#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:03:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179031 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/29/4122976.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4122976
loop_
_publ_author_name
'Park, Jinhee'
'Chen, Ying-Pin'
'Perry, Zachary'
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Preparation of Core-Shell Coordination Molecular Assemblies via the
 Enrichment of Structure-Directing "Codes" of Bridging Ligands
 and Metathesis of Metal Units.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141120112955009
_journal_paper_doi               10.1021/ja508822r
_journal_year                    2014
_chemical_formula_moiety         'C252 H156 Cu12 N36 O84'
_chemical_formula_sum            'C252 H156 Cu12 N36 O84'
_chemical_formula_weight         5794.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.067(3)
_cell_angle_beta                 108.930(2)
_cell_angle_gamma                105.381(2)
_cell_formula_units_Z            1
_cell_length_a                   26.273(5)
_cell_length_b                   26.687(5)
_cell_length_c                   29.106(6)
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.4176
_cell_measurement_theta_min      2.2286
_cell_volume                     18527(6)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_sigmaI/netI    0.3606
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            132545
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.8660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         63673
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+0.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                13436
_reflns_number_total             63673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508822r_si_004.cif
_cod_data_source_block           aaa_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.92070(3) 0.40442(3) 0.06699(3) 0.0671(3) Uani 1 1 d .
Cu2 Cu 0.83476(3) 0.32338(3) 0.06186(3) 0.0748(3) Uani 1 1 d .
Cu3 Cu 0.81514(3) -0.20869(3) 0.32674(3) 0.0751(3) Uani 1 1 d .
Cu4 Cu 0.75530(3) -0.16367(3) 0.25762(3) 0.0809(3) Uani 1 1 d .
Cu5 Cu 0.38537(3) 0.22463(3) 0.32329(3) 0.0688(3) Uani 1 1 d .
Cu6 Cu 0.41523(3) 0.18678(3) 0.25586(3) 0.0718(3) Uani 1 1 d .
O1S O 0.99714(15) 0.47375(13) 0.08046(14) 0.0775(13) Uani 1 1 d .
O1 O 0.96357(14) 0.36507(14) 0.11563(13) 0.0678(12) Uani 1 1 d .
O2S O 0.76171(15) 0.25547(14) 0.05439(15) 0.0963(15) Uani 1 1 d .
O2 O 0.88919(16) 0.29790(14) 0.11270(14) 0.0863(14) Uani 1 1 d .
O3 O 0.87736(15) -0.14644(14) 0.33115(14) 0.0743(6) Uani 1 1 d .
O3S O 0.86696(14) -0.24082(13) 0.38487(13) 0.0761(13) Uani 1 1 d .
O4S O 0.70629(17) -0.12535(15) 0.20167(15) 0.1011(15) Uani 1 1 d .
O4 O 0.82502(16) -0.10569(13) 0.27498(14) 0.0743(6) Uani 1 1 d .
O5S O 0.36762(14) 0.25879(14) 0.38225(13) 0.0751(13) Uani 1 1 d .
O5 O 1.17349(19) 0.27710(18) 0.27319(18) 0.1098(19) Uani 1 1 d .
O6S O 0.44096(17) 0.15617(15) 0.19850(16) 0.1056(16) Uani 1 1 d .
O6 O 1.1294(2) 0.0484(2) 0.3901(2) 0.140(2) Uani 1 1 d .
O11 O 0.82952(15) -0.24338(14) 0.27488(15) 0.0769(4) Uani 1 1 d .
O12 O 0.78171(15) -0.20143(15) 0.21470(14) 0.0769(4) Uani 1 1 d .
O13 O 0.66523(15) -0.25158(14) -0.27072(15) 0.0769(4) Uani 1 1 d .
O14 O 0.63544(16) -0.22526(14) -0.21392(13) 0.0769(4) Uani 1 1 d .
O15 O 0.89766(18) -0.39756(14) 0.12369(15) 0.0953(15) Uani 1 1 d .
O16 O 0.86403(16) -0.36039(17) -0.12285(16) 0.0974(15) Uani 1 1 d .
O21 O 0.79457(18) -0.16946(18) 0.37009(15) 0.1034(17) Uani 1 1 d .
O22 O 0.73723(15) -0.13610(14) 0.31097(18) 0.0837(14) Uani 1 1 d .
O23 O 0.43799(18) 0.19370(16) 0.36894(15) 0.0907(15) Uani 1 1 d .
O24 O 0.45738(14) 0.15353(13) 0.31020(16) 0.0728(13) Uani 1 1 d .
O25 O 0.5481(3) 0.0624(2) 0.56028(19) 0.179(3) Uani 1 1 d D
O26 O 0.6788(2) -0.1299(2) 0.54478(18) 0.142(2) Uani 1 1 d D
O31 O 0.44977(17) 0.28672(15) 0.32858(15) 0.0871(4) Uani 1 1 d .
O32 O 0.47841(16) 0.25182(16) 0.27441(15) 0.0871(4) Uani 1 1 d .
O33 O 0.89900(17) 0.43366(15) 0.11745(15) 0.0871(4) Uani 1 1 d .
O34 O 0.82441(16) 0.36513(16) 0.11289(15) 0.0871(4) Uani 1 1 d .
O35 O 0.85979(16) 0.59987(15) 0.28065(14) 0.0871(4) Uani 1 1 d .
O36 O 0.66621(16) 0.51754(14) 0.40028(15) 0.0871(4) Uani 1 1 d .
O41 O 0.86622(19) 0.43016(17) 0.0172(2) 0.1449(6) Uani 1 1 d .
O42 O 0.79327(17) 0.36273(17) 0.0097(2) 0.1449(6) Uani 1 1 d .
O43 O 0.25464(19) 0.26253(17) -0.3127(2) 0.1449(6) Uani 1 1 d .
O44 O 0.30523(17) 0.22724(17) -0.2526(2) 0.1449(6) Uani 1 1 d .
O45 O 0.43703(18) 0.50152(16) -0.2778(2) 0.1449(6) Uani 1 1 d .
O46 O 0.72920(18) 0.57476(17) -0.14325(19) 0.1449(6) Uani 1 1 d .
O51 O 0.32789(18) 0.15661(17) 0.30623(18) 0.1083(4) Uani 1 1 d .
O52 O 0.34834(18) 0.12716(16) 0.24801(17) 0.1083(4) Uani 1 1 d .
O53 O 0.06977(18) -0.36499(17) -0.01529(17) 0.1083(4) Uani 1 1 d .
O54 O 0.14173(18) -0.29459(16) -0.01092(17) 0.1083(4) Uani 1 1 d .
O55 O -0.02908(17) -0.26738(16) 0.14377(16) 0.1083(4) Uani 1 1 d D
O56 O 0.07567(17) -0.01801(16) 0.26929(17) 0.1083(4) Uani 1 1 d D
N1 N 1.1283(2) 0.1597(2) 0.3221(2) 0.0823(18) Uani 1 1 d D
N2 N 1.08643(19) 0.22379(17) 0.26123(17) 0.0769(17) Uani 1 1 d D
H2A H 1.0692 0.1950 0.2709 0.092 Uiso 1 1 calc R
N3 N 1.0565(2) 0.06886(15) 0.33291(19) 0.0757(17) Uani 1 1 d D
H3B H 1.0478 0.0940 0.3152 0.091 Uiso 1 1 calc R
N11 N 0.86906(19) -0.36578(17) 0.00103(17) 0.0769(4) Uani 1 1 d D
N12 N 0.85092(18) -0.34202(17) 0.08466(15) 0.0769(4) Uani 1 1 d D
H12F H 0.8370 -0.3321 0.0555 0.092 Uiso 1 1 calc R
N13 N 0.81797(17) -0.32649(16) -0.08091(15) 0.0769(4) Uani 1 1 d D
H13G H 0.8157 -0.3224 -0.0517 0.092 Uiso 1 1 calc R
N21 N 0.6220(2) -0.0247(2) 0.53804(16) 0.1022(5) Uani 1 1 d D
N22 N 0.5741(2) 0.04805(19) 0.49461(18) 0.1022(5) Uani 1 1 d D
H22A H 0.5944 0.0319 0.4847 0.123 Uiso 1 1 calc R
N23 N 0.6757(2) -0.0707(2) 0.49021(17) 0.1022(5) Uani 1 1 d D
H23A H 0.6661 -0.0417 0.4831 0.123 Uiso 1 1 calc R
N31 N 0.75464(19) 0.53913(17) 0.32825(18) 0.0871(4) Uani 1 1 d D
N32 N 0.80032(19) 0.51506(18) 0.26695(16) 0.0871(4) Uani 1 1 d D
H32A H 0.7739 0.4942 0.2760 0.105 Uiso 1 1 calc R
N33 N 0.66822(17) 0.46511(16) 0.33740(17) 0.0871(4) Uani 1 1 d D
H33B H 0.6868 0.4637 0.3174 0.105 Uiso 1 1 calc R
N41 N 0.5823(2) 0.52005(19) -0.2067(2) 0.1449(6) Uani 1 1 d D
N42 N 0.48213(18) 0.44411(18) -0.2392(2) 0.1449(6) Uani 1 1 d D
H42B H 0.5145 0.4380 -0.2241 0.174 Uiso 1 1 calc R
N43 N 0.66991(19) 0.49599(19) -0.1408(2) 0.1449(6) Uani 1 1 d D
H43A H 0.6354 0.4758 -0.1541 0.174 Uiso 1 1 calc R
N51 N 0.04374(19) -0.13956(19) 0.2008(2) 0.1083(4) Uani 1 1 d D
N52 N 0.0503(2) -0.20984(18) 0.13902(18) 0.1083(4) Uani 1 1 d D
H52A H 0.0746 -0.1793 0.1514 0.130 Uiso 1 1 calc R
N53 N 0.12610(19) -0.04848(17) 0.23035(19) 0.1083(4) Uani 1 1 d D
H53A H 0.1245 -0.0729 0.2091 0.130 Uiso 1 1 calc R
C1 C 0.9402(3) 0.3213(3) 0.1263(2) 0.0974(9) Uani 1 1 d D
C2 C 0.97987(16) 0.29595(16) 0.16063(14) 0.0974(9) Uani 1 1 d GD
C3 C 1.03765(17) 0.31684(13) 0.17436(15) 0.0974(9) Uani 1 1 d G
H3A H 1.0529 0.3473 0.1610 0.117 Uiso 1 1 calc R
C4 C 1.07306(11) 0.29314(15) 0.20763(15) 0.0974(9) Uani 1 1 d G
H4A H 1.1126 0.3074 0.2170 0.117 Uiso 1 1 calc R
C5 C 1.05068(16) 0.24856(16) 0.22717(14) 0.0974(9) Uani 1 1 d GD
C6 C 0.99290(17) 0.22767(13) 0.21344(15) 0.0974(9) Uani 1 1 d G
H6A H 0.9776 0.1972 0.2268 0.117 Uiso 1 1 calc R
C7 C 0.95749(11) 0.25137(15) 0.18017(15) 0.0974(9) Uani 1 1 d G
H7A H 0.9180 0.2371 0.1708 0.117 Uiso 1 1 calc R
C8 C 1.1425(2) 0.2379(3) 0.2808(3) 0.085(2) Uani 1 1 d D
C9 C 1.1661(3) 0.2019(2) 0.3164(2) 0.088(2) Uani 1 1 d D
C10 C 1.2235(3) 0.2154(2) 0.3385(2) 0.081(2) Uani 1 1 d D
H10A H 1.2477 0.2456 0.3316 0.098 Uiso 1 1 calc R
C11 C 1.2436(3) 0.1820(2) 0.3712(2) 0.089(2) Uani 1 1 d D
H11A H 1.2828 0.1892 0.3878 0.107 Uiso 1 1 calc R
C12 C 1.2075(3) 0.1382(2) 0.3801(2) 0.083(2) Uani 1 1 d D
H12A H 1.2208 0.1153 0.4029 0.100 Uiso 1 1 calc R
C13 C 1.1510(3) 0.1291(2) 0.3543(2) 0.085(2) Uani 1 1 d D
C14 C 1.1112(3) 0.0784(3) 0.3599(3) 0.093(3) Uani 1 1 d D
C15 C 1.01103(13) 0.02453(12) 0.32876(14) 0.0743(6) Uani 1 1 d GD
C16 C 1.01568(12) -0.01708(15) 0.35700(12) 0.0743(6) Uani 1 1 d G
H16A H 1.0503 -0.0159 0.3816 0.089 Uiso 1 1 calc R
C17 C 0.96967(16) -0.06043(12) 0.34930(13) 0.0743(6) Uani 1 1 d G
H17A H 0.9729 -0.0889 0.3686 0.089 Uiso 1 1 calc R
C18 C 0.91900(13) -0.06218(12) 0.31336(14) 0.0743(6) Uani 1 1 d G
C19 C 0.91434(12) -0.02058(15) 0.28512(12) 0.0743(6) Uani 1 1 d G
H19A H 0.8797 -0.0218 0.2606 0.089 Uiso 1 1 calc R
C20 C 0.96035(16) 0.02278(12) 0.29283(13) 0.0743(6) Uani 1 1 d G
H20A H 0.9572 0.0512 0.2735 0.089 Uiso 1 1 calc R
C21 C 0.8684(3) -0.1113(2) 0.3049(2) 0.0743(6) Uani 1 1 d .
C31 C 0.8112(2) -0.2347(2) 0.2318(3) 0.0769(4) Uani 1 1 d .
C32 C 0.81949(16) -0.26301(14) 0.19274(14) 0.0769(4) Uani 1 1 d G
C33 C 0.84407(15) -0.30340(16) 0.20562(11) 0.0769(4) Uani 1 1 d G
H33A H 0.8541 -0.3120 0.2384 0.092 Uiso 1 1 calc R
C34 C 0.85389(14) -0.33121(12) 0.17052(16) 0.0769(4) Uani 1 1 d G
H34A H 0.8707 -0.3588 0.1793 0.092 Uiso 1 1 calc R
C35 C 0.83914(16) -0.31864(14) 0.12254(14) 0.0769(4) Uani 1 1 d GD
C36 C 0.81456(15) -0.27825(16) 0.10965(11) 0.0769(4) Uani 1 1 d G
H36A H 0.8045 -0.2697 0.0769 0.092 Uiso 1 1 calc R
C37 C 0.80473(14) -0.25044(12) 0.14475(16) 0.0769(4) Uani 1 1 d G
H37A H 0.7879 -0.2228 0.1359 0.092 Uiso 1 1 calc R
C38 C 0.8803(2) -0.3772(2) 0.0864(2) 0.0769(4) Uani 1 1 d D
C39 C 0.8910(2) -0.3887(2) 0.04059(18) 0.0769(4) Uani 1 1 d D
C40 C 0.9218(2) -0.4229(2) 0.0390(2) 0.0769(4) Uani 1 1 d D
H40A H 0.9349 -0.4401 0.0671 0.092 Uiso 1 1 calc R
C41 C 0.9341(2) -0.4332(2) -0.00209(17) 0.0769(4) Uani 1 1 d D
H41A H 0.9553 -0.4566 -0.0033 0.092 Uiso 1 1 calc R
C42 C 0.9131(2) -0.4067(2) -0.0412(2) 0.0769(4) Uani 1 1 d D
H42A H 0.9222 -0.4100 -0.0699 0.092 Uiso 1 1 calc R
C43 C 0.8791(2) -0.3756(2) -0.03984(19) 0.0769(4) Uani 1 1 d D
C44 C 0.8540(3) -0.3527(2) -0.0859(2) 0.0769(4) Uani 1 1 d D
C45 C 0.78403(14) -0.30542(13) -0.11945(13) 0.0769(4) Uani 1 1 d GD
C46 C 0.78511(14) -0.30424(13) -0.16688(15) 0.0769(4) Uani 1 1 d G
H46A H 0.8115 -0.3172 -0.1754 0.092 Uiso 1 1 calc R
C47 C 0.74754(17) -0.28404(14) -0.20183(10) 0.0769(4) Uani 1 1 d G
H47A H 0.7483 -0.2832 -0.2342 0.092 Uiso 1 1 calc R
C48 C 0.70890(14) -0.26501(13) -0.18936(13) 0.0769(4) Uani 1 1 d G
C49 C 0.70783(14) -0.26620(13) -0.14194(16) 0.0769(4) Uani 1 1 d G
H49A H 0.6814 -0.2532 -0.1334 0.092 Uiso 1 1 calc R
C50 C 0.74539(17) -0.28640(14) -0.10698(10) 0.0769(4) Uani 1 1 d G
H50A H 0.7447 -0.2872 -0.0746 0.092 Uiso 1 1 calc R
C51 C 0.6689(3) -0.2453(2) -0.2288(2) 0.0769(4) Uani 1 1 d .
C61 C 0.7603(4) -0.1451(3) 0.3552(3) 0.1022(5) Uani 1 1 d .
C62 C 0.73732(18) -0.12381(17) 0.38820(15) 0.1022(5) Uani 1 1 d G
C63 C 0.70016(18) -0.09354(16) 0.37432(11) 0.1022(5) Uani 1 1 d G
H63A H 0.6888 -0.0844 0.3418 0.123 Uiso 1 1 calc R
C64 C 0.67966(15) -0.07661(15) 0.40809(17) 0.1022(5) Uani 1 1 d G
H64A H 0.6543 -0.0559 0.3986 0.123 Uiso 1 1 calc R
C65 C 0.69631(18) -0.08996(17) 0.45575(15) 0.1022(5) Uani 1 1 d GD
C66 C 0.73346(18) -0.12023(16) 0.46963(11) 0.1022(5) Uani 1 1 d G
H66A H 0.7448 -0.1294 0.5022 0.123 Uiso 1 1 calc R
C67 C 0.75397(15) -0.13716(15) 0.43586(17) 0.1022(5) Uani 1 1 d G
H67A H 0.7794 -0.1578 0.4453 0.123 Uiso 1 1 calc R
C68 C 0.6682(3) -0.0889(3) 0.5315(2) 0.1022(5) Uani 1 1 d D
C69 C 0.6458(3) -0.0604(2) 0.5611(2) 0.1022(5) Uani 1 1 d D
C70 C 0.6456(3) -0.0778(2) 0.6056(2) 0.1022(5) Uani 1 1 d D
H70A H 0.6594 -0.1063 0.6179 0.123 Uiso 1 1 calc R
C71 C 0.6235(3) -0.0506(2) 0.63094(18) 0.1022(5) Uani 1 1 d D
H71A H 0.6237 -0.0587 0.6628 0.123 Uiso 1 1 calc R
C72 C 0.6011(3) -0.0116(2) 0.6097(2) 0.1022(5) Uani 1 1 d D
H72A H 0.5857 0.0070 0.6271 0.123 Uiso 1 1 calc R
C73 C 0.6009(3) 0.0008(2) 0.5637(2) 0.1022(5) Uani 1 1 d D
C74 C 0.5717(3) 0.0406(3) 0.5402(2) 0.1022(5) Uani 1 1 d D
C75 C 0.54674(16) 0.07963(16) 0.46166(15) 0.1022(5) Uani 1 1 d GD
C76 C 0.54797(17) 0.07611(15) 0.41440(17) 0.1022(5) Uani 1 1 d G
H76A H 0.5664 0.0534 0.4056 0.123 Uiso 1 1 calc R
C77 C 0.52223(18) 0.10578(18) 0.38003(12) 0.1022(5) Uani 1 1 d G
H77A H 0.5231 0.1034 0.3477 0.123 Uiso 1 1 calc R
C78 C 0.49526(17) 0.13898(16) 0.39292(15) 0.1022(5) Uani 1 1 d G
C79 C 0.49403(17) 0.14250(14) 0.44018(17) 0.1022(5) Uani 1 1 d G
H79A H 0.4756 0.1652 0.4490 0.123 Uiso 1 1 calc R
C80 C 0.51977(18) 0.11283(17) 0.47455(11) 0.1022(5) Uani 1 1 d G
H80A H 0.5189 0.1152 0.5068 0.123 Uiso 1 1 calc R
C81 C 0.4588(3) 0.1653(3) 0.3567(3) 0.1022(5) Uani 1 1 d .
C91 C 0.4804(3) 0.2867(3) 0.3041(3) 0.0871(4) Uani 1 1 d .
C92 C 0.53125(13) 0.33206(12) 0.31440(16) 0.0871(4) Uani 1 1 d G
C93 C 0.56696(18) 0.33751(14) 0.28729(13) 0.0871(4) Uani 1 1 d G
H93A H 0.5604 0.3109 0.2626 0.105 Uiso 1 1 calc R
C94 C 0.61221(15) 0.38182(17) 0.29628(14) 0.0871(4) Uani 1 1 d G
H94A H 0.6366 0.3855 0.2778 0.105 Uiso 1 1 calc R
C95 C 0.62174(13) 0.42070(12) 0.33238(16) 0.0871(4) Uani 1 1 d GD
C96 C 0.58604(18) 0.41526(14) 0.35949(13) 0.0871(4) Uani 1 1 d G
H96A H 0.5926 0.4418 0.3842 0.105 Uiso 1 1 calc R
C97 C 0.54079(15) 0.37094(17) 0.35050(14) 0.0871(4) Uani 1 1 d G
H97A H 0.5164 0.3672 0.3690 0.105 Uiso 1 1 calc R
C98 C 0.6876(2) 0.5084(2) 0.3679(2) 0.0871(4) Uani 1 1 d D
C99 C 0.7355(2) 0.5516(2) 0.3629(2) 0.0871(4) Uani 1 1 d D
C100 C 0.7529(2) 0.59854(19) 0.3911(2) 0.0871(4) Uani 1 1 d D
H10B H 0.7369 0.6040 0.4150 0.105 Uiso 1 1 calc R
C101 C 0.7948(2) 0.6371(2) 0.3828(2) 0.0871(4) Uani 1 1 d D
H10C H 0.8091 0.6697 0.4020 0.105 Uiso 1 1 calc R
C102 C 0.8163(2) 0.6291(2) 0.3469(2) 0.0871(4) Uani 1 1 d D
H10D H 0.8427 0.6559 0.3384 0.105 Uiso 1 1 calc R
C103 C 0.7962(2) 0.57885(19) 0.3244(2) 0.0871(4) Uani 1 1 d D
C104 C 0.8202(3) 0.5642(2) 0.2879(2) 0.0871(4) Uani 1 1 d D
C105 C 0.81643(18) 0.49319(16) 0.23259(13) 0.0871(4) Uani 1 1 d GD
C106 C 0.78665(14) 0.44137(16) 0.21639(15) 0.0871(4) Uani 1 1 d G
H10E H 0.7578 0.4242 0.2286 0.105 Uiso 1 1 calc R
C107 C 0.79908(16) 0.41467(11) 0.18229(15) 0.0871(4) Uani 1 1 d G
H10F H 0.7787 0.3793 0.1712 0.105 Uiso 1 1 calc R
C108 C 0.84128(18) 0.43978(16) 0.16438(13) 0.0871(4) Uani 1 1 d GD
C109 C 0.87106(14) 0.49160(16) 0.18058(15) 0.0871(4) Uani 1 1 d G
H10G H 0.8999 0.5088 0.1683 0.105 Uiso 1 1 calc R
C110 C 0.85863(16) 0.51831(11) 0.21468(15) 0.0871(4) Uani 1 1 d G
H11B H 0.8790 0.5537 0.2258 0.105 Uiso 1 1 calc R
C111 C 0.8551(3) 0.4103(2) 0.1274(2) 0.0871(4) Uani 1 1 d D
C121 C 0.8185(3) 0.4063(3) -0.0024(3) 0.1449(6) Uani 1 1 d .
C122 C 0.77784(17) 0.42718(18) -0.03846(17) 0.1449(6) Uani 1 1 d G
C123 C 0.80011(12) 0.47563(17) -0.05237(18) 0.1449(6) Uani 1 1 d G
H12B H 0.8391 0.4925 -0.0388 0.174 Uiso 1 1 calc R
C124 C 0.76527(19) 0.49935(14) -0.08622(18) 0.1449(6) Uani 1 1 d G
H12C H 0.7805 0.5325 -0.0957 0.174 Uiso 1 1 calc R
C125 C 0.70817(18) 0.47460(18) -0.10615(17) 0.1449(6) Uani 1 1 d GD
C126 C 0.68591(12) 0.42615(17) -0.09224(18) 0.1449(6) Uani 1 1 d G
H12D H 0.6469 0.4092 -0.1059 0.174 Uiso 1 1 calc R
C127 C 0.72074(19) 0.40244(14) -0.05839(19) 0.1449(6) Uani 1 1 d G
H12E H 0.7055 0.3693 -0.0489 0.174 Uiso 1 1 calc R
C128 C 0.6813(3) 0.5444(2) -0.1553(3) 0.1449(6) Uani 1 1 d D
C129 C 0.6311(2) 0.5576(2) -0.1903(3) 0.1449(6) Uani 1 1 d D
C130 C 0.6399(2) 0.6063(2) -0.2075(3) 0.1449(6) Uani 1 1 d D
H13A H 0.6757 0.6312 -0.1953 0.174 Uiso 1 1 calc R
C131 C 0.5959(2) 0.6180(2) -0.2426(3) 0.1449(6) Uani 1 1 d D
H13B H 0.6008 0.6506 -0.2560 0.174 Uiso 1 1 calc R
C132 C 0.5446(2) 0.5807(2) -0.2576(3) 0.1449(6) Uani 1 1 d D
H13C H 0.5126 0.5886 -0.2794 0.174 Uiso 1 1 calc R
C133 C 0.5398(2) 0.5319(2) -0.2407(3) 0.1449(6) Uani 1 1 d D
C134 C 0.4836(3) 0.4925(2) -0.2521(3) 0.1449(6) Uani 1 1 d D
C135 C 0.43349(16) 0.40211(14) -0.24767(19) 0.1449(6) Uani 1 1 d GD
C136 C 0.3837(2) 0.39890(15) -0.28534(18) 0.1449(6) Uani 1 1 d G
H13D H 0.3794 0.4281 -0.3034 0.174 Uiso 1 1 calc R
C137 C 0.34002(15) 0.35301(19) -0.29665(16) 0.1449(6) Uani 1 1 d G
H13E H 0.3060 0.3508 -0.3224 0.174 Uiso 1 1 calc R
C138 C 0.34621(16) 0.31033(14) -0.27028(19) 0.1449(6) Uani 1 1 d G
C139 C 0.3960(2) 0.31353(15) -0.23261(17) 0.1449(6) Uani 1 1 d G
H13F H 0.4003 0.2844 -0.2146 0.174 Uiso 1 1 calc R
C140 C 0.43967(15) 0.35942(19) -0.22131(15) 0.1449(6) Uani 1 1 d G
H14A H 0.4737 0.3616 -0.1956 0.174 Uiso 1 1 calc R
C141 C 0.2948(3) 0.2625(3) -0.2816(3) 0.1449(6) Uani 1 1 d .
C151 C 0.3197(3) 0.1253(3) 0.2747(3) 0.1083(4) Uani 1 1 d .
C152 C 0.26989(14) 0.08005(14) 0.26421(17) 0.1083(4) Uani 1 1 d G
C153 C 0.23395(19) 0.07771(14) 0.29071(14) 0.1083(4) Uani 1 1 d G
H15A H 0.2422 0.1047 0.3156 0.130 Uiso 1 1 calc R
C154 C 0.18600(17) 0.03593(18) 0.28085(16) 0.1083(4) Uani 1 1 d G
H15B H 0.1614 0.0343 0.2990 0.130 Uiso 1 1 calc R
C155 C 0.17400(14) -0.00351(14) 0.24448(17) 0.1083(4) Uani 1 1 d GD
C156 C 0.20995(19) -0.00116(14) 0.21798(14) 0.1083(4) Uani 1 1 d G
H15C H 0.2017 -0.0281 0.1931 0.130 Uiso 1 1 calc R
C157 C 0.25789(17) 0.04062(18) 0.22785(16) 0.1083(4) Uani 1 1 d G
H15D H 0.2825 0.0422 0.2097 0.130 Uiso 1 1 calc R
C158 C 0.0831(2) -0.0553(2) 0.2481(3) 0.1083(4) Uani 1 1 d D
C159 C 0.0372(2) -0.1060(2) 0.2313(2) 0.1083(4) Uani 1 1 d D
C160 C -0.0041(2) -0.1128(2) 0.2523(2) 0.1083(4) Uani 1 1 d D
H16B H -0.0056 -0.0862 0.2730 0.130 Uiso 1 1 calc R
C161 C -0.0429(2) -0.1613(2) 0.2407(2) 0.1083(4) Uani 1 1 d D
H16C H -0.0720 -0.1691 0.2544 0.130 Uiso 1 1 calc R
C162 C -0.0402(2) -0.1987(2) 0.2094(2) 0.1083(4) Uani 1 1 d D
H16D H -0.0665 -0.2323 0.2014 0.130 Uiso 1 1 calc R
C163 C 0.0028(2) -0.1846(2) 0.1903(2) 0.1083(4) Uani 1 1 d D
C164 C 0.0057(3) -0.2226(2) 0.1531(2) 0.1083(4) Uani 1 1 d D
C165 C 0.0634(2) -0.23916(17) 0.10684(15) 0.1083(4) Uani 1 1 d GD
C166 C 0.10887(17) -0.21487(12) 0.09255(16) 0.1083(4) Uani 1 1 d G
H16E H 0.1313 -0.1807 0.1064 0.130 Uiso 1 1 calc R
C167 C 0.12155(15) -0.24063(17) 0.05800(17) 0.1083(4) Uani 1 1 d G
H16F H 0.1526 -0.2240 0.0482 0.130 Uiso 1 1 calc R
C168 C 0.08876(19) -0.29068(17) 0.03773(14) 0.1083(4) Uani 1 1 d G
C169 C 0.04330(17) -0.31497(12) 0.05202(16) 0.1083(4) Uani 1 1 d G
H16G H 0.0209 -0.3492 0.0382 0.130 Uiso 1 1 calc R
C170 C 0.03062(15) -0.28921(17) 0.08657(17) 0.1083(4) Uani 1 1 d G
H17B H -0.0005 -0.3058 0.0963 0.130 Uiso 1 1 calc R
C171 C 0.0971(3) -0.3223(3) -0.0006(3) 0.1083(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O41 Cu1 O53 88.9(2) . 2_655
O41 Cu1 O33 89.5(2) . .
O53 Cu1 O33 169.71(17) 2_655 .
O41 Cu1 O1 168.41(17) . .
O53 Cu1 O1 88.89(18) 2_655 .
O33 Cu1 O1 90.72(16) . .
O41 Cu1 O1S 99.20(16) . .
O53 Cu1 O1S 98.37(16) 2_655 .
O33 Cu1 O1S 91.92(15) . .
O1 Cu1 O1S 92.38(13) . .
O41 Cu1 Cu2 85.35(13) . .
O53 Cu1 Cu2 86.07(13) 2_655 .
O33 Cu1 Cu2 83.68(12) . .
O1 Cu1 Cu2 83.14(10) . .
O1S Cu1 Cu2 173.66(10) . .
O2 Cu2 O34 89.70(18) . .
O2 Cu2 O54 89.91(19) . 2_655
O34 Cu2 O54 167.96(17) . 2_655
O2 Cu2 O42 167.44(17) . .
O34 Cu2 O42 90.0(2) . .
O54 Cu2 O42 87.8(2) 2_655 .
O2 Cu2 O2S 96.19(15) . .
O34 Cu2 O2S 96.21(16) . .
O54 Cu2 O2S 95.80(17) 2_655 .
O42 Cu2 O2S 96.33(16) . .
O2 Cu2 Cu1 85.47(11) . .
O34 Cu2 Cu1 85.33(11) . .
O54 Cu2 Cu1 82.65(12) 2_655 .
O42 Cu2 Cu1 81.99(12) . .
O2S Cu2 Cu1 177.74(11) . .
O43 Cu3 O21 90.7(2) 2_655 .
O43 Cu3 O11 88.5(2) 2_655 .
O21 Cu3 O11 171.34(17) . .
O43 Cu3 O3 168.41(17) 2_655 .
O21 Cu3 O3 87.69(17) . .
O11 Cu3 O3 91.37(16) . .
O43 Cu3 O3S 99.28(16) 2_655 .
O21 Cu3 O3S 93.62(16) . .
O11 Cu3 O3S 95.01(16) . .
O3 Cu3 O3S 92.27(14) . .
O43 Cu3 Cu4 83.70(14) 2_655 .
O21 Cu3 Cu4 84.69(12) . .
O11 Cu3 Cu4 86.66(12) . .
O3 Cu3 Cu4 84.72(11) . .
O3S Cu3 Cu4 176.60(10) . .
O22 Cu4 O44 87.7(2) . 2_655
O22 Cu4 O4 89.37(16) . .
O44 Cu4 O4 167.91(17) 2_655 .
O22 Cu4 O12 166.97(17) . .
O44 Cu4 O12 89.1(2) 2_655 .
O4 Cu4 O12 91.21(16) . .
O22 Cu4 O4S 95.24(17) . .
O44 Cu4 O4S 96.76(17) 2_655 .
O4 Cu4 O4S 95.18(15) . .
O12 Cu4 O4S 97.66(16) . .
O22 Cu4 Cu3 83.83(12) . .
O44 Cu4 Cu3 83.78(13) 2_655 .
O4 Cu4 Cu3 84.26(11) . .
O12 Cu4 Cu3 83.28(11) . .
O4S Cu4 Cu3 178.92(13) . .
O23 Cu5 O13 172.52(19) . 2_655
O23 Cu5 O51 90.57(19) . .
O13 Cu5 O51 87.87(18) 2_655 .
O23 Cu5 O31 87.96(17) . .
O13 Cu5 O31 91.80(16) 2_655 .
O51 Cu5 O31 166.08(18) . .
O23 Cu5 O5S 91.66(16) . .
O13 Cu5 O5S 95.82(16) 2_655 .
O51 Cu5 O5S 102.02(16) . .
O31 Cu5 O5S 91.86(16) . .
O23 Cu5 Cu6 85.56(13) . .
O13 Cu5 Cu6 86.98(13) 2_655 .
O51 Cu5 Cu6 81.59(13) . .
O31 Cu5 Cu6 84.50(12) . .
O5S Cu5 Cu6 175.49(11) . .
O24 Cu6 O52 87.88(17) . .
O24 Cu6 O32 90.23(16) . .
O52 Cu6 O32 168.63(19) . .
O24 Cu6 O14 165.02(17) . 2_655
O52 Cu6 O14 88.48(17) . 2_655
O32 Cu6 O14 90.47(16) . 2_655
O24 Cu6 O6S 96.74(16) . .
O52 Cu6 O6S 96.63(17) . .
O32 Cu6 O6S 94.73(16) . .
O14 Cu6 O6S 98.11(16) 2_655 .
O24 Cu6 Cu5 83.86(12) . .
O52 Cu6 Cu5 84.18(14) . .
O32 Cu6 Cu5 84.46(13) . .
O14 Cu6 Cu5 81.31(12) 2_655 .
O6S Cu6 Cu5 179.00(12) . .
C1 O1 Cu1 121.8(3) . .
C1 O2 Cu2 120.8(3) . .
C21 O3 Cu3 119.3(4) . .
C21 O4 Cu4 119.3(4) . .
C31 O11 Cu3 121.8(4) . .
C31 O12 Cu4 121.5(4) . .
C51 O13 Cu5 122.5(5) . 2_655
C51 O14 Cu6 123.6(4) . 2_655
C61 O21 Cu3 122.3(5) . .
C61 O22 Cu4 120.4(4) . .
C81 O23 Cu5 123.1(6) . .
C81 O24 Cu6 119.0(4) . .
C91 O31 Cu5 120.5(5) . .
C91 O32 Cu6 120.5(4) . .
C111 O33 Cu1 122.3(3) . .
C111 O34 Cu2 120.3(4) . .
C121 O41 Cu1 124.5(5) . .
C121 O42 Cu2 122.0(4) . .
C141 O43 Cu3 123.6(5) . 2_655
C141 O44 Cu4 118.6(4) . 2_655
C151 O51 Cu5 126.6(5) . .
C151 O52 Cu6 121.2(5) . .
C171 O53 Cu1 122.3(5) . 2_655
C171 O54 Cu2 120.2(4) . 2_655
C9 N1 C13 113.6(5) . .
C8 N2 C5 129.5(5) . .
C8 N2 H2A 115.2 . .
C5 N2 H2A 115.2 . .
C14 N3 C15 129.8(5) . .
C14 N3 H3B 115.1 . .
C15 N3 H3B 115.1 . .
C43 N11 C39 118.3(5) . .
C38 N12 C35 130.1(5) . .
C38 N12 H12F 115.0 . .
C35 N12 H12F 115.0 . .
C44 N13 C45 124.3(5) . .
C44 N13 H13G 117.8 . .
C45 N13 H13G 117.8 . .
C73 N21 C69 115.7(5) . .
C74 N22 C75 125.7(5) . .
C74 N22 H22A 117.2 . .
C75 N22 H22A 117.2 . .
C68 N23 C65 131.9(5) . .
C68 N23 H23A 114.1 . .
C65 N23 H23A 114.1 . .
C103 N31 C99 111.0(5) . .
C104 N32 C105 127.6(5) . .
C104 N32 H32A 116.2 . .
C105 N32 H32A 116.2 . .
C98 N33 C95 129.5(5) . .
C98 N33 H33B 115.2 . .
C95 N33 H33B 115.2 . .
C133 N41 C129 116.8(5) . .
C134 N42 C135 125.9(5) . .
C134 N42 H42B 117.0 . .
C135 N42 H42B 117.0 . .
C128 N43 C125 126.1(5) . .
C128 N43 H43A 116.9 . .
C125 N43 H43A 116.9 . .
C163 N51 C159 111.8(5) . .
C164 N52 C165 127.7(5) . .
C164 N52 H52A 116.1 . .
C165 N52 H52A 116.1 . .
C158 N53 C155 123.3(5) . .
C158 N53 H53A 118.4 . .
C155 N53 H53A 118.4 . .
O2 C1 O1 128.2(5) . .
O2 C1 C2 117.7(5) . .
O1 C1 C2 114.1(5) . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.7(4) . .
C7 C2 C1 118.2(4) . .
C4 C3 C2 120.0 . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 N2 119.4(3) . .
C4 C5 N2 120.6(3) . .
C5 C6 C7 120.0 . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O5 C8 N2 125.0(6) . .
O5 C8 C9 120.3(5) . .
N2 C8 C9 114.6(6) . .
N1 C9 C10 127.4(6) . .
N1 C9 C8 115.6(6) . .
C10 C9 C8 117.0(5) . .
C9 C10 C11 115.5(6) . .
C9 C10 H10A 122.2 . .
C11 C10 H10A 122.2 . .
C12 C11 C10 120.8(6) . .
C12 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
C11 C12 C13 117.2(6) . .
C11 C12 H12A 121.4 . .
C13 C12 H12A 121.4 . .
N1 C13 C12 125.5(5) . .
N1 C13 C14 116.4(6) . .
C12 C13 C14 117.9(5) . .
O6 C14 N3 122.7(6) . .
O6 C14 C13 119.8(5) . .
N3 C14 C13 117.4(5) . .
C16 C15 C20 120.0 . .
C16 C15 N3 123.3(3) . .
C20 C15 N3 116.6(3) . .
C15 C16 C17 120.0 . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 C21 119.1(4) . .
C19 C18 C21 120.9(4) . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20A 120.0 . .
C15 C20 H20A 120.0 . .
O3 C21 O4 132.0(6) . .
O3 C21 C18 115.7(5) . .
O4 C21 C18 112.0(5) . .
O11 C31 O12 126.5(6) . .
O11 C31 C32 121.5(6) . .
O12 C31 C32 112.1(6) . .
C33 C32 C37 120.0 . .
C33 C32 C31 117.1(4) . .
C37 C32 C31 122.9(4) . .
C34 C33 C32 120.0 . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 N12 115.4(4) . .
C34 C35 N12 124.5(4) . .
C37 C36 C35 120.0 . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37A 120.0 . .
C32 C37 H37A 120.0 . .
O15 C38 N12 121.6(6) . .
O15 C38 C39 122.1(5) . .
N12 C38 C39 116.3(5) . .
N11 C39 C40 121.0(5) . .
N11 C39 C38 118.2(5) . .
C40 C39 C38 120.9(5) . .
C41 C40 C39 122.4(6) . .
C41 C40 H40A 118.8 . .
C39 C40 H40A 118.8 . .
C42 C41 C40 114.7(6) . .
C42 C41 H41A 122.6 . .
C40 C41 H41A 122.6 . .
C41 C42 C43 121.8(6) . .
C41 C42 H42A 119.1 . .
C43 C42 H42A 119.1 . .
N11 C43 C42 121.5(5) . .
N11 C43 C44 121.0(5) . .
C42 C43 C44 117.5(5) . .
O16 C44 N13 126.8(6) . .
O16 C44 C43 121.4(5) . .
N13 C44 C43 111.8(5) . .
C46 C45 C50 120.0 . .
C46 C45 N13 126.2(4) . .
C50 C45 N13 113.8(4) . .
C47 C46 C45 120.0 . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47A 120.0 . .
C48 C47 H47A 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 C51 117.3(4) . .
C49 C48 C51 122.7(4) . .
C50 C49 C48 120.0 . .
C50 C49 H49A 120.0 . .
C48 C49 H49A 120.0 . .
C49 C50 C45 120.0 . .
C49 C50 H50A 120.0 . .
C45 C50 H50A 120.0 . .
O13 C51 O14 124.2(6) . .
O13 C51 C48 121.4(6) . .
O14 C51 C48 114.1(6) . .
O21 C61 O22 128.0(8) . .
O21 C61 C62 121.4(8) . .
O22 C61 C62 110.5(7) . .
C63 C62 C67 120.0 . .
C63 C62 C61 124.6(5) . .
C67 C62 C61 115.4(5) . .
C64 C63 C62 120.0 . .
C64 C63 H63A 120.0 . .
C62 C63 H63A 120.0 . .
C63 C64 C65 120.0 . .
C63 C64 H64A 120.0 . .
C65 C64 H64A 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 N23 121.2(4) . .
C64 C65 N23 118.8(4) . .
C65 C66 C67 120.0 . .
C65 C66 H66A 120.0 . .
C67 C66 H66A 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 H67A 120.0 . .
C62 C67 H67A 120.0 . .
O26 C68 N23 120.2(6) . .
O26 C68 C69 119.2(5) . .
N23 C68 C69 120.7(5) . .
N21 C69 C70 127.5(6) . .
N21 C69 C68 114.7(5) . .
C70 C69 C68 117.2(5) . .
C69 C70 C71 114.6(5) . .
C69 C70 H70A 122.7 . .
C71 C70 H70A 122.7 . .
C70 C71 C72 119.6(5) . .
C70 C71 H71A 120.2 . .
C72 C71 H71A 120.2 . .
C73 C72 C71 120.8(5) . .
C73 C72 H72A 119.6 . .
C71 C72 H72A 119.6 . .
N21 C73 C72 121.3(5) . .
N21 C73 C74 119.5(5) . .
C72 C73 C74 119.0(5) . .
O25 C74 N22 125.1(6) . .
O25 C74 C73 122.6(5) . .
N22 C74 C73 112.3(5) . .
C76 C75 C80 120.0 . .
C76 C75 N22 116.5(4) . .
C80 C75 N22 123.5(4) . .
C77 C76 C75 120.0 . .
C77 C76 H76A 120.0 . .
C75 C76 H76A 120.0 . .
C78 C77 C76 120.0 . .
C78 C77 H77A 120.0 . .
C76 C77 H77A 120.0 . .
C79 C78 C77 120.0 . .
C79 C78 C81 116.0(5) . .
C77 C78 C81 123.2(5) . .
C78 C79 C80 120.0 . .
C78 C79 H79A 120.0 . .
C80 C79 H79A 120.0 . .
C79 C80 C75 120.0 . .
C79 C80 H80A 120.0 . .
C75 C80 H80A 120.0 . .
O23 C81 O24 127.6(7) . .
O23 C81 C78 121.2(8) . .
O24 C81 C78 111.1(7) . .
O31 C91 O32 129.7(6) . .
O31 C91 C92 116.9(6) . .
O32 C91 C92 113.1(6) . .
C93 C92 C97 120.0 . .
C93 C92 C91 121.8(4) . .
C97 C92 C91 118.1(4) . .
C92 C93 C94 120.0 . .
C92 C93 H93A 120.0 . .
C94 C93 H93A 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94A 120.0 . .
C93 C94 H94A 120.0 . .
C96 C95 C94 120.0 . .
C96 C95 N33 124.7(4) . .
C94 C95 N33 115.2(4) . .
C95 C96 C97 120.0 . .
C95 C96 H96A 120.0 . .
C97 C96 H96A 120.0 . .
C96 C97 C92 120.0 . .
C96 C97 H97A 120.0 . .
C92 C97 H97A 120.0 . .
O36 C98 N33 124.4(5) . .
O36 C98 C99 116.9(5) . .
N33 C98 C99 118.5(5) . .
N31 C99 C100 127.4(5) . .
N31 C99 C98 113.0(5) . .
C100 C99 C98 119.5(4) . .
C99 C100 C101 116.3(5) . .
C99 C100 H10B 121.9 . .
C101 C100 H10B 121.9 . .
C102 C101 C100 121.1(6) . .
C102 C101 H10C 119.4 . .
C100 C101 H10C 119.4 . .
C101 C102 C103 114.3(6) . .
C101 C102 H10D 122.9 . .
C103 C102 H10D 122.9 . .
N31 C103 C102 129.5(5) . .
N31 C103 C104 111.4(5) . .
C102 C103 C104 119.1(5) . .
O35 C104 N32 125.4(5) . .
O35 C104 C103 116.6(5) . .
N32 C104 C103 117.9(5) . .
N32 C105 C106 114.2(4) . .
N32 C105 C110 125.8(4) . .
C106 C105 C110 120.0 . .
C107 C106 C105 120.0 . .
C107 C106 H10E 120.0 . .
C105 C106 H10E 120.0 . .
C108 C107 C106 120.0 . .
C108 C107 H10F 120.0 . .
C106 C107 H10F 120.0 . .
C107 C108 C109 120.0 . .
C107 C108 C111 119.9(4) . .
C109 C108 C111 120.1(4) . .
C110 C109 C108 120.0 . .
C110 C109 H10G 120.0 . .
C108 C109 H10G 120.0 . .
C109 C110 C105 120.0 . .
C109 C110 H11B 120.0 . .
C105 C110 H11B 120.0 . .
O34 C111 O33 127.9(5) . .
O34 C111 C108 115.8(5) . .
O33 C111 C108 116.2(5) . .
O41 C121 O42 125.7(7) . .
O41 C121 C122 123.6(7) . .
O42 C121 C122 110.0(6) . .
C123 C122 C127 120.0 . .
C123 C122 C121 115.0(4) . .
C127 C122 C121 125.0(4) . .
C124 C123 C122 120.0 . .
C124 C123 H12B 120.0 . .
C122 C123 H12B 120.0 . .
C125 C124 C123 120.0 . .
C125 C124 H12C 120.0 . .
C123 C124 H12C 120.0 . .
C124 C125 C126 120.0 . .
C124 C125 N43 123.6(4) . .
C126 C125 N43 116.4(4) . .
C125 C126 C127 120.0 . .
C125 C126 H12D 120.0 . .
C127 C126 H12D 120.0 . .
C126 C127 C122 120.0 . .
C126 C127 H12E 120.0 . .
C122 C127 H12E 120.0 . .
O46 C128 N43 123.3(5) . .
O46 C128 C129 122.2(5) . .
N43 C128 C129 114.3(5) . .
N41 C129 C130 123.8(6) . .
N41 C129 C128 118.4(5) . .
C130 C129 C128 117.4(5) . .
C129 C130 C131 118.8(6) . .
C129 C130 H13A 120.6 . .
C131 C130 H13A 120.6 . .
C132 C131 C130 117.9(6) . .
C132 C131 H13B 121.1 . .
C130 C131 H13B 121.1 . .
C131 C132 C133 119.8(6) . .
C131 C132 H13C 120.1 . .
C133 C132 H13C 120.1 . .
N41 C133 C132 122.6(5) . .
N41 C133 C134 115.3(5) . .
C132 C133 C134 121.0(5) . .
O45 C134 N42 118.4(5) . .
O45 C134 C133 123.1(5) . .
N42 C134 C133 118.2(5) . .
C136 C135 C140 120.0 . .
C136 C135 N42 122.8(4) . .
C140 C135 N42 116.5(4) . .
C137 C136 C135 120.0 . .
C137 C136 H13D 120.0 . .
C135 C136 H13D 120.0 . .
C138 C137 C136 120.0 . .
C138 C137 H13E 120.0 . .
C136 C137 H13E 120.0 . .
C139 C138 C137 120.0 . .
C139 C138 C141 122.3(4) . .
C137 C138 C141 117.4(4) . .
C138 C139 C140 120.0 . .
C138 C139 H13F 120.0 . .
C140 C139 H13F 120.0 . .
C139 C140 C135 120.0 . .
C139 C140 H14A 120.0 . .
C135 C140 H14A 120.0 . .
O43 C141 O44 130.0(7) . .
O43 C141 C138 119.0(7) . .
O44 C141 C138 111.0(6) . .
O51 C151 O52 126.0(7) . .
O51 C151 C152 117.7(7) . .
O52 C151 C152 116.3(7) . .
C153 C152 C157 120.0 . .
C153 C152 C151 118.9(5) . .
C157 C152 C151 121.1(5) . .
C154 C153 C152 120.0 . .
C154 C153 H15A 120.0 . .
C152 C153 H15A 120.0 . .
C155 C154 C153 120.0 . .
C155 C154 H15B 120.0 . .
C153 C154 H15B 120.0 . .
C154 C155 C156 120.0 . .
C154 C155 N53 125.9(4) . .
C156 C155 N53 114.1(4) . .
C157 C156 C155 120.0 . .
C157 C156 H15C 120.0 . .
C155 C156 H15C 120.0 . .
C156 C157 C152 120.0 . .
C156 C157 H15D 120.0 . .
C152 C157 H15D 120.0 . .
O56 C158 N53 121.9(5) . .
O56 C158 C159 120.1(5) . .
N53 C158 C159 116.6(5) . .
N51 C159 C160 128.8(5) . .
N51 C159 C158 116.2(5) . .
C160 C159 C158 114.9(5) . .
C161 C160 C159 114.8(5) . .
C161 C160 H16B 122.6 . .
C159 C160 H16B 122.6 . .
C160 C161 C162 121.0(5) . .
C160 C161 H16C 119.5 . .
C162 C161 H16C 119.5 . .
C163 C162 C161 116.5(5) . .
C163 C162 H16D 121.7 . .
C161 C162 H16D 121.7 . .
N51 C163 C162 127.0(6) . .
N51 C163 C164 114.1(5) . .
C162 C163 C164 118.9(5) . .
O55 C164 N52 123.7(6) . .
O55 C164 C163 118.1(5) . .
N52 C164 C163 117.2(5) . .
C166 C165 C170 120.0 . .
C166 C165 N52 117.3(4) . .
C170 C165 N52 122.6(4) . .
C165 C166 C167 120.0 . .
C165 C166 H16E 120.0 . .
C167 C166 H16E 120.0 . .
C168 C167 C166 120.0 . .
C168 C167 H16F 120.0 . .
C166 C167 H16F 120.0 . .
C167 C168 C169 120.0 . .
C167 C168 C171 125.3(4) . .
C169 C168 C171 114.6(4) . .
C170 C169 C168 120.0 . .
C170 C169 H16G 120.0 . .
C168 C169 H16G 120.0 . .
C169 C170 C165 120.0 . .
C169 C170 H17B 120.0 . .
C165 C170 H17B 120.0 . .
O53 C171 O54 128.5(7) . .
O53 C171 C168 122.9(7) . .
O54 C171 C168 108.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O41 1.950(4) .
Cu1 O53 1.953(4) 2_655
Cu1 O33 1.967(4) .
Cu1 O1 1.993(3) .
Cu1 O1S 2.264(4) .
Cu1 Cu2 2.6434(10) .
Cu2 O2 1.960(4) .
Cu2 O34 1.985(4) .
Cu2 O54 2.003(4) 2_655
Cu2 O42 2.034(4) .
Cu2 O2S 2.213(3) .
Cu3 O43 1.926(4) 2_655
Cu3 O21 1.929(5) .
Cu3 O11 1.957(4) .
Cu3 O3 1.968(4) .
Cu3 O3S 2.140(3) .
Cu3 Cu4 2.6301(11) .
Cu4 O22 1.959(5) .
Cu4 O44 1.961(4) 2_655
Cu4 O4 1.974(4) .
Cu4 O12 1.997(4) .
Cu4 O4S 2.168(4) .
Cu5 O23 1.943(4) .
Cu5 O13 1.954(4) 2_655
Cu5 O51 1.970(4) .
Cu5 O31 1.994(4) .
Cu5 O5S 2.176(4) .
Cu5 Cu6 2.6273(12) .
Cu6 O24 1.976(4) .
Cu6 O52 1.982(4) .
Cu6 O32 1.987(4) .
Cu6 O14 1.998(4) 2_655
Cu6 O6S 2.221(4) .
O1 C1 1.257(6) .
O2 C1 1.247(6) .
O3 C21 1.232(6) .
O4 C21 1.237(6) .
O5 C8 1.212(6) .
O6 C14 1.255(6) .
O11 C31 1.235(6) .
O12 C31 1.324(6) .
O13 C51 1.201(6) .
O13 Cu5 1.953(4) 2_655
O14 C51 1.320(7) .
O14 Cu6 1.998(4) 2_655
O15 C38 1.222(6) .
O16 C44 1.218(6) .
O21 C61 1.215(7) .
O22 C61 1.287(8) .
O23 C81 1.161(8) .
O24 C81 1.374(8) .
O25 C74 1.221(5) .
O26 C68 1.232(5) .
O31 C91 1.237(7) .
O32 C91 1.248(7) .
O33 C111 1.279(6) .
O34 C111 1.243(6) .
O35 C104 1.285(6) .
O36 C98 1.296(6) .
O41 C121 1.189(7) .
O42 C121 1.288(7) .
O43 C141 1.146(7) .
O43 Cu3 1.926(4) 2_655
O44 C141 1.289(7) .
O44 Cu4 1.961(4) 2_655
O45 C134 1.296(6) .
O46 C128 1.240(6) .
O51 C151 1.167(7) .
O52 C151 1.237(7) .
O53 C171 1.167(6) .
O53 Cu1 1.953(4) 2_655
O54 C171 1.334(7) .
O54 Cu2 2.003(4) 2_655
O55 C164 1.263(5) .
O56 C158 1.261(5) .
N1 C9 1.3408(10) .
N1 C13 1.3410(10) .
N2 C8 1.341(4) .
N2 C5 1.424(4) .
N2 H2A 0.8800 .
N3 C14 1.348(4) .
N3 C15 1.413(4) .
N3 H3B 0.8800 .
N11 C43 1.3387(10) .
N11 C39 1.3387(10) .
N12 C38 1.355(4) .
N12 C35 1.422(4) .
N12 H12F 0.8800 .
N13 C44 1.359(4) .
N13 C45 1.410(3) .
N13 H13G 0.8800 .
N21 C73 1.3398(10) .
N21 C69 1.3399(10) .
N22 C74 1.360(4) .
N22 C75 1.423(4) .
N22 H22A 0.8800 .
N23 C68 1.351(4) .
N23 C65 1.437(4) .
N23 H23A 0.8800 .
N31 C103 1.3394(10) .
N31 C99 1.3404(10) .
N32 C104 1.340(4) .
N32 C105 1.387(4) .
N32 H32A 0.8800 .
N33 C98 1.332(4) .
N33 C95 1.426(3) .
N33 H33B 0.8800 .
N41 C133 1.3406(10) .
N41 C129 1.3408(10) .
N42 C134 1.338(4) .
N42 C135 1.409(4) .
N42 H42B 0.8800 .
N43 C128 1.347(4) .
N43 C125 1.414(4) .
N43 H43A 0.8800 .
N51 C163 1.3398(10) .
N51 C159 1.3405(10) .
N52 C164 1.327(4) .
N52 C165 1.399(4) .
N52 H52A 0.8800 .
N53 C158 1.358(4) .
N53 C155 1.434(4) .
N53 H53A 0.8800 .
C1 C2 1.498(4) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 H4A 0.9500 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.511(4) .
C9 C10 1.3800(10) .
C10 C11 1.3801(10) .
C10 H10A 0.9500 .
C11 C12 1.3801(10) .
C11 H11A 0.9500 .
C12 C13 1.3806(10) .
C12 H12A 0.9500 .
C13 C14 1.519(4) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C16 H16A 0.9500 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 C21 1.553(6) .
C19 C20 1.3900 .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C31 C32 1.468(7) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 H34A 0.9500 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C38 C39 1.499(4) .
C39 C40 1.3795(10) .
C40 C41 1.3792(10) .
C40 H40A 0.9500 .
C41 C42 1.3783(10) .
C41 H41A 0.9500 .
C42 C43 1.3796(10) .
C42 H42A 0.9500 .
C43 C44 1.497(4) .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C46 H46A 0.9500 .
C47 C48 1.3900 .
C47 H47A 0.9500 .
C48 C49 1.3900 .
C48 C51 1.486(6) .
C49 C50 1.3900 .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C61 C62 1.473(8) .
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C63 H63A 0.9500 .
C64 C65 1.3900 .
C64 H64A 0.9500 .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 H66A 0.9500 .
C67 H67A 0.9500 .
C68 C69 1.493(4) .
C69 C70 1.3792(10) .
C70 C71 1.3798(10) .
C70 H70A 0.9500 .
C71 C72 1.3804(10) .
C71 H71A 0.9500 .
C72 C73 1.3793(10) .
C72 H72A 0.9500 .
C73 C74 1.509(4) .
C75 C76 1.3900 .
C75 C80 1.3900 .
C76 C77 1.3900 .
C76 H76A 0.9500 .
C77 C78 1.3900 .
C77 H77A 0.9500 .
C78 C79 1.3900 .
C78 C81 1.492(7) .
C79 C80 1.3900 .
C79 H79A 0.9500 .
C80 H80A 0.9500 .
C91 C92 1.490(6) .
C92 C93 1.3900 .
C92 C97 1.3900 .
C93 C94 1.3900 .
C93 H93A 0.9500 .
C94 C95 1.3900 .
C94 H94A 0.9500 .
C95 C96 1.3900 .
C96 C97 1.3900 .
C96 H96A 0.9500 .
C97 H97A 0.9500 .
C98 C99 1.511(4) .
C99 C100 1.3800(10) .
C100 C101 1.3804(10) .
C100 H10B 0.9500 .
C101 C102 1.3791(10) .
C101 H10C 0.9500 .
C102 C103 1.3797(10) .
C102 H10D 0.9500 .
C103 C104 1.496(4) .
C105 C106 1.3900 .
C105 C110 1.3900 .
C106 C107 1.3900 .
C106 H10E 0.9500 .
C107 C108 1.3900 .
C107 H10F 0.9500 .
C108 C109 1.3900 .
C108 C111 1.522(4) .
C109 C110 1.3900 .
C109 H10G 0.9500 .
C110 H11B 0.9500 .
C121 C122 1.464(7) .
C122 C123 1.3900 .
C122 C127 1.3900 .
C123 C124 1.3900 .
C123 H12B 0.9500 .
C124 C125 1.3900 .
C124 H12C 0.9500 .
C125 C126 1.3900 .
C126 C127 1.3900 .
C126 H12D 0.9500 .
C127 H12E 0.9500 .
C128 C129 1.508(4) .
C129 C130 1.3801(10) .
C130 C131 1.3802(10) .
C130 H13A 0.9500 .
C131 C132 1.3800(10) .
C131 H13B 0.9500 .
C132 C133 1.3800(10) .
C132 H13C 0.9500 .
C133 C134 1.503(4) .
C135 C136 1.3900 .
C135 C140 1.3900 .
C136 C137 1.3900 .
C136 H13D 0.9500 .
C137 C138 1.3900 .
C137 H13E 0.9500 .
C138 C139 1.3900 .
C138 C141 1.536(7) .
C139 C140 1.3900 .
C139 H13F 0.9500 .
C140 H14A 0.9500 .
C151 C152 1.472(7) .
C152 C153 1.3900 .
C152 C157 1.3900 .
C153 C154 1.3900 .
C153 H15A 0.9500 .
C154 C155 1.3900 .
C154 H15B 0.9500 .
C155 C156 1.3900 .
C156 C157 1.3900 .
C156 H15C 0.9500 .
C157 H15D 0.9500 .
C158 C159 1.508(4) .
C159 C160 1.3808(10) .
C160 C161 1.3803(10) .
C160 H16B 0.9500 .
C161 C162 1.3811(10) .
C161 H16C 0.9500 .
C162 C163 1.3807(10) .
C162 H16D 0.9500 .
C163 C164 1.515(4) .
C165 C166 1.3900 .
C165 C170 1.3900 .
C166 C167 1.3900 .
C166 H16E 0.9500 .
C167 C168 1.3900 .
C167 H16F 0.9500 .
C168 C169 1.3900 .
C168 C171 1.504(7) .
C169 C170 1.3900 .
C169 H16G 0.9500 .
C170 H17B 0.9500 .
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 -0.002 -0.007 -0.003 13731 3784 ' '
