc PR A 2
C55' C 0.8420(2) 0.1024(6) 0.0574(3) 0.160(4) Uani 0.45 1 d PD A 2
H55D H 0.8651 0.1080 0.0201 0.241 Uiso 0.45 1 calc PR A 2
H55E H 0.8586 0.0713 0.0820 0.241 Uiso 0.45 1 calc PR A 2
H55F H 0.8380 0.1352 0.0667 0.241 Uiso 0.45 1 calc PR A 2
C56' C 0.7939(5) 0.0401(3) 0.0465(3) 0.160(4) Uani 0.45 1 d PD A 2
H56D H 0.8174 0.0467 0.0093 0.241 Uiso 0.45 1 calc PR A 2
H56E H 0.7587 0.0326 0.0489 0.241 Uiso 0.45 1 calc PR A 2
H56F H 0.8103 0.0088 0.0709 0.241 Uiso 0.45 1 calc PR A 2
C57 C 0.8278(3) -0.0327(3) 0.3508(3) 0.058(2) Uani 1 1 d . . .
C58 C 0.8602(2) -0.00115(16) 0.3631(2) 0.0538(19) Uani 1 1 d G . .
C59 C 0.9129(2) 0.00620(18) 0.33058(17) 0.071(2) Uani 1 1 d G . .
H59A H 0.9282 -0.0085 0.3018 0.086 Uiso 1 1 calc R . .
C60 C 0.94324(15) 0.0351(2) 0.3402(2) 0.088(3) Uani 1 1 d G . .
H60A H 0.9792 0.0401 0.3180 0.105 Uiso 1 1 calc R . .
C61 C 0.9209(2) 0.05659(18) 0.3823(3) 0.090(3) Uani 1 1 d G . .
H61A H 0.9416 0.0763 0.3888 0.108 Uiso 1 1 calc R . .
C62 C 0.8682(2) 0.04925(19) 0.4147(2) 0.081(2) Uani 1 1 d G . .
C63 C 0.83788(15) 0.02038(19) 0.4052(2) 0.067(2) Uani 1 1 d G . .
H63A H 0.8019 0.0154 0.4274 0.080 Uiso 1 1 calc R . .
C64 C 0.8461(3) 0.0692(3) 0.4581(4) 0.075(3) Uani 1 1 d . . .
C65 C 0.8254(3) 0.0868(3) 0.4950(4) 0.081(3) Uani 1 1 d . . .
C66 C 0.7991(2) 0.10806(19) 0.53792(18) 0.071(2) Uani 1 1 d G . .
C67 C 0.82872(14) 0.1177(2) 0.5649(2) 0.089(3) Uani 1 1 d G . .
H67A H 0.8669 0.1101 0.5545 0.107 Uiso 1 1 calc R . .
C68 C 0.8024(2) 0.1385(2) 0.6072(2) 0.107(3) Uani 1 1 d G . .
H68A H 0.8227 0.1451 0.6257 0.128 Uiso 1 1 calc R . .
C69 C 0.7465(2) 0.14963(19) 0.62251(19) 0.090(3) Uani 1 1 d G . .
H69A H 0.7285 0.1638 0.6514 0.108 Uiso 1 1 calc R . .
C70 C 0.71688(14) 0.14000(18) 0.5955(2) 0.065(2) Uani 1 1 d G . .
C71 C 0.7432(2) 0.11921(19) 0.5532(2) 0.064(2) Uani 1 1 d G . .
H71A H 0.7229 0.1126 0.5347 0.076 Uiso 1 1 calc R . .
C72 C 0.6574(3) 0.1519(3) 0.6104(4) 0.069(2) Uani 1 1 d . . .
C73 C 0.4898(3) 0.1110(3) 0.2088(4) 0.061(2) Uani 1 1 d . . .
C74 C 0.47590(17) 0.06162(19) 0.2073(3) 0.066(2) Uani 1 1 d G . .
C75 C 0.46846(16) 0.0144(3) 0.25194(18) 0.058(2) Uani 1 1 d G . .
H75A H 0.4680 0.0146 0.2859 0.069 Uiso 1 1 calc R . .
C76 C 0.46170(17) -0.0331(2) 0.2468(2) 0.076(2) Uani 1 1 d G . .
C77 C 0.4624(2) -0.0334(2) 0.1970(3) 0.107(3) Uani 1 1 d G . .
H77A H 0.4578 -0.0659 0.1935 0.129 Uiso 1 1 calc R . .
C78 C 0.4698(2) 0.0138(3) 0.15245(19) 0.128(3) Uani 1 1 d GD B .
C79 C 0.47659(19) 0.0613(2) 0.1576(2) 0.090(3) Uani 1 1 d G . .
H79A H 0.4817 0.0936 0.1271 0.108 Uiso 1 1 calc R . .
C80 C 0.4542(2) -0.0878(3) 0.2948(3) 0.059(2) Uani 1 1 d . . .
C81 C 0.4720(2) 0.0134(2) 0.09715(17) 0.271(9) Uani 1 1 d D . .
C82 C 0.4878(6) 0.0676(3) 0.0534(2) 0.293(9) Uani 0.55 1 d PD B 1
H82A H 0.4903 0.0662 0.0181 0.440 Uiso 0.55 1 calc PR B 1
H82B H 0.5228 0.0739 0.0527 0.440 Uiso 0.55 1 calc PR B 1
H82C H 0.4604 0.0974 0.0613 0.440 Uiso 0.55 1 calc PR B 1
C83 C 0.5136(5) -0.0330(4) 0.0824(3) 0.293(9) Uani 0.55 1 d PD B 1
H83A H 0.5150 -0.0325 0.0468 0.440 Uiso 0.55 1 calc PR B 1
H83B H 0.5033 -0.0680 0.1094 0.440 Uiso 0.55 1 calc PR B 1
H83C H 0.5492 -0.0281 0.0815 0.440 Uiso 0.55 1 calc PR B 1
C84 C 0.4167(3) 0.0050(6) 0.0982(4) 0.293(9) Uani 0.55 1 d PD B 1
H84A H 0.4188 0.0039 0.0630 0.440 Uiso 0.55 1 calc PR B 1
H84B H 0.3899 0.0352 0.1062 0.440 Uiso 0.55 1 calc PR B 1
H84C H 0.4059 -0.0295 0.1263 0.440 Uiso 0.55 1 calc PR B 1
C82' C 0.4418(6) -0.0322(5) 0.1041(4) 0.293(9) Uani 0.45 1 d PD B 2
H82D H 0.4448 -0.0330 0.0685 0.440 Uiso 0.45 1 calc PR B 2
H82E H 0.4037 -0.0256 0.1237 0.440 Uiso 0.45 1 calc PR B 2
H82F H 0.4577 -0.0674 0.1245 0.440 Uiso 0.45 1 calc PR B 2
C83' C 0.4458(6) 0.0681(4) 0.0662(4) 0.293(9) Uani 0.45 1 d PD B 2
H83D H 0.4481 0.0675 0.0307 0.440 Uiso 0.45 1 calc PR B 2
H83E H 0.4647 0.0976 0.0615 0.440 Uiso 0.45 1 calc PR B 2
H83F H 0.4078 0.0740 0.0866 0.440 Uiso 0.45 1 calc PR B 2
C84' C 0.5307(3) 0.0040(6) 0.0636(3) 0.293(9) Uani 0.45 1 d PD B 2
H84D H 0.5315 0.0033 0.0286 0.440 Uiso 0.45 1 calc PR B 2
H84E H 0.5479 -0.0309 0.0829 0.440 Uiso 0.45 1 calc PR B 2
H84F H 0.5502 0.0336 0.0579 0.440 Uiso 0.45 1 calc PR B 2
C90 C 0.0787(3) 0.3894(3) 0.7404(4) 0.062(2) Uani 1 1 d . . .
C91 C 0.09305(17) 0.32868(18) 0.7526(3) 0.078(3) Uani 1 1 d G . .
C92 C 0.1064(2) 0.3070(3) 0.7112(2) 0.097(3) Uani 1 1 d G . .
H92A H 0.1042 0.3302 0.6763 0.117 Uiso 1 1 calc R . .
C93 C 0.1229(2) 0.2516(3) 0.7208(3) 0.110(3) Uani 1 1 d G . .
H93A H 0.1320 0.2368 0.6924 0.132 Uiso 1 1 calc R . .
C94 C 0.1261(2) 0.21771(18) 0.7718(3) 0.102(3) Uani 1 1 d G . .
H94A H 0.1373 0.1798 0.7784 0.123 Uiso 1 1 calc R . .
C95 C 0.1127(2) 0.2394(3) 0.8133(2) 0.080(2) Uani 1 1 d G . .
C96 C 0.09622(18) 0.2948(3) 0.8037(3) 0.081(2) Uani 1 1 d G . .
H96A H 0.0871 0.3096 0.8320 0.097 Uiso 1 1 calc R . .
C97 C 0.1143(4) 0.2024(4) 0.8662(4) 0.102(4) Uani 1 1 d . . .
C98 C 0.1148(4) 0.1753(4) 0.9088(5) 0.105(4) Uani 1 1 d . . .
C99 C 0.1166(2) 0.1409(2) 0.96094(17) 0.1153(13) Uani 1 1 d G . .
C100 C 0.1340(2) 0.0854(2) 0.97248(19) 0.1153(13) Uani 1 1 d G . .
H10A H 0.1471 0.0698 0.9443 0.138 Uiso 1 1 calc R . .
C101 C 0.1323(2) 0.05264(14) 1.0252(2) 0.1153(13) Uani 1 1 d G . .
H10B H 0.1442 0.0147 1.0331 0.138 Uiso 1 1 calc R . .
C102 C 0.1132(2) 0.0754(2) 1.06635(17) 0.1153(13) Uani 1 1 d G . .
H10C H 0.1121 0.0531 1.1024 0.138 Uiso 1 1 calc R . .
C103 C 0.0958(2) 0.1310(2) 1.0548(2) 0.1153(13) Uani 1 1 d G . .
C104 C 0.0975(2) 0.16368(13) 1.0021(2) 0.1153(13) Uani 1 1 d G . .
H10D H 0.0857 0.2016 0.9942 0.138 Uiso 1 1 calc R . .
C105 C 0.0759(4) 0.1540(4) 1.0985(4) 0.1153(13) Uani 1 1 d . . .
C106 C 0.1287(3) 0.2252(3) 1.1519(3) 0.060(2) Uani 1 1 d . . .
C107 C 0.18348(12) 0.24060(18) 1.13864(18) 0.063(2) Uani 1 1 d G . .
C108 C 0.21872(16) 0.20132(13) 1.16422(16) 0.075(2) Uani 1 1 d G . .
H10E H 0.2089 0.1657 1.1853 0.090 Uiso 1 1 calc R . .
C109 C 0.26836(15) 0.21412(15) 1.15893(16) 0.088(3) Uani 1 1 d GD C .
C110 C 0.28276(12) 0.26620(17) 1.12807(18) 0.078(2) Uani 1 1 d G . .
H11B H 0.3167 0.2749 1.1245 0.094 Uiso 1 1 calc R . .
C111 C 0.24752(17) 0.30548(13) 1.10249(16) 0.065(2) Uani 1 1 d G . .
C112 C 0.19788(15) 0.29268(16) 1.10778(16) 0.0584(19) Uani 1 1 d G . .
H11C H 0.1738 0.3195 1.0903 0.070 Uiso 1 1 calc R . .
C113 C 0.2591(3) 0.3629(3) 1.0757(3) 0.0529(19) Uani 1 1 d . . .
C114 C 0.30565(14) 0.17161(14) 1.18989(18) 0.191(5) Uani 1 1 d D . .
C115 C 0.2957(3) 0.11384(13) 1.1996(4) 0.265(7) Uani 0.70 1 d PD C 1
H11D H 0.3211 0.0872 1.2177 0.398 Uiso 0.70 1 calc PR C 1
H11E H 0.3011 0.1094 1.1650 0.398 Uiso 0.70 1 calc PR C 1
H11F H 0.2587 0.1080 1.2225 0.398 Uiso 0.70 1 calc PR C 1
C116 C 0.2951(3) 0.1784(3) 1.2447(2) 0.265(7) Uani 0.70 1 d PD C 1
H11G H 0.3194 0.1512 1.2639 0.398 Uiso 0.70 1 calc PR C 1
H11H H 0.2576 0.1732 1.2662 0.398 Uiso 0.70 1 calc PR C 1
H11I H 0.3017 0.2151 1.2390 0.398 Uiso 0.70 1 calc PR C 1
C117 C 0.36488(13) 0.1785(3) 1.1576(3) 0.265(7) Uani 0.70 1 d PD C 1
H11J H 0.3882 0.1500 1.1770 0.398 Uiso 0.70 1 calc PR C 1
H11K H 0.3724 0.2144 1.1532 0.398 Uiso 0.70 1 calc PR C 1
H11L H 0.3719 0.1754 1.1220 0.398 Uiso 0.70 1 calc PR C 1
C215 C 0.3596(4) 0.1930(4) 1.1742(7) 0.265(7) Uani 0.30 1 d PD C 2
H21B H 0.3838 0.1647 1.1927 0.398 Uiso 0.30 1 calc PR C 2
H21C H 0.3535 0.2254 1.1848 0.398 Uiso 0.30 1 calc PR C 2
H21D H 0.3762 0.2026 1.1350 0.398 Uiso 0.30 1 calc PR C 2
C217 C 0.2795(5) 0.1590(7) 1.25092(17) 0.265(7) Uani 0.30 1 d PD C 2
H21E H 0.3035 0.1314 1.2702 0.398 Uiso 0.30 1 calc PR C 2
H21F H 0.2449 0.1451 1.2615 0.398 Uiso 0.30 1 calc PR C 2
H21G H 0.2734 0.1923 1.2600 0.398 Uiso 0.30 1 calc PR C 2
C216 C 0.3166(7) 0.1186(3) 1.1768(7) 0.265(7) Uani 0.30 1 d PD C 2
H21H H 0.3416 0.0924 1.1956 0.398 Uiso 0.30 1 calc PR C 2
H21I H 0.3325 0.1263 1.1377 0.398 Uiso 0.30 1 calc PR C 2
H21J H 0.2826 0.1033 1.1887 0.398 Uiso 0.30 1 calc PR C 2
C118 C 0.3386(3) 0.4480(2) 0.9488(3) 0.0539(19) Uani 1 1 d . . .
C119 C 0.3732(2) 0.44664(16) 0.89163(18) 0.061(2) Uani 1 1 d G . .
C120 C 0.4292(2) 0.43937(17) 0.8789(2) 0.079(2) Uani 1 1 d G . .
H12B H 0.4459 0.4351 0.9053 0.094 Uiso 1 1 calc R . .
C121 C 0.46062(13) 0.43839(18) 0.8277(3) 0.091(3) Uani 1 1 d G . .
H12C H 0.4989 0.4334 0.8190 0.109 Uiso 1 1 calc R . .
C122 C 0.4361(2) 0.44469(18) 0.78909(18) 0.098(3) Uani 1 1 d G . .
H12D H 0.4576 0.4440 0.7541 0.118 Uiso 1 1 calc R . .
C123 C 0.3802(2) 0.45196(17) 0.8018(2) 0.063(2) Uani 1 1 d G . .
C124 C 0.34872(13) 0.45293(15) 0.8530(2) 0.0537(19) Uani 1 1 d G . .
H12E H 0.3105 0.4579 0.8617 0.064 Uiso 1 1 calc R . .
C125 C 0.3542(3) 0.4604(3) 0.7626(3) 0.062(2) Uani 1 1 d . . .
C126 C 0.3338(3) 0.4635(3) 0.7319(3) 0.063(2) Uani 1 1 d . . .
C127 C 0.3068(2) 0.47110(17) 0.6940(2) 0.070(2) Uani 1 1 d G . .
C128 C 0.33552(13) 0.47579(17) 0.6406(3) 0.076(2) Uani 1 1 d G . .
H12F H 0.3738 0.4727 0.6294 0.092 Uiso 1 1 calc R . .
C129 C 0.3081(2) 0.48497(18) 0.60347(17) 0.095(3) Uani 1 1 d G . .
H12G H 0.3277 0.4882 0.5670 0.114 Uiso 1 1 calc R . .
C130 C 0.2521(2) 0.48946(18) 0.6198(2) 0.080(2) Uani 1 1 d G . .
H13B H 0.2334 0.4957 0.5944 0.096 Uiso 1 1 calc R . .
C131 C 0.22344(13) 0.48478(17) 0.6732(2) 0.074(2) Uani 1 1 d G . .
C132 C 0.2508(2) 0.47560(17) 0.71032(16) 0.069(2) Uani 1 1 d G . .
H13C H 0.2312 0.4724 0.7468 0.083 Uiso 1 1 calc R . .
C133 C 0.1622(3) 0.4873(3) 0.6883(4) 0.067(2) Uani 1 1 d . . .
C134 C 0.0537(3) 0.5890(3) 0.6967(4) 0.0788(10) Uani 1 1 d . . .
C135 C 0.04468(16) 0.65016(12) 0.68866(19) 0.0788(10) Uani 1 1 d G . .
C136 C 0.05103(15) 0.68280(18) 0.63510(16) 0.0788(10) Uani 1 1 d G . .
H13D H 0.0615 0.6665 0.6077 0.095 Uiso 1 1 calc R . .
C137 C 0.04205(15) 0.73926(17) 0.62167(12) 0.0788(10) Uani 1 1 d GD D .
C138 C 0.02674(15) 0.76307(12) 0.66180(19) 0.0788(10) Uani 1 1 d G . .
H13E H 0.0206 0.8017 0.6526 0.095 Uiso 1 1 calc R . .
C139 C 0.02039(16) 0.7304(2) 0.71537(16) 0.0788(10) Uani 1 1 d G . .
C140 C 0.02936(16) 0.67397(18) 0.72880(12) 0.0788(10) Uani 1 1 d G . .
H14A H 0.0250 0.6517 0.7654 0.095 Uiso 1 1 calc R . .
C141 C 0.0007(3) 0.7532(4) 0.7586(3) 0.077(3) Uani 1 1 d . . .
C142 C 0.04908(15) 0.77462(14) 0.56237(12) 0.155(3) Uani 1 1 d D . .
C143 C 0.0981(4) 0.7505(4) 0.52541(18) 0.155(3) Uani 0.40 1 d PD D 1
H14B H 0.1021 0.7735 0.4877 0.232 Uiso 0.40 1 calc PR D 1
H14C H 0.0929 0.7136 0.5301 0.232 Uiso 0.40 1 calc PR D 1
H14D H 0.1307 0.7489 0.5348 0.232 Uiso 0.40 1 calc PR D 1
C144 C 0.0575(6) 0.8327(2) 0.5536(3) 0.155(3) Uani 0.40 1 d PD D 1
H14E H 0.0616 0.8549 0.5156 0.232 Uiso 0.40 1 calc PR D 1
H14F H 0.0900 0.8315 0.5628 0.232 Uiso 0.40 1 calc PR D 1
H14G H 0.0261 0.8487 0.5767 0.232 Uiso 0.40 1 calc PR D 1
C145 C -0.0012(3) 0.7776(5) 0.5464(3) 0.155(3) Uani 0.40 1 d PD D 1
H14H H 0.0036 0.8006 0.5086 0.232 Uiso 0.40 1 calc PR D 1
H14I H -0.0329 0.7932 0.5696 0.232 Uiso 0.40 1 calc PR D 1
H14J H -0.0065 0.7408 0.5509 0.232 Uiso 0.40 1 calc PR D 1
C243 C 0.0156(3) 0.7567(3) 0.5384(2) 0.155(3) Uani 0.60 1 d PD D 2
H24A H 0.0201 0.7798 0.5007 0.232 Uiso 0.60 1 calc PR D 2
H24B H -0.0226 0.7603 0.5591 0.232 Uiso 0.60 1 calc PR D 2
H24C H 0.0278 0.7186 0.5402 0.232 Uiso 0.60 1 calc PR D 2
C244 C 0.0305(4) 0.83472(14) 0.5577(2) 0.155(3) Uani 0.60 1 d PD D 2
H24D H 0.0350 0.8568 0.5197 0.232 Uiso 0.60 1 calc PR D 2
H24E H 0.0522 0.8469 0.5722 0.232 Uiso 0.60 1 calc PR D 2
H24F H -0.0076 0.8389 0.5784 0.232 Uiso 0.60 1 calc PR D 2
C245 C 0.10852(19) 0.7691(3) 0.52919(19) 0.155(3) Uani 0.60 1 d PD D 2
H24G H 0.1125 0.7921 0.4915 0.232 Uiso 0.60 1 calc PR D 2
H24H H 0.1206 0.7310 0.5310 0.232 Uiso 0.60 1 calc PR D 2
H24I H 0.1304 0.7807 0.5439 0.232 Uiso 0.60 1 calc PR D 2
C146 C 0.0539(2) 0.8223(3) 0.8155(3) 0.068(2) Uani 1 1 d . . .
C147 C 0.10608(13) 0.83647(17) 0.8105(2) 0.0962(11) Uani 1 1 d G . .
C148 C 0.13944(17) 0.79887(13) 0.83967(18) 0.0962(11) Uani 1 1 d G . .
H14K H 0.1282 0.7645 0.8636 0.115 Uiso 1 1 calc R . .
C149 C 0.18932(16) 0.81158(15) 0.83382(19) 0.0962(11) Uani 1 1 d G . .
C150 C 0.20584(13) 0.86188(17) 0.7988(2) 0.0962(11) Uani 1 1 d G . .
H15B H 0.2399 0.8706 0.7948 0.115 Uiso 1 1 calc R . .
C151 C 0.17248(16) 0.89948(13) 0.76962(18) 0.0962(11) Uani 1 1 d G . .
H15C H 0.1838 0.9339 0.7457 0.115 Uiso 1 1 calc R . .
C152 C 0.12260(15) 0.88677(15) 0.77547(18) 0.0962(11) Uani 1 1 d G . .
H15D H 0.0998 0.9125 0.7555 0.115 Uiso 1 1 calc R . .
C153 C 0.2234(3) 0.7739(3) 0.8645(3) 0.086(3) Uani 1 1 d . . .
C154 C 0.2505(2) 0.7457(3) 0.8898(3) 0.071(2) Uani 1 1 d . . .
C155 C 0.28401(16) 0.70733(16) 0.92069(15) 0.0577(19) Uani 1 1 d G . .
C156 C 0.27410(13) 0.65312(18) 0.94450(17) 0.061(2) Uani 1 1 d G . .
H15E H 0.2458 0.6417 0.9393 0.074 Uiso 1 1 calc R . .
C157 C 0.30556(16) 0.61555(13) 0.97586(16) 0.0516(18) Uani 1 1 d G . .
C158 C 0.34693(15) 0.63219(17) 0.98342(15) 0.062(2) Uani 1 1 d G . .
H15F H 0.3684 0.6065 1.0049 0.075 Uiso 1 1 calc R . .
C159 C 0.35684(14) 0.6864(2) 0.95961(18) 0.084(2) Uani 1 1 d G . .
H15G H 0.3851 0.6978 0.9648 0.101 Uiso 1 1 calc R . .
C160 C 0.32538(18) 0.72397(13) 0.92825(17) 0.069(2) Uani 1 1 d G . .
H16A H 0.3321 0.7610 0.9120 0.083 Uiso 1 1 calc R . .
C161 C 0.2967(3) 0.5540(3) 1.0002(3) 0.068(2) Uani 1 1 d . . .
C162 C -0.0379(3) 0.4954(3) 0.7474(4) 0.075(3) Uani 1 1 d . . .
C163 C -0.09903(12) 0.50228(15) 0.7642(2) 0.0538(19) Uani 1 1 d G . .
C164 C -0.12418(18) 0.50520(15) 0.72726(14) 0.066(2) Uani 1 1 d G . .
H16B H -0.1031 0.5013 0.6933 0.080 Uiso 1 1 calc R . .
C165 C -0.18015(18) 0.51389(15) 0.74005(17) 0.069(2) Uani 1 1 d GD . .
C166 C -0.21096(12) 0.51965(15) 0.78977(19) 0.0565(19) Uani 1 1 d G . .
H16C H -0.2492 0.5256 0.7985 0.068 Uiso 1 1 calc R . .
C167 C -0.18581(19) 0.51672(15) 0.82671(13) 0.0564(19) Uani 1 1 d G . .
C168 C -0.1298(2) 0.50804(15) 0.81392(17) 0.0563(19) Uani 1 1 d G . .
H16D H -0.1127 0.5060 0.8392 0.068 Uiso 1 1 calc R . .
C169 C -0.2178(3) 0.5253(2) 0.8770(3) 0.0576(8) Uani 1 1 d . . .
C170 C -0.20582(14) 0.51444(16) 0.69873(15) 0.125(3) Uani 1 1 d D . .
C171 C -0.1911(2) 0.4593(2) 0.6891(3) 0.156(2) Uani 1 1 d D . .
H17A H -0.2077 0.4602 0.6626 0.234 Uiso 1 1 calc R . .
H17B H -0.2044 0.4304 0.7232 0.234 Uiso 1 1 calc R . .
H17C H -0.1518 0.4519 0.6754 0.234 Uiso 1 1 calc R . .
C172 C -0.1856(2) 0.5591(2) 0.64476(16) 0.156(2) Uani 1 1 d D . .
H17D H -0.2025 0.5591 0.6188 0.234 Uiso 1 1 calc R . .
H17E H -0.1463 0.5520 0.6307 0.234 Uiso 1 1 calc R . .
H17F H -0.1952 0.5947 0.6502 0.234 Uiso 1 1 calc R . .
C173 C -0.26743(14) 0.5255(3) 0.7193(2) 0.156(2) Uani 1 1 d D . .
H17G H -0.2833 0.5260 0.6924 0.234 Uiso 1 1 calc R . .
H17H H -0.2774 0.5609 0.7252 0.234 Uiso 1 1 calc R . .
H17I H -0.2810 0.4968 0.7533 0.234 Uiso 1 1 calc R . .
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
O1 Cu1 O11 90.24(19) . .
O1 Cu1 O13 88.97(17) . .
O11 Cu1 O13 170.02(19) . .
O1 Cu1 O21 170.82(18) . .
O11 Cu1 O21 90.74(19) . .
O13 Cu1 O21 88.49(18) . .
O1 Cu1 O49 95.35(18) . .
O11 Cu1 O49 88.81(17) . .
O13 Cu1 O49 101.17(17) . .
O21 Cu1 O49 93.79(18) . .
O1 Cu1 Cu2 86.41(13) . .
O11 Cu1 Cu2 83.46(14) . .
O13 Cu1 Cu2 86.57(13) . .
O21 Cu1 Cu2 84.63(14) . .
O49 Cu1 Cu2 172.08(12) . .
O14 Cu2 O2 89.87(17) . .
O14 Cu2 O12 169.60(19) . .
O2 Cu2 O12 89.26(16) . .
O14 Cu2 O22 89.03(18) . .
O2 Cu2 O22 168.03(19) . .
O12 Cu2 O22 89.67(17) . .
O14 Cu2 O50 92.55(18) . .
O2 Cu2 O50 99.23(18) . .
O12 Cu2 O50 97.82(17) . .
O22 Cu2 O50 92.72(19) . .
O14 Cu2 Cu1 83.74(14) . .
O2 Cu2 Cu1 83.96(13) . .
O12 Cu2 Cu1 85.86(13) . .
O22 Cu2 Cu1 84.07(15) . .
O50 Cu2 Cu1 175.13(12) . .
O9 Cu3 O15 172.7(2) . 2_656
O9 Cu3 O7 88.48(18) . .
O15 Cu3 O7 89.40(18) 2_656 .
O9 Cu3 O17 89.0(2) . 2_656
O15 Cu3 O17 91.18(19) 2_656 2_656
O7 Cu3 O17 164.8(2) . 2_656
O9 Cu3 O53 98.34(18) . .
O15 Cu3 O53 88.99(17) 2_656 .
O7 Cu3 O53 107.16(18) . .
O17 Cu3 O53 88.01(19) 2_656 .
O9 Cu3 Cu4 89.19(15) . .
O15 Cu3 Cu4 83.59(14) 2_656 .
O7 Cu3 Cu4 83.12(13) . .
O17 Cu3 Cu4 81.89(15) 2_656 .
O53 Cu3 Cu4 167.31(12) . .
O8 Cu4 O16 90.30(19) . 2_656
O8 Cu4 O18 172.64(19) . 2_656
O16 Cu4 O18 90.06(18) 2_656 2_656
O8 Cu4 O10 88.68(18) . .
O16 Cu4 O10 164.87(19) 2_656 .
O18 Cu4 O10 89.06(17) 2_656 .
O8 Cu4 O54 93.72(19) . .
O16 Cu4 O54 99.97(18) 2_656 .
O18 Cu4 O54 93.45(18) 2_656 .
O10 Cu4 O54 95.16(18) . .
O8 Cu4 Cu3 85.65(14) . .
O16 Cu4 Cu3 84.98(15) 2_656 .
O18 Cu4 Cu3 87.06(14) 2_656 .
O10 Cu4 Cu3 79.90(13) . .
O54 Cu4 Cu3 175.02(12) . .
O23 Cu5 O19 89.5(2) 2_656 .
O23 Cu5 O5 88.4(2) 2_656 .
O19 Cu5 O5 169.6(2) . .
O23 Cu5 O3 168.5(2) 2_656 .
O19 Cu5 O3 88.5(2) . .
O5 Cu5 O3 91.5(2) . .
O23 Cu5 O51 93.0(2) 2_656 .
O19 Cu5 O51 99.6(2) . .
O5 Cu5 O51 90.66(18) . .
O3 Cu5 O51 98.5(2) . .
O23 Cu5 Cu6 81.28(16) 2_656 .
O19 Cu5 Cu6 87.15(17) . .
O5 Cu5 Cu6 82.50(14) . .
O3 Cu5 Cu6 87.30(16) . .
O51 Cu5 Cu6 171.18(13) . .
O24 Cu6 O4 169.1(2) 2_656 .
O24 Cu6 O6 89.11(18) 2_656 .
O4 Cu6 O6 90.14(17) . .
O24 Cu6 O20 88.34(18) 2_656 .
O4 Cu6 O20 89.85(18) . .
O6 Cu6 O20 166.4(2) . .
O24 Cu6 O52 100.26(19) 2_656 .
O4 Cu6 O52 90.49(19) . .
O6 Cu6 O52 103.44(19) . .
O20 Cu6 O52 90.19(18) . .
O24 Cu6 Cu5 87.48(15) 2_656 .
O4 Cu6 Cu5 81.63(15) . .
O6 Cu6 Cu5 85.40(15) . .
O20 Cu6 Cu5 81.12(14) . .
O52 Cu6 Cu5 168.23(13) . .
O45 Cu7 O33 171.2(2) . .
O45 Cu7 O31 92.0(2) . .
O33 Cu7 O31 87.7(2) . .
O45 Cu7 O43 90.31(19) . .
O33 Cu7 O43 88.1(2) . .
O31 Cu7 O43 167.5(2) . .
O45 Cu7 O55 94.64(19) . .
O33 Cu7 O55 94.0(2) . .
O31 Cu7 O55 101.1(2) . .
O43 Cu7 O55 90.97(19) . .
O45 Cu7 Cu8 85.00(15) . .
O33 Cu7 Cu8 86.22(16) . .
O31 Cu7 Cu8 83.89(17) . .
O43 Cu7 Cu8 84.06(15) . .
O55 Cu7 Cu8 175.02(12) . .
O32 Cu8 O44 169.8(2) . .
O32 Cu8 O46 90.05(19) . .
O44 Cu8 O46 89.49(18) . .
O32 Cu8 O34 90.22(19) . .
O44 Cu8 O34 88.15(18) . .
O46 Cu8 O34 168.1(2) . .
O32 Cu8 O56 96.63(19) . .
O44 Cu8 O56 93.55(19) . .
O46 Cu8 O56 91.7(2) . .
O34 Cu8 O56 100.14(19) . .
O32 Cu8 Cu7 84.74(15) . .
O44 Cu8 Cu7 85.09(15) . .
O46 Cu8 Cu7 85.22(16) . .
O34 Cu8 Cu7 82.95(15) . .
O56 Cu8 Cu7 176.59(12) . .
O41 Cu9 O29 170.6(2) 2_567 .
O41 Cu9 O27 88.7(2) 2_567 .
O29 Cu9 O27 89.81(19) . .
O41 Cu9 O39 90.38(19) 2_567 2_567
O29 Cu9 O39 88.95(19) . 2_567
O27 Cu9 O39 166.99(18) . 2_567
O41 Cu9 O57 90.3(2) 2_567 .
O29 Cu9 O57 99.07(19) . .
O27 Cu9 O57 92.29(18) . .
O39 Cu9 O57 100.70(18) 2_567 .
O41 Cu9 Cu10 83.50(15) 2_567 .
O29 Cu9 Cu10 87.10(15) . .
O27 Cu9 Cu10 81.95(13) . .
O39 Cu9 Cu10 85.05(13) 2_567 .
O57 Cu9 Cu10 171.57(13) . .
O40 Cu10 O42 89.84(19) 2_567 2_567
O40 Cu10 O28 169.86(18) 2_567 .
O42 Cu10 O28 90.65(19) 2_567 .
O40 Cu10 O30 88.29(19) 2_567 .
O42 Cu10 O30 166.83(19) 2_567 .
O28 Cu10 O30 88.93(18) . .
O40 Cu10 O58 93.46(18) 2_567 .
O42 Cu10 O58 99.43(19) 2_567 .
O28 Cu10 O58 96.45(18) . .
O30 Cu10 O58 93.69(18) . .
O40 Cu10 Cu9 83.27(13) 2_567 .
O42 Cu10 Cu9 85.89(15) 2_567 .
O28 Cu10 Cu9 86.66(13) . .
O30 Cu10 Cu9 80.95(14) . .
O58 Cu10 Cu9 173.77(13) . .
O35 Cu11 O37 88.72(19) . .
O35 Cu11 O25 91.24(18) . .
O37 Cu11 O25 168.81(17) . .
O35 Cu11 O47 168.10(16) . 2_567
O37 Cu11 O47 88.66(17) . 2_567
O25 Cu11 O47 89.09(17) . 2_567
O35 Cu11 O59 98.51(18) . .
O37 Cu11 O59 92.16(17) . .
O25 Cu11 O59 98.91(17) . .
O47 Cu11 O59 93.19(17) 2_567 .
O35 Cu11 Cu12 85.30(13) . .
O37 Cu11 Cu12 86.04(12) . .
O25 Cu11 Cu12 82.80(12) . .
O47 Cu11 Cu12 82.94(12) 2_567 .
O59 Cu11 Cu12 175.76(12) . .
O48 Cu12 O38 88.68(18) 2_567 .
O48 Cu12 O26 89.46(17) 2_567 .
O38 Cu12 O26 168.14(17) . .
O48 Cu12 O36 169.05(17) 2_567 .
O38 Cu12 O36 89.16(19) . .
O26 Cu12 O36 90.45(18) . .
O48 Cu12 O60 100.16(17) 2_567 .
O38 Cu12 O60 92.97(17) . .
O26 Cu12 O60 98.89(17) . .
O36 Cu12 O60 90.67(19) . .
O48 Cu12 Cu11 85.47(12) 2_567 .
O38 Cu12 Cu11 82.29(12) . .
O26 Cu12 Cu11 85.89(12) . .
O36 Cu12 Cu11 83.61(14) . .
O60 Cu12 Cu11 172.59(14) . .
C1 O1 Cu1 121.9(5) . .
C1 O2 Cu2 119.7(4) . .
C16 O3 Cu5 116.8(6) . .
C16 O4 Cu6 121.3(5) . .
C17 O5 Cu5 125.1(5) . .
C17 O6 Cu6 121.3(4) . .
C24 O7 Cu3 122.8(5) . .
C24 O8 Cu4 121.2(4) . .
C29 O9 Cu3 118.6(4) . .
C29 O10 Cu4 125.6(4) . .
C44 O11 Cu1 123.6(4) . .
C44 O12 Cu2 117.7(4) . .
C45 O13 Cu1 119.0(4) . .
C45 O14 Cu2 123.3(4) . .
C52 O15 Cu3 124.8(5) . 2_656
C52 O16 Cu4 120.3(4) . 2_656
C57 O17 Cu3 123.5(5) . 2_656
C57 O18 Cu4 118.1(4) . 2_656
C72 O19 Cu5 119.8(5) . .
C72 O20 Cu6 126.3(5) . .
C73 O21 Cu1 122.0(5) . .
C73 O22 Cu2 121.2(5) . .
C80 O23 Cu5 124.5(5) . 2_656
C80 O24 Cu6 114.8(5) . 2_656
C113 O25 Cu11 123.0(4) . .
C113 O26 Cu12 120.1(4) . .
C106 O27 Cu9 127.0(4) . .
C106 O28 Cu10 118.6(4) . .
C105 O29 Cu9 122.2(5) . .
C105 O30 Cu10 125.9(6) . .
C90 O31 Cu7 120.7(6) . .
C90 O32 Cu8 119.3(5) . .
C133 O33 Cu7 120.8(5) . .
C133 O34 Cu8 121.3(5) . .
C118 O35 Cu11 122.3(5) . .
C118 O36 Cu12 120.3(5) . .
C161 O37 Cu11 119.1(4) . .
C161 O38 Cu12 122.5(4) . .
C146 O39 Cu9 122.3(4) . 2_567
C146 O40 Cu10 124.2(4) . 2_567
C141 O41 Cu9 125.6(5) . 2_567
C141 O42 Cu10 122.7(5) . 2_567
C134 O43 Cu7 121.5(6) . .
C134 O44 Cu8 119.5(5) . .
C162 O45 Cu7 122.2(5) . .
C162 O46 Cu8 119.9(5) . .
C169 O47 Cu11 123.7(4) . 2_567
C169 O48 Cu12 124.8(4) . 2_567
O1 C1 O2 127.9(7) . .
O1 C1 C2 121.1(7) . .
O2 C1 C2 111.0(6) . .
C3 C2 C7 120.0 . .
C3 C2 C1 118.1(5) . .
C7 C2 C1 121.9(5) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C8 121.0(6) . .
C5 C6 C8 118.9(6) . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
C9 C8 C6 176.6(10) . .
C8 C9 C10 178.5(10) . .
C11 C10 C15 120.0 . .
C11 C10 C9 122.1(7) . .
C15 C10 C9 117.9(7) . .
C12 C11 C10 120.0 . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 C16 124.9(6) . .
C13 C14 C16 115.1(6) . .
C14 C15 C10 120.0 . .
C14 C15 H15A 120.0 . .
C10 C15 H15A 120.0 . .
O3 C16 O4 131.7(9) . .
O3 C16 C14 119.2(7) . .
O4 C16 C14 109.1(7) . .
O5 C17 O6 124.5(7) . .
O5 C17 C18 118.3(7) . .
O6 C17 C18 117.1(7) . .
C19 C18 C23 120.0 . .
C19 C18 C17 119.2(5) . .
C23 C18 C17 120.5(5) . .
C18 C19 C20 120.0 . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 C25 116.6(3) . .
C19 C20 C25 123.3(3) . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 C24 120.8(5) . .
C23 C22 C24 119.0(5) . .
C22 C23 C18 120.0 . .
C22 C23 H23A 120.0 . .
C18 C23 H23A 120.0 . .
O8 C24 O7 127.0(7) . .
O8 C24 C22 117.0(6) . .
O7 C24 C22 115.9(7) . .
C27 C25 C26 108.6(4) . .
C27 C25 C28 108.6(3) . .
C26 C25 C28 108.6(3) . .
C27 C25 C20 110.3(3) . .
C26 C25 C20 110.3(3) . .
C28 C25 C20 110.3(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O10 C29 O9 126.6(7) . .
O10 C29 C30 115.3(7) . .
O9 C29 C30 118.1(6) . .
C31 C30 C35 120.0 . .
C31 C30 C29 119.9(4) . .
C35 C30 C29 120.2(4) . .
C32 C31 C30 120.0 . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 C36 121.8(4) . .
C35 C34 C36 118.1(4) . .
C34 C35 C30 120.0 . .
C34 C35 H35A 120.0 . .
C30 C35 H35A 120.0 . .
C37 C36 C34 179.2(13) . .
C36 C37 C38 176.7(12) . .
C39 C38 C43 120.0 . .
C39 C38 C37 119.7(4) . .
C43 C38 C37 120.3(4) . .
C40 C39 C38 120.0 . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41A 120.0 . .
C42 C41 H41A 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 C44 117.5(5) . .
C43 C42 C44 122.4(5) . .
C42 C43 C38 120.0 . .
C42 C43 H43A 120.0 . .
C38 C43 H43A 120.0 . .
O11 C44 O12 129.1(6) . .
O11 C44 C42 119.9(6) . .
O12 C44 C42 110.9(6) . .
O13 C45 O14 127.2(6) . .
O13 C45 C46 115.6(6) . .
O14 C45 C46 117.2(6) . .
C47 C46 C51 120.0 . .
C47 C46 C45 120.8(5) . .
C51 C46 C45 119.1(5) . .
C48 C47 C46 120.0 . .
C48 C47 H47A 120.0 . .
C46 C47 H47A 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 C53 119.0(3) . .
C49 C48 C53 121.0(3) . .
C48 C49 C50 120.0 . .
C48 C49 H49A 120.0 . .
C50 C49 H49A 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 C52 122.2(5) . .
C49 C50 C52 117.7(5) . .
C50 C51 C46 120.0 . .
C50 C51 H51A 120.0 . .
C46 C51 H51A 120.0 . .
O15 C52 O16 125.6(6) . .
O15 C52 C50 117.9(7) . .
O16 C52 C50 116.3(6) . .
C54 C53 C56' 136.67(19) . .
C56' C53 C54' 108.69(9) . .
C54 C53 C56 108.70(8) . .
C56' C53 C56 69.5(4) . .
C54' C53 C56 136.71(19) . .
C54 C53 C48 110.38(8) . .
C56' C53 C48 110.38(8) . .
C54' C53 C48 110.36(9) . .
C56 C53 C48 110.36(8) . .
C54 C53 C55 108.60(9) . .
C54' C53 C55 69.8(4) . .
C56 C53 C55 108.54(8) . .
C48 C53 C55 110.21(9) . .
C54 C53 C55' 69.7(4) . .
C56' C53 C55' 108.58(8) . .
C54' C53 C55' 108.57(8) . .
C48 C53 C55' 110.20(8) . .
C55 C53 C55' 136.98(19) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C53 C54' H54D 109.5 . .
C53 C54' H54E 109.5 . .
H54D C54' H54E 109.5 . .
C53 C54' H54F 109.5 . .
H54D C54' H54F 109.5 . .
H54E C54' H54F 109.5 . .
C53 C55' H55D 109.5 . .
C53 C55' H55E 109.5 . .
H55D C55' H55E 109.5 . .
C53 C55' H55F 109.5 . .
H55D C55' H55F 109.5 . .
H55E C55' H55F 109.5 . .
C53 C56' H56D 109.5 . .
C53 C56' H56E 109.5 . .
H56D C56' H56E 109.5 . .
C53 C56' H56F 109.5 . .
H56D C56' H56F 109.5 . .
H56E C56' H56F 109.5 . .
O17 C57 O18 129.2(7) . .
O17 C57 C58 117.1(7) . .
O18 C57 C58 113.7(7) . .
C59 C58 C63 120.0 . .
C59 C58 C57 118.5(5) . .
C63 C58 C57 121.5(5) . .
C60 C59 C58 120.0 . .
C60 C59 H59A 120.0 . .
C58 C59 H59A 120.0 . .
C59 C60 C61 120.0 . .
C59 C60 H60A 120.0 . .
C61 C60 H60A 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61A 120.0 . .
C60 C61 H61A 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 C64 119.6(5) . .
C61 C62 C64 120.4(5) . .
C62 C63 C58 120.0 . .
C62 C63 H63A 120.0 . .
C58 C63 H63A 120.0 . .
C65 C64 C62 177.8(8) . .
C64 C65 C66 177.7(8) . .
C67 C66 C71 120.0 . .
C67 C66 C65 120.4(5) . .
C71 C66 C65 119.6(5) . .
C66 C67 C68 120.0 . .
C66 C67 H67A 120.0 . .
C68 C67 H67A 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68A 120.0 . .
C69 C68 H68A 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 H69A 120.0 . .
C68 C69 H69A 120.0 . .
C71 C70 C69 120.0 . .
C71 C70 C72 118.7(6) . .
C69 C70 C72 121.3(6) . .
C70 C71 C66 120.0 . .
C70 C71 H71A 120.0 . .
C66 C71 H71A 120.0 . .
O20 C72 O19 125.0(7) . .
O20 C72 C70 117.3(8) . .
O19 C72 C70 117.7(7) . .
O21 C73 O22 126.7(8) . .
O21 C73 C74 118.5(7) . .
O22 C73 C74 114.6(7) . .
C75 C74 C79 120.0 . .
C75 C74 C73 122.3(6) . .
C79 C74 C73 117.3(6) . .
C74 C75 C76 120.0 . .
C74 C75 H75A 120.0 . .
C76 C75 H75A 120.0 . .
C77 C76 C75 120.0 . .
C77 C76 C80 117.3(6) . .
C75 C76 C80 122.7(6) . .
C76 C77 C78 120.0 . .
C76 C77 H77A 120.0 . .
C78 C77 H77A 120.0 . .
C79 C78 C77 120.0 . .
C79 C78 C81 119.7(4) . .
C77 C78 C81 120.3(4) . .
C78 C79 C74 120.0 . .
C78 C79 H79A 120.0 . .
C74 C79 H79A 120.0 . .
O23 C80 O24 131.1(8) . .
O23 C80 C76 117.1(8) . .
O24 C80 C76 111.8(7) . .
C82 C81 C82' 135.9(3) . .
C82 C81 C83 108.68(9) . .
C82' C81 C83 71.5(6) . .
C82' C81 C83' 108.65(9) . .
C83 C81 C83' 136.1(3) . .
C82 C81 C84' 71.6(6) . .
C82' C81 C84' 108.62(9) . .
C83' C81 C84' 108.58(8) . .
C82 C81 C84 108.62(8) . .
C83 C81 C84 108.58(9) . .
C83' C81 C84 71.7(6) . .
C84' C81 C84 136.1(3) . .
C82 C81 C78 110.39(9) . .
C82' C81 C78 110.36(8) . .
C83 C81 C78 110.28(8) . .
C83' C81 C78 110.31(8) . .
C84' C81 C78 110.27(8) . .
C84 C81 C78 110.25(8) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C81 C82' H82D 109.5 . .
C81 C82' H82E 109.5 . .
H82D C82' H82E 109.5 . .
C81 C82' H82F 109.5 . .
H82D C82' H82F 109.5 . .
H82E C82' H82F 109.5 . .
C81 C83' H83D 109.5 . .
C81 C83' H83E 109.5 . .
H83D C83' H83E 109.5 . .
C81 C83' H83F 109.5 . .
H83D C83' H83F 109.5 . .
H83E C83' H83F 109.5 . .
C81 C84' H84D 109.5 . .
C81 C84' H84E 109.5 . .
H84D C84' H84E 109.5 . .
C81 C84' H84F 109.5 . .
H84D C84' H84F 109.5 . .
H84E C84' H84F 109.5 . .
O31 C90 O32 129.8(8) . .
O31 C90 C91 116.0(8) . .
O32 C90 C91 114.0(8) . .
C92 C91 C96 120.0 . .
C92 C91 C90 119.0(7) . .
C96 C91 C90 120.9(7) . .
C93 C92 C91 120.0 . .
C93 C92 H92A 120.0 . .
C91 C92 H92A 120.0 . .
C92 C93 C94 120.0 . .
C92 C93 H93A 120.0 . .
C94 C93 H93A 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94A 120.0 . .
C93 C94 H94A 120.0 . .
C96 C95 C94 120.0 . .
C96 C95 C97 121.8(7) . .
C94 C95 C97 118.2(7) . .
C95 C96 C91 120.0 . .
C95 C96 H96A 120.0 . .
C91 C96 H96A 120.0 . .
C98 C97 C95 176.9(12) . .
C97 C98 C99 178.5(14) . .
C100 C99 C104 120.0 . .
C100 C99 C98 122.3(5) . .
C104 C99 C98 117.7(6) . .
C99 C100 C101 120.0 . .
C99 C100 H10A 120.0 . .
C101 C100 H10A 120.0 . .
C100 C101 C102 120.0 . .
C100 C101 H10B 120.0 . .
C102 C101 H10B 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 H10C 120.0 . .
C103 C102 H10C 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 C105 120.9(6) . .
C102 C103 C105 119.1(6) . .
C103 C104 C99 120.0 . .
C103 C104 H10D 120.0 . .
C99 C104 H10D 120.0 . .
O29 C105 O30 123.8(9) . .
O29 C105 C103 121.4(8) . .
O30 C105 C103 114.8(9) . .
O27 C106 O28 125.6(6) . .
O27 C106 C107 122.3(6) . .
O28 C106 C107 112.1(6) . .
C108 C107 C112 120.0 . .
C108 C107 C106 116.1(4) . .
C112 C107 C106 123.5(4) . .
C109 C108 C107 120.0 . .
C109 C108 H10E 120.0 . .
C107 C108 H10E 120.0 . .
C108 C109 C110 120.0 . .
C108 C109 C114 119.7(3) . .
C110 C109 C114 120.2(3) . .
C111 C110 C109 120.0 . .
C111 C110 H11B 120.0 . .
C109 C110 H11B 120.0 . .
C112 C111 C110 120.0 . .
C112 C111 C113 119.1(4) . .
C110 C111 C113 120.4(4) . .
C111 C112 C107 120.0 . .
C111 C112 H11C 120.0 . .
C107 C112 H11C 120.0 . .
O26 C113 O25 127.4(6) . .
O26 C113 C111 116.7(6) . .
O25 C113 C111 115.8(6) . .
C115 C114 C117 108.67(8) . .
C115 C114 C215 128.2(6) . .
C117 C114 C216 85.7(9) . .
C215 C114 C216 108.63(8) . .
C115 C114 C217 85.6(9) . .
C117 C114 C217 128.2(6) . .
C215 C114 C217 108.62(8) . .
C216 C114 C217 108.61(8) . .
C115 C114 C116 108.63(8) . .
C117 C114 C116 108.58(8) . .
C215 C114 C116 85.6(9) . .
C216 C114 C116 128.2(6) . .
C115 C114 C109 110.34(8) . .
C117 C114 C109 110.30(9) . .
C215 C114 C109 110.33(9) . .
C216 C114 C109 110.29(9) . .
C217 C114 C109 110.30(9) . .
C116 C114 C109 110.28(8) . .
C114 C115 H11D 109.5 . .
C114 C115 H11E 109.5 . .
H11D C115 H11E 109.5 . .
C114 C115 H11F 109.5 . .
H11D C115 H11F 109.5 . .
H11E C115 H11F 109.5 . .
C114 C116 H11G 109.5 . .
C114 C116 H11H 109.5 . .
H11G C116 H11H 109.5 . .
C114 C116 H11I 109.5 . .
H11G C116 H11I 109.5 . .
H11H C116 H11I 109.5 . .
C114 C117 H11J 109.5 . .
C114 C117 H11K 109.5 . .
H11J C117 H11K 109.5 . .
C114 C117 H11L 109.5 . .
H11J C117 H11L 109.5 . .
H11K C117 H11L 109.5 . .
C114 C215 H21B 109.5 . .
C114 C215 H21C 109.5 . .
H21B C215 H21C 109.5 . .
C114 C215 H21D 109.5 . .
H21B C215 H21D 109.5 . .
H21C C215 H21D 109.5 . .
C114 C217 H21E 109.5 . .
C114 C217 H21F 109.5 . .
H21E C217 H21F 109.5 . .
C114 C217 H21G 109.5 . .
H21E C217 H21G 109.5 . .
H21F C217 H21G 109.5 . .
C114 C216 H21H 109.5 . .
C114 C216 H21I 109.5 . .
H21H C216 H21I 109.5 . .
C114 C216 H21J 109.5 . .
H21H C216 H21J 109.5 . .
H21I C216 H21J 109.5 . .
O35 C118 O36 128.2(7) . .
O35 C118 C119 119.4(7) . .
O36 C118 C119 112.3(6) . .
C120 C119 C124 120.0 . .
C120 C119 C118 119.5(5) . .
C124 C119 C118 120.5(5) . .
C119 C120 C121 120.0 . .
C119 C120 H12B 120.0 . .
C121 C120 H12B 120.0 . .
C122 C121 C120 120.0 . .
C122 C121 H12C 120.0 . .
C120 C121 H12C 120.0 . .
C121 C122 C123 120.0 . .
C121 C122 H12D 120.0 . .
C123 C122 H12D 120.0 . .
C124 C123 C122 120.0 . .
C124 C123 C125 118.9(5) . .
C122 C123 C125 121.1(5) . .
C123 C124 C119 120.0 . .
C123 C124 H12E 120.0 . .
C119 C124 H12E 120.0 . .
C126 C125 C123 175.4(8) . .
C125 C126 C127 175.9(8) . .
C128 C127 C132 120.0 . .
C128 C127 C126 120.8(5) . .
C132 C127 C126 119.1(5) . .
C127 C128 C129 120.0 . .
C127 C128 H12F 120.0 . .
C129 C128 H12F 120.0 . .
C130 C129 C128 120.0 . .
C130 C129 H12G 120.0 . .
C128 C129 H12G 120.0 . .
C131 C130 C129 120.0 . .
C131 C130 H13B 120.0 . .
C129 C130 H13B 120.0 . .
C132 C131 C130 120.0 . .
C132 C131 C133 123.4(5) . .
C130 C131 C133 116.5(5) . .
C131 C132 C127 120.0 . .
C131 C132 H13C 120.0 . .
C127 C132 H13C 120.0 . .
O33 C133 O34 128.7(7) . .
O33 C133 C131 119.3(7) . .
O34 C133 C131 112.0(7) . .
O43 C134 O44 129.8(8) . .
O43 C134 C135 120.4(9) . .
O44 C134 C135 109.7(8) . .
C136 C135 C140 120.0 . .
C136 C135 C134 113.2(5) . .
C140 C135 C134 126.7(5) . .
C137 C136 C135 120.0 . .
C137 C136 H13D 120.0 . .
C135 C136 H13D 120.0 . .
C136 C137 C138 120.0 . .
C136 C137 C142 119.3(3) . .
C138 C137 C142 120.7(3) . .
C139 C138 C137 120.0 . .
C139 C138 H13E 120.0 . .
C137 C138 H13E 120.0 . .
C140 C139 C138 120.0 . .
C140 C139 C141 118.0(5) . .
C138 C139 C141 121.8(5) . .
C139 C140 C135 120.0 . .
C139 C140 H14A 120.0 . .
C135 C140 H14A 120.0 . .
O42 C141 O41 122.2(8) . .
O42 C141 C139 120.6(8) . .
O41 C141 C139 117.2(8) . .
C244 C142 C143 128.3(4) . .
C143 C142 C144 108.65(8) . .
C244 C142 C245 108.63(8) . .
C144 C142 C245 85.5(6) . .
C244 C142 C243 108.66(8) . .
C143 C142 C243 85.3(6) . .
C144 C142 C243 128.4(4) . .
C245 C142 C243 108.56(9) . .
C244 C142 C145 85.4(6) . .
C143 C142 C145 108.64(9) . .
C144 C142 C145 108.56(8) . .
C245 C142 C145 128.4(4) . .
C244 C142 C137 110.35(8) . .
C143 C142 C137 110.38(9) . .
C144 C142 C137 110.28(8) . .
C245 C142 C137 110.29(8) . .
C243 C142 C137 110.30(9) . .
C145 C142 C137 110.28(8) . .
C142 C143 H14B 109.5 . .
C142 C143 H14C 109.5 . .
H14B C143 H14C 109.5 . .
C142 C143 H14D 109.5 . .
H14B C143 H14D 109.5 . .
H14C C143 H14D 109.5 . .
C142 C144 H14E 109.5 . .
C142 C144 H14F 109.5 . .
H14E C144 H14F 109.5 . .
C142 C144 H14G 109.5 . .
H14E C144 H14G 109.5 . .
H14F C144 H14G 109.5 . .
C142 C145 H14H 109.5 . .
C142 C145 H14I 109.5 . .
H14H C145 H14I 109.5 . .
C142 C145 H14J 109.5 . .
H14H C145 H14J 109.5 . .
H14I C145 H14J 109.5 . .
C142 C243 H24A 109.5 . .
C142 C243 H24B 109.5 . .
H24A C243 H24B 109.5 . .
C142 C243 H24C 109.5 . .
H24A C243 H24C 109.5 . .
H24B C243 H24C 109.5 . .
C142 C244 H24D 109.5 . .
C142 C244 H24E 109.5 . .
H24D C244 H24E 109.5 . .
C142 C244 H24F 109.5 . .
H24D C244 H24F 109.5 . .
H24E C244 H24F 109.5 . .
C142 C245 H24G 109.5 . .
C142 C245 H24H 109.5 . .
H24G C245 H24H 109.5 . .
C142 C245 H24I 109.5 . .
H24G C245 H24I 109.5 . .
H24H C245 H24I 109.5 . .
O39 C146 O40 125.1(6) . .
O39 C146 C147 118.2(6) . .
O40 C146 C147 116.6(6) . .
C148 C147 C152 120.0 . .
C148 C147 C146 119.9(4) . .
C152 C147 C146 120.0(4) . .
C149 C148 C147 120.0 . .
C149 C148 H14K 120.0 . .
C147 C148 H14K 120.0 . .
C148 C149 C150 120.0 . .
C148 C149 C153 120.6(4) . .
C150 C149 C153 119.4(4) . .
C151 C150 C149 120.0 . .
C151 C150 H15B 120.0 . .
C149 C150 H15B 120.0 . .
C150 C151 C152 120.0 . .
C150 C151 H15C 120.0 . .
C152 C151 H15C 120.0 . .
C151 C152 C147 120.0 . .
C151 C152 H15D 120.0 . .
C147 C152 H15D 120.0 . .
C154 C153 C149 177.0(9) . .
C153 C154 C155 176.2(8) . .
C156 C155 C160 120.0 . .
C156 C155 C154 119.3(4) . .
C160 C155 C154 120.6(4) . .
C155 C156 C157 120.0 . .
C155 C156 H15E 120.0 . .
C157 C156 H15E 120.0 . .
C156 C157 C158 120.0 . .
C156 C157 C161 120.2(5) . .
C158 C157 C161 119.7(5) . .
C157 C158 C159 120.0 . .
C157 C158 H15F 120.0 . .
C159 C158 H15F 120.0 . .
C158 C159 C160 120.0 . .
C158 C159 H15G 120.0 . .
C160 C159 H15G 120.0 . .
C159 C160 C155 120.0 . .
C159 C160 H16A 120.0 . .
C155 C160 H16A 120.0 . .
O37 C161 O38 129.8(6) . .
O37 C161 C157 116.6(7) . .
O38 C161 C157 113.6(6) . .
O45 C162 O46 127.0(7) . .
O45 C162 C163 118.5(8) . .
O46 C162 C163 114.4(8) . .
C164 C163 C168 120.0 . .
C164 C163 C162 118.0(5) . .
C168 C163 C162 121.9(5) . .
C163 C164 C165 120.0 . .
C163 C164 H16B 120.0 . .
C165 C164 H16B 120.0 . .
C166 C165 C164 120.0 . .
C166 C165 C170 122.2(3) . .
C164 C165 C170 117.8(3) . .
C165 C166 C167 120.0 . .
C165 C166 H16C 120.0 . .
C167 C166 H16C 120.0 . .
C168 C167 C166 120.0 . .
C168 C167 C169 120.3(4) . .
C166 C167 C169 119.6(5) . .
C167 C168 C163 120.0 . .
C167 C168 H16D 120.0 . .
C163 C168 H16D 120.0 . .
O48 C169 O47 122.9(7) . .
O48 C169 C167 121.2(6) . .
O47 C169 C167 115.9(6) . .
C171 C170 C172 108.6(4) . .
C171 C170 C173 108.6(4) . .
C172 C170 C173 108.6(5) . .
C171 C170 C165 110.3(4) . .
C172 C170 C165 110.3(4) . .
C173 C170 C165 110.3(4) . .
C170 C171 H17A 109.5 . .
C170 C171 H17B 109.5 . .
H17A C171 H17B 109.5 . .
C170 C171 H17C 109.5 . .
H17A C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
C170 C172 H17D 109.5 . .
C170 C172 H17E 109.5 . .
H17D C172 H17E 109.5 . .
C170 C172 H17F 109.5 . .
H17D C172 H17F 109.5 . .
H17E C172 H17F 109.5 . .
C170 C173 H17G 109.5 . .
C170 C173 H17H 109.5 . .
H17G C173 H17H 109.5 . .
C170 C173 H17I 109.5 . .
H17G C173 H17I 109.5 . .
H17H C173 H17I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.919(4) .
Cu1 O11 1.946(4) .
Cu1 O13 1.956(4) .
Cu1 O21 1.962(5) .
Cu1 O49 2.206(5) .
Cu1 Cu2 2.612(2) .
Cu2 O14 1.927(4) .
Cu2 O2 1.958(4) .
Cu2 O12 1.961(4) .
Cu2 O22 1.986(4) .
Cu2 O50 2.134(5) .
Cu3 O9 1.907(4) .
Cu3 O15 1.936(4) 2_656
Cu3 O7 1.938(4) .
Cu3 O17 1.982(5) 2_656
Cu3 O53 2.191(5) .
Cu3 Cu4 2.6347(15) .
Cu4 O8 1.923(4) .
Cu4 O16 1.948(4) 2_656
Cu4 O18 1.953(4) 2_656
Cu4 O10 1.990(4) .
Cu4 O54 2.121(5) .
Cu5 O23 1.911(5) 2_656
Cu5 O19 1.925(5) .
Cu5 O5 1.962(4) .
Cu5 O3 1.967(5) .
Cu5 O51 2.173(5) .
Cu5 Cu6 2.6249(16) .
Cu6 O24 1.936(5) 2_656
Cu6 O4 1.937(4) .
Cu6 O6 1.964(4) .
Cu6 O20 1.964(4) .
Cu6 O52 2.190(5) .
Cu7 O45 1.915(5) .
Cu7 O33 1.931(5) .
Cu7 O31 1.963(5) .
Cu7 O43 1.972(5) .
Cu7 O55 2.137(5) .
Cu7 Cu8 2.616(2) .
Cu8 O32 1.940(5) .
Cu8 O44 1.946(5) .
Cu8 O46 1.957(5) .
Cu8 O34 1.976(5) .
Cu8 O56 2.156(5) .
Cu9 O41 1.914(5) 2_567
Cu9 O29 1.928(5) .
Cu9 O27 1.933(4) .
Cu9 O39 1.939(4) 2_567
Cu9 O57 2.159(4) .
Cu9 Cu10 2.6225(16) .
Cu10 O40 1.928(4) 2_567
Cu10 O42 1.937(5) 2_567
Cu10 O28 1.953(4) .
Cu10 O30 1.965(5) .
Cu10 O58 2.155(5) .
Cu11 O35 1.925(5) .
Cu11 O37 1.934(4) .
Cu11 O25 1.945(4) .
Cu11 O47 1.967(4) 2_567
Cu11 O59 2.223(4) .
Cu11 Cu12 2.6158(17) .
Cu12 O48 1.916(4) 2_567
Cu12 O38 1.932(4) .
Cu12 O26 1.939(4) .
Cu12 O36 1.965(4) .
Cu12 O60 2.167(4) .
O1 C1 1.203(7) .
O2 C1 1.341(7) .
O3 C16 1.160(8) .
O4 C16 1.323(8) .
O5 C17 1.241(7) .
O6 C17 1.272(7) .
O7 C24 1.273(7) .
O8 C24 1.250(7) .
O9 C29 1.274(7) .
O10 C29 1.257(7) .
O11 C44 1.190(7) .
O12 C44 1.300(7) .
O13 C45 1.267(7) .
O14 C45 1.284(7) .
O15 C52 1.220(7) .
O15 Cu3 1.936(4) 2_656
O16 C52 1.310(7) .
O16 Cu4 1.948(4) 2_656
O17 C57 1.229(7) .
O17 Cu3 1.982(5) 2_656
O18 C57 1.268(7) .
O18 Cu4 1.953(4) 2_656
O19 C72 1.287(8) .
O20 C72 1.230(8) .
O21 C73 1.241(8) .
O22 C73 1.248(8) .
O23 C80 1.210(8) .
O23 Cu5 1.911(5) 2_656
O24 C80 1.274(8) .
O24 Cu6 1.936(5) 2_656
O25 C113 1.252(6) .
O26 C113 1.241(7) .
O27 C106 1.220(7) .
O28 C106 1.299(6) .
O29 C105 1.221(9) .
O30 C105 1.292(8) .
O31 C90 1.205(8) .
O32 C90 1.260(8) .
O33 C133 1.222(8) .
O34 C133 1.271(7) .
O35 C118 1.205(7) .
O36 C118 1.288(7) .
O37 C161 1.202(8) .
O38 C161 1.254(8) .
O39 C146 1.242(7) .
O39 Cu9 1.939(4) 2_567
O40 C146 1.272(7) .
O40 Cu10 1.928(4) 2_567
O41 C141 1.314(9) .
O41 Cu9 1.914(6) 2_567
O42 C141 1.276(8) .
O42 Cu10 1.938(5) 2_567
O43 C134 1.191(8) .
O44 C134 1.288(9) .
O45 C162 1.275(8) .
O46 C162 1.281(8) .
O47 C169 1.292(6) .
O47 Cu11 1.967(4) 2_567
O48 C169 1.241(7) .
O48 Cu12 1.916(4) 2_567
C1 C2 1.460(8) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 H4A 0.9500 .
C5 C6 1.3900 .
C5 H5A 0.9500 .
C6 C7 1.3900 .
C6 C8 1.449(10) .
C7 H7A 0.9500 .
C8 C9 1.222(10) .
C9 C10 1.414(11) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 C16 1.546(9) .
C15 H15A 0.9500 .
C17 C18 1.459(7) .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19A 0.9500 .
C20 C21 1.3900 .
C20 C25 1.534(5) .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 C24 1.526(7) .
C23 H23A 0.9500 .
C25 C27 1.533(5) .
C25 C26 1.533(6) .
C25 C28 1.533(7) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.472(7) .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C31 H31A 0.9500 .
C32 C33 1.3900 .
C32 H32A 0.9500 .
C33 C34 1.3900 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 C36 1.442(8) .
C35 H35A 0.9500 .
C36 C37 1.103(8) .
C37 C38 1.500(8) .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 H39A 0.9500 .
C40 C41 1.3900 .
C40 H40A 0.9500 .
C41 C42 1.3900 .
C41 H41A 0.9500 .
C42 C43 1.3900 .
C42 C44 1.521(7) .
C43 H43A 0.9500 .
C45 C46 1.498(7) .
C46 C47 1.3900 .
C46 C51 1.3900 .
C47 C48 1.3900 .
C47 H47A 0.9500 .
C48 C49 1.3900 .
C48 C53 1.534(5) .
C49 C50 1.3900 .
C49 H49A 0.9500 .
C50 C51 1.3900 .
C50 C52 1.457(7) .
C51 H51A 0.9500 .
C53 C54 1.5319(13) .
C53 C56' 1.5323(12) .
C53 C54' 1.5324(11) .
C53 C56 1.5329(12) .
C53 C55 1.5340(11) .
C53 C55' 1.5341(13) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C54' H54D 0.9800 .
C54' H54E 0.9800 .
C54' H54F 0.9800 .
C55' H55D 0.9800 .
C55' H55E 0.9800 .
C55' H55F 0.9800 .
C56' H56D 0.9800 .
C56' H56E 0.9800 .
C56' H56F 0.9800 .
C57 C58 1.535(7) .
C58 C59 1.3900 .
C58 C63 1.3900 .
C59 C60 1.3900 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 H60A 0.9500 .
C61 C62 1.3900 .
C61 H61A 0.9500 .
C62 C63 1.3900 .
C62 C64 1.394(9) .
C63 H63A 0.9500 .
C64 C65 1.200(9) .
C65 C66 1.411(10) .
C66 C67 1.3900 .
C66 C71 1.3900 .
C67 C68 1.3900 .
C67 H67A 0.9500 .
C68 C69 1.3900 .
C68 H68A 0.9500 .
C69 C70 1.3900 .
C69 H69A 0.9500 .
C70 C71 1.3900 .
C70 C72 1.478(7) .
C71 H71A 0.9500 .
C73 C74 1.472(8) .
C74 C75 1.3900 .
C74 C79 1.3900 .
C75 C76 1.3900 .
C75 H75A 0.9500 .
C76 C77 1.3900 .
C76 C80 1.559(8) .
C77 C78 1.3900 .
C77 H77A 0.9500 .
C78 C79 1.3900 .
C78 C81 1.533(7) .
C79 H79A 0.9500 .
C81 C82 1.5322(12) .
C81 C82' 1.5325(12) .
C81 C83 1.5331(11) .
C81 C83' 1.5329(11) .
C81 C84' 1.5334(12) .
C81 C84 1.5335(13) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C82' H82D 0.9800 .
C82' H82E 0.9800 .
C82' H82F 0.9800 .
C83' H83D 0.9800 .
C83' H83E 0.9800 .
C83' H83F 0.9800 .
C84' H84D 0.9800 .
C84' H84E 0.9800 .
C84' H84F 0.9800 .
C90 C91 1.507(8) .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C92 H92A 0.9500 .
C93 C94 1.3900 .
C93 H93A 0.9500 .
C94 C95 1.3900 .
C94 H94A 0.9500 .
C95 C96 1.3900 .
C95 C97 1.444(10) .
C96 H96A 0.9500 .
C97 C98 1.138(10) .
C98 C99 1.409(10) .
C99 C100 1.3900 .
C99 C104 1.3900 .
C100 C101 1.3900 .
C100 H10A 0.9500 .
C101 C102 1.3900 .
C101 H10B 0.9500 .
C102 C103 1.3900 .
C102 H10C 0.9500 .
C103 C104 1.3900 .
C103 C105 1.456(10) .
C104 H10D 0.9500 .
C106 C107 1.494(7) .
C107 C108 1.3900 .
C107 C112 1.3900 .
C108 C109 1.3900 .
C108 H10E 0.9500 .
C109 C110 1.3900 .
C109 C114 1.534(6) .
C110 C111 1.3900 .
C110 H11B 0.9500 .
C111 C112 1.3900 .
C111 C113 1.482(6) .
C112 H11C 0.9500 .
C114 C115 1.5324(13) .
C114 C117 1.5329(13) .
C114 C215 1.5327(13) .
C114 C216 1.5330(13) .
C114 C217 1.5330(13) .
C114 C116 1.5334(13) .
C115 H11D 0.9800 .
C115 H11E 0.9800 .
C115 H11F 0.9800 .
C116 H11G 0.9800 .
C116 H11H 0.9800 .
C116 H11I 0.9800 .
C117 H11J 0.9800 .
C117 H11K 0.9800 .
C117 H11L 0.9800 .
C215 H21B 0.9800 .
C215 H21C 0.9800 .
C215 H21D 0.9800 .
C217 H21E 0.9800 .
C217 H21F 0.9800 .
C217 H21G 0.9800 .
C216 H21H 0.9800 .
C216 H21I 0.9800 .
C216 H21J 0.9800 .
C118 C119 1.549(7) .
C119 C120 1.3900 .
C119 C124 1.3900 .
C120 C121 1.3900 .
C120 H12B 0.9500 .
C121 C122 1.3900 .
C121 H12C 0.9500 .
C122 C123 1.3900 .
C122 H12D 0.9500 .
C123 C124 1.3900 .
C123 C125 1.419(8) .
C124 H12E 0.9500 .
C125 C126 1.140(8) .
C126 C127 1.411(8) .
C127 C128 1.3900 .
C127 C132 1.3900 .
C128 C129 1.3900 .
C128 H12F 0.9500 .
C129 C130 1.3900 .
C129 H12G 0.9500 .
C130 C131 1.3900 .
C130 H13B 0.9500 .
C131 C132 1.3900 .
C131 C133 1.528(8) .
C132 H13C 0.9500 .
C134 C135 1.533(8) .
C135 C136 1.3900 .
C135 C140 1.3900 .
C136 C137 1.3900 .
C136 H13D 0.9500 .
C137 C138 1.3900 .
C137 C142 1.534(4) .
C138 C139 1.3900 .
C138 H13E 0.9500 .
C139 C140 1.3900 .
C139 C141 1.439(8) .
C140 H14A 0.9500 .
C142 C244 1.5324(13) .
C142 C143 1.5322(11) .
C142 C144 1.5332(13) .
C142 C245 1.5333(12) .
C142 C243 1.5331(11) .
C142 C145 1.5334(12) .
C143 H14B 0.9800 .
C143 H14C 0.9800 .
C143 H14D 0.9800 .
C144 H14E 0.9800 .
C144 H14F 0.9800 .
C144 H14G 0.9800 .
C145 H14H 0.9800 .
C145 H14I 0.9800 .
C145 H14J 0.9800 .
C243 H24A 0.9800 .
C243 H24B 0.9800 .
C243 H24C 0.9800 .
C244 H24D 0.9800 .
C244 H24E 0.9800 .
C244 H24F 0.9800 .
C245 H24G 0.9800 .
C245 H24H 0.9800 .
C245 H24I 0.9800 .
C146 C147 1.475(7) .
C147 C148 1.3900 .
C147 C152 1.3900 .
C148 C149 1.3900 .
C148 H14K 0.9500 .
C149 C150 1.3900 .
C149 C153 1.428(7) .
C150 C151 1.3900 .
C150 H15B 0.9500 .
C151 C152 1.3900 .
C151 H15C 0.9500 .
C152 H15D 0.9500 .
C153 C154 1.133(7) .
C154 C155 1.427(6) .
C155 C156 1.3900 .
C155 C160 1.3900 .
C156 C157 1.3900 .
C156 H15E 0.9500 .
C157 C158 1.3900 .
C157 C161 1.563(7) .
C158 C159 1.3900 .
C158 H15F 0.9500 .
C159 C160 1.3900 .
C159 H15G 0.9500 .
C160 H16A 0.9500 .
C162 C163 1.515(8) .
C163 C164 1.3900 .
C163 C168 1.3900 .
C164 C165 1.3900 .
C164 H16B 0.9500 .
C165 C166 1.3900 .
C165 C170 1.534(6) .
C166 C167 1.3900 .
C166 H16C 0.9500 .
C167 C168 1.3900 .
C167 C169 1.437(7) .
C168 H16D 0.9500 .
C170 C171 1.533(7) .
C170 C172 1.534(6) .
C170 C173 1.533(7) .
C171 H17A 0.9800 .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
C172 H17D 0.9800 .
C172 H17E 0.9800 .
C172 H17F 0.9800 .
C173 H17G 0.9800 .
C173 H17H 0.9800 .
C173 H17I 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.010 0.006 10712 3327 ' '
