#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/81/1508128.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_1508128
loop_
_publ_author_name
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Bridging-ligand-substitution strategy for the preparation of
 metal-organic polyhedra.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              893
_journal_page_last               898
_journal_paper_doi               10.1038/nchem.803
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C168 H84 Cu12 N12 O60'
_chemical_formula_sum            'C168 H84 Cu12 N12 O60'
_chemical_formula_weight         3992.95
_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                117.518(4)
_cell_angle_beta                 92.930(4)
_cell_angle_gamma                110.470(4)
_cell_formula_units_Z            1
_cell_length_a                   20.014(6)
_cell_length_b                   20.977(7)
_cell_length_c                   22.605(7)
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.22
_cell_volume                     7622(4)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_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  0.1313
_diffrn_reflns_av_sigmaI/netI    0.2555
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71813
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8054
_exptl_absorpt_correction_T_min  0.7803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         26907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0686
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                9540
_reflns_number_total             26907
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.803-s9.cif
_cod_data_source_block           str8
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7623(4)
_cod_database_code               1508128
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 0.65983(4) 0.47450(4) 0.37411(4) 0.0332(2) Uani 1 1 d .
Cu2 Cu 0.74934(4) 0.61663(4) 0.40514(4) 0.0321(2) Uani 1 1 d .
Cu3 Cu 0.63693(4) 1.00825(5) 0.21334(4) 0.0352(2) Uani 1 1 d .
Cu4 Cu 0.73610(4) 0.99906(4) 0.28384(4) 0.0337(2) Uani 1 1 d .
Cu5 Cu 1.18419(5) 0.78369(4) 0.10839(4) 0.0357(2) Uani 1 1 d .
Cu6 Cu 1.12800(5) 0.84063(4) 0.21001(4) 0.0360(2) Uani 1 1 d .
O1 O 0.5881(2) 0.4801(2) 0.3166(2) 0.0430(13) Uani 1 1 d .
O2 O 0.6648(2) 0.6028(3) 0.3448(2) 0.0441(13) Uani 1 1 d .
O3 O 0.5779(2) 0.8967(2) 0.1823(2) 0.0352(11) Uani 1 1 d .
O4 O 0.6649(2) 0.8895(2) 0.2447(2) 0.0386(12) Uani 1 1 d .
O5 O 0.6822(2) 0.9742(2) 0.1369(2) 0.0373(12) Uani 1 1 d .
O6 O 0.7691(2) 0.9666(3) 0.1996(2) 0.0443(13) Uani 1 1 d .
O7 O 1.0940(2) 0.7580(2) 0.0443(2) 0.0434(13) Uani 1 1 d .
O8 O 1.0570(2) 0.8274(2) 0.1365(2) 0.0337(11) Uani 1 1 d .
O9 O 1.1322(2) 0.6847(2) 0.1062(2) 0.0396(12) Uani 1 1 d .
O10 O 1.0710(2) 0.7296(2) 0.1829(2) 0.0410(12) Uani 1 1 d .
O11 O 0.7056(2) 0.4395(2) 0.2983(2) 0.0413(13) Uani 1 1 d .
O12 O 0.7806(2) 0.5603(3) 0.3242(2) 0.0496(14) Uani 1 1 d .
O13 O 0.6268(2) 0.5295(2) 0.4547(2) 0.0483(14) Uani 1 1 d .
O14 O 0.7060(2) 0.6521(2) 0.4827(2) 0.0447(13) Uani 1 1 d .
O15 O 0.7740(2) 1.1079(2) 0.8754(2) 0.0398(12) Uani 1 1 d .
O16 O 0.8083(2) 1.0571(2) 0.7775(2) 0.0365(12) Uani 1 1 d .
O17 O 0.7344(2) 1.1857(2) 0.8187(2) 0.0434(13) Uani 1 1 d .
O18 O 0.7920(2) 1.1530(2) 0.7320(2) 0.0423(13) Uani 1 1 d .
O19 O 0.6007(2) 1.0361(2) 0.2970(2) 0.0405(12) Uani 1 1 d .
O20 O 0.6890(2) 1.0303(2) 0.3592(2) 0.0358(12) Uani 1 1 d .
O21 O 0.7453(3) 0.4913(3) 0.4357(2) 0.0517(14) Uani 1 1 d .
O22 O 0.8223(2) 0.6114(2) 0.4604(2) 0.0468(13) Uani 1 1 d .
O23 O 1.2915(2) 0.8819(2) 0.7472(2) 0.0383(12) Uani 1 1 d .
O24 O 1.2043(2) 0.8897(2) 0.6858(2) 0.0367(12) Uani 1 1 d .
O25 O 0.6011(2) 0.3552(2) 0.3569(2) 0.0605(16) Uani 1 1 d .
O26 O 0.8170(3) 0.7357(3) 0.4244(3) 0.0767(17) Uani 1 1 d .
O27 O 0.5503(2) 1.0188(3) 0.1608(2) 0.0556(14) Uani 1 1 d .
O28 O 0.8233(3) 0.9865(3) 0.3357(2) 0.0660(16) Uani 1 1 d .
O29 O 1.2392(3) 0.7386(2) 0.0276(2) 0.0512(14) Uani 1 1 d .
O30 O 1.0712(3) 0.8913(3) 0.2875(2) 0.0612(15) Uani 1 1 d .
N1 N 0.4076(3) 0.5511(3) 0.1340(3) 0.0563(18) Uani 1 1 d .
H1A H 0.3632 0.5170 0.1067 0.068 Uiso 1 1 calc R
N2 N 0.8248(3) 0.7843(3) -0.0896(3) 0.0579(18) Uani 1 1 d .
H2A H 0.8084 0.7625 -0.1344 0.069 Uiso 1 1 calc R
N3 N 0.9034(3) 0.3717(3) 0.0856(3) 0.0418(15) Uani 1 1 d .
H3B H 0.8971 0.3238 0.0541 0.050 Uiso 1 1 calc R
N4 N 0.5845(3) 0.7407(3) 0.7475(3) 0.0376(15) Uani 1 1 d .
H4B H 0.5547 0.7207 0.7679 0.045 Uiso 1 1 calc R
N5 N 0.4978(3) 1.1157(3) 0.5741(3) 0.0547(17) Uani 1 1 d .
H5A H 0.4551 1.1180 0.5788 0.066 Uiso 1 1 calc R
N6 N 1.0342(3) 0.5366(3) 0.6104(3) 0.0488(17) Uani 1 1 d .
H6A H 1.0388 0.4995 0.6161 0.059 Uiso 1 1 calc R
C1 C 0.6074(4) 0.5405(4) 0.3119(3) 0.0355(18) Uani 1 1 d .
C2 C 0.5502(4) 0.5403(4) 0.2646(3) 0.0411(19) Uani 1 1 d .
C3 C 0.4824(4) 0.4771(4) 0.2299(3) 0.0384(18) Uani 1 1 d .
H3A H 0.4709 0.4337 0.2371 0.046 Uiso 1 1 calc R
C4 C 0.4306(4) 0.4740(4) 0.1851(4) 0.057(2) Uani 1 1 d .
H4A H 0.3838 0.4300 0.1622 0.068 Uiso 1 1 calc R
C5 C 0.4496(4) 0.5392(4) 0.1744(4) 0.053(2) Uani 1 1 d .
C6 C 0.5165(4) 0.6047(4) 0.2096(3) 0.0372(18) Uani 1 1 d .
C7 C 0.5687(4) 0.6063(4) 0.2555(3) 0.0387(18) Uani 1 1 d .
H7A H 0.6152 0.6506 0.2796 0.046 Uiso 1 1 calc R
C8 C 0.5165(4) 0.6614(4) 0.1912(4) 0.0444(19) Uani 1 1 d .
C9 C 0.4473(4) 0.6276(4) 0.1435(4) 0.048(2) Uani 1 1 d .
C10 C 0.4299(4) 0.6659(4) 0.1160(3) 0.0387(19) Uani 1 1 d .
H10A H 0.3838 0.6415 0.0836 0.046 Uiso 1 1 calc R
C11 C 0.4777(4) 0.7386(4) 0.1344(3) 0.0365(18) Uani 1 1 d .
H11A H 0.4648 0.7664 0.1158 0.044 Uiso 1 1 calc R
C12 C 0.5677(4) 0.7381(3) 0.2096(3) 0.0371(18) Uani 1 1 d .
H12A H 0.6145 0.7624 0.2408 0.044 Uiso 1 1 calc R
C13 C 0.5488(4) 0.7761(3) 0.1818(3) 0.0321(17) Uani 1 1 d .
C14 C 0.6020(4) 0.8610(4) 0.2055(3) 0.0369(18) Uani 1 1 d .
C15 C 0.7355(4) 0.9565(4) 0.1450(4) 0.0418(19) Uani 1 1 d .
C16 C 0.7616(4) 0.9148(4) 0.0775(3) 0.0349(17) Uani 1 1 d .
C17 C 0.7225(4) 0.8932(4) 0.0151(4) 0.056(2) Uani 1 1 d .
H17A H 0.6826 0.9072 0.0130 0.068 Uiso 1 1 calc R
C18 C 0.7399(4) 0.8510(4) -0.0456(4) 0.056(2) Uani 1 1 d .
H18A H 0.7147 0.8378 -0.0892 0.067 Uiso 1 1 calc R
C19 C 0.7966(4) 0.8295(4) -0.0385(3) 0.046(2) Uani 1 1 d .
C20 C 0.8377(4) 0.8529(4) 0.0249(3) 0.0428(19) Uani 1 1 d .
C21 C 0.8210(4) 0.8974(3) 0.0862(3) 0.0390(19) Uani 1 1 d .
H21A H 0.8484 0.9144 0.1304 0.047 Uiso 1 1 calc R
C22 C 0.8949(4) 0.8238(4) 0.0132(4) 0.0357(18) Uani 1 1 d .
C23 C 0.8828(4) 0.7798(4) -0.0578(4) 0.044(2) Uani 1 1 d .
C24 C 0.9239(4) 0.7393(4) -0.0880(4) 0.052(2) Uani 1 1 d .
H24A H 0.9144 0.7098 -0.1368 0.062 Uiso 1 1 calc R
C25 C 0.9792(4) 0.7420(4) -0.0466(4) 0.0417(19) Uani 1 1 d .
H25A H 1.0078 0.7139 -0.0673 0.050 Uiso 1 1 calc R
C26 C 0.9944(4) 0.7872(4) 0.0277(4) 0.0421(19) Uani 1 1 d .
C27 C 0.9470(4) 0.8239(3) 0.0543(4) 0.0382(19) Uani 1 1 d .
H27A H 0.9517 0.8495 0.1027 0.046 Uiso 1 1 calc R
C28 C 1.0501(4) 0.7894(4) 0.0716(4) 0.0365(18) Uani 1 1 d .
C29 C 1.0852(4) 0.6756(4) 0.1390(3) 0.0353(18) Uani 1 1 d .
C30 C 1.0426(3) 0.5932(3) 0.1270(3) 0.0299(16) Uani 1 1 d .
C31 C 1.0500(3) 0.5283(4) 0.0741(3) 0.0355(18) Uani 1 1 d .
H31A H 1.0852 0.5376 0.0490 0.043 Uiso 1 1 calc R
C32 C 1.0088(4) 0.4521(4) 0.0572(3) 0.0425(19) Uani 1 1 d .
H32A H 1.0149 0.4087 0.0216 0.051 Uiso 1 1 calc R
C33 C 0.9570(4) 0.4414(4) 0.0952(3) 0.0362(18) Uani 1 1 d .
C34 C 0.9495(4) 0.5065(4) 0.1506(3) 0.0337(17) Uani 1 1 d .
C35 C 0.9931(4) 0.5817(4) 0.1639(3) 0.0384(18) Uani 1 1 d .
H35A H 0.9883 0.6261 0.1995 0.046 Uiso 1 1 calc R
C36 C 0.8856(3) 0.4704(3) 0.1720(3) 0.0302(17) Uani 1 1 d .
C37 C 0.8615(4) 0.3880(4) 0.1323(3) 0.0342(18) Uani 1 1 d .
C38 C 0.8014(4) 0.3392(4) 0.1392(3) 0.050(2) Uani 1 1 d .
H38A H 0.7833 0.2834 0.1096 0.059 Uiso 1 1 calc R
C39 C 0.7655(3) 0.3703(4) 0.1899(3) 0.0318(17) Uani 1 1 d .
H39A H 0.7240 0.3365 0.1959 0.038 Uiso 1 1 calc R
C40 C 0.7935(4) 0.4548(4) 0.2321(3) 0.0307(17) Uani 1 1 d .
C41 C 0.8514(3) 0.5027(4) 0.2222(3) 0.0294(16) Uani 1 1 d .
H41A H 0.8686 0.5586 0.2498 0.035 Uiso 1 1 calc R
C42 C 0.7540(4) 0.4847(4) 0.2876(3) 0.0406(19) Uani 1 1 d .
C43 C 0.6553(4) 0.6040(4) 0.4941(3) 0.0336(17) Uani 1 1 d .
C44 C 0.6328(3) 0.6393(4) 0.5587(3) 0.0334(17) Uani 1 1 d .
C45 C 0.5806(4) 0.5893(4) 0.5740(3) 0.0411(19) Uani 1 1 d .
H45A H 0.5596 0.5340 0.5412 0.049 Uiso 1 1 calc R
C46 C 0.5565(3) 0.6150(4) 0.6350(3) 0.0377(18) Uani 1 1 d .
H46A H 0.5188 0.5796 0.6432 0.045 Uiso 1 1 calc R
C47 C 0.5930(4) 0.6980(4) 0.6835(3) 0.046(2) Uani 1 1 d .
C48 C 0.6481(3) 0.7486(3) 0.6681(3) 0.0325(17) Uani 1 1 d .
C49 C 0.6679(3) 0.7210(4) 0.6067(3) 0.0343(17) Uani 1 1 d .
H49A H 0.7041 0.7560 0.5971 0.041 Uiso 1 1 calc R
C50 C 0.6723(4) 0.8297(4) 0.7292(3) 0.0349(17) Uani 1 1 d .
C51 C 0.6293(4) 0.8194(4) 0.7753(3) 0.0340(17) Uani 1 1 d .
C52 C 0.6373(4) 0.8830(4) 0.8380(3) 0.0400(19) Uani 1 1 d .
H52A H 0.6108 0.8756 0.8697 0.048 Uiso 1 1 calc R
C53 C 0.6865(4) 0.9602(4) 0.8540(3) 0.0417(19) Uani 1 1 d .
H53A H 0.6928 1.0055 0.8964 0.050 Uiso 1 1 calc R
C54 C 0.7269(3) 0.9690(4) 0.8048(3) 0.0348(17) Uani 1 1 d .
C55 C 0.7188(3) 0.9037(3) 0.7417(3) 0.0297(16) Uani 1 1 d .
H55A H 0.7441 0.9099 0.7089 0.036 Uiso 1 1 calc R
C56 C 0.7710(4) 1.0515(4) 0.8210(4) 0.0372(18) Uani 1 1 d .
C57 C 0.7355(4) 1.1618(4) 0.7557(4) 0.046(2) Uani 1 1 d .
C58 C 0.6726(2) 1.1502(3) 0.7093(2) 0.0407(19) Uani 1 1 d G
C59 C 0.6130(3) 1.1601(3) 0.73468(17) 0.048(2) Uani 1 1 d G
H59A H 0.6133 1.1739 0.7811 0.058 Uiso 1 1 calc R
C60 C 0.5528(2) 1.1499(3) 0.6921(2) 0.049(2) Uani 1 1 d G
H60A H 0.5120 1.1566 0.7094 0.059 Uiso 1 1 calc R
C61 C 0.5523(2) 1.1297(3) 0.6242(2) 0.048(2) Uani 1 1 d G
C62 C 0.6120(3) 1.1197(3) 0.59882(17) 0.0402(19) Uani 1 1 d G
C63 C 0.6722(2) 1.1300(2) 0.6414(2) 0.0391(18) Uani 1 1 d G
H63A H 0.7130 1.1232 0.6241 0.047 Uiso 1 1 calc R
C64 C 0.5923(3) 1.0970(3) 0.52610(18) 0.0394(18) Uani 1 1 d G
C65 C 0.5234(3) 1.0971(3) 0.5145(2) 0.0414(19) Uani 1 1 d G
C66 C 0.4897(2) 1.0784(3) 0.4499(3) 0.054(2) Uani 1 1 d G
H66A H 0.4426 1.0785 0.4419 0.064 Uiso 1 1 calc R
C67 C 0.5248(3) 1.0596(2) 0.39675(18) 0.0425(19) Uani 1 1 d G
H67A H 0.5017 1.0469 0.3525 0.051 Uiso 1 1 calc R
C68 C 0.5936(3) 1.0595(2) 0.4083(2) 0.0364(18) Uani 1 1 d G
C69 C 0.62734(19) 1.0782(2) 0.4730(2) 0.0417(19) Uani 1 1 d G
H69A H 0.6744 1.0781 0.4809 0.050 Uiso 1 1 calc R
C70 C 0.6298(4) 1.0400(3) 0.3504(3) 0.0310(17) Uani 1 1 d .
C71 C 0.8057(4) 0.5485(4) 0.4630(3) 0.0370(18) Uani 1 1 d .
C72 C 0.8655(4) 0.5447(4) 0.5044(3) 0.0388(18) Uani 1 1 d .
C73 C 0.8496(4) 0.4736(4) 0.5026(4) 0.050(2) Uani 1 1 d .
H73A H 0.8021 0.4310 0.4786 0.060 Uiso 1 1 calc R
C74 C 0.9050(4) 0.4646(4) 0.5369(4) 0.058(2) Uani 1 1 d .
H74A H 0.8946 0.4156 0.5347 0.070 Uiso 1 1 calc R
C75 C 0.9767(4) 0.5302(4) 0.5749(4) 0.052(2) Uani 1 1 d .
C76 C 0.9869(4) 0.6044(4) 0.5772(3) 0.0419(19) Uani 1 1 d .
C77 C 0.9308(3) 0.6089(4) 0.5395(3) 0.0332(17) Uani 1 1 d .
H77A H 0.9394 0.6562 0.5391 0.040 Uiso 1 1 calc R
C78 C 1.06148(19) 0.6569(3) 0.6196(2) 0.0395(18) Uani 1 1 d G
C79 C 1.0860(2) 0.61180(19) 0.6368(2) 0.048(2) Uani 1 1 d G
C80 C 1.1576(3) 0.6447(3) 0.6762(2) 0.051(2) Uani 1 1 d G
H80A H 1.1744 0.6139 0.6880 0.061 Uiso 1 1 calc R
C81 C 1.20466(19) 0.7227(3) 0.6984(2) 0.0444(19) Uani 1 1 d G
H81A H 1.2536 0.7453 0.7253 0.053 Uiso 1 1 calc R
C82 C 1.1801(2) 0.76783(18) 0.6812(2) 0.0395(19) Uani 1 1 d G
C83 C 1.1085(3) 0.7349(3) 0.6418(2) 0.043(2) Uani 1 1 d G
H83A H 1.0918 0.7657 0.6301 0.051 Uiso 1 1 calc R
C84 C 1.2282(4) 0.8521(4) 0.7069(3) 0.0290(17) 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O11 Cu1 O13 169.26(18) . .
O11 Cu1 O1 89.85(18) . .
O13 Cu1 O1 89.93(19) . .
O11 Cu1 O21 88.8(2) . .
O13 Cu1 O21 89.2(2) . .
O1 Cu1 O21 167.90(19) . .
O11 Cu1 O25 93.65(16) . .
O13 Cu1 O25 96.90(16) . .
O1 Cu1 O25 102.09(19) . .
O21 Cu1 O25 89.99(19) . .
O11 Cu1 Cu2 84.62(13) . .
O13 Cu1 Cu2 84.64(13) . .
O1 Cu1 Cu2 87.60(13) . .
O21 Cu1 Cu2 80.30(13) . .
O25 Cu1 Cu2 170.16(14) . .
O12 Cu2 O22 89.0(2) . .
O12 Cu2 O14 168.63(18) . .
O22 Cu2 O14 89.8(2) . .
O12 Cu2 O2 89.4(2) . .
O22 Cu2 O2 169.97(19) . .
O14 Cu2 O2 89.8(2) . .
O12 Cu2 O26 95.73(19) . .
O22 Cu2 O26 96.9(2) . .
O14 Cu2 O26 95.64(18) . .
O2 Cu2 O26 93.07(19) . .
O12 Cu2 Cu1 83.78(13) . .
O22 Cu2 Cu1 88.41(13) . .
O14 Cu2 Cu1 84.88(13) . .
O2 Cu2 Cu1 81.58(13) . .
O26 Cu2 Cu1 174.63(15) . .
O5 Cu3 O23 90.62(17) . 2_776
O5 Cu3 O3 88.72(17) . .
O23 Cu3 O3 170.36(19) 2_776 .
O5 Cu3 O19 170.34(19) . .
O23 Cu3 O19 91.09(18) 2_776 .
O3 Cu3 O19 88.00(17) . .
O5 Cu3 O27 96.66(18) . .
O23 Cu3 O27 95.46(18) 2_776 .
O3 Cu3 O27 94.18(18) . .
O19 Cu3 O27 92.64(18) . .
O5 Cu3 Cu4 87.62(14) . .
O23 Cu3 Cu4 84.44(13) 2_776 .
O3 Cu3 Cu4 85.93(13) . .
O19 Cu3 Cu4 83.09(14) . .
O27 Cu3 Cu4 175.72(13) . .
O6 Cu4 O20 170.47(19) . .
O6 Cu4 O4 88.60(18) . .
O20 Cu4 O4 89.15(18) . .
O6 Cu4 O24 90.01(18) . 2_776
O20 Cu4 O24 90.71(17) . 2_776
O4 Cu4 O24 170.66(19) . 2_776
O6 Cu4 O28 92.09(19) . .
O20 Cu4 O28 97.32(18) . .
O4 Cu4 O28 94.54(18) . .
O24 Cu4 O28 94.74(19) 2_776 .
O6 Cu4 Cu3 83.14(14) . .
O20 Cu4 Cu3 87.44(13) . .
O4 Cu4 Cu3 84.63(14) . .
O24 Cu4 Cu3 86.03(13) 2_776 .
O28 Cu4 Cu3 175.17(13) . .
O9 Cu5 O17 90.08(18) . 2_776
O9 Cu5 O15 168.34(18) . 2_776
O17 Cu5 O15 89.93(18) 2_776 2_776
O9 Cu5 O7 88.88(18) . .
O17 Cu5 O7 171.94(18) 2_776 .
O15 Cu5 O7 89.48(18) 2_776 .
O9 Cu5 O29 96.83(17) . .
O17 Cu5 O29 92.86(18) 2_776 .
O15 Cu5 O29 94.81(17) 2_776 .
O7 Cu5 O29 95.20(17) . .
O9 Cu5 Cu6 83.76(13) . .
O17 Cu5 Cu6 83.08(13) 2_776 .
O15 Cu5 Cu6 84.67(13) 2_776 .
O7 Cu5 Cu6 88.86(13) . .
O29 Cu5 Cu6 175.90(13) . .
O18 Cu6 O16 89.82(18) 2_776 2_776
O18 Cu6 O10 90.12(18) 2_776 .
O16 Cu6 O10 169.58(18) 2_776 .
O18 Cu6 O8 168.50(18) 2_776 .
O16 Cu6 O8 88.15(17) 2_776 .
O10 Cu6 O8 89.85(18) . .
O18 Cu6 O30 100.09(19) 2_776 .
O16 Cu6 O30 93.58(18) 2_776 .
O10 Cu6 O30 96.69(17) . .
O8 Cu6 O30 91.33(18) . .
O18 Cu6 Cu5 87.41(13) 2_776 .
O16 Cu6 Cu5 84.54(13) 2_776 .
O10 Cu6 Cu5 85.05(12) . .
O8 Cu6 Cu5 81.14(13) . .
O30 Cu6 Cu5 172.28(13) . .
C1 O1 Cu1 117.8(5) . .
C1 O2 Cu2 124.4(4) . .
C14 O3 Cu3 120.3(4) . .
C14 O4 Cu4 122.8(4) . .
C15 O5 Cu3 117.5(4) . .
C15 O6 Cu4 123.1(5) . .
C28 O7 Cu5 117.1(5) . .
C28 O8 Cu6 127.3(4) . .
C29 O9 Cu5 123.3(4) . .
C29 O10 Cu6 121.0(4) . .
C42 O11 Cu1 123.6(4) . .
C42 O12 Cu2 123.3(4) . .
C43 O13 Cu1 123.7(4) . .
C43 O14 Cu2 123.1(4) . .
C56 O15 Cu5 121.2(4) . 2_776
C56 O16 Cu6 121.9(4) . 2_776
C57 O17 Cu5 125.1(5) . 2_776
C57 O18 Cu6 119.4(5) . 2_776
C70 O19 Cu3 124.3(4) . .
C70 O20 Cu4 119.7(4) . .
C71 O21 Cu1 127.5(4) . .
C71 O22 Cu2 118.5(4) . .
C84 O23 Cu3 123.6(4) . 2_776
C84 O24 Cu4 121.3(4) . 2_776
C5 N1 C9 109.1(6) . .
C5 N1 H1A 125.4 . .
C9 N1 H1A 125.4 . .
C23 N2 C19 108.8(6) . .
C23 N2 H2A 125.6 . .
C19 N2 H2A 125.6 . .
C37 N3 C33 110.5(5) . .
C37 N3 H3B 124.8 . .
C33 N3 H3B 124.8 . .
C47 N4 C51 109.5(5) . .
C47 N4 H4B 125.2 . .
C51 N4 H4B 125.2 . .
C61 N5 C65 106.5(5) . .
C61 N5 H5A 126.7 . .
C65 N5 H5A 126.7 . .
C75 N6 C79 106.6(5) . .
C75 N6 H6A 126.7 . .
C79 N6 H6A 126.7 . .
O1 C1 O2 128.2(7) . .
O1 C1 C2 115.4(6) . .
O2 C1 C2 116.2(6) . .
C3 C2 C7 120.0(6) . .
C3 C2 C1 121.3(6) . .
C7 C2 C1 118.7(6) . .
C2 C3 C4 122.7(6) . .
C2 C3 H3A 118.7 . .
C4 C3 H3A 118.7 . .
C3 C4 C5 117.6(7) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
N1 C5 C6 109.6(6) . .
N1 C5 C4 128.9(7) . .
C6 C5 C4 121.5(7) . .
C5 C6 C7 119.7(6) . .
C5 C6 C8 107.8(6) . .
C7 C6 C8 132.5(7) . .
C6 C7 C2 118.6(6) . .
C6 C7 H7A 120.7 . .
C2 C7 H7A 120.7 . .
C12 C8 C9 118.2(6) . .
C12 C8 C6 134.6(7) . .
C9 C8 C6 107.3(6) . .
C10 C9 N1 131.6(7) . .
C10 C9 C8 122.2(7) . .
N1 C9 C8 106.2(6) . .
C11 C10 C9 119.4(7) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C10 C11 C13 121.4(6) . .
C10 C11 H11A 119.3 . .
C13 C11 H11A 119.3 . .
C13 C12 C8 118.7(7) . .
C13 C12 H12A 120.7 . .
C8 C12 H12A 120.7 . .
C12 C13 C11 120.2(6) . .
C12 C13 C14 118.5(6) . .
C11 C13 C14 121.2(6) . .
O4 C14 O3 126.2(6) . .
O4 C14 C13 118.3(6) . .
O3 C14 C13 115.5(7) . .
O6 C15 O5 128.1(7) . .
O6 C15 C16 116.1(6) . .
O5 C15 C16 115.8(7) . .
C17 C16 C21 123.8(6) . .
C17 C16 C15 119.7(7) . .
C21 C16 C15 116.3(6) . .
C16 C17 C18 121.4(7) . .
C16 C17 H17A 119.3 . .
C18 C17 H17A 119.3 . .
C17 C18 C19 115.7(7) . .
C17 C18 H18A 122.1 . .
C19 C18 H18A 122.1 . .
C20 C19 C18 123.1(7) . .
C20 C19 N2 107.4(7) . .
C18 C19 N2 129.4(7) . .
C19 C20 C21 120.7(7) . .
C19 C20 C22 108.3(6) . .
C21 C20 C22 131.0(7) . .
C16 C21 C20 115.1(6) . .
C16 C21 H21A 122.5 . .
C20 C21 H21A 122.5 . .
C27 C22 C23 119.0(6) . .
C27 C22 C20 134.6(7) . .
C23 C22 C20 105.8(6) . .
C24 C23 N2 128.3(7) . .
C24 C23 C22 122.2(7) . .
N2 C23 C22 109.5(6) . .
C23 C24 C25 119.2(7) . .
C23 C24 H24A 120.4 . .
C25 C24 H24A 120.4 . .
C24 C25 C26 120.9(6) . .
C24 C25 H25A 119.5 . .
C26 C25 H25A 119.5 . .
C27 C26 C28 121.7(7) . .
C27 C26 C25 116.0(7) . .
C28 C26 C25 122.0(6) . .
C22 C27 C26 122.3(7) . .
C22 C27 H27A 118.9 . .
C26 C27 H27A 118.9 . .
O8 C28 O7 123.4(7) . .
O8 C28 C26 117.7(6) . .
O7 C28 C26 118.7(7) . .
O10 C29 O9 125.3(6) . .
O10 C29 C30 116.4(6) . .
O9 C29 C30 118.3(6) . .
C35 C30 C31 120.1(6) . .
C35 C30 C29 119.9(6) . .
C31 C30 C29 119.8(6) . .
C32 C31 C30 122.5(6) . .
C32 C31 H31A 118.7 . .
C30 C31 H31A 118.7 . .
C31 C32 C33 116.5(6) . .
C31 C32 H32A 121.8 . .
C33 C32 H32A 121.8 . .
N3 C33 C32 129.4(6) . .
N3 C33 C34 108.2(6) . .
C32 C33 C34 122.3(6) . .
C35 C34 C33 117.4(6) . .
C35 C34 C36 136.6(6) . .
C33 C34 C36 105.3(6) . .
C30 C35 C34 121.2(6) . .
C30 C35 H35A 119.4 . .
C34 C35 H35A 119.4 . .
C41 C36 C37 120.2(6) . .
C41 C36 C34 132.3(6) . .
C37 C36 C34 107.5(5) . .
C38 C37 N3 130.7(6) . .
C38 C37 C36 120.5(6) . .
N3 C37 C36 108.4(5) . .
C37 C38 C39 120.4(6) . .
C37 C38 H38A 119.8 . .
C39 C38 H38A 119.8 . .
C38 C39 C40 117.9(6) . .
C38 C39 H39A 121.1 . .
C40 C39 H39A 121.1 . .
C41 C40 C39 120.9(6) . .
C41 C40 C42 123.8(6) . .
C39 C40 C42 115.3(6) . .
C40 C41 C36 120.0(6) . .
C40 C41 H41A 120.0 . .
C36 C41 H41A 120.0 . .
O11 C42 O12 124.7(7) . .
O11 C42 C40 121.7(6) . .
O12 C42 C40 113.4(6) . .
O13 C43 O14 123.5(6) . .
O13 C43 C44 119.4(6) . .
O14 C43 C44 117.0(6) . .
C45 C44 C49 120.2(6) . .
C45 C44 C43 118.6(6) . .
C49 C44 C43 121.0(6) . .
C44 C45 C46 124.2(6) . .
C44 C45 H45A 117.9 . .
C46 C45 H45A 117.9 . .
C45 C46 C47 114.9(6) . .
C45 C46 H46A 122.5 . .
C47 C46 H46A 122.5 . .
N4 C47 C48 110.3(6) . .
N4 C47 C46 129.4(6) . .
C48 C47 C46 120.3(6) . .
C49 C48 C47 122.6(6) . .
C49 C48 C50 132.3(6) . .
C47 C48 C50 105.1(6) . .
C48 C49 C44 117.7(6) . .
C48 C49 H49A 121.2 . .
C44 C49 H49A 121.2 . .
C55 C50 C51 122.5(6) . .
C55 C50 C48 132.0(6) . .
C51 C50 C48 105.1(5) . .
C52 C51 N4 129.0(6) . .
C52 C51 C50 121.1(6) . .
N4 C51 C50 109.9(5) . .
C51 C52 C53 118.0(6) . .
C51 C52 H52A 121.0 . .
C53 C52 H52A 121.0 . .
C52 C53 C54 119.4(6) . .
C52 C53 H53A 120.3 . .
C54 C53 H53A 120.3 . .
C55 C54 C53 121.9(6) . .
C55 C54 C56 121.0(6) . .
C53 C54 C56 116.8(6) . .
C50 C55 C54 116.8(6) . .
C50 C55 H55A 121.6 . .
C54 C55 H55A 121.6 . .
O15 C56 O16 125.0(6) . .
O15 C56 C54 119.7(6) . .
O16 C56 C54 115.0(6) . .
O18 C57 O17 123.3(7) . .
O18 C57 C58 118.8(7) . .
O17 C57 C58 117.7(6) . .
C59 C58 C63 120.0 . .
C59 C58 C57 118.7(5) . .
C63 C58 C57 121.3(5) . .
C58 C59 C60 120.0 . .
C58 C59 H59A 120.0 . .
C60 C59 H59A 120.0 . .
C59 C60 C61 120.0 . .
C59 C60 H60A 120.0 . .
C61 C60 H60A 120.0 . .
N5 C61 C62 111.5(4) . .
N5 C61 C60 128.5(4) . .
C62 C61 C60 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 C64 105.4 . .
C63 C62 C64 134.6 . .
C62 C63 C58 120.0 . .
C62 C63 H63A 120.0 . .
C58 C63 H63A 120.0 . .
C65 C64 C69 120.0 . .
C65 C64 C62 106.1 . .
C69 C64 C62 133.9 . .
N5 C65 C64 110.4(4) . .
N5 C65 C66 129.6(4) . .
C64 C65 C66 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 H66A 120.0 . .
C65 C66 H66A 120.0 . .
C66 C67 C68 120.0 . .
C66 C67 H67A 120.0 . .
C68 C67 H67A 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 C70 118.4(4) . .
C69 C68 C70 121.6(5) . .
C68 C69 C64 120.0 . .
C68 C69 H69A 120.0 . .
C64 C69 H69A 120.0 . .
O19 C70 O20 125.3(6) . .
O19 C70 C68 117.1(6) . .
O20 C70 C68 117.5(6) . .
O21 C71 O22 125.2(7) . .
O21 C71 C72 117.6(6) . .
O22 C71 C72 117.2(6) . .
C77 C72 C73 123.4(7) . .
C77 C72 C71 119.3(6) . .
C73 C72 C71 117.3(6) . .
C72 C73 C74 120.1(7) . .
C72 C73 H73A 119.9 . .
C74 C73 H73A 119.9 . .
C73 C74 C75 119.8(7) . .
C73 C74 H74A 120.1 . .
C75 C74 H74A 120.1 . .
N6 C75 C74 131.0(7) . .
N6 C75 C76 112.8(7) . .
C74 C75 C76 116.2(7) . .
C77 C76 C78 136.2(6) . .
C77 C76 C75 121.5(7) . .
C78 C76 C75 102.2(6) . .
C72 C77 C76 118.8(6) . .
C72 C77 H77A 120.6 . .
C76 C77 H77A 120.6 . .
C79 C78 C83 120.0 . .
C79 C78 C76 105.5(4) . .
C83 C78 C76 134.5(4) . .
N6 C79 C78 112.9(4) . .
N6 C79 C80 127.1(4) . .
C78 C79 C80 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 H80A 120.0 . .
C81 C80 H80A 120.0 . .
C80 C81 C82 120.0 . .
C80 C81 H81A 120.0 . .
C82 C81 H81A 120.0 . .
C83 C82 C81 120.0 . .
C83 C82 C84 119.1(4) . .
C81 C82 C84 120.9(4) . .
C82 C83 C78 120.0 . .
C82 C83 H83A 120.0 . .
C78 C83 H83A 120.0 . .
O23 C84 O24 124.5(6) . .
O23 C84 C82 117.3(6) . .
O24 C84 C82 118.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.945(4) .
Cu1 O13 1.950(4) .
Cu1 O1 1.958(4) .
Cu1 O21 1.968(5) .
Cu1 O25 2.189(4) .
Cu1 Cu2 2.6064(13) .
Cu2 O12 1.942(4) .
Cu2 O22 1.938(4) .
Cu2 O14 1.944(4) .
Cu2 O2 1.965(4) .
Cu2 O26 2.198(4) .
Cu3 O5 1.947(4) .
Cu3 O23 1.955(4) 2_776
Cu3 O3 1.957(4) .
Cu3 O19 1.964(4) .
Cu3 O27 2.183(4) .
Cu3 Cu4 2.5972(13) .
Cu4 O6 1.942(4) .
Cu4 O20 1.946(4) .
Cu4 O4 1.949(4) .
Cu4 O24 1.957(4) 2_776
Cu4 O28 2.211(5) .
Cu5 O9 1.946(4) .
Cu5 O17 1.949(5) 2_776
Cu5 O15 1.967(4) 2_776
Cu5 O7 1.995(4) .
Cu5 O29 2.186(4) .
Cu5 Cu6 2.5762(12) .
Cu6 O18 1.943(5) 2_776
Cu6 O16 1.949(4) 2_776
Cu6 O10 1.963(4) .
Cu6 O8 1.978(4) .
Cu6 O30 2.195(4) .
O1 C1 1.245(6) .
O2 C1 1.243(7) .
O3 C14 1.288(7) .
O4 C14 1.264(7) .
O5 C15 1.278(7) .
O6 C15 1.263(8) .
O7 C28 1.292(7) .
O8 C28 1.276(7) .
O9 C29 1.244(7) .
O10 C29 1.251(7) .
O11 C42 1.220(7) .
O12 C42 1.279(7) .
O13 C43 1.264(7) .
O14 C43 1.291(7) .
O15 C56 1.230(7) .
O15 Cu5 1.967(4) 2_776
O16 C56 1.288(7) .
O16 Cu6 1.949(4) 2_776
O17 C57 1.278(8) .
O17 Cu5 1.949(5) 2_776
O18 C57 1.308(8) .
O18 Cu6 1.943(5) 2_776
O19 C70 1.268(7) .
O20 C70 1.293(7) .
O21 C71 1.228(7) .
O22 C71 1.274(7) .
O23 C84 1.275(7) .
O23 Cu3 1.954(4) 2_776
O24 C84 1.292(7) .
O24 Cu4 1.957(4) 2_776
N1 C5 1.372(8) .
N1 C9 1.422(8) .
N1 H1A 0.8800 .
N2 C23 1.388(8) .
N2 C19 1.408(8) .
N2 H2A 0.8800 .
N3 C37 1.376(7) .
N3 C33 1.386(7) .
N3 H3B 0.8800 .
N4 C47 1.365(7) .
N4 C51 1.369(7) .
N4 H4B 0.8800 .
N5 C61 1.378(6) .
N5 C65 1.399(6) .
N5 H5A 0.8800 .
N6 C75 1.298(8) .
N6 C79 1.356(6) .
N6 H6A 0.8800 .
C1 C2 1.525(9) .
C2 C3 1.373(8) .
C2 C7 1.417(8) .
C3 C4 1.374(8) .
C3 H3A 0.9500 .
C4 C5 1.423(9) .
C4 H4A 0.9500 .
C5 C6 1.381(8) .
C6 C7 1.416(8) .
C6 C8 1.430(8) .
C7 H7A 0.9500 .
C8 C12 1.412(8) .
C8 C9 1.428(9) .
C9 C10 1.339(8) .
C10 C11 1.328(8) .
C10 H10A 0.9500 .
C11 C13 1.439(8) .
C11 H11A 0.9500 .
C12 C13 1.350(8) .
C12 H12A 0.9500 .
C13 C14 1.526(8) .
C15 C16 1.591(9) .
C16 C17 1.363(9) .
C16 C21 1.391(8) .
C17 C18 1.389(8) .
C17 H17A 0.9500 .
C18 C19 1.386(9) .
C18 H18A 0.9500 .
C19 C20 1.384(8) .
C20 C21 1.405(8) .
C20 C22 1.459(8) .
C21 H21A 0.9500 .
C22 C27 1.360(8) .
C22 C23 1.387(8) .
C23 C24 1.368(8) .
C24 C25 1.380(8) .
C24 H24A 0.9500 .
C25 C26 1.445(8) .
C25 H25A 0.9500 .
C26 C27 1.412(8) .
C26 C28 1.427(9) .
C27 H27A 0.9500 .
C29 C30 1.517(8) .
C30 C35 1.356(8) .
C30 C31 1.402(8) .
C31 C32 1.364(8) .
C31 H31A 0.9500 .
C32 C33 1.403(8) .
C32 H32A 0.9500 .
C33 C34 1.428(8) .
C34 C35 1.383(8) .
C34 C36 1.470(8) .
C35 H35A 0.9500 .
C36 C41 1.383(7) .
C36 C37 1.401(8) .
C37 C38 1.351(8) .
C38 C39 1.405(8) .
C38 H38A 0.9500 .
C39 C40 1.432(8) .
C39 H39A 0.9500 .
C40 C41 1.350(8) .
C40 C42 1.523(8) .
C41 H41A 0.9500 .
C43 C44 1.479(8) .
C44 C45 1.384(8) .
C44 C49 1.403(8) .
C45 C46 1.409(8) .
C45 H45A 0.9500 .
C46 C47 1.426(8) .
C46 H46A 0.9500 .
C47 C48 1.423(8) .
C48 C49 1.376(7) .
C48 C50 1.491(8) .
C49 H49A 0.9500 .
C50 C55 1.383(8) .
C50 C51 1.429(8) .
C51 C52 1.378(8) .
C52 C53 1.425(8) .
C52 H52A 0.9500 .
C53 C54 1.448(8) .
C53 H53A 0.9500 .
C54 C55 1.398(8) .
C54 C56 1.492(8) .
C55 H55A 0.9500 .
C57 C58 1.468(8) .
C58 C59 1.3900 .
C58 C63 1.3900 .
C59 C60 1.3900 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 H60A 0.9500 .
C61 C62 1.3900 .
C62 C63 1.3900 .
C62 C64 1.471 .
C63 H63A 0.9500 .
C64 C65 1.3900 .
C64 C69 1.3900 .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 H66A 0.9500 .
C67 C68 1.3900 .
C67 H67A 0.9500 .
C68 C69 1.3900 .
C68 C70 1.487(7) .
C69 H69A 0.9500 .
C71 C72 1.527(9) .
C72 C77 1.352(8) .
C72 C73 1.392(8) .
C73 C74 1.436(9) .
C73 H73A 0.9500 .
C74 C75 1.446(9) .
C74 H74A 0.9500 .
C75 C76 1.472(8) .
C76 C77 1.430(8) .
C76 C78 1.446(7) .
C77 H77A 0.9500 .
C78 C79 1.3900 .
C78 C83 1.3900 .
C79 C80 1.3900 .
C80 C81 1.3900 .
C80 H80A 0.9500 .
C81 C82 1.3900 .
C81 H81A 0.9500 .
C82 C83 1.3900 .
C82 C84 1.481(7) .
C83 H83A 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 -0.010 -0.001 -0.008 4505 1729 ' '
