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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_TCM-4'



_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C66 H36 Cu3 O15'

_chemical_formula_sum            
'C66 H36 Cu3 O15'

_chemical_formula_weight         1259.57

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source








Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'



_space_group_crystal_system      monoclinic

_space_group_IT_number           15

_space_group_name_H-M_alt        'C 2/c'

_space_group_name_Hall           '-C 2yc'



_shelx_space_group_comment       
;

The symmetry employed for this shelxl refinement is uniquely defined

by the following loop, which should always be used as a source of

symmetry information in preference to the above space-group names.

They are only intended as comments.

;



loop_

_space_group_symop_operation_xyz








'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'



_cell_length_a                   47.493(2)

_cell_length_b                   51.7515(19)

_cell_length_c                   32.9674(14)

_cell_angle_alpha                90

_cell_angle_beta                 92.690(4)

_cell_angle_gamma                90

_cell_volume                     80939(6)

_cell_formula_units_Z            16

_cell_measurement_temperature    220(2)

_cell_measurement_reflns_used    9911

_cell_measurement_theta_min      2.9021

_cell_measurement_theta_max      40.1475



_exptl_crystal_description       plate

_exptl_crystal_colour            blue

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    0.413

_exptl_crystal_F_000             10224

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.40

_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.10

_exptl_absorpt_coefficient_mu    0.532

_shelx_estimated_absorpt_T_min   ?

_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.457

_exptl_absorpt_correction_T_max  0.750

_exptl_absorpt_process_details   
;

SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction

;



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      220(2)

_diffrn_radiation_wavelength     1.54184

_diffrn_radiation_type           CuK\a

_diffrn_source                   'IuS microfocus source'

_diffrn_measurement_device_type  'Bruker APEX-II'

_diffrn_measurement_method       'phi or omega oscillation scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            76760

_diffrn_reflns_av_unetI/netI     0.1415

_diffrn_reflns_av_R_equivalents  0.0826

_diffrn_reflns_limit_h_min       -37

_diffrn_reflns_limit_h_max       46

_diffrn_reflns_limit_k_min       -49

_diffrn_reflns_limit_k_max       45

_diffrn_reflns_limit_l_min       -29

_diffrn_reflns_limit_l_max       31

_diffrn_reflns_theta_min         1.263

_diffrn_reflns_theta_max         49.238

_diffrn_reflns_theta_full        67.684

_diffrn_measured_fraction_theta_max 0.851

_diffrn_measured_fraction_theta_full 0.467

_diffrn_reflns_Laue_measured_fraction_max 0.851

_diffrn_reflns_Laue_measured_fraction_full 0.467

_diffrn_reflns_point_group_measured_fraction_max 0.851

_diffrn_reflns_point_group_measured_fraction_full 0.467

_reflns_number_total             34233

_reflns_number_gt                16444

_reflns_threshold_expression     'I > 2σ(I)'

_reflns_Friedel_coverage         0.000

_reflns_Friedel_fraction_max     .

_reflns_Friedel_fraction_full    .



_reflns_special_details          
;

 Reflections were merged by SHELXL according to the crystal

 class for the calculation of statistics and refinement.

 

 _reflns_Friedel_fraction is defined as the number of unique

 Friedel pairs measured divided by the number that would be

 possible theoretically, ignoring centric projections and

 systematic absences.

;



_computing_data_collection       'Bruker APEX2 software'

_computing_cell_refinement       'SAINT V7.68A integration software'

_computing_data_reduction        'SAINT V7.68A integration software'

_computing_structure_solution    SHELXS-97

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_computing_molecular_graphics    Diamond

_computing_publication_material  ?



_refine_special_details          
;

 ?

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1133P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   ?

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         34233

_refine_ls_number_parameters     1327

_refine_ls_number_restraints     12

_refine_ls_R_factor_all          0.1219

_refine_ls_R_factor_gt           0.0794

_refine_ls_wR_factor_ref         0.2184

_refine_ls_wR_factor_gt          0.2018

_refine_ls_goodness_of_fit_ref   0.901

_refine_ls_restrained_S_all      0.901

_refine_ls_shift/su_max          0.004

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_site_symmetry_order

_atom_site_calc_flag

_atom_site_refinement_flags_posn

_atom_site_refinement_flags_adp

_atom_site_refinement_flags_occupancy

_atom_site_disorder_assembly

_atom_site_disorder_group






















































































































































































































































Cu1 Cu 0.14008(2) 0.85379(2) 0.27209(3) 0.0845(3) Uani 1 1 d . . . . .
Cu2 Cu 0.18212(2) 0.88685(2) 0.27657(3) 0.0807(3) Uani 1 1 d . . . . .
Cu3 Cu 0.38836(2) 0.87637(2) 0.79145(3) 0.0824(3) Uani 1 1 d . . . . .
Cu4 Cu 0.43214(2) 0.84531(2) 0.79568(3) 0.0820(3) Uani 1 1 d . . . . .
Cu5 Cu 0.78388(2) 1.00307(2) 0.58515(3) 0.0772(3) Uani 1 1 d . . . . .
Cu6 Cu 0.77829(2) 1.00119(2) 0.50545(3) 0.0761(3) Uani 1 1 d . . . . .
O1 O 0.16667(11) 0.83294(8) 0.30682(14) 0.0904(15) Uani 1 1 d . . . . .
O2 O 0.19932(8) 0.86364(9) 0.31654(13) 0.0907(14) Uani 1 1 d . . . . .
O3 O 1.12253(9) 1.11922(8) 0.73723(14) 0.1010(14) Uani 1 1 d . . . . .
O4 O 1.16082(10) 1.09334(8) 0.73774(14) 0.0921(15) Uani 1 1 d . . . . .
O5 O 0.15802(12) 0.83902(8) 1.22613(15) 0.1008(15) Uani 1 1 d . . . . .
O6 O 0.19596(10) 0.86364(9) 1.23463(15) 0.1011(17) Uani 1 1 d . . . . .
O7 O 1.12741(9) 0.87147(8) 0.31849(14) 0.0911(15) Uani 1 1 d . . . . .
O8 O 1.16043(10) 0.90302(7) 0.31894(14) 0.0781(13) Uani 1 1 d . . . . .
O9 O 0.10525(9) 0.82727(8) 0.27151(14) 0.1295(17) Uani 1 1 d . . . . .
H9A H 0.1069 0.8163 0.2953 0.194 Uiso 0.6667 1 calc R U P . .
H9B H 0.1054 0.8167 0.2472 0.194 Uiso 0.6667 1 calc R U P . .
H9C H 0.0877 0.8369 0.2717 0.194 Uiso 0.6667 1 calc R U P . .
O10 O 0.21762(9) 0.91450(7) 0.28406(18) 0.154(2) Uani 1 1 d . . . . .
H10A H 0.2309 0.9114 0.2632 0.231 Uiso 0.6667 1 calc R U P . .
H10B H 0.2270 0.9121 0.3106 0.231 Uiso 0.6667 1 calc R U P . .
H10C H 0.2105 0.9320 0.2817 0.231 Uiso 0.6667 1 calc R U P . .
O11 O 0.37712(10) 0.85568(9) 0.74381(15) 0.1009(16) Uani 1 1 d . . . . .
O12 O 0.41366(11) 0.82736(8) 0.74980(14) 0.0904(14) Uani 1 1 d . . . . .
O13 O 0.40601(10) 1.10800(8) 0.34016(14) 0.0928(14) Uani 1 1 d . . . . .
O14 O 0.44483(9) 1.13204(8) 0.34024(13) 0.0900(14) Uani 1 1 d . . . . .
O15 O 0.41184(10) 0.89728(8) 0.75851(15) 0.0988(16) Uani 1 1 d . . . . .
O16 O 0.44829(8) 0.87019(9) 0.75814(12) 0.0875(13) Uani 1 1 d . . . . .
O17 O 0.37161(12) 0.85096(10) 0.82529(16) 0.111(2) Uani 1 1 d . . . . .
O18 O 0.40854(12) 0.82524(8) 0.83317(14) 0.1020(15) Uani 1 1 d . . . . .
O19 O 0.35340(9) 0.90210(8) 0.78782(16) 0.1383(18) Uani 1 1 d . . . . .
H19A H 0.3383 0.8952 0.8035 0.207 Uiso 0.6667 1 calc R U P . .
H19B H 0.3468 0.9040 0.7597 0.207 Uiso 0.6667 1 calc R U P . .
H19C H 0.3591 0.9188 0.7986 0.207 Uiso 0.6667 1 calc R U P . .
O20 O 0.47218(12) 0.82291(8) 0.80121(14) 0.153(2) Uani 1 1 d . . . . .
H20A H 0.4709 0.8100 0.8224 0.230 Uiso 0.6667 1 calc R U P . .
H20B H 0.4877 0.8345 0.8081 0.230 Uiso 0.6667 1 calc R U P . .
H20C H 0.4754 0.8144 0.7756 0.230 Uiso 0.6667 1 calc R U P . .
O21 O 0.74418(9) 1.00661(8) 0.58384(17) 0.0938(17) Uani 1 1 d . . . . .
O22 O 0.73870(9) 1.00802(7) 0.51578(16) 0.0907(15) Uani 1 1 d . . . . .
O23 O 0.82380(9) 0.99848(8) 0.57772(17) 0.0937(17) Uani 1 1 d . . . . .
O24 O 0.81914(10) 0.99341(7) 0.51112(17) 0.0928(15) Uani 1 1 d . . . . .
O25 O 0.28872(8) 0.54075(8) 0.57471(16) 0.0859(15) Uani 1 1 d . . . . .
O26 O 0.28615(9) 0.53787(8) 0.50864(17) 0.1020(18) Uani 1 1 d . . . . .
O27 O 0.27961(9) 0.53477(8) 1.07987(16) 0.0948(15) Uani 1 1 d . . . . .
O28 O 0.27147(9) 0.53537(8) 1.01305(16) 0.0932(15) Uani 1 1 d . . . . .
O29 O 0.79411(12) 1.00830(8) 0.65270(14) 0.173(3) Uani 1 1 d . . . . .
H29A H 0.7820 1.0216 0.6633 0.260 Uiso 0.6667 1 calc R U P . .
H29B H 0.8137 1.0134 0.6570 0.260 Uiso 0.6667 1 calc R U P . .
H29C H 0.7910 0.9921 0.6667 0.260 Uiso 0.6667 1 calc R U P . .
O30 O 0.77491(9) 0.99976(8) 0.43962(13) 0.1169(15) Uani 1 1 d . . . . .
H30A H 0.7773 1.0170 0.4288 0.175 Uiso 0.6667 1 calc R U P . .
H30B H 0.7565 0.9931 0.4309 0.175 Uiso 0.6667 1 calc R U P . .
H30C H 0.7894 0.9885 0.4298 0.175 Uiso 0.6667 1 calc R U P . .
C1 C 0.18929(18) 0.84001(16) 0.3229(2) 0.085(2) Uani 1 1 d . . . . .
C2 C 0.20761(12) 0.82342(11) 0.34658(14) 0.088(2) Uani 1 1 d G . . . .
C3 C 0.20041(10) 0.79749(12) 0.34966(16) 0.113(3) Uani 1 1 d G . . . .
H3 H 0.1844 0.7911 0.3350 0.136 Uiso 1 1 calc R U . . .
C4 C 0.21681(14) 0.78106(7) 0.37434(19) 0.117(3) Uani 1 1 d G . . . .
H4 H 0.2119 0.7635 0.3764 0.140 Uiso 1 1 calc R U . . .
C5 C 0.24042(13) 0.79058(11) 0.39596(15) 0.108(2) Uani 1 1 d G . . . .
C6 C 0.24762(10) 0.81651(12) 0.39289(16) 0.114(3) Uani 1 1 d G . . . .
H6 H 0.2636 0.8229 0.4075 0.137 Uiso 1 1 calc R U . . .
C7 C 0.23122(13) 0.83294(7) 0.36820(17) 0.103(2) Uani 1 1 d G . . . .
H7 H 0.2361 0.8505 0.3661 0.123 Uiso 1 1 calc R U . . .
C8 C 0.2571(2) 0.77383(14) 0.4252(3) 0.117(3) Uani 1 1 d . . . . .
C9 C 0.26973(19) 0.76178(13) 0.4504(3) 0.115(3) Uani 1 1 d . . . . .
C10 C 0.28588(10) 0.74893(10) 0.48051(15) 0.093(2) Uani 1 1 d G . . . .
C11 C 0.30125(12) 0.76359(6) 0.50909(18) 0.115(3) Uani 1 1 d G . . . .
H11 H 0.3008 0.7817 0.5076 0.138 Uiso 1 1 calc R U . . .
C12 C 0.31731(11) 0.75144(10) 0.53984(15) 0.104(3) Uani 1 1 d G . . . .
C13 C 0.31799(10) 0.72462(10) 0.54201(14) 0.106(2) Uani 1 1 d G . . . .
H13 H 0.3289 0.7164 0.5628 0.128 Uiso 1 1 calc R U . . .
C14 C 0.30262(12) 0.70996(6) 0.51343(17) 0.116(3) Uani 1 1 d G . . . .
C15 C 0.28656(10) 0.72211(10) 0.48268(14) 0.104(2) Uani 1 1 d G . . . .
H15 H 0.2762 0.7122 0.4634 0.124 Uiso 1 1 calc R U . . .
C16 C 0.33060(18) 0.76601(15) 0.5719(3) 0.120(3) Uani 1 1 d . . . . .
C17 C 0.3423(2) 0.77870(15) 0.6018(3) 0.132(3) Uani 1 1 d . . . . .
C18 C 0.35556(16) 0.79320(13) 0.63296(17) 0.129(3) Uani 1 1 d G . . . .
C19 C 0.34344(12) 0.81655(15) 0.6435(2) 0.178(4) Uani 1 1 d G . . . .
H19 H 0.3276 0.8228 0.6285 0.213 Uiso 1 1 calc R U . . .
C20 C 0.35481(16) 0.83063(10) 0.6763(2) 0.147(4) Uani 1 1 d G . . . .
H20 H 0.3466 0.8464 0.6834 0.176 Uiso 1 1 calc R U . . .
C21 C 0.37830(15) 0.82136(14) 0.69843(16) 0.102(2) Uani 1 1 d G . . . .
C22 C 0.39042(11) 0.79801(16) 0.6879(2) 0.122(3) Uani 1 1 d G . . . .
H22 H 0.4063 0.7917 0.7028 0.147 Uiso 1 1 calc R U . . .
C23 C 0.37906(16) 0.78393(10) 0.6551(2) 0.139(4) Uani 1 1 d G . . . .
H23 H 0.3873 0.7681 0.6480 0.167 Uiso 1 1 calc R U . . .
C24 C 0.3896(2) 0.83558(18) 0.7335(2) 0.090(2) Uani 1 1 d . . . . .
C25 C 0.30135(15) 0.68231(14) 0.5177(2) 0.124(3) Uani 1 1 d . . . . .
C26 C 0.29999(15) 0.65880(14) 0.5241(2) 0.111(3) Uani 1 1 d . . . . .
C27 C 0.29864(10) 0.63230(7) 0.5283(2) 0.107(3) Uani 1 1 d G . . . .
C28 C 0.29231(10) 0.61717(11) 0.49427(14) 0.126(3) Uani 1 1 d G . . . .
H28 H 0.2902 0.6249 0.4685 0.151 Uiso 1 1 calc R U . . .
C29 C 0.28916(10) 0.59060(10) 0.49832(15) 0.114(3) Uani 1 1 d G . . . .
H29 H 0.2849 0.5804 0.4753 0.136 Uiso 1 1 calc R U . . .
C30 C 0.29234(9) 0.57917(6) 0.53642(19) 0.089(2) Uani 1 1 d G . . . .
C31 C 0.29867(9) 0.59431(10) 0.57046(14) 0.0820(19) Uani 1 1 d G . . . .
H31 H 0.3008 0.5866 0.5962 0.098 Uiso 1 1 calc R U . . .
C32 C 0.30182(9) 0.62088(10) 0.56641(15) 0.094(2) Uani 1 1 d G . . . .
H32 H 0.3061 0.6311 0.5894 0.113 Uiso 1 1 calc R U . . .
C33 C 0.28883(15) 0.55161(13) 0.5410(4) 0.117(4) Uani 1 1 d . . . . .
C34 C 0.4330(2) 0.89156(14) 0.74306(19) 0.086(2) Uani 1 1 d . . . . .
C35 C 0.45045(14) 0.90814(11) 0.71858(14) 0.097(2) Uani 1 1 d G . . . .
C36 C 0.43589(9) 0.92989(14) 0.70447(18) 0.127(3) Uani 1 1 d G . . . .
H36 H 0.4174 0.9329 0.7123 0.153 Uiso 1 1 calc R U . . .
C37 C 0.44867(14) 0.94717(10) 0.67881(18) 0.121(3) Uani 1 1 d G . . . .
H37 H 0.4388 0.9619 0.6693 0.145 Uiso 1 1 calc R U . . .
C38 C 0.47602(15) 0.94269(11) 0.66726(14) 0.102(2) Uani 1 1 d G . . . .
C39 C 0.49058(9) 0.92093(14) 0.68137(18) 0.112(2) Uani 1 1 d G . . . .
H39 H 0.5091 0.9179 0.6736 0.134 Uiso 1 1 calc R U . . .
C40 C 0.47779(14) 0.90365(9) 0.70703(17) 0.090(2) Uani 1 1 d G . . . .
H40 H 0.4876 0.8889 0.7166 0.108 Uiso 1 1 calc R U . . .
C41 C 0.48868(16) 0.95980(17) 0.6422(2) 0.117(3) Uani 1 1 d . . . . .
C42 C 0.49917(14) 0.97505(17) 0.6175(2) 0.109(2) Uani 1 1 d . . . . .
C43 C 0.51122(14) 0.99361(9) 0.58978(15) 0.106(2) Uani 1 1 d G . . . .
C44 C 0.54046(13) 0.99437(9) 0.58932(15) 0.096(2) Uani 1 1 d G . . . .
H44 H 0.5514 0.9838 0.6071 0.115 Uiso 1 1 calc R U . . .
C45 C 0.55352(8) 1.01071(11) 0.56253(19) 0.091(2) Uani 1 1 d G . . . .
C46 C 0.53735(14) 1.02631(9) 0.53620(15) 0.103(2) Uani 1 1 d G . . . .
H46 H 0.5462 1.0374 0.5181 0.123 Uiso 1 1 calc R U . . .
C47 C 0.50811(14) 1.02555(9) 0.53666(14) 0.095(2) Uani 1 1 d G . . . .
C48 C 0.49504(8) 1.00921(11) 0.56345(18) 0.103(3) Uani 1 1 d G . . . .
H48 H 0.4753 1.0087 0.5638 0.123 Uiso 1 1 calc R U . . .
C49 C 0.5841(2) 1.01165(13) 0.5609(3) 0.126(3) Uani 1 1 d . . . . .
C50 C 0.6097(2) 1.01176(15) 0.5599(3) 0.134(3) Uani 1 1 d . . . . .
C51 C 0.63956(9) 1.01242(10) 0.5585(3) 0.119(3) Uani 1 1 d G . . . .
C52 C 0.65722(16) 1.01062(10) 0.59326(18) 0.132(3) Uani 1 1 d G . . . .
H52 H 0.6495 1.0101 0.6190 0.158 Uiso 1 1 calc R U . . .
C53 C 0.68626(15) 1.00961(9) 0.5899(2) 0.112(3) Uani 1 1 d G . . . .
H53 H 0.6982 1.0084 0.6134 0.134 Uiso 1 1 calc R U . . .
C54 C 0.69766(9) 1.01041(8) 0.5519(3) 0.089(2) Uani 1 1 d G . . . .
C55 C 0.68000(18) 1.01221(10) 0.51715(18) 0.121(3) Uani 1 1 d G . . . .
H55 H 0.6877 1.0128 0.4914 0.146 Uiso 1 1 calc R U . . .
C56 C 0.65095(16) 1.01322(10) 0.5205(2) 0.156(4) Uani 1 1 d G . . . .
H56 H 0.6390 1.0144 0.4970 0.187 Uiso 1 1 calc R U . . .
C57 C 0.72859(13) 1.00845(11) 0.5519(4) 0.090(3) Uani 1 1 d . . . . .
C58 C 0.49153(15) 1.04013(15) 0.5092(2) 0.102(3) Uani 1 1 d . . . . .
C59 C 0.48009(16) 1.05407(15) 0.4861(3) 0.110(3) Uani 1 1 d . . . . .
C60 C 0.46568(16) 1.07006(10) 0.45337(14) 0.105(2) Uani 1 1 d G . . . .
C61 C 0.43801(15) 1.06589(9) 0.4393(2) 0.118(3) Uani 1 1 d G . . . .
H61 H 0.4271 1.0532 0.4514 0.141 Uiso 1 1 calc R U . . .
C62 C 0.42652(9) 1.08056(12) 0.4073(2) 0.099(2) Uani 1 1 d G . . . .
H62 H 0.4078 1.0777 0.3978 0.119 Uiso 1 1 calc R U . . .
C63 C 0.44270(15) 1.09940(10) 0.38940(14) 0.082(2) Uani 1 1 d G . . . .
C64 C 0.47037(14) 1.10357(9) 0.40347(19) 0.109(2) Uani 1 1 d G . . . .
H64 H 0.4813 1.1163 0.3914 0.131 Uiso 1 1 calc R U . . .
C65 C 0.48186(9) 1.08890(12) 0.4355(2) 0.123(3) Uani 1 1 d G . . . .
H65 H 0.5006 1.0917 0.4450 0.148 Uiso 1 1 calc R U . . .
C66 C 0.43013(18) 1.11365(15) 0.3553(2) 0.080(2) Uani 1 1 d . . . . .
C67 C 0.3824(2) 0.83196(19) 0.8398(3) 0.108(3) Uani 1 1 d . . . . .
C68 C 0.36833(15) 0.81321(12) 0.86660(15) 0.102(2) Uani 1 1 d G . . . .
C69 C 0.38136(11) 0.79140(14) 0.8834(2) 0.145(3) Uani 1 1 d G . . . .
H69 H 0.3998 0.7871 0.8767 0.174 Uiso 1 1 calc R U . . .
C70 C 0.36711(17) 0.77592(10) 0.9101(2) 0.161(4) Uani 1 1 d G . . . .
H70 H 0.3759 0.7612 0.9215 0.194 Uiso 1 1 calc R U . . .
C71 C 0.33983(17) 0.78226(13) 0.92006(17) 0.106(2) Uani 1 1 d G . . . .
C72 C 0.32681(11) 0.80408(15) 0.9032(2) 0.188(4) Uani 1 1 d G . . . .
H72 H 0.3084 0.8084 0.9100 0.225 Uiso 1 1 calc R U . . .
C73 C 0.34106(16) 0.81955(11) 0.8765(2) 0.160(4) Uani 1 1 d G . . . .
H73 H 0.3323 0.8343 0.8651 0.191 Uiso 1 1 calc R U . . .
C74 C 0.32321(19) 0.76751(15) 0.9466(3) 0.126(3) Uani 1 1 d . . . . .
C75 C 0.31105(18) 0.75658(14) 0.9715(3) 0.119(3) Uani 1 1 d . . . . .
C76 C 0.29434(11) 0.74448(11) 1.00241(15) 0.120(3) Uani 1 1 d G . . . .
C77 C 0.29294(10) 0.71775(10) 1.00602(15) 0.112(3) Uani 1 1 d G . . . .
H77 H 0.3025 0.7072 0.9881 0.134 Uiso 1 1 calc R U . . .
C78 C 0.27738(12) 0.70670(7) 1.03619(18) 0.117(3) Uani 1 1 d G . . . .
C79 C 0.26321(11) 0.72237(11) 1.06275(15) 0.116(3) Uani 1 1 d G . . . .
H79 H 0.2527 0.7149 1.0832 0.140 Uiso 1 1 calc R U . . .
C80 C 0.26461(11) 0.74910(10) 1.05914(16) 0.118(3) Uani 1 1 d G . . . .
C81 C 0.28018(12) 0.76015(7) 1.02897(19) 0.110(3) Uani 1 1 d G . . . .
H81 H 0.2811 0.7782 1.0265 0.132 Uiso 1 1 calc R U . . .
C82 C 0.27496(18) 0.68075(14) 1.0394(3) 0.152(4) Uani 1 1 d . . . . .
C83 C 0.27319(17) 0.65564(17) 1.0421(2) 0.137(3) Uani 1 1 d . . . . .
C84 C 0.27193(11) 0.62867(7) 1.0432(2) 0.131(3) Uani 1 1 d G U . . .
C85 C 0.26840(11) 0.61454(12) 1.00745(15) 0.133(3) Uani 1 1 d G . . . .
H85 H 0.2658 0.6231 0.9824 0.160 Uiso 1 1 calc R U . . .
C86 C 0.26871(11) 0.58769(12) 1.00870(16) 0.124(3) Uani 1 1 d G . . . .
H86 H 0.2663 0.5781 0.9845 0.149 Uiso 1 1 calc R U . . .
C87 C 0.27256(10) 0.57498(7) 1.0457(2) 0.104(3) Uani 1 1 d G . . . .
C88 C 0.27609(11) 0.58911(11) 1.08142(16) 0.121(3) Uani 1 1 d G . . . .
H88 H 0.2787 0.5805 1.1064 0.145 Uiso 1 1 calc R U . . .
C89 C 0.27578(12) 0.61596(11) 1.08016(16) 0.145(3) Uani 1 1 d G . . . .
H89 H 0.2782 0.6255 1.1043 0.174 Uiso 1 1 calc R U . . .
C90 C 0.27632(13) 0.54774(11) 1.0467(4) 0.090(3) Uani 1 1 d . U . . .
C91 C 0.24988(18) 0.76592(15) 1.0844(3) 0.124(3) Uani 1 1 d . . . . .
C92 C 0.23849(19) 0.78017(16) 1.1073(3) 0.130(3) Uani 1 1 d . . . . .
C93 C 0.22394(17) 0.79729(13) 1.13389(17) 0.137(3) Uani 1 1 d G . . . .
C94 C 0.19653(17) 0.79183(10) 1.1442(2) 0.155(4) Uani 1 1 d G . . . .
H94 H 0.1871 0.7773 1.1330 0.186 Uiso 1 1 calc R U . . .
C95 C 0.18304(10) 0.80780(15) 1.1711(2) 0.138(3) Uani 1 1 d G . . . .
H95 H 0.1645 0.8041 1.1780 0.165 Uiso 1 1 calc R U . . .
C96 C 0.19696(17) 0.82924(12) 1.18764(15) 0.108(2) Uani 1 1 d G . . . .
C97 C 0.22438(17) 0.83470(10) 1.1773(2) 0.132(3) Uani 1 1 d G . . . .
H97 H 0.2338 0.8492 1.1885 0.158 Uiso 1 1 calc R U . . .
C98 C 0.23787(11) 0.81873(15) 1.1505(2) 0.150(3) Uani 1 1 d G . . . .
H98 H 0.2564 0.8224 1.1435 0.180 Uiso 1 1 calc R U . . .
C99 C 0.1828(2) 0.84552(18) 1.2166(2) 0.089(3) Uani 1 1 d . . . . .
C100 C 0.83462(15) 0.99373(12) 0.5454(4) 0.090(3) Uani 1 1 d . . . . .
C101 C 0.86407(9) 0.98816(8) 0.5432(2) 0.082(2) Uani 1 1 d G . . . .
C102 C 0.87559(14) 0.97947(9) 0.50766(17) 0.108(3) Uani 1 1 d G . . . .
H102 H 0.8639 0.9769 0.4842 0.129 Uiso 1 1 calc R U . . .
C103 C 0.90433(15) 0.97457(8) 0.50689(17) 0.112(3) Uani 1 1 d G . . . .
H103 H 0.9121 0.9687 0.4829 0.134 Uiso 1 1 calc R U . . .
C104 C 0.92156(9) 0.97835(9) 0.5416(2) 0.102(2) Uani 1 1 d G . . . .
C105 C 0.91004(15) 0.98704(9) 0.57715(17) 0.119(3) Uani 1 1 d G . . . .
H105 H 0.9217 0.9896 0.6006 0.143 Uiso 1 1 calc R U . . .
C106 C 0.88130(16) 0.99194(8) 0.57792(17) 0.098(2) Uani 1 1 d G . . . .
H106 H 0.8735 0.9978 0.6019 0.118 Uiso 1 1 calc R U . . .
C107 C 0.95202(17) 0.97649(13) 0.5387(3) 0.114(3) Uani 1 1 d . . . . .
C108 C 0.97606(18) 0.97560(13) 0.5387(2) 0.114(3) Uani 1 1 d . . . . .
C109 C 1.00734(8) 0.97671(11) 0.5400(2) 0.114(3) Uani 1 1 d G . . . .
C110 C 1.02331(13) 0.96275(9) 0.51334(15) 0.109(3) Uani 1 1 d G . . . .
H110 H 1.0144 0.9519 0.4939 0.130 Uiso 1 1 calc R U . . .
C111 C 1.05252(13) 0.96488(9) 0.51547(16) 0.090(2) Uani 1 1 d G . . . .
C112 C 1.06575(8) 0.98096(11) 0.54425(19) 0.100(2) Uani 1 1 d G . . . .
H112 H 1.0855 0.9824 0.5457 0.120 Uiso 1 1 calc R U . . .
C113 C 1.04978(14) 0.99492(9) 0.57091(15) 0.099(2) Uani 1 1 d G . . . .
C114 C 1.02057(14) 0.99280(10) 0.56878(16) 0.109(3) Uani 1 1 d G . . . .
H114 H 1.0098 1.0022 0.5868 0.131 Uiso 1 1 calc R U . . .
C115 C 1.06754(16) 0.95172(14) 0.4861(3) 0.104(2) Uani 1 1 d . . . . .
C116 C 1.08094(16) 0.94164(14) 0.4614(3) 0.111(3) Uani 1 1 d . . . . .
C117 C 1.09687(14) 0.92837(11) 0.42952(13) 0.102(2) Uani 1 1 d G . . . .
C118 C 1.08530(9) 0.90683(12) 0.40983(19) 0.115(2) Uani 1 1 d G . . . .
H118 H 1.0679 0.9002 0.4175 0.139 Uiso 1 1 calc R U . . .
C119 C 1.09946(13) 0.89509(8) 0.37880(17) 0.104(2) Uani 1 1 d G . . . .
H119 H 1.0916 0.8805 0.3655 0.125 Uiso 1 1 calc R U . . .
C120 C 1.12519(13) 0.90489(11) 0.36747(13) 0.078(2) Uani 1 1 d G . . . .
C121 C 1.13675(9) 0.92643(11) 0.38717(19) 0.084(2) Uani 1 1 d G . . . .
H121 H 1.1541 0.9331 0.3795 0.101 Uiso 1 1 calc R U . . .
C122 C 1.12259(14) 0.93817(8) 0.41819(17) 0.100(2) Uani 1 1 d G . . . .
H122 H 1.1304 0.9527 0.4315 0.120 Uiso 1 1 calc R U . . .
C123 C 1.1402(2) 0.89332(18) 0.33346(19) 0.090(3) Uani 1 1 d . . . . .
C124 C 1.06429(15) 1.01275(15) 0.5984(3) 0.112(3) Uani 1 1 d . . . . .
C125 C 1.07575(16) 1.02855(18) 0.6203(2) 0.117(3) Uani 1 1 d . . . . .
C126 C 1.09125(16) 1.04614(12) 0.64598(15) 0.120(3) Uani 1 1 d G . . . .
C127 C 1.11936(16) 1.04207(9) 0.65787(18) 0.127(3) Uani 1 1 d G . . . .
H127 H 1.1290 1.0276 0.6482 0.152 Uiso 1 1 calc R U . . .
C128 C 1.13330(10) 1.05940(14) 0.68402(18) 0.111(3) Uani 1 1 d G . . . .
H128 H 1.1523 1.0566 0.6921 0.133 Uiso 1 1 calc R U . . .
C129 C 1.11911(15) 1.08081(11) 0.69828(14) 0.092(2) Uani 1 1 d G . . . .
C130 C 1.09099(15) 1.08488(10) 0.68639(18) 0.127(3) Uani 1 1 d G . . . .
H130 H 1.0814 1.0994 0.6960 0.152 Uiso 1 1 calc R U . . .
C131 C 1.07706(10) 1.06755(15) 0.66024(19) 0.136(3) Uani 1 1 d G . . . .
H131 H 1.0580 1.0703 0.6522 0.163 Uiso 1 1 calc R U . . .
C132 C 1.1365(2) 1.09782(15) 0.7234(2) 0.093(2) Uani 1 1 d . . . . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag



































































































































































































































































































Cu1 O7 1.904(5) 1_455 ?
Cu1 O5 1.930(5) 1_554 ?
Cu1 O3 1.969(4) 6_475 ?
Cu1 O1 1.983(5) . ?
Cu1 O9 2.149(4) . ?
Cu1 Cu2 2.6281(12) . ?
Cu2 O4 1.895(4) 6_475 ?
Cu2 O2 1.935(4) . ?
Cu2 O8 1.962(5) 1_455 ?
Cu2 O6 1.968(5) 1_554 ?
Cu2 O10 2.217(4) . ?
Cu3 O17 1.921(5) . ?
Cu3 O15 1.926(5) . ?
Cu3 O13 1.952(5) 6_576 ?
Cu3 O11 1.954(5) . ?
Cu3 O19 2.127(4) . ?
Cu3 Cu4 2.6268(12) . ?
Cu4 O12 1.948(5) . ?
Cu4 O14 1.952(4) 6_576 ?
Cu4 O16 1.967(4) . ?
Cu4 O18 1.998(5) . ?
Cu4 O20 2.227(4) . ?
Cu5 O21 1.893(5) . ?
Cu5 O23 1.938(5) . ?
Cu5 O27 1.976(4) 8_565 ?
Cu5 O25 1.996(4) 3 ?
Cu5 O29 2.273(5) . ?
Cu5 Cu6 2.6302(13) . ?
Cu6 O26 1.936(4) 3 ?
Cu6 O28 1.938(4) 8_565 ?
Cu6 O22 1.959(4) . ?
Cu6 O24 1.981(5) . ?
Cu6 O30 2.170(4) . ?
O1 C1 1.231(7) . ?
O2 C1 1.333(8) . ?
O3 C132 1.379(8) . ?
O3 Cu1 1.969(4) 6_676 ?
O4 C132 1.249(8) . ?
O4 Cu2 1.895(4) 6_676 ?
O5 C99 1.276(8) . ?
O5 Cu1 1.930(5) 1_556 ?
O6 C99 1.261(9) . ?
O6 Cu2 1.968(5) 1_556 ?
O7 C123 1.366(10) . ?
O7 Cu1 1.904(5) 1_655 ?
O8 C123 1.202(8) . ?
O8 Cu2 1.962(5) 1_655 ?
O9 H9A 0.9700 . ?
O9 H9B 0.9700 . ?
O9 H9C 0.9700 . ?
O10 H10A 0.9700 . ?
O10 H10B 0.9700 . ?
O10 H10C 0.9700 . ?
O11 C24 1.252(9) . ?
O12 C24 1.309(9) . ?
O13 C66 1.262(7) . ?
O13 Cu3 1.952(5) 6_575 ?
O14 C66 1.293(8) . ?
O14 Cu4 1.952(4) 6_575 ?
O15 C34 1.185(8) . ?
O16 C34 1.401(8) . ?
O17 C67 1.199(10) . ?
O18 C67 1.316(9) . ?
O19 H19A 0.9700 . ?
O19 H19B 0.9700 . ?
O19 H19C 0.9700 . ?
O20 H20A 0.9700 . ?
O20 H20B 0.9700 . ?
O20 H20C 0.9700 . ?
O21 C57 1.261(9) . ?
O22 C57 1.306(10) . ?
O23 C100 1.228(10) . ?
O24 C100 1.320(9) . ?
O25 C33 1.245(10) . ?
O25 Cu5 1.995(4) 3_445 ?
O26 C33 1.284(11) . ?
O26 Cu6 1.936(4) 3_445 ?
O27 C90 1.285(8) . ?
O27 Cu5 1.976(4) 8_466 ?
O28 C90 1.293(9) . ?
O28 Cu6 1.938(4) 8_466 ?
O29 H29A 0.9700 . ?
O29 H29B 0.9700 . ?
O29 H29C 0.9700 . ?
O30 H30A 0.9700 . ?
O30 H30B 0.9700 . ?
O30 H30C 0.9700 . ?
C1 C2 1.428(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9400 . ?
C4 C5 1.3900 . ?
C4 H4 0.9400 . ?
C5 C6 1.3900 . ?
C5 C8 1.496(10) . ?
C6 C7 1.3900 . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.179(9) . ?
C9 C10 1.395(9) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9400 . ?
C12 C13 1.3900 . ?
C12 C16 1.422(11) . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C14 C25 1.439(8) . ?
C15 H15 0.9400 . ?
C16 C17 1.287(10) . ?
C17 C18 1.399(10) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9400 . ?
C20 C21 1.3900 . ?
C20 H20 0.9400 . ?
C21 C22 1.3900 . ?
C21 C24 1.454(8) . ?
C22 C23 1.3900 . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C25 C26 1.237(8) . ?
C26 C27 1.380(7) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C30 C33 1.445(7) . ?
C31 C32 1.3900 . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C34 C35 1.462(7) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9400 . ?
C37 C38 1.3900 . ?
C37 H37 0.9400 . ?
C38 C41 1.369(9) . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C42 1.253(9) . ?
C42 C43 1.462(10) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9400 . ?
C45 C46 1.3900 . ?
C45 C49 1.458(10) . ?
C46 C47 1.3900 . ?
C46 H46 0.9400 . ?
C47 C48 1.3900 . ?
C47 C58 1.393(8) . ?
C48 H48 0.9400 . ?
C49 C50 1.214(9) . ?
C50 C51 1.423(10) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9400 . ?
C53 C54 1.3900 . ?
C53 H53 0.9400 . ?
C54 C55 1.3900 . ?
C54 C57 1.473(7) . ?
C55 C56 1.3900 . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C58 C59 1.166(8) . ?
C59 C60 1.499(9) . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61 0.9400 . ?
C62 C63 1.3900 . ?
C62 H62 0.9400 . ?
C63 C64 1.3900 . ?
C63 C66 1.451(7) . ?
C64 C65 1.3900 . ?
C64 H64 0.9400 . ?
C65 H65 0.9400 . ?
C67 C68 1.492(10) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9400 . ?
C70 C71 1.3900 . ?
C70 H70 0.9400 . ?
C71 C72 1.3900 . ?
C71 C74 1.426(9) . ?
C72 C73 1.3900 . ?
C72 H72 0.9400 . ?
C73 H73 0.9400 . ?
C74 C75 1.171(9) . ?
C75 C76 1.462(10) . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C77 C78 1.3900 . ?
C77 H77 0.9400 . ?
C78 C82 1.353(8) . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C79 H79 0.9400 . ?
C80 C81 1.3900 . ?
C80 C91 1.413(9) . ?
C81 H81 0.9400 . ?
C82 C83 1.305(9) . ?
C83 C84 1.397(9) . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C85 C86 1.3900 . ?
C85 H85 0.9400 . ?
C86 C87 1.3900 . ?
C86 H86 0.9400 . ?
C87 C88 1.3900 . ?
C87 C90 1.421(6) . ?
C88 C89 1.3900 . ?
C88 H88 0.9400 . ?
C89 H89 0.9400 . ?
C91 C92 1.202(10) . ?
C92 C93 1.445(11) . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 C95 1.3900 . ?
C94 H94 0.9400 . ?
C95 C96 1.3900 . ?
C95 H95 0.9400 . ?
C96 C97 1.3900 . ?
C96 C99 1.461(8) . ?
C97 C98 1.3900 . ?
C97 H97 0.9400 . ?
C98 H98 0.9400 . ?
C100 C101 1.433(8) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9400 . ?
C103 C104 1.3900 . ?
C103 H103 0.9400 . ?
C104 C105 1.3900 . ?
C104 C107 1.457(8) . ?
C105 C106 1.3900 . ?
C105 H105 0.9400 . ?
C106 H106 0.9400 . ?
C107 C108 1.143(8) . ?
C108 C109 1.485(9) . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C110 C111 1.3900 . ?
C110 H110 0.9400 . ?
C111 C112 1.3900 . ?
C111 C115 1.405(9) . ?
C112 C113 1.3900 . ?
C112 H112 0.9400 . ?
C113 C114 1.3900 . ?
C113 C124 1.447(9) . ?
C114 H114 0.9400 . ?
C115 C116 1.179(9) . ?
C116 C117 1.491(9) . ?
C117 C118 1.3900 . ?
C117 C122 1.3900 . ?
C118 C119 1.3900 . ?
C118 H118 0.9400 . ?
C119 C120 1.3900 . ?
C119 H119 0.9400 . ?
C120 C121 1.3900 . ?
C120 C123 1.484(7) . ?
C121 C122 1.3900 . ?
C121 H121 0.9400 . ?
C122 H122 0.9400 . ?
C124 C125 1.203(9) . ?
C125 C126 1.424(9) . ?
C126 C131 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?
C127 H127 0.9400 . ?
C128 C129 1.3900 . ?
C128 H128 0.9400 . ?
C129 C130 1.3900 . ?
C129 C132 1.442(8) . ?
C130 C131 1.3900 . ?
C130 H130 0.9400 . ?
C131 H131 0.9400 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag


















































































































































































































































































































































































































































































































O7 Cu1 O5 171.3(2) 1_455 1_554 ?
O7 Cu1 O3 89.26(18) 1_455 6_475 ?
O5 Cu1 O3 90.74(19) 1_554 6_475 ?
O7 Cu1 O1 90.81(18) 1_455 . ?
O5 Cu1 O1 86.86(18) 1_554 . ?
O3 Cu1 O1 164.5(2) 6_475 . ?
O7 Cu1 O9 92.40(19) 1_455 . ?
O5 Cu1 O9 96.2(2) 1_554 . ?
O3 Cu1 O9 98.23(19) 6_475 . ?
O1 Cu1 O9 97.28(19) . . ?
O7 Cu1 Cu2 84.84(14) 1_455 . ?
O5 Cu1 Cu2 86.54(16) 1_554 . ?
O3 Cu1 Cu2 82.57(14) 6_475 . ?
O1 Cu1 Cu2 81.97(15) . . ?
O9 Cu1 Cu2 177.12(14) . . ?
O4 Cu2 O2 172.1(2) 6_475 . ?
O4 Cu2 O8 88.21(18) 6_475 1_455 ?
O2 Cu2 O8 89.94(17) . 1_455 ?
O4 Cu2 O6 92.34(19) 6_475 1_554 ?
O2 Cu2 O6 87.44(19) . 1_554 ?
O8 Cu2 O6 164.7(2) 1_455 1_554 ?
O4 Cu2 O10 96.03(19) 6_475 . ?
O2 Cu2 O10 91.73(19) . . ?
O8 Cu2 O10 93.85(18) 1_455 . ?
O6 Cu2 O10 101.25(19) 1_554 . ?
O4 Cu2 Cu1 86.23(15) 6_475 . ?
O2 Cu2 Cu1 85.96(14) . . ?
O8 Cu2 Cu1 83.97(13) 1_455 . ?
O6 Cu2 Cu1 80.85(15) 1_554 . ?
O10 Cu2 Cu1 176.81(16) . . ?
O17 Cu3 O15 168.2(2) . . ?
O17 Cu3 O13 88.8(2) . 6_576 ?
O15 Cu3 O13 89.62(19) . 6_576 ?
O17 Cu3 O11 89.2(2) . . ?
O15 Cu3 O11 89.9(2) . . ?
O13 Cu3 O11 168.2(2) 6_576 . ?
O17 Cu3 O19 96.8(2) . . ?
O15 Cu3 O19 95.0(2) . . ?
O13 Cu3 O19 95.2(2) 6_576 . ?
O11 Cu3 O19 96.6(2) . . ?
O17 Cu3 Cu4 84.17(18) . . ?
O15 Cu3 Cu4 84.02(14) . . ?
O13 Cu3 Cu4 84.35(15) 6_576 . ?
O11 Cu3 Cu4 83.85(15) . . ?
O19 Cu3 Cu4 178.96(14) . . ?
O12 Cu4 O14 169.2(2) . 6_576 ?
O12 Cu4 O16 89.91(17) . . ?
O14 Cu4 O16 87.96(17) 6_576 . ?
O12 Cu4 O18 89.26(18) . . ?
O14 Cu4 O18 90.52(18) 6_576 . ?
O16 Cu4 O18 167.5(2) . . ?
O12 Cu4 O20 99.6(2) . . ?
O14 Cu4 O20 91.1(2) 6_576 . ?
O16 Cu4 O20 92.04(18) . . ?
O18 Cu4 O20 100.4(2) . . ?
O12 Cu4 Cu3 85.64(15) . . ?
O14 Cu4 Cu3 83.58(14) 6_576 . ?
O16 Cu4 Cu3 84.09(14) . . ?
O18 Cu4 Cu3 83.42(16) . . ?
O20 Cu4 Cu3 173.49(15) . . ?
O21 Cu5 O23 171.3(2) . . ?
O21 Cu5 O27 89.76(17) . 8_565 ?
O23 Cu5 O27 87.95(17) . 8_565 ?
O21 Cu5 O25 91.39(17) . 3 ?
O23 Cu5 O25 88.66(17) . 3 ?
O27 Cu5 O25 164.9(2) 8_565 3 ?
O21 Cu5 O29 100.2(2) . . ?
O23 Cu5 O29 88.5(2) . . ?
O27 Cu5 O29 102.75(18) 8_565 . ?
O25 Cu5 O29 91.81(18) 3 . ?
O21 Cu5 Cu6 85.81(17) . . ?
O23 Cu5 Cu6 85.56(17) . . ?
O27 Cu5 Cu6 82.53(15) 8_565 . ?
O25 Cu5 Cu6 82.58(15) 3 . ?
O29 Cu5 Cu6 171.89(15) . . ?
O26 Cu6 O28 169.4(2) 3 8_565 ?
O26 Cu6 O22 89.87(18) 3 . ?
O28 Cu6 O22 89.21(17) 8_565 . ?
O26 Cu6 O24 90.50(17) 3 . ?
O28 Cu6 O24 87.60(17) 8_565 . ?
O22 Cu6 O24 164.5(2) . . ?
O26 Cu6 O30 95.3(2) 3 . ?
O28 Cu6 O30 95.22(18) 8_565 . ?
O22 Cu6 O30 98.8(2) . . ?
O24 Cu6 O30 96.5(2) . . ?
O26 Cu6 Cu5 84.22(17) 3 . ?
O28 Cu6 Cu5 85.22(16) 8_565 . ?
O22 Cu6 Cu5 82.67(16) . . ?
O24 Cu6 Cu5 82.00(16) . . ?
O30 Cu6 Cu5 178.44(12) . . ?
C1 O1 Cu1 127.3(5) . . ?
C1 O2 Cu2 122.3(4) . . ?
C132 O3 Cu1 124.4(5) . 6_676 ?
C132 O4 Cu2 127.6(5) . 6_676 ?
C99 O5 Cu1 122.3(5) . 1_556 ?
C99 O6 Cu2 127.6(5) . 1_556 ?
C123 O7 Cu1 122.4(4) . 1_655 ?
C123 O8 Cu2 124.1(5) . 1_655 ?
Cu1 O9 H9A 109.5 . . ?
Cu1 O9 H9B 109.5 . . ?
H9A O9 H9B 109.5 . . ?
Cu1 O9 H9C 109.5 . . ?
H9A O9 H9C 109.5 . . ?
H9B O9 H9C 109.5 . . ?
Cu2 O10 H10A 109.5 . . ?
Cu2 O10 H10B 109.5 . . ?
H10A O10 H10B 109.5 . . ?
Cu2 O10 H10C 109.5 . . ?
H10A O10 H10C 109.5 . . ?
H10B O10 H10C 109.5 . . ?
C24 O11 Cu3 123.9(5) . . ?
C24 O12 Cu4 121.0(5) . . ?
C66 O13 Cu3 125.1(5) . 6_575 ?
C66 O14 Cu4 125.2(4) . 6_575 ?
C34 O15 Cu3 128.8(5) . . ?
C34 O16 Cu4 121.9(4) . . ?
C67 O17 Cu3 127.7(6) . . ?
C67 O18 Cu4 121.7(5) . . ?
Cu3 O19 H19A 109.5 . . ?
Cu3 O19 H19B 109.5 . . ?
H19A O19 H19B 109.5 . . ?
Cu3 O19 H19C 109.5 . . ?
H19A O19 H19C 109.5 . . ?
H19B O19 H19C 109.5 . . ?
Cu4 O20 H20A 109.5 . . ?
Cu4 O20 H20B 109.5 . . ?
H20A O20 H20B 109.5 . . ?
Cu4 O20 H20C 109.5 . . ?
H20A O20 H20C 109.5 . . ?
H20B O20 H20C 109.5 . . ?
C57 O21 Cu5 124.9(5) . . ?
C57 O22 Cu6 124.0(5) . . ?
C100 O23 Cu5 125.9(6) . . ?
C100 O24 Cu6 125.6(5) . . ?
C33 O25 Cu5 126.9(6) . 3_445 ?
C33 O26 Cu6 126.8(5) . 3_445 ?
C90 O27 Cu5 126.9(5) . 8_466 ?
C90 O28 Cu6 124.8(4) . 8_466 ?
Cu5 O29 H29A 109.5 . . ?
Cu5 O29 H29B 109.5 . . ?
H29A O29 H29B 109.5 . . ?
Cu5 O29 H29C 109.5 . . ?
H29A O29 H29C 109.5 . . ?
H29B O29 H29C 109.5 . . ?
Cu6 O30 H30A 109.5 . . ?
Cu6 O30 H30B 109.5 . . ?
H30A O30 H30B 109.5 . . ?
Cu6 O30 H30C 109.5 . . ?
H30A O30 H30C 109.5 . . ?
H30B O30 H30C 109.5 . . ?
O1 C1 O2 121.0(7) . . ?
O1 C1 C2 123.6(8) . . ?
O2 C1 C2 115.1(7) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.3(6) . . ?
C7 C2 C1 121.6(6) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 121.1(6) . . ?
C6 C5 C8 118.8(6) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C5 175.2(9) . . ?
C8 C9 C10 176.1(9) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 118.4(5) . . ?
C15 C10 C9 121.6(5) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C16 120.8(5) . . ?
C13 C12 C16 118.9(5) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C25 120.0(5) . . ?
C15 C14 C25 119.8(5) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C17 C16 C12 178.1(9) . . ?
C16 C17 C18 177.4(9) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 118.2(7) . . ?
C23 C18 C17 121.6(7) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C24 120.1(8) . . ?
C22 C21 C24 119.8(8) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
O11 C24 O12 125.1(7) . . ?
O11 C24 C21 118.2(9) . . ?
O12 C24 C21 116.4(9) . . ?
C26 C25 C14 175.7(9) . . ?
C25 C26 C27 175.8(8) . . ?
C26 C27 C28 119.3(5) . . ?
C26 C27 C32 120.6(5) . . ?
C28 C27 C32 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 120.4(7) . . ?
C31 C30 C33 119.6(7) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
O25 C33 O26 119.2(6) . . ?
O25 C33 C30 123.0(10) . . ?
O26 C33 C30 117.9(10) . . ?
O15 C34 O16 118.7(6) . . ?
O15 C34 C35 127.2(8) . . ?
O16 C34 C35 111.2(8) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 112.0(7) . . ?
C40 C35 C34 127.9(7) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C41 C38 C39 120.0(7) . . ?
C41 C38 C37 120.0(6) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C42 C41 C38 176.3(8) . . ?
C41 C42 C43 177.9(8) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 116.5(5) . . ?
C48 C43 C42 123.5(5) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C49 118.7(6) . . ?
C44 C45 C49 121.2(6) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C58 120.8(6) . . ?
C48 C47 C58 119.1(6) . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C45 178.3(8) . . ?
C49 C50 C51 178.9(8) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C50 122.5(7) . . ?
C56 C51 C50 117.4(7) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C57 124.7(8) . . ?
C53 C54 C57 115.3(8) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
O21 C57 O22 122.2(6) . . ?
O21 C57 C54 123.6(9) . . ?
O22 C57 C54 114.2(9) . . ?
C59 C58 C47 172.7(8) . . ?
C58 C59 C60 174.7(8) . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C59 123.2(6) . . ?
C65 C60 C59 116.7(6) . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 C66 118.1(7) . . ?
C64 C63 C66 121.9(7) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
O13 C66 O14 121.1(6) . . ?
O13 C66 C63 121.4(8) . . ?
O14 C66 C63 117.5(7) . . ?
O17 C67 O18 122.7(8) . . ?
O17 C67 C68 125.0(9) . . ?
O18 C67 C68 112.3(10) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 124.1(8) . . ?
C73 C68 C67 115.8(7) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 C74 115.5(7) . . ?
C70 C71 C74 124.5(7) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C68 C73 H73 120.0 . . ?
C75 C74 C71 173.3(10) . . ?
C74 C75 C76 175.8(9) . . ?
C77 C76 C81 120.0 . . ?
C77 C76 C75 121.0(5) . . ?
C81 C76 C75 118.9(5) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C82 C78 C77 121.0(5) . . ?
C82 C78 C79 119.0(5) . . ?
C77 C78 C79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 C91 122.4(5) . . ?
C81 C80 C91 117.6(5) . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?
C83 C82 C78 178.7(8) . . ?
C82 C83 C84 177.1(8) . . ?
C85 C84 C89 120.0 . . ?
C85 C84 C83 120.6(6) . . ?
C89 C84 C83 119.4(6) . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 C90 120.1(7) . . ?
C88 C87 C90 119.4(7) . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C84 120.0 . . ?
C88 C89 H89 120.0 . . ?
C84 C89 H89 120.0 . . ?
O27 C90 O28 118.7(5) . . ?
O27 C90 C87 123.3(9) . . ?
O28 C90 C87 116.9(9) . . ?
C92 C91 C80 176.7(10) . . ?
C91 C92 C93 178.0(10) . . ?
C94 C93 C98 120.0 . . ?
C94 C93 C92 120.3(7) . . ?
C98 C93 C92 119.7(7) . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 C99 120.6(8) . . ?
C95 C96 C99 119.4(8) . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C93 120.0 . . ?
C97 C98 H98 120.0 . . ?
C93 C98 H98 120.0 . . ?
O6 C99 O5 121.5(7) . . ?
O6 C99 C96 120.2(9) . . ?
O5 C99 C96 117.9(9) . . ?
O23 C100 O24 120.4(7) . . ?
O23 C100 C101 122.3(9) . . ?
O24 C100 C101 117.3(9) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C100 122.2(8) . . ?
C106 C101 C100 117.8(8) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 C107 120.5(7) . . ?
C103 C104 C107 119.0(7) . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C108 C107 C104 176.0(9) . . ?
C107 C108 C109 175.1(8) . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C108 122.4(6) . . ?
C114 C109 C108 117.6(6) . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C111 C112 120.0 . . ?
C110 C111 C115 117.7(6) . . ?
C112 C111 C115 122.2(6) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 C124 118.1(6) . . ?
C114 C113 C124 121.8(6) . . ?
C113 C114 C109 120.0 . . ?
C113 C114 H114 120.0 . . ?
C109 C114 H114 120.0 . . ?
C116 C115 C111 177.0(8) . . ?
C115 C116 C117 177.7(8) . . ?
C118 C117 C122 120.0 . . ?
C118 C117 C116 119.8(6) . . ?
C122 C117 C116 120.2(6) . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C117 C118 H118 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 C123 121.1(7) . . ?
C121 C120 C123 118.9(7) . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C122 C117 120.0 . . ?
C121 C122 H122 120.0 . . ?
C117 C122 H122 120.0 . . ?
O8 C123 O7 123.6(6) . . ?
O8 C123 C120 123.6(9) . . ?
O7 C123 C120 112.6(8) . . ?
C125 C124 C113 176.8(9) . . ?
C124 C125 C126 175.6(9) . . ?
C131 C126 C127 120.0 . . ?
C131 C126 C125 117.7(7) . . ?
C127 C126 C125 122.2(7) . . ?
C128 C127 C126 120.0 . . ?
C128 C127 H127 120.0 . . ?
C126 C127 H127 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C127 C128 H128 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 C132 125.9(7) . . ?
C128 C129 C132 114.0(7) . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C129 C130 H130 120.0 . . ?
C130 C131 C126 120.0 . . ?
C130 C131 H131 120.0 . . ?
C126 C131 H131 120.0 . . ?
O4 C132 O3 118.4(7) . . ?
O4 C132 C129 126.8(8) . . ?
O3 C132 C129 114.1(8) . . ?



_refine_diff_density_max         0.505

_refine_diff_density_min         -0.440

_refine_diff_density_rms         0.046




# SQUEEZE RESULTS (APPEND TO CIF)

# Note: Data are Listed for all Voids in the P1 Unit Cell

# i.e. Centre of Gravity, Solvent Accessible Volume,

# Recovered number of Electrons in the Void and

# Details about the Squeezed Material

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 -0.003 0.003 0.158 63340 12665 ' '

_platon_squeeze_details          
;

;



_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 970217'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_TCM-8



_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C66 H36 Cu3 O15'

_chemical_formula_sum            
'C66 H36 Cu3 O15'

_chemical_formula_weight         1259.57

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source








Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'



_space_group_crystal_system      monoclinic

_space_group_IT_number           12

_space_group_name_H-M_alt        'C 2/m'

_space_group_name_Hall           '-C 2y'



_shelx_space_group_comment       
;

The symmetry employed for this shelxl refinement is uniquely defined

by the following loop, which should always be used as a source of

symmetry information in preference to the above space-group names.

They are only intended as comments.

;



loop_

_space_group_symop_operation_xyz








'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'



_cell_length_a                   71.400(8)

_cell_length_b                   42.999(4)

_cell_length_c                   42.569(4)

_cell_angle_alpha                90

_cell_angle_beta                 126.08(2)

_cell_angle_gamma                90

_cell_volume                     105620(29)

_cell_formula_units_Z            16

_cell_measurement_temperature    220(2)

_cell_measurement_reflns_used    9932

_cell_measurement_theta_min      2.4248

_cell_measurement_theta_max      39.1014



_exptl_crystal_description       plate

_exptl_crystal_colour            blue

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    0.317

_exptl_crystal_F_000             10224

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.15

_exptl_crystal_size_mid          0.10

_exptl_crystal_size_min          0.10

_exptl_absorpt_coefficient_mu    0.408

_shelx_estimated_absorpt_T_min   ?

_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.686

_exptl_absorpt_correction_T_max  0.749

_exptl_absorpt_process_details   SADABS



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      220(2)

_diffrn_radiation_wavelength     1.54184

_diffrn_radiation_type           CuK\a

_diffrn_source                   'copper microfocus'

_diffrn_measurement_device_type  'Bruker APEX-II'

_diffrn_measurement_method       'omega or phi oscillation scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            115573

_diffrn_reflns_av_unetI/netI     0.2232

_diffrn_reflns_av_R_equivalents  0.1582

_diffrn_reflns_limit_h_min       -58

_diffrn_reflns_limit_h_max       64

_diffrn_reflns_limit_k_min       -29

_diffrn_reflns_limit_k_max       36

_diffrn_reflns_limit_l_min       -38

_diffrn_reflns_limit_l_max       38

_diffrn_reflns_theta_min         2.423

_diffrn_reflns_theta_max         44.640

_diffrn_reflns_theta_full        67.684

_diffrn_measured_fraction_theta_max 0.918

_diffrn_measured_fraction_theta_full 0.404

_diffrn_reflns_Laue_measured_fraction_max 0.918

_diffrn_reflns_Laue_measured_fraction_full 0.404

_diffrn_reflns_point_group_measured_fraction_max 0.918

_diffrn_reflns_point_group_measured_fraction_full 0.404

_reflns_number_total             39170

_reflns_number_gt                15508

_reflns_threshold_expression     'I > 2σ(I)'

_reflns_Friedel_coverage         0.000

_reflns_Friedel_fraction_max     .

_reflns_Friedel_fraction_full    .



_reflns_special_details          
;

 Reflections were merged by SHELXL according to the crystal

 class for the calculation of statistics and refinement.

 

 _reflns_Friedel_fraction is defined as the number of unique

 Friedel pairs measured divided by the number that would be

 possible theoretically, ignoring centric projections and

 systematic absences.

;



_computing_data_collection       'Bruker APEX2 software'

_computing_cell_refinement       'SAINT V7.68A integration software'

_computing_data_reduction        'SAINT V7.68A integration software'

_computing_structure_solution    SHELXS-97

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_computing_molecular_graphics    Diamond

_computing_publication_material  ?



_refine_special_details          
;

 ?

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   ?

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         39170

_refine_ls_number_parameters     1417

_refine_ls_number_restraints     120

_refine_ls_R_factor_all          0.1292

_refine_ls_R_factor_gt           0.0609

_refine_ls_wR_factor_ref         0.1405

_refine_ls_wR_factor_gt          0.1273

_refine_ls_goodness_of_fit_ref   0.769

_refine_ls_restrained_S_all      0.777

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_site_symmetry_order

_atom_site_calc_flag

_atom_site_refinement_flags_posn

_atom_site_refinement_flags_adp

_atom_site_refinement_flags_occupancy

_atom_site_disorder_assembly

_atom_site_disorder_group











































































































































































































































































Cu1 Cu 0.33886(2) 0.23657(2) 0.75457(2) 0.0876(3) Uani 1 1 d . . . . .
Cu2 Cu 0.30536(2) 0.26470(2) 0.75261(2) 0.0847(3) Uani 1 1 d . . . . .
Cu3 Cu 0.34964(2) 0.23353(2) 0.29603(2) 0.0937(3) Uani 1 1 d . . . . .
Cu4 Cu 0.31485(2) 0.26156(2) 0.23361(2) 0.0940(3) Uani 1 1 d . . . . .
Cu5 Cu 0.07672(2) 0.5000 0.21548(3) 0.0929(4) Uani 1 2 d S T P . .
Cu6 Cu 0.07765(2) 0.5000 0.27820(3) 0.0933(4) Uani 1 2 d S T P . .
Cu7 Cu 0.57664(2) 0.53066(2) 0.76507(2) 0.0991(3) Uani 1 1 d . . . . .
O1 O 0.32036(8) 0.24700(9) 0.69949(10) 0.0988(15) Uani 1 1 d . . . . .
O2 O 0.29032(7) 0.26890(9) 0.69721(10) 0.0973(14) Uani 1 1 d . . . . .
O3 O 0.35286(7) 0.23052(9) 0.80964(10) 0.0995(13) Uani 1 1 d . . . . .
O4 O 0.32446(7) 0.25817(10) 0.80855(11) 0.1071(17) Uani 1 1 d . . . . .
O5 O 0.31972(7) 0.19859(8) 0.74140(8) 0.0839(12) Uani 1 1 d . . . . .
O6 O 0.29265(6) 0.22246(10) 0.74475(9) 0.0873(15) Uani 1 1 d . . . . .
O7 O 0.35256(8) 0.27911(13) 0.76712(10) 0.1049(17) Uani 1 1 d . . . . .
O8 O 0.32283(8) 0.30301(12) 0.76184(11) 0.1052(18) Uani 1 1 d . . . . .
O9 O 0.36430(5) 0.21320(8) 0.74957(11) 0.1453(15) Uani 1 1 d . . . . .
H9A H 0.3593 0.2145 0.7230 0.218 Uiso 0.6667 1 calc R U P . .
H9B H 0.3655 0.1915 0.7569 0.218 Uiso 0.6667 1 calc R U P . .
H9C H 0.3793 0.2232 0.7667 0.218 Uiso 0.6667 1 calc R U P . .
O10 O 0.27900(5) 0.28613(7) 0.75523(8) 0.1119(12) Uani 1 1 d . . . . .
H10A H 0.2839 0.2860 0.7819 0.168 Uiso 0.6667 1 calc R U P . .
H10B H 0.2646 0.2746 0.7390 0.168 Uiso 0.6667 1 calc R U P . .
H10C H 0.2766 0.3074 0.7460 0.168 Uiso 0.6667 1 calc R U P . .
O11 O 0.33337(7) 0.24091(9) 0.31799(10) 0.1003(14) Uani 1 1 d . . . . .
O12 O 0.30119(6) 0.26039(8) 0.26196(12) 0.0974(13) Uani 1 1 d . . . . .
O15 O 0.36243(7) 0.27675(10) 0.31258(11) 0.1011(14) Uani 1 1 d . . . . .
O16 O 0.33109(7) 0.29987(8) 0.26109(12) 0.1001(13) Uani 1 1 d . . . . .
O19 O 0.37876(5) 0.21015(8) 0.34623(8) 0.1392(14) Uani 1 1 d . . . . .
H19A H 0.3897 0.2041 0.3409 0.209 Uiso 0.6667 1 calc R U P . .
H19B H 0.3734 0.1918 0.3519 0.209 Uiso 0.6667 1 calc R U P . .
H19C H 0.3863 0.2241 0.3684 0.209 Uiso 0.6667 1 calc R U P . .
O20 O 0.28657(5) 0.28549(8) 0.18273(8) 0.1355(13) Uani 1 1 d . . . . .
H20A H 0.2747 0.2904 0.1863 0.203 Uiso 0.6667 1 calc R U P . .
H20B H 0.2801 0.2723 0.1601 0.203 Uiso 0.6667 1 calc R U P . .
H20C H 0.2923 0.3046 0.1790 0.203 Uiso 0.6667 1 calc R U P . .
O21 O 0.10088(6) 0.46799(9) 0.24400(13) 0.1054(13) Uani 1 1 d . . . . .
O22 O 0.10086(8) 0.46791(11) 0.29698(13) 0.1158(18) Uani 1 1 d . . . . .
O25 O 0.07737(8) 0.5000 0.16555(11) 0.1316(18) Uani 1 2 d S T P . .
H25A H 0.0885 0.5152 0.1692 0.197 Uiso 0.3333 1 calc R U P . .
H25B H 0.0621 0.5053 0.1425 0.197 Uiso 0.3333 1 calc R U P . .
H25C H 0.0817 0.4795 0.1624 0.197 Uiso 0.3333 1 calc R U P . .
O26 O 0.07846(9) 0.5000 0.32994(12) 0.1329(19) Uani 1 2 d S T P . .
H26A H 0.0676 0.5154 0.3272 0.199 Uiso 0.3333 1 calc R U P . .
H26B H 0.0940 0.5050 0.3524 0.199 Uiso 0.3333 1 calc R U P . .
H26C H 0.0741 0.4796 0.3334 0.199 Uiso 0.3333 1 calc R U P . .
O31 O 0.55111(8) 0.52642(11) 0.70972(14) 0.1107(16) Uani 1 1 d . . . . .
O32 O 0.60119(7) 0.52599(11) 0.81905(13) 0.1168(15) Uani 1 1 d . . . . .
O34 O 0.57664(6) 0.58134(7) 0.76500(10) 0.1400(13) Uani 1 1 d . . . . .
H34A H 0.5648 0.5888 0.7390 0.210 Uiso 0.6667 1 calc R U P . .
H34B H 0.5917 0.5889 0.7732 0.210 Uiso 0.6667 1 calc R U P . .
H34C H 0.5734 0.5889 0.7828 0.210 Uiso 0.6667 1 calc R U P . .
O35 O 0.55465(8) 0.52624(11) 0.77779(11) 0.1122(15) Uani 1 1 d . . . . .
C1 C 0.30096(15) 0.26137(15) 0.68322(18) 0.085(2) Uani 1 1 d D . . . .
C2 C 0.28914(10) 0.26797(11) 0.64004(10) 0.0961(19) Uani 1 1 d DG . . . .
C3 C 0.29888(6) 0.25838(9) 0.62142(18) 0.105(2) Uani 1 1 d G . . . .
H3 H 0.3127 0.2469 0.6351 0.126 Uiso 1 1 calc R U . . .
C4 C 0.28815(11) 0.26581(11) 0.58257(19) 0.117(2) Uani 1 1 d G . . . .
H4 H 0.2947 0.2593 0.5700 0.140 Uiso 1 1 calc R U . . .
C5 C 0.26767(11) 0.28282(12) 0.56233(10) 0.114(2) Uani 1 1 d G . . . .
C6 C 0.25792(6) 0.29241(9) 0.58094(19) 0.127(2) Uani 1 1 d G . . . .
H6 H 0.2441 0.3039 0.5673 0.153 Uiso 1 1 calc R U . . .
C7 C 0.26865(11) 0.28499(11) 0.6198(2) 0.126(2) Uani 1 1 d G . . . .
H7 H 0.2621 0.2915 0.6324 0.151 Uiso 1 1 calc R U . . .
C8 C 0.25799(11) 0.29172(15) 0.5221(2) 0.130(2) Uani 1 1 d . . . . .
C9 C 0.25034(10) 0.29705(13) 0.4889(2) 0.112(2) Uani 1 1 d . . . . .
C10 C 0.24181(11) 0.30397(13) 0.45031(11) 0.106(2) Uani 1 1 d G . . . .
C11 C 0.25302(7) 0.29171(9) 0.43527(18) 0.112(2) Uani 1 1 d G . . . .
H11 H 0.2661 0.2790 0.4508 0.135 Uiso 1 1 calc R U . . .
C12 C 0.24484(10) 0.29823(12) 0.3972(2) 0.108(2) Uani 1 1 d G . . . .
C13 C 0.22545(11) 0.31703(13) 0.37415(10) 0.109(2) Uani 1 1 d G . . . .
H13 H 0.2199 0.3214 0.3484 0.131 Uiso 1 1 calc R U . . .
C14 C 0.21424(7) 0.32929(10) 0.38919(19) 0.113(2) Uani 1 1 d G . . . .
C15 C 0.22242(11) 0.32276(12) 0.4273(2) 0.120(2) Uani 1 1 d G . . . .
H15 H 0.2148 0.3311 0.4374 0.145 Uiso 1 1 calc R U . . .
C16 C 0.25750(13) 0.28606(16) 0.38222(16) 0.104(2) Uani 1 1 d . . . . .
C17 C 0.26759(14) 0.27557(16) 0.3698(2) 0.119(3) Uani 1 1 d . . . . .
C18 C 0.27900(12) 0.26706(10) 0.3531(2) 0.105(2) Uani 1 1 d G . . . .
C19 C 0.30256(12) 0.26051(10) 0.37480(9) 0.126(2) Uani 1 1 d G . . . .
H19 H 0.3114 0.2596 0.4021 0.151 Uiso 1 1 calc R U . . .
C20 C 0.31304(6) 0.25527(10) 0.3562(2) 0.139(3) Uani 1 1 d G . . . .
H20 H 0.3290 0.2508 0.3709 0.167 Uiso 1 1 calc R U . . .
C21 C 0.29996(12) 0.25658(9) 0.3159(2) 0.0885(17) Uani 1 1 d DG . . . .
C22 C 0.27639(12) 0.26313(9) 0.29418(9) 0.1019(19) Uani 1 1 d G . . . .
H22 H 0.2675 0.2640 0.2669 0.122 Uiso 1 1 calc R U . . .
C23 C 0.26592(6) 0.26837(9) 0.3127(2) 0.118(2) Uani 1 1 d G . . . .
H23 H 0.2500 0.2728 0.2981 0.142 Uiso 1 1 calc R U . . .
C24 C 0.31267(14) 0.25290(14) 0.2978(2) 0.086(2) Uani 1 1 d D . . . .
C25 C 0.19508(15) 0.3489(2) 0.3649(2) 0.131(3) Uani 1 1 d . . . . .
C26 C 0.18011(17) 0.3670(2) 0.3499(2) 0.137(3) Uani 1 1 d . . . . .
C27 C 0.16162(8) 0.39100(12) 0.3274(2) 0.141(3) Uani 1 1 d G . . . .
C28 C 0.15213(12) 0.40248(16) 0.29032(19) 0.161(4) Uani 1 1 d G . . . .
H28 H 0.1575 0.3952 0.2762 0.194 Uiso 1 1 calc R U . . .
C29 C 0.13465(11) 0.42469(15) 0.27420(11) 0.134(3) Uani 1 1 d G . . . .
H29 H 0.1282 0.4325 0.2491 0.161 Uiso 1 1 calc R U . . .
C30 C 0.12664(8) 0.43540(11) 0.2951(2) 0.111(2) Uani 1 1 d DG . . . .
C31 C 0.13613(12) 0.42392(15) 0.3322(2) 0.145(3) Uani 1 1 d G . . . .
H31 H 0.1307 0.4312 0.3463 0.174 Uiso 1 1 calc R U . . .
C32 C 0.15362(12) 0.40172(15) 0.34830(10) 0.145(3) Uani 1 1 d G . . . .
H32 H 0.1600 0.3940 0.3734 0.173 Uiso 1 1 calc R U . . .
C33 C 0.10844(11) 0.45974(17) 0.2778(3) 0.112(3) Uani 1 1 d D . . . .
C34 C 0.34208(14) 0.24284(18) 0.82313(18) 0.090(2) Uani 1 1 d D . . . .
C35 C 0.35635(11) 0.23575(13) 0.86807(10) 0.1062(19) Uani 1 1 d DG . . . .
C36 C 0.37682(12) 0.21872(12) 0.8892(2) 0.149(3) Uani 1 1 d G . . . .
H36 H 0.3832 0.2107 0.8768 0.179 Uiso 1 1 calc R U . . .
C37 C 0.38789(7) 0.21350(11) 0.92866(19) 0.172(3) Uani 1 1 d G . . . .
H37 H 0.4017 0.2020 0.9429 0.206 Uiso 1 1 calc R U . . .
C38 C 0.37849(12) 0.22530(13) 0.94698(11) 0.141(3) Uani 1 1 d G . . . .
C39 C 0.35803(12) 0.24232(13) 0.9258(2) 0.168(3) Uani 1 1 d G . . . .
H39 H 0.3517 0.2503 0.9382 0.201 Uiso 1 1 calc R U . . .
C40 C 0.34696(7) 0.24755(10) 0.8864(2) 0.143(3) Uani 1 1 d G . . . .
H40 H 0.3331 0.2591 0.8721 0.172 Uiso 1 1 calc R U . . .
C41 C 0.39056(12) 0.21587(17) 0.9868(2) 0.160(3) Uani 1 1 d . . . . .
C42 C 0.39887(11) 0.20933(17) 1.0194(2) 0.152(3) Uani 1 1 d . . . . .
C43 C 0.41076(12) 0.19920(15) 1.05898(11) 0.159(3) Uani 1 1 d G . . . .
C44 C 0.42985(12) 0.17948(15) 1.0779(2) 0.174(3) Uani 1 1 d G . . . .
H44 H 0.4360 0.1723 1.0649 0.209 Uiso 1 1 calc R U . . .
C45 C 0.43981(8) 0.17045(12) 1.1160(2) 0.153(3) Uani 1 1 d G . . . .
C46 C 0.43068(11) 0.18113(14) 1.13525(11) 0.158(3) Uani 1 1 d G . . . .
H46 H 0.4374 0.1750 1.1610 0.190 Uiso 1 1 calc R U . . .
C47 C 0.41159(12) 0.20085(14) 1.11631(19) 0.170(3) Uani 1 1 d G U . . .
C48 C 0.40163(8) 0.20988(11) 1.07818(19) 0.170(3) Uani 1 1 d G . . . .
H48 H 0.3887 0.2232 1.0654 0.204 Uiso 1 1 calc R U . . .
C49 C 0.45831(17) 0.1495(2) 1.1341(2) 0.165(3) Uani 1 1 d . . . . .
C50 C 0.47369(16) 0.1317(2) 1.1482(2) 0.157(3) Uani 1 1 d . . . . .
C51 C 0.49210(9) 0.10884(12) 1.1671(2) 0.146(3) Uani 1 1 d G U . . .
C52 C 0.50017(12) 0.09844(15) 1.14615(11) 0.158(3) Uani 1 1 d G . . . .
H52 H 0.4937 0.1062 1.1211 0.190 Uiso 1 1 calc R U . . .
C53 C 0.51783(12) 0.07650(15) 1.1623(2) 0.139(3) Uani 1 1 d G . . . .
H53 H 0.5233 0.0695 1.1481 0.167 Uiso 1 1 calc R U . . .
C54 C 0.52743(8) 0.06496(12) 1.1993(2) 0.113(2) Uani 1 1 d DG . . . .
C55 C 0.51937(12) 0.07536(16) 1.22029(11) 0.157(3) Uani 1 1 d G . . . .
H55 H 0.5259 0.0676 1.2454 0.188 Uiso 1 1 calc R U . . .
C56 C 0.50170(13) 0.09730(16) 1.20417(19) 0.188(4) Uani 1 1 d G . . . .
H56 H 0.4962 0.1043 1.2183 0.226 Uiso 1 1 calc R U . . .
C57 C 0.40294(16) 0.2093(2) 1.1364(2) 0.185(4) Uani 1 1 d . . . . .
C58 C 0.39409(16) 0.2172(2) 1.1548(3) 0.192(4) Uani 1 1 d . . . . .
C59 C 0.38476(12) 0.22466(15) 1.1770(2) 0.182(4) Uani 1 1 d G . . . .
C60 C 0.39428(8) 0.21302(12) 1.2140(2) 0.191(4) Uani 1 1 d G . . . .
H60 H 0.4080 0.2013 1.2268 0.229 Uiso 1 1 calc R U . . .
C61 C 0.38350(14) 0.21874(14) 1.23193(11) 0.165(3) Uani 1 1 d G . . . .
H61 H 0.3899 0.2109 1.2570 0.197 Uiso 1 1 calc R U . . .
C62 C 0.36319(13) 0.23611(15) 1.2129(2) 0.117(2) Uani 1 1 d DG . . . .
C63 C 0.35367(8) 0.24775(12) 1.1759(2) 0.176(4) Uani 1 1 d G . . . .
H63 H 0.3399 0.2595 1.1630 0.211 Uiso 1 1 calc R U . . .
C64 C 0.36446(13) 0.24202(14) 1.15794(11) 0.185(3) Uani 1 1 d G . . . .
H64 H 0.3580 0.2499 1.1329 0.222 Uiso 1 1 calc R U . . .
C67 C 0.30185(13) 0.1990(2) 0.74161(13) 0.077(2) Uani 1 1 d D . . . .
C68 C 0.29137(13) 0.16613(16) 0.73573(11) 0.082(2) Uani 1 1 d DG . . . .
C69 C 0.29804(9) 0.1390(3) 0.72712(12) 0.121(3) Uani 1 1 d G . . . .
H69 H 0.3101 0.1394 0.7243 0.146 Uiso 1 1 calc R U . . .
C70 C 0.28683(16) 0.11112(17) 0.72269(12) 0.131(3) Uani 1 1 d G U . . .
H70 H 0.2913 0.0928 0.7169 0.158 Uiso 1 1 calc R U . . .
C71 C 0.26895(14) 0.1104(2) 0.72688(15) 0.133(4) Uani 1 1 d G . . . .
C72 C 0.26227(8) 0.1376(3) 0.73550(15) 0.147(3) Uani 1 1 d G . . . .
H72 H 0.2502 0.1372 0.7383 0.177 Uiso 1 1 calc R U . . .
C73 C 0.27348(15) 0.1655(2) 0.73992(12) 0.120(2) Uani 1 1 d G . . . .
H73 H 0.2690 0.1838 0.7457 0.145 Uiso 1 1 calc R U . . .
C74 C 0.2594(2) 0.0802(3) 0.7233(3) 0.156(5) Uani 1 1 d . . . . .
C75 C 0.2512(2) 0.0552(3) 0.7217(2) 0.149(5) Uani 1 1 d . . . . .
C76 C 0.2515(2) 0.0000 0.7211(2) 0.117(4) Uani 1 2 d S T P . .
H76 H 0.2649 0.0000 0.7218 0.140 Uiso 1 2 calc R U P . .
C77 C 0.23979(19) 0.0266(2) 0.72048(19) 0.123(3) Uani 1 1 d . U . . .
C78 C 0.22074(15) 0.0269(2) 0.72158(17) 0.119(3) Uani 1 1 d . . . . .
H78 H 0.2149 0.0464 0.7217 0.142 Uiso 1 1 calc R U . . .
C79 C 0.2093(4) 0.0000 0.7226(2) 0.117(5) Uani 1 2 d S T P . .
C80 C 0.1921(3) 0.0000 0.7253(3) 0.139(6) Uani 1 2 d S T P . .
C81 C 0.1778(3) 0.0000 0.7268(3) 0.113(4) Uani 1 2 d S T P . .
C82 C 0.1601(3) 0.0000 0.7322(2) 0.108(4) Uani 1 2 d S T P . .
C83 C 0.15061(17) 0.0275(2) 0.73549(17) 0.121(2) Uani 1 1 d . . . . .
H83 H 0.1567 0.0467 0.7347 0.145 Uiso 1 1 calc R U . . .
C84 C 0.13325(17) 0.02775(19) 0.73971(17) 0.109(2) Uani 1 1 d . . . . .
H84 H 0.1271 0.0466 0.7411 0.131 Uiso 1 1 calc R U . . .
C85 C 0.12506(18) 0.0000 0.74184(19) 0.080(4) Uani 1 2 d DS T P . .
C86 C 0.34145(18) 0.3022(2) 0.76618(17) 0.093(3) Uani 1 1 d D . . . .
C87 C 0.35325(18) 0.3313(2) 0.77218(14) 0.116(3) Uani 1 1 d DG . . . .
C88 C 0.37446(18) 0.33176(19) 0.77766(15) 0.159(3) Uani 1 1 d G . . . .
H88 H 0.3813 0.3131 0.7777 0.190 Uiso 1 1 calc R U . . .
C89 C 0.38559(10) 0.3599(3) 0.78311(16) 0.208(5) Uani 1 1 d G . . . .
H89 H 0.3999 0.3602 0.7868 0.250 Uiso 1 1 calc R U . . .
C90 C 0.37551(17) 0.38757(19) 0.78308(16) 0.159(3) Uani 1 1 d G . . . .
C91 C 0.35430(17) 0.3871(2) 0.77760(16) 0.170(3) Uani 1 1 d G . . . .
H91 H 0.3475 0.4058 0.7776 0.204 Uiso 1 1 calc R U . . .
C92 C 0.34317(10) 0.3590(3) 0.77215(14) 0.181(4) Uani 1 1 d G . . . .
H92 H 0.3288 0.3586 0.7684 0.218 Uiso 1 1 calc R U . . .
C93 C 0.3960(2) 0.4442(5) 0.7886(3) 0.210(6) Uani 1 1 d . . . . .
C94 C 0.38655(19) 0.4205(4) 0.7889(3) 0.186(5) Uani 1 1 d . . . . .
C95 C 0.3947(2) 0.5000 0.7892(3) 0.179(5) Uani 1 2 d S T P . .
H95 H 0.3809 0.5000 0.7873 0.215 Uiso 1 2 calc R U P . .
C96 C 0.4071(2) 0.4716(2) 0.7909(2) 0.154(3) Uani 1 1 d . U . . .
C97 C 0.42631(19) 0.4725(3) 0.7927(2) 0.153(4) Uani 1 1 d . U . . .
H97 H 0.4331 0.4540 0.7922 0.183 Uiso 1 1 calc R U . . .
C98 C 0.4359(3) 0.5000 0.7955(3) 0.146(5) Uani 1 2 d S TU P . .
C99 C 0.4545(4) 0.5000 0.7955(4) 0.153(5) Uani 1 2 d S T P . .
C100 C 0.4697(4) 0.5000 0.7941(4) 0.168(6) Uani 1 2 d S T P . .
C101 C 0.4896(3) 0.5000 0.7918(3) 0.164(5) Uani 1 2 d S TU P . .
C102 C 0.49958(16) 0.5260(2) 0.7897(2) 0.165(3) Uani 1 1 d . . . . .
H102 H 0.4935 0.5453 0.7899 0.198 Uiso 1 1 calc R U . . .
C103 C 0.51942(19) 0.52619(18) 0.78723(19) 0.155(3) Uani 1 1 d . . . . .
H103 H 0.5256 0.5455 0.7873 0.186 Uiso 1 1 calc R U . . .
C104 C 0.5291(3) 0.5000 0.7849(2) 0.126(6) Uani 1 2 d DS T P . .
C105 C 0.54653(19) 0.5000 0.7770(2) 0.098(4) Uani 1 2 d DS TU P . .
C106 C 0.60955(13) 0.5000 0.8363(3) 0.142(7) Uani 1 2 d DS T P . .
C107 C 0.62977(15) 0.5000 0.8803(3) 0.115(3) Uani 1 2 d DS T P . .
C108 C 0.63835(13) 0.52875(17) 0.8989(2) 0.161(3) Uani 1 1 d . . . . .
H108 H 0.6322 0.5474 0.8848 0.194 Uiso 1 1 calc R U . . .
C109 C 0.65556(13) 0.52911(18) 0.9373(3) 0.174(3) Uani 1 1 d . . . . .
H109 H 0.6619 0.5479 0.9508 0.209 Uiso 1 1 calc R U . . .
C110 C 0.66376(17) 0.5000 0.9566(3) 0.143(4) Uani 1 2 d S T P . .
C111 C 0.6844(2) 0.5000 0.9991(4) 0.165(5) Uani 1 2 d S T P . .
C112 C 0.7013(3) 0.5000 1.0354(5) 0.157(4) Uani 1 2 d S T P . .
C113 C 0.7194(2) 0.5000 1.0733(3) 0.185(6) Uani 1 2 d S T P . .
C114 C 0.72705(13) 0.5291(2) 1.0911(3) 0.190(4) Uani 1 1 d . . . . .
H114 H 0.7195 0.5477 1.0782 0.228 Uiso 1 1 calc R U . . .
C115 C 0.74615(18) 0.52841(18) 1.1286(3) 0.177(3) Uani 1 1 d . . . . .
C116 C 0.75639(18) 0.5000 1.1503(3) 0.176(5) Uani 1 2 d S T P . .
H116 H 0.7689 0.5000 1.1768 0.211 Uiso 1 2 calc R U P . .
C117 C 0.75899(15) 0.5578(3) 1.1518(2) 0.176(4) Uani 1 1 d . . . . .
C118 C 0.76789(19) 0.5801(2) 1.1692(3) 0.205(5) Uani 1 1 d . . . . .
C119 C 0.77861(13) 0.60876(14) 1.1849(2) 0.161(3) Uani 1 1 d G . . . .
C120 C 0.76887(7) 0.6361(2) 1.16398(12) 0.144(3) Uani 1 1 d G . . . .
H120 H 0.7550 0.6354 1.1387 0.173 Uiso 1 1 calc R U . . .
C121 C 0.77958(12) 0.66447(15) 1.1805(2) 0.142(3) Uani 1 1 d G . . . .
H121 H 0.7730 0.6830 1.1663 0.171 Uiso 1 1 calc R U . . .
C122 C 0.80002(12) 0.66547(15) 1.2179(2) 0.106(2) Uani 1 1 d DG . . . .
C123 C 0.80976(7) 0.6381(2) 1.23885(11) 0.167(3) Uani 1 1 d G . . . .
H123 H 0.8236 0.6388 1.2642 0.200 Uiso 1 1 calc R U . . .
C124 C 0.79906(14) 0.60976(16) 1.2224(2) 0.196(4) Uani 1 1 d G . . . .
H124 H 0.8056 0.5913 1.2365 0.235 Uiso 1 1 calc R U . . .
C127 C 0.34996(13) 0.29987(19) 0.2929(2) 0.088(2) Uani 1 1 d . . . . .
C128 C 0.36012(14) 0.33085(15) 0.3106(2) 0.105(2) Uani 1 1 d G . . . .
C129 C 0.38148(12) 0.33291(15) 0.3466(2) 0.146(3) Uani 1 1 d G . . . .
H129 H 0.3902 0.3148 0.3591 0.176 Uiso 1 1 calc R U . . .
C130 C 0.39002(7) 0.3617(2) 0.36425(12) 0.156(3) Uani 1 1 d G . . . .
H130 H 0.4045 0.3631 0.3886 0.188 Uiso 1 1 calc R U . . .
C131 C 0.37719(13) 0.38849(14) 0.3458(2) 0.130(3) Uani 1 1 d G . . . .
C132 C 0.35583(12) 0.38644(16) 0.3098(2) 0.172(4) Uani 1 1 d G . . . .
H132 H 0.3472 0.4045 0.2973 0.206 Uiso 1 1 calc R U . . .
C133 C 0.34729(7) 0.3576(2) 0.29216(12) 0.162(3) Uani 1 1 d G . . . .
H133 H 0.3328 0.3562 0.2678 0.194 Uiso 1 1 calc R U . . .
C134 C 0.38670(17) 0.4185(2) 0.3665(3) 0.153(4) Uani 1 1 d . . . . .
C135 C 0.39329(15) 0.4436(3) 0.3804(2) 0.133(3) Uani 1 1 d . . . . .
C136 C 0.39435(16) 0.5000 0.3826(3) 0.123(3) Uani 1 2 d S T P . .
H136 H 0.3825 0.5000 0.3558 0.148 Uiso 1 2 calc R U P . .
C137 C 0.40314(14) 0.47208(18) 0.4025(2) 0.124(3) Uani 1 1 d . . . . .
C138 C 0.42162(11) 0.47174(16) 0.4416(2) 0.124(3) Uani 1 1 d . . . . .
H138 H 0.4281 0.4529 0.4550 0.149 Uiso 1 1 calc R U . . .
C139 C 0.43014(18) 0.5000 0.4602(4) 0.122(3) Uani 1 2 d S T P . .
C140 C 0.45077(19) 0.5000 0.5024(3) 0.130(3) Uani 1 2 d S T P . .
C141 C 0.46534(19) 0.5000 0.5326(3) 0.150(4) Uani 1 2 d S T P . .
C142 C 0.4841(2) 0.5000 0.5725(4) 0.123(3) Uani 1 2 d S T P . .
C143 C 0.49432(12) 0.47162(17) 0.5937(2) 0.148(3) Uani 1 1 d . . . . .
H143 H 0.4880 0.4525 0.5811 0.177 Uiso 1 1 calc R U . . .
C144 C 0.51380(11) 0.47198(18) 0.6330(2) 0.145(3) Uani 1 1 d . . . . .
H144 H 0.5204 0.4532 0.6465 0.175 Uiso 1 1 calc R U . . .
C145 C 0.52301(16) 0.5000 0.6514(3) 0.117(3) Uani 1 2 d S T P . .
C146 C 0.54339(17) 0.5000 0.6948(3) 0.108(4) Uani 1 2 d S T P . .
O33 O 0.09909(7) 0.02585(10) 0.75248(9) 0.0986(13) Uani 1 1 d . . . . .
C126 C 0.1073(2) 0.0000 0.7496(2) 0.107(5) Uani 1 2 d DS T P . .
O23 O 0.55286(7) 0.03259(9) 1.19713(12) 0.1043(14) Uani 1 1 d . . . . .
O24 O 0.55337(6) 0.03264(9) 1.24929(13) 0.1095(14) Uani 1 1 d . . . . .
C125 C 0.54488(11) 0.04129(17) 1.2157(2) 0.099(2) Uani 1 1 d D . . . .
O13 O 0.36259(6) 0.22981(9) 1.26685(12) 0.1130(14) Uani 1 1 d . . . . .
O14 O 0.33321(8) 0.25700(10) 1.21517(10) 0.1089(15) Uani 1 1 d . . . . .
C65 C 0.35163(14) 0.24166(16) 1.2313(2) 0.089(2) Uani 1 1 d D . . . .
O17 O 0.83029(8) 0.69598(7) 1.26840(12) 0.1037(12) Uani 1 1 d . . . . .
O18 O 0.80243(7) 0.72046(11) 1.21358(11) 0.1052(16) Uani 1 1 d . . . . .
C66 C 0.81100(13) 0.6974(2) 1.2325(2) 0.106(3) Uani 1 1 d D . . . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag





































































































































































































































































































































Cu1 O1 1.948(4) . ?
Cu1 O3 1.950(4) . ?
Cu1 O5 1.987(4) . ?
Cu1 O7 1.993(5) . ?
Cu1 O9 2.193(4) . ?
Cu1 Cu2 2.6379(11) . ?
Cu2 O2 1.940(4) . ?
Cu2 O4 1.945(4) . ?
Cu2 O8 1.961(5) . ?
Cu2 O6 1.969(4) . ?
Cu2 O10 2.157(3) . ?
Cu3 O11 1.899(4) . ?
Cu3 O13 1.943(4) 1_554 ?
Cu3 O17 1.996(4) 3_444 ?
Cu3 O15 2.006(4) . ?
Cu3 O19 2.160(3) . ?
Cu3 Cu4 2.6283(12) . ?
Cu4 O14 1.893(4) 1_554 ?
Cu4 O18 1.935(4) 3_444 ?
Cu4 O12 1.949(4) . ?
Cu4 O16 1.957(4) . ?
Cu4 O20 2.162(3) . ?
Cu5 O21 1.969(4) 6_565 ?
Cu5 O21 1.969(4) . ?
Cu5 O23 1.977(4) 8_454 ?
Cu5 O23 1.977(4) 3_454 ?
Cu5 O25 2.153(4) . ?
Cu5 Cu6 2.6312(14) . ?
Cu6 O22 1.931(5) 6_565 ?
Cu6 O22 1.931(5) . ?
Cu6 O24 1.994(4) 8_454 ?
Cu6 O24 1.994(4) 3_454 ?
Cu6 O26 2.169(4) . ?
Cu7 O32 1.910(4) . ?
Cu7 O35 1.948(5) . ?
Cu7 O31 1.962(5) . ?
Cu7 O33 1.978(5) 3 ?
Cu7 O34 2.179(3) . ?
Cu7 Cu7 2.6369(17) 6_565 ?
O1 C1 1.284(7) . ?
O2 C1 1.253(7) . ?
O3 C34 1.312(7) . ?
O4 C34 1.218(7) . ?
O5 C67 1.281(6) . ?
O6 C67 1.254(7) . ?
O7 C86 1.256(8) . ?
O8 C86 1.230(8) . ?
O9 H9A 0.9700 . ?
O9 H9B 0.9700 . ?
O9 H9C 0.9700 . ?
O10 H10A 0.9700 . ?
O10 H10B 0.9700 . ?
O10 H10C 0.9700 . ?
O11 C24 1.301(7) . ?
O12 C24 1.278(6) . ?
O15 C127 1.266(6) . ?
O16 C127 1.225(6) . ?
O19 H19A 0.9700 . ?
O19 H19B 0.9700 . ?
O19 H19C 0.9700 . ?
O20 H20A 0.9700 . ?
O20 H20B 0.9700 . ?
O20 H20C 0.9700 . ?
O21 C33 1.255(8) . ?
O22 C33 1.266(9) . ?
O25 H25A 0.9700 . ?
O25 H25B 0.9700 . ?
O25 H25C 0.9700 . ?
O26 H26A 0.9700 . ?
O26 H26B 0.9700 . ?
O26 H26C 0.9700 . ?
O31 C146 1.259(4) . ?
O32 C106 1.275(4) . ?
O34 H34A 0.9700 . ?
O34 H34B 0.9700 . ?
O34 H34C 0.9700 . ?
O35 C105 1.260(5) . ?
C1 C2 1.531(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9400 . ?
C4 C5 1.3900 . ?
C4 H4 0.9400 . ?
C5 C6 1.3900 . ?
C5 C8 1.469(8) . ?
C6 C7 1.3900 . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.201(7) . ?
C9 C10 1.407(7) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9400 . ?
C12 C13 1.3900 . ?
C12 C16 1.475(9) . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C14 C25 1.409(9) . ?
C15 H15 0.9400 . ?
C16 C17 1.203(8) . ?
C17 C18 1.412(8) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9400 . ?
C20 C21 1.3900 . ?
C20 H20 0.9400 . ?
C21 C22 1.3900 . ?
C21 C24 1.504(6) . ?
C22 C23 1.3900 . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C25 C26 1.164(8) . ?
C26 C27 1.494(10) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C30 C33 1.483(7) . ?
C31 C32 1.3900 . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C34 C35 1.580(6) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9400 . ?
C37 C38 1.3900 . ?
C37 H37 0.9400 . ?
C38 C39 1.3900 . ?
C38 C41 1.436(8) . ?
C39 C40 1.3900 . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C42 1.178(7) . ?
C42 C43 1.436(8) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9400 . ?
C45 C46 1.3900 . ?
C45 C49 1.397(9) . ?
C46 C47 1.3900 . ?
C46 H46 0.9400 . ?
C47 C57 1.367(11) . ?
C47 C48 1.3900 . ?
C48 H48 0.9400 . ?
C49 C50 1.172(8) . ?
C50 C51 1.448(9) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9400 . ?
C53 C54 1.3900 . ?
C53 H53 0.9400 . ?
C54 C55 1.3900 . ?
C54 C125 1.432(7) . ?
C55 C56 1.3900 . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 C58 1.309(10) . ?
C58 C59 1.474(12) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9400 . ?
C61 C62 1.3900 . ?
C61 H61 0.9400 . ?
C62 C63 1.3900 . ?
C62 C65 1.453(6) . ?
C63 C64 1.3900 . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C67 C68 1.548(7) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9400 . ?
C70 C71 1.3900 . ?
C70 H70 0.9400 . ?
C71 C72 1.3900 . ?
C71 C74 1.437(12) . ?
C72 C73 1.3900 . ?
C72 H72 0.9400 . ?
C73 H73 0.9400 . ?
C74 C75 1.206(13) . ?
C75 C77 1.458(14) . ?
C76 C77 1.407(12) 6 ?
C76 C77 1.407(12) . ?
C76 H76 0.9400 . ?
C77 C78 1.388(12) . ?
C78 C79 1.430(10) . ?
C78 H78 0.9400 . ?
C79 C80 1.301(16) . ?
C79 C78 1.430(10) 6 ?
C80 C81 1.059(12) . ?
C81 C82 1.413(15) . ?
C82 C83 1.409(8) 6 ?
C82 C83 1.409(8) . ?
C83 C84 1.353(10) . ?
C83 H83 0.9400 . ?
C84 C85 1.355(7) . ?
C84 H84 0.9400 . ?
C85 C84 1.355(7) 6 ?
C85 C126 1.486(11) . ?
C86 C87 1.445(8) . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C88 H88 0.9400 . ?
C89 C90 1.3900 . ?
C89 H89 0.9400 . ?
C90 C91 1.3900 . ?
C90 C94 1.569(14) . ?
C91 C92 1.3900 . ?
C91 H91 0.9400 . ?
C92 H92 0.9400 . ?
C93 C94 1.223(14) . ?
C93 C96 1.393(16) . ?
C95 C96 1.487(12) 6_565 ?
C95 C96 1.487(12) . ?
C95 H95 0.9400 . ?
C96 C97 1.326(13) . ?
C97 C98 1.337(8) . ?
C97 H97 0.9400 . ?
C98 C99 1.325(18) . ?
C98 C97 1.337(8) 6_565 ?
C99 C100 1.125(16) . ?
C100 C101 1.48(2) . ?
C101 C102 1.354(9) . ?
C101 C102 1.354(9) 6_565 ?
C102 C103 1.481(12) . ?
C102 H102 0.9400 . ?
C103 C104 1.355(10) . ?
C103 H103 0.9400 . ?
C104 C103 1.355(10) 6_565 ?
C104 C105 1.468(11) . ?
C105 O35 1.260(5) 6_565 ?
C106 O32 1.275(4) 6_565 ?
C106 C107 1.554(10) . ?
C107 C108 1.398(6) 6_565 ?
C107 C108 1.399(6) . ?
C108 C109 1.348(9) . ?
C108 H108 0.9400 . ?
C109 C110 1.422(7) . ?
C109 H109 0.9400 . ?
C110 C109 1.421(7) 6_565 ?
C110 C111 1.517(15) . ?
C111 C112 1.285(16) . ?
C112 C113 1.347(15) . ?
C113 C114 1.397(7) . ?
C113 C114 1.397(7) 6_565 ?
C114 C115 1.357(11) . ?
C114 H114 0.9400 . ?
C115 C116 1.444(9) . ?
C115 C117 1.533(12) . ?
C116 C115 1.444(9) 6_565 ?
C116 H116 0.9400 . ?
C117 C118 1.145(9) . ?
C118 C119 1.397(9) . ?
C119 C120 1.3900 . ?
C119 C124 1.3900 . ?
C120 C121 1.3900 . ?
C120 H120 0.9400 . ?
C121 C122 1.3900 . ?
C121 H121 0.9400 . ?
C122 C123 1.3900 . ?
C122 C66 1.519(7) . ?
C123 C124 1.3900 . ?
C123 H123 0.9400 . ?
C124 H124 0.9400 . ?
C127 C128 1.491(7) . ?
C128 C129 1.3900 . ?
C128 C133 1.3900 . ?
C129 C130 1.3900 . ?
C129 H129 0.9400 . ?
C130 C131 1.3900 . ?
C130 H130 0.9400 . ?
C131 C132 1.3900 . ?
C131 C134 1.482(10) . ?
C132 C133 1.3900 . ?
C132 H132 0.9400 . ?
C133 H133 0.9400 . ?
C134 C135 1.188(9) . ?
C135 C137 1.447(11) . ?
C136 C137 1.387(8) . ?
C136 C137 1.388(8) 6_565 ?
C136 H136 0.9400 . ?
C137 C138 1.389(9) . ?
C138 C139 1.380(6) . ?
C138 H138 0.9400 . ?
C139 C138 1.380(6) 6_565 ?
C139 C140 1.512(14) . ?
C140 C141 1.076(11) . ?
C141 C142 1.412(13) . ?
C142 C143 1.436(7) . ?
C142 C143 1.436(7) 6_565 ?
C143 C144 1.413(9) . ?
C143 H143 0.9400 . ?
C144 C145 1.375(6) . ?
C144 H144 0.9400 . ?
C145 C144 1.375(6) 6_565 ?
C145 C146 1.538(15) . ?
C146 O31 1.259(4) 6_565 ?
O33 C126 1.296(7) . ?
O33 Cu7 1.978(5) 3_445 ?
C126 O33 1.296(7) 6 ?
O23 C125 1.273(7) . ?
O23 Cu5 1.977(4) 3_546 ?
O24 C125 1.237(6) . ?
O24 Cu6 1.994(4) 3_546 ?
O13 C65 1.331(7) . ?
O13 Cu3 1.943(4) 1_556 ?
O14 C65 1.254(6) . ?
O14 Cu4 1.893(4) 1_556 ?
O17 C66 1.325(7) . ?
O17 Cu3 1.996(4) 3_556 ?
O18 C66 1.196(7) . ?
O18 Cu4 1.935(4) 3_556 ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag









































































































































































































































































































































































































































































































































































O1 Cu1 O3 169.01(19) . . ?
O1 Cu1 O5 89.05(14) . . ?
O3 Cu1 O5 90.57(14) . . ?
O1 Cu1 O7 89.39(15) . . ?
O3 Cu1 O7 88.67(15) . . ?
O5 Cu1 O7 167.8(2) . . ?
O1 Cu1 O9 90.13(16) . . ?
O3 Cu1 O9 100.85(16) . . ?
O5 Cu1 O9 93.86(16) . . ?
O7 Cu1 O9 98.22(19) . . ?
O1 Cu1 Cu2 84.07(14) . . ?
O3 Cu1 Cu2 84.96(14) . . ?
O5 Cu1 Cu2 84.70(13) . . ?
O7 Cu1 Cu2 83.11(16) . . ?
O9 Cu1 Cu2 174.04(10) . . ?
O2 Cu2 O4 171.3(2) . . ?
O2 Cu2 O8 89.82(16) . . ?
O4 Cu2 O8 88.37(17) . . ?
O2 Cu2 O6 90.54(14) . . ?
O4 Cu2 O6 89.74(16) . . ?
O8 Cu2 O6 169.7(2) . . ?
O2 Cu2 O10 98.51(15) . . ?
O4 Cu2 O10 90.13(17) . . ?
O8 Cu2 O10 95.87(18) . . ?
O6 Cu2 O10 94.25(16) . . ?
O2 Cu2 Cu1 85.61(14) . . ?
O4 Cu2 Cu1 85.78(15) . . ?
O8 Cu2 Cu1 85.47(15) . . ?
O6 Cu2 Cu1 84.30(14) . . ?
O10 Cu2 Cu1 175.66(9) . . ?
O11 Cu3 O13 171.16(17) . 1_554 ?
O11 Cu3 O17 90.76(15) . 3_444 ?
O13 Cu3 O17 88.95(15) 1_554 3_444 ?
O11 Cu3 O15 87.48(16) . . ?
O13 Cu3 O15 90.65(15) 1_554 . ?
O17 Cu3 O15 165.91(18) 3_444 . ?
O11 Cu3 O19 95.85(15) . . ?
O13 Cu3 O19 92.94(16) 1_554 . ?
O17 Cu3 O19 97.78(16) 3_444 . ?
O15 Cu3 O19 96.31(16) . . ?
O11 Cu3 Cu4 86.15(12) . . ?
O13 Cu3 Cu4 85.06(12) 1_554 . ?
O17 Cu3 Cu4 82.02(13) 3_444 . ?
O15 Cu3 Cu4 83.92(12) . . ?
O19 Cu3 Cu4 177.99(10) . . ?
O14 Cu4 O18 88.40(18) 1_554 3_444 ?
O14 Cu4 O12 167.27(17) 1_554 . ?
O18 Cu4 O12 89.02(16) 3_444 . ?
O14 Cu4 O16 91.36(16) 1_554 . ?
O18 Cu4 O16 171.31(18) 3_444 . ?
O12 Cu4 O16 89.31(15) . . ?
O14 Cu4 O20 95.74(15) 1_554 . ?
O18 Cu4 O20 94.48(16) 3_444 . ?
O12 Cu4 O20 96.89(15) . . ?
O16 Cu4 O20 94.19(15) . . ?
O14 Cu4 Cu3 84.18(12) 1_554 . ?
O18 Cu4 Cu3 86.66(13) 3_444 . ?
O12 Cu4 Cu3 83.23(11) . . ?
O16 Cu4 Cu3 84.67(12) . . ?
O20 Cu4 Cu3 178.85(12) . . ?
O21 Cu5 O21 88.7(2) 6_565 . ?
O21 Cu5 O23 167.73(19) 6_565 8_454 ?
O21 Cu5 O23 89.21(15) . 8_454 ?
O21 Cu5 O23 89.21(15) 6_565 3_454 ?
O21 Cu5 O23 167.72(19) . 3_454 ?
O23 Cu5 O23 90.3(2) 8_454 3_454 ?
O21 Cu5 O25 95.07(16) 6_565 . ?
O21 Cu5 O25 95.07(16) . . ?
O23 Cu5 O25 97.16(16) 8_454 . ?
O23 Cu5 O25 97.16(16) 3_454 . ?
O21 Cu5 Cu6 83.38(13) 6_565 . ?
O21 Cu5 Cu6 83.38(13) . . ?
O23 Cu5 Cu6 84.37(14) 8_454 . ?
O23 Cu5 Cu6 84.37(14) 3_454 . ?
O25 Cu5 Cu6 177.82(14) . . ?
O22 Cu6 O22 91.2(3) 6_565 . ?
O22 Cu6 O24 168.7(2) 6_565 8_454 ?
O22 Cu6 O24 88.54(17) . 8_454 ?
O22 Cu6 O24 88.54(17) 6_565 3_454 ?
O22 Cu6 O24 168.7(2) . 3_454 ?
O24 Cu6 O24 89.5(2) 8_454 3_454 ?
O22 Cu6 O26 94.39(17) 6_565 . ?
O22 Cu6 O26 94.39(17) . . ?
O24 Cu6 O26 96.90(16) 8_454 . ?
O24 Cu6 O26 96.90(16) 3_454 . ?
O22 Cu6 Cu5 85.58(15) 6_565 . ?
O22 Cu6 Cu5 85.58(15) . . ?
O24 Cu6 Cu5 83.13(13) 8_454 . ?
O24 Cu6 Cu5 83.13(13) 3_454 . ?
O26 Cu6 Cu5 179.95(14) . . ?
O32 Cu7 O35 88.53(18) . . ?
O32 Cu7 O31 168.6(2) . . ?
O35 Cu7 O31 89.65(16) . . ?
O32 Cu7 O33 89.93(17) . 3 ?
O35 Cu7 O33 168.39(18) . 3 ?
O31 Cu7 O33 89.59(15) . 3 ?
O32 Cu7 O34 96.09(18) . . ?
O35 Cu7 O34 95.66(18) . . ?
O31 Cu7 O34 95.28(17) . . ?
O33 Cu7 O34 95.95(16) 3 . ?
O32 Cu7 Cu7 83.96(15) . 6_565 ?
O35 Cu7 Cu7 84.39(14) . 6_565 ?
O31 Cu7 Cu7 84.67(14) . 6_565 ?
O33 Cu7 Cu7 84.00(12) 3 6_565 ?
O34 Cu7 Cu7 179.93(11) . 6_565 ?
C1 O1 Cu1 120.8(4) . . ?
C1 O2 Cu2 119.8(4) . . ?
C34 O3 Cu1 117.1(4) . . ?
C34 O4 Cu2 118.1(5) . . ?
C67 O5 Cu1 120.6(5) . . ?
C67 O6 Cu2 122.9(5) . . ?
C86 O7 Cu1 121.0(6) . . ?
C86 O8 Cu2 120.6(7) . . ?
Cu1 O9 H9A 109.5 . . ?
Cu1 O9 H9B 109.5 . . ?
H9A O9 H9B 109.5 . . ?
Cu1 O9 H9C 109.5 . . ?
H9A O9 H9C 109.5 . . ?
H9B O9 H9C 109.5 . . ?
Cu2 O10 H10A 109.5 . . ?
Cu2 O10 H10B 109.5 . . ?
H10A O10 H10B 109.5 . . ?
Cu2 O10 H10C 109.5 . . ?
H10A O10 H10C 109.5 . . ?
H10B O10 H10C 109.5 . . ?
C24 O11 Cu3 121.9(4) . . ?
C24 O12 Cu4 122.9(3) . . ?
C127 O15 Cu3 119.8(4) . . ?
C127 O16 Cu4 122.6(4) . . ?
Cu3 O19 H19A 109.5 . . ?
Cu3 O19 H19B 109.5 . . ?
H19A O19 H19B 109.5 . . ?
Cu3 O19 H19C 109.5 . . ?
H19A O19 H19C 109.5 . . ?
H19B O19 H19C 109.5 . . ?
Cu4 O20 H20A 109.5 . . ?
Cu4 O20 H20B 109.5 . . ?
H20A O20 H20B 109.5 . . ?
Cu4 O20 H20C 109.5 . . ?
H20A O20 H20C 109.5 . . ?
H20B O20 H20C 109.5 . . ?
C33 O21 Cu5 122.3(5) . . ?
C33 O22 Cu6 121.3(5) . . ?
Cu5 O25 H25A 109.5 . . ?
Cu5 O25 H25B 109.5 . . ?
H25A O25 H25B 109.5 . . ?
Cu5 O25 H25C 109.5 . . ?
H25A O25 H25C 109.5 . . ?
H25B O25 H25C 109.5 . . ?
Cu6 O26 H26A 109.5 . . ?
Cu6 O26 H26B 109.5 . . ?
H26A O26 H26B 109.5 . . ?
Cu6 O26 H26C 109.5 . . ?
H26A O26 H26C 109.5 . . ?
H26B O26 H26C 109.5 . . ?
C146 O31 Cu7 120.7(7) . . ?
C106 O32 Cu7 124.8(6) . . ?
Cu7 O34 H34A 109.5 . . ?
Cu7 O34 H34B 109.5 . . ?
H34A O34 H34B 109.5 . . ?
Cu7 O34 H34C 109.5 . . ?
H34A O34 H34C 109.5 . . ?
H34B O34 H34C 109.5 . . ?
C105 O35 Cu7 121.0(8) . . ?
O2 C1 O1 129.1(6) . . ?
O2 C1 C2 117.6(7) . . ?
O1 C1 C2 113.2(7) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.5(7) . . ?
C7 C2 C1 118.5(7) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 122.5(6) . . ?
C4 C5 C8 117.4(6) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C5 175.7(6) . . ?
C8 C9 C10 178.4(8) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 119.1(6) . . ?
C15 C10 C9 120.9(6) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C16 120.7(6) . . ?
C11 C12 C16 119.2(6) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C25 117.5(6) . . ?
C15 C14 C25 122.5(6) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C17 C16 C12 178.7(7) . . ?
C16 C17 C18 172.6(8) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 123.3(6) . . ?
C23 C18 C17 116.4(6) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C24 122.6(7) . . ?
C20 C21 C24 117.2(7) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
O12 C24 O11 124.6(5) . . ?
O12 C24 C21 115.4(7) . . ?
O11 C24 C21 119.9(7) . . ?
C26 C25 C14 169.8(8) . . ?
C25 C26 C27 173.1(9) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 129.0(6) . . ?
C32 C27 C26 111.0(6) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 119.1(8) . . ?
C31 C30 C33 120.9(8) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
O21 C33 O22 127.0(7) . . ?
O21 C33 C30 115.4(9) . . ?
O22 C33 C30 117.3(8) . . ?
O4 C34 O3 133.8(7) . . ?
O4 C34 C35 117.2(7) . . ?
O3 C34 C35 109.0(7) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 124.6(7) . . ?
C40 C35 C34 115.4(7) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C41 114.1(6) . . ?
C39 C38 C41 125.7(6) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C42 C41 C38 174.1(7) . . ?
C41 C42 C43 173.6(7) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 124.5(6) . . ?
C48 C43 C42 115.5(6) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C49 120.6(7) . . ?
C44 C45 C49 119.3(7) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C57 C47 C46 116.7(7) . . ?
C57 C47 C48 123.3(7) . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C45 178.2(9) . . ?
C49 C50 C51 176.2(10) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C50 116.5(7) . . ?
C56 C51 C50 123.5(7) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C125 120.8(7) . . ?
C55 C54 C125 119.1(7) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C58 C57 C47 178.4(11) . . ?
C57 C58 C59 176.9(9) . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C58 122.9(7) . . ?
C64 C59 C58 116.9(7) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 C65 119.8(8) . . ?
C61 C62 C65 120.2(8) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
O6 C67 O5 126.7(8) . . ?
O6 C67 C68 121.2(7) . . ?
O5 C67 C68 112.1(8) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 126.9(9) . . ?
C73 C68 C67 113.1(9) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 C74 125.1(10) . . ?
C70 C71 C74 114.9(10) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C68 C73 H73 120.0 . . ?
C75 C74 C71 176.8(13) . . ?
C74 C75 C77 174.1(12) . . ?
C77 C76 C77 108.6(14) 6 . ?
C77 C76 H76 125.7 6 . ?
C77 C76 H76 125.7 . . ?
C78 C77 C76 126.1(11) . . ?
C78 C77 C75 122.0(10) . . ?
C76 C77 C75 111.7(10) . . ?
C77 C78 C79 125.6(13) . . ?
C77 C78 H78 117.2 . . ?
C79 C78 H78 117.2 . . ?
C80 C79 C78 126.1(9) . . ?
C80 C79 C78 126.1(9) . 6 ?
C78 C79 C78 107.7(17) . 6 ?
C81 C80 C79 178.5(13) . . ?
C80 C81 C82 175.0(12) . . ?
C83 C82 C83 114.2(14) 6 . ?
C83 C82 C81 122.9(7) 6 . ?
C83 C82 C81 122.9(7) . . ?
C84 C83 C82 123.3(11) . . ?
C84 C83 H83 118.3 . . ?
C82 C83 H83 118.3 . . ?
C83 C84 C85 117.8(11) . . ?
C83 C84 H84 121.1 . . ?
C85 C84 H84 121.1 . . ?
C84 C85 C84 123.4(12) . 6 ?
C84 C85 C126 118.2(6) . . ?
C84 C85 C126 118.2(6) 6 . ?
O8 C86 O7 129.4(10) . . ?
O8 C86 C87 117.8(10) . . ?
O7 C86 C87 112.8(10) . . ?
C88 C87 C92 120.0 . . ?
C88 C87 C86 120.4(10) . . ?
C92 C87 C86 119.6(10) . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 C94 115.9(9) . . ?
C89 C90 C94 124.1(9) . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H92 120.0 . . ?
C87 C92 H92 120.0 . . ?
C94 C93 C96 176.1(12) . . ?
C93 C94 C90 167.9(12) . . ?
C96 C95 C96 110.6(15) 6_565 . ?
C96 C95 H95 124.7 6_565 . ?
C96 C95 H95 124.7 . . ?
C97 C96 C93 123.9(12) . . ?
C97 C96 C95 123.0(12) . . ?
C93 C96 C95 113.1(12) . . ?
C96 C97 C98 119.5(15) . . ?
C96 C97 H97 120.3 . . ?
C98 C97 H97 120.3 . . ?
C99 C98 C97 117.5(9) . . ?
C99 C98 C97 117.5(9) . 6_565 ?
C97 C98 C97 124.3(18) . 6_565 ?
C100 C99 C98 177.5(16) . . ?
C99 C100 C101 179.3(17) . . ?
C102 C101 C102 111.0(18) . 6_565 ?
C102 C101 C100 124.4(9) . . ?
C102 C101 C100 124.5(9) 6_565 . ?
C101 C102 C103 124.8(13) . . ?
C101 C102 H102 117.6 . . ?
C103 C102 H102 117.6 . . ?
C104 C103 C102 123.3(11) . . ?
C104 C103 H103 118.3 . . ?
C102 C103 H103 118.3 . . ?
C103 C104 C103 112.5(14) . 6_565 ?
C103 C104 C105 123.6(7) . . ?
C103 C104 C105 123.7(7) 6_565 . ?
O35 C105 O35 127.1(13) . 6_565 ?
O35 C105 C104 115.7(7) . . ?
O35 C105 C104 115.7(7) 6_565 . ?
O32 C106 O32 122.4(9) 6_565 . ?
O32 C106 C107 118.8(5) 6_565 . ?
O32 C106 C107 118.8(5) . . ?
C108 C107 C108 124.2(9) 6_565 . ?
C108 C107 C106 117.9(5) 6_565 . ?
C108 C107 C106 117.9(5) . . ?
C109 C108 C107 118.5(8) . . ?
C109 C108 H108 120.7 . . ?
C107 C108 H108 120.7 . . ?
C108 C109 C110 117.6(8) . . ?
C108 C109 H109 121.2 . . ?
C110 C109 H109 121.2 . . ?
C109 C110 C109 123.4(10) 6_565 . ?
C109 C110 C111 118.1(5) 6_565 . ?
C109 C110 C111 118.1(5) . . ?
C112 C111 C110 178.0(11) . . ?
C111 C112 C113 178.5(11) . . ?
C112 C113 C114 116.3(5) . . ?
C112 C113 C114 116.3(5) . 6_565 ?
C114 C113 C114 127.1(10) . 6_565 ?
C115 C114 C113 114.9(8) . . ?
C115 C114 H114 122.6 . . ?
C113 C114 H114 122.6 . . ?
C114 C115 C116 123.3(9) . . ?
C114 C115 C117 123.0(7) . . ?
C116 C115 C117 113.6(9) . . ?
C115 C116 C115 115.6(12) 6_565 . ?
C115 C116 H116 122.2 6_565 . ?
C115 C116 H116 122.2 . . ?
C118 C117 C115 177.3(11) . . ?
C117 C118 C119 170.1(13) . . ?
C120 C119 C124 120.0 . . ?
C120 C119 C118 120.9(8) . . ?
C124 C119 C118 119.1(8) . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 C66 116.0(7) . . ?
C123 C122 C66 124.0(7) . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C119 120.0 . . ?
C123 C124 H124 120.0 . . ?
C119 C124 H124 120.0 . . ?
O16 C127 O15 128.2(7) . . ?
O16 C127 C128 116.7(7) . . ?
O15 C127 C128 115.1(7) . . ?
C129 C128 C133 120.0 . . ?
C129 C128 C127 120.3(7) . . ?
C133 C128 C127 119.5(7) . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 C131 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C132 C131 C130 120.0 . . ?
C132 C131 C134 122.1(7) . . ?
C130 C131 C134 117.9(7) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 C128 120.0 . . ?
C132 C133 H133 120.0 . . ?
C128 C133 H133 120.0 . . ?
C135 C134 C131 175.1(12) . . ?
C134 C135 C137 172.1(10) . . ?
C137 C136 C137 119.8(11) . 6_565 ?
C137 C136 H136 120.1 . . ?
C137 C136 H136 120.1 6_565 . ?
C136 C137 C138 120.6(8) . . ?
C136 C137 C135 117.6(8) . . ?
C138 C137 C135 121.7(6) . . ?
C139 C138 C137 117.7(8) . . ?
C139 C138 H138 121.2 . . ?
C137 C138 H138 121.2 . . ?
C138 C139 C138 123.4(11) 6_565 . ?
C138 C139 C140 118.2(6) 6_565 . ?
C138 C139 C140 118.2(6) . . ?
C141 C140 C139 179.5(11) . . ?
C140 C141 C142 178.5(12) . . ?
C141 C142 C143 121.8(6) . . ?
C141 C142 C143 121.8(6) . 6_565 ?
C143 C142 C143 116.4(12) . 6_565 ?
C144 C143 C142 121.2(8) . . ?
C144 C143 H143 119.4 . . ?
C142 C143 H143 119.4 . . ?
C145 C144 C143 119.4(8) . . ?
C145 C144 H144 120.3 . . ?
C143 C144 H144 120.3 . . ?
C144 C145 C144 122.4(10) . 6_565 ?
C144 C145 C146 118.7(5) . . ?
C144 C145 C146 118.7(5) 6_565 . ?
O31 C146 O31 128.9(12) . 6_565 ?
O31 C146 C145 115.4(6) . . ?
O31 C146 C145 115.5(6) 6_565 . ?
C126 O33 Cu7 126.9(8) . 3_445 ?
O33 C126 O33 118.1(14) 6 . ?
O33 C126 C85 120.9(7) 6 . ?
O33 C126 C85 120.9(7) . . ?
C125 O23 Cu5 124.0(5) . 3_546 ?
C125 O24 Cu6 125.5(4) . 3_546 ?
O24 C125 O23 122.4(7) . . ?
O24 C125 C54 118.0(7) . . ?
O23 C125 C54 119.1(7) . . ?
C65 O13 Cu3 120.9(3) . 1_556 ?
C65 O14 Cu4 126.0(4) . 1_556 ?
O14 C65 O13 123.2(5) . . ?
O14 C65 C62 122.6(8) . . ?
O13 C65 C62 114.2(7) . . ?
C66 O17 Cu3 122.1(4) . 3_556 ?
C66 O18 Cu4 122.8(5) . 3_556 ?
O18 C66 O17 125.9(8) . . ?
O18 C66 C122 122.5(7) . . ?
O17 C66 C122 111.6(7) . . ?



_refine_diff_density_max         0.418

_refine_diff_density_min         -0.202

_refine_diff_density_rms         0.027



# SQUEEZE RESULTS (APPEND TO CIF)

# Note: Data are Listed for all Voids in the P1 Unit Cell

# i.e. Centre of Gravity, Solvent Accessible Volume,

# Recovered number of Electrons in the Void and

# Details about the Squeezed Material

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 -0.005 -0.003 -0.005 88500 17006 ' '

_platon_squeeze_details          
;

;



_shelxl_version_number           2013-4






_database_code_depnum_ccdc_archive 'CCDC 970218'
