#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180166 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/62/7106272.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_7106272
loop_
_publ_author_name
'Weigang Lu'
'Daqiang Yuan'
'Andrey A. Yakovenko'
'Hong-Cai Zhou'
_publ_section_title
;
 Surface functionalization of metal–organic polyhedron for
 homogeneous cyclopropanation catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              4968
_journal_paper_doi               10.1039/c1cc00030f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C108 H64 Cu4 O26, 2(C5 H11 N O)'
_chemical_formula_sum            'C118 H86 Cu4 N2 O28'
_chemical_formula_weight         2234.05
_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                110.385(4)
_cell_angle_beta                 103.907(4)
_cell_angle_gamma                108.850(3)
_cell_formula_units_Z            1
_cell_length_a                   14.852(3)
_cell_length_b                   16.673(3)
_cell_length_c                   17.458(6)
_cell_measurement_reflns_used    2346
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.6666
_cell_measurement_theta_min      2.2308
_cell_volume                     3518.5(16)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1716
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27594
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         13625
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0710
_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)+(0.0300P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                5835
_reflns_number_total             13625
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc00030f.txt
_cod_data_source_block           MOP2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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        3518.6(15)
_cod_database_code               7106272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.33064(5) 0.47710(4) 1.34482(4) 0.0290(2) Uani 1 1 d . . .
Cu2 Cu -0.40413(5) 0.30515(4) 1.21315(4) 0.0300(2) Uani 1 1 d . . .
O1 O -0.4733(3) 0.4601(2) 1.3068(2) 0.0303(9) Uani 1 1 d . C .
O2 O -0.5376(3) 0.3093(2) 1.2026(2) 0.0368(10) Uani 1 1 d . . .
O3 O -0.8010(3) -0.4724(3) 0.6373(2) 0.0428(11) Uani 1 1 d . . .
O4 O -0.7414(3) -0.3293(3) 0.7557(2) 0.0410(10) Uani 1 1 d . . .
O5 O -1.3698(3) -0.0194(3) 0.8060(3) 0.0686(14) Uani 1 1 d . C .
O6 O -1.3345(4) -0.0236(4) 0.6889(3) 0.0882(18) Uani 1 1 d . C .
O7 O -0.3170(3) 0.5203(3) 1.2555(2) 0.0416(10) Uani 1 1 d . C .
O8 O -0.3903(3) 0.3721(3) 1.1414(2) 0.0436(11) Uani 1 1 d . . .
O9 O -0.6454(3) -0.4103(2) 0.5832(2) 0.0325(9) Uani 1 1 d . . .
O10 O -0.5943(3) -0.2648(2) 0.6945(2) 0.0356(10) Uani 1 1 d . . .
C1 C -0.5466(4) 0.3836(4) 1.2428(3) 0.0289(14) Uani 1 1 d . C .
C2 C -0.6508(2) 0.3792(2) 1.2107(2) 0.0280(13) Uani 1 1 d G . .
C3 C -0.7309(3) 0.29618(19) 1.1378(2) 0.0312(14) Uani 1 1 d G C .
H3A H -0.7190 0.2426 1.1106 0.037 Uiso 1 1 calc R . .
C4 C -0.8285(2) 0.2915(2) 1.1049(2) 0.0350(14) Uani 1 1 d G C .
C5 C -0.8459(2) 0.3700(3) 1.1448(3) 0.059(2) Uani 1 1 d G C .
H5A H -0.9125 0.3668 1.1222 0.071 Uiso 1 1 calc R . .
C6 C -0.7657(3) 0.4530(2) 1.2176(3) 0.063(2) Uani 1 1 d G C .
H6A H -0.7776 0.5066 1.2448 0.075 Uiso 1 1 calc R . .
C7 C -0.6682(2) 0.45766(19) 1.2505(2) 0.0443(16) Uani 1 1 d G C .
H7A H -0.6134 0.5144 1.3003 0.053 Uiso 1 1 calc R . .
C8 C -0.9123(4) 0.2025(4) 1.0324(4) 0.0427(16) Uani 1 1 d . . .
C9 C -0.9790(5) 0.1265(4) 0.9744(4) 0.0480(17) Uani 1 1 d . C .
C10 C -1.0581(3) 0.03322(19) 0.9081(2) 0.0457(16) Uani 1 1 d G . .
C11 C -1.1620(3) 0.0137(2) 0.8835(2) 0.0457(17) Uani 1 1 d G C .
H11A H -1.1808 0.0624 0.9107 0.055 Uiso 1 1 calc R . .
C12 C -1.2385(2) -0.0770(3) 0.8191(3) 0.0450(16) Uani 1 1 d G C .
C13 C -1.2110(2) -0.14817(19) 0.7794(2) 0.0413(15) Uani 1 1 d G C .
H13A H -1.2633 -0.2102 0.7354 0.050 Uiso 1 1 calc R . .
C14 C -1.1071(3) -0.1287(2) 0.8040(2) 0.0407(15) Uani 1 1 d G C .
C15 C -1.0306(2) -0.0380(3) 0.8684(3) 0.0426(16) Uani 1 1 d G C .
H15A H -0.9596 -0.0246 0.8852 0.051 Uiso 1 1 calc R . .
C16 C -1.0786(5) -0.2023(5) 0.7646(4) 0.0503(17) Uani 1 1 d . . .
C17 C -1.0587(4) -0.2674(5) 0.7302(5) 0.0533(18) Uani 1 1 d . C .
C18 C -1.0400(3) -0.3466(3) 0.6861(3) 0.0470(17) Uani 1 1 d G . .
C19 C -0.9395(3) -0.3372(2) 0.7090(2) 0.0414(15) Uani 1 1 d G C .
H19A H -0.8831 -0.2785 0.7548 0.050 Uiso 1 1 calc R . .
C20 C -0.9214(2) -0.4138(3) 0.6648(3) 0.0414(15) Uani 1 1 d G C .
C21 C -1.0039(3) -0.4998(2) 0.5977(2) 0.0493(17) Uani 1 1 d G C .
H21A H -0.9915 -0.5521 0.5675 0.059 Uiso 1 1 calc R . .
C22 C -1.1044(3) -0.5091(2) 0.5748(2) 0.060(2) Uani 1 1 d G C .
H22A H -1.1608 -0.5678 0.5290 0.072 Uiso 1 1 calc R . .
C23 C -1.1224(2) -0.4325(3) 0.6190(3) 0.0542(18) Uani 1 1 d G C .
H23A H -1.1911 -0.4389 0.6034 0.065 Uiso 1 1 calc R . .
C24 C -0.8128(4) -0.4044(5) 0.6875(4) 0.0368(15) Uani 1 1 d . . .
C25 C -1.3514(4) -0.1016(4) 0.7931(4) 0.0593(19) Uani 1 1 d . . .
H25A H -1.3901 -0.1501 0.7297 0.071 Uiso 1 1 calc R C .
H25B H -1.3780 -0.1300 0.8291 0.071 Uiso 1 1 calc R . .
C26 C -1.3584(6) 0.0131(6) 0.7473(6) 0.075(3) Uani 1 1 d . . .
C27 C -1.3746(6) 0.1001(5) 0.7682(5) 0.106(3) Uani 1 1 d . C .
H27A H -1.3648 0.1231 0.7248 0.159 Uiso 1 1 calc R . .
H27B H -1.3244 0.1500 0.8282 0.159 Uiso 1 1 calc R . .
H27C H -1.4451 0.0850 0.7654 0.159 Uiso 1 1 calc R . .
C28 C -0.3517(4) 0.4626(4) 1.1741(4) 0.0369(15) Uani 1 1 d . C .
C29 C -0.3509(3) 0.5019(3) 1.1093(2) 0.0389(15) Uani 1 1 d G . .
C30 C -0.3056(3) 0.6002(2) 1.13918(17) 0.0478(17) Uani 1 1 d G C .
H30A H -0.2729 0.6427 1.2013 0.057 Uiso 1 1 calc R . .
C31 C -0.3079(3) 0.63616(18) 1.0783(2) 0.061(2) Uani 1 1 d G C .
H31A H -0.2769 0.7033 1.0987 0.074 Uiso 1 1 calc R . .
C32 C -0.3557(3) 0.5739(3) 0.9874(2) 0.0543(19) Uani 1 1 d G C .
H32A H -0.3573 0.5985 0.9458 0.065 Uiso 1 1 calc R . .
C33 C -0.4011(3) 0.4756(2) 0.95752(17) 0.0368(15) Uani 1 1 d G C .
C34 C -0.3987(3) 0.43965(18) 1.0184(2) 0.0365(15) Uani 1 1 d G C .
H34A H -0.4297 0.3725 0.9980 0.044 Uiso 1 1 calc R . .
C35 C -0.4532(5) 0.4090(4) 0.8637(4) 0.0424(16) Uani 1 1 d . . .
C36 C -0.4971(4) 0.3525(4) 0.7870(4) 0.0383(15) Uani 1 1 d . A .
C43 C -0.6065(5) 0.0215(4) 0.5664(4) 0.0498(17) Uani 1 1 d . . .
C44 C -0.6099(5) -0.0541(4) 0.5479(4) 0.0463(17) Uani 1 1 d . A .
C45 C -0.6189(3) -0.15015(18) 0.5193(2) 0.0403(15) Uani 1 1 d G . .
C46 C -0.6117(3) -0.1879(2) 0.57881(17) 0.0371(15) Uani 1 1 d G A .
H46A H -0.5994 -0.1503 0.6389 0.045 Uiso 1 1 calc R . .
C47 C -0.6225(3) -0.2807(2) 0.5504(2) 0.0292(13) Uani 1 1 d G A .
C48 C -0.6405(3) -0.33572(18) 0.4625(2) 0.0366(15) Uani 1 1 d G A .
H48A H -0.6478 -0.3991 0.4431 0.044 Uiso 1 1 calc R . .
C49 C -0.6477(3) -0.2980(2) 0.40300(17) 0.0496(18) Uani 1 1 d G A .
H49A H -0.6599 -0.3356 0.3429 0.060 Uiso 1 1 calc R . .
C50 C -0.6369(3) -0.2052(2) 0.4314(2) 0.0512(18) Uani 1 1 d G A .
H50A H -0.6418 -0.1794 0.3908 0.061 Uiso 1 1 calc R . .
C51 C -0.6196(4) -0.3213(4) 0.6146(4) 0.0299(14) Uani 1 1 d . . .
C37 C -0.5468(8) 0.2774(8) 0.6929(5) 0.0391(8) Uani 0.50 1 d PGD A 1
C38 C -0.5665(7) 0.3046(6) 0.6263(7) 0.0391(8) Uani 0.50 1 d PGD A 1
H38A H -0.5557 0.3684 0.6413 0.047 Uiso 0.50 1 calc PR A 1
C39 C -0.6019(5) 0.2384(7) 0.5377(6) 0.0391(8) Uani 0.50 1 d PGD A 1
C40 C -0.6177(7) 0.1450(6) 0.5157(5) 0.0391(8) Uani 0.50 1 d PGD A 1
H40A H -0.6419 0.0997 0.4551 0.047 Uiso 0.50 1 calc PR A 1
C41 C -0.5980(9) 0.1178(7) 0.5823(7) 0.0391(8) Uani 0.50 1 d PGD A 1
C42 C -0.5626(9) 0.1840(9) 0.6709(6) 0.0391(8) Uani 0.50 1 d PGD A 1
H42A H -0.5491 0.1654 0.7164 0.047 Uiso 0.50 1 calc PR A 1
O11 O -0.5524(4) 0.3626(3) 0.4974(4) 0.0422(9) Uani 0.50 1 d PD . 1
O12 O -0.6531(4) 0.3755(4) 0.3941(4) 0.0422(9) Uani 0.50 1 d PD B 1
C52 C -0.6246(6) 0.2639(4) 0.4626(5) 0.0422(9) Uani 0.50 1 d PD A 1
H52A H -0.6153 0.2225 0.4117 0.051 Uiso 0.50 1 calc PR A 1
H52B H -0.6968 0.2554 0.4422 0.051 Uiso 0.50 1 calc PR A 1
C53 C -0.5723(4) 0.4151(3) 0.4581(3) 0.0422(9) Uani 0.50 1 d PD . 1
C54 C -0.4938(7) 0.5168(4) 0.4965(7) 0.0422(9) Uani 0.50 1 d PD . 1
H54A H -0.5178 0.5456 0.4623 0.063 Uiso 0.50 1 d PR . 1
H54B H -0.4845 0.5512 0.5571 0.063 Uiso 0.50 1 d PR . 1
H54C H -0.4290 0.5188 0.4949 0.063 Uiso 0.50 1 d PR . 1
C37' C -0.5446(8) 0.2808(8) 0.6976(5) 0.0391(8) Uani 0.50 1 d PGD A 2
C38' C -0.5904(7) 0.2956(6) 0.6277(7) 0.0391(8) Uani 0.50 1 d PGD A 2
H38B H -0.5882 0.3564 0.6391 0.047 Uiso 0.50 1 calc PR A 2
C39' C -0.6394(4) 0.2215(7) 0.5411(6) 0.0391(8) Uani 0.50 1 d PGD A 2
C40' C -0.6426(7) 0.1325(6) 0.5244(5) 0.0391(8) Uani 0.50 1 d PGD A 2
H40B H -0.6761 0.0819 0.4652 0.047 Uiso 0.50 1 calc PR A 2
C41' C -0.5969(9) 0.1178(7) 0.5943(7) 0.0391(8) Uani 0.50 1 d PGD A 2
C42' C -0.5479(8) 0.1919(9) 0.6809(6) 0.0391(8) Uani 0.50 1 d PGD A 2
H42B H -0.5166 0.1818 0.7287 0.047 Uiso 0.50 1 calc PR A 2
O11' O -0.7898(4) 0.2290(4) 0.4608(4) 0.0422(9) Uani 0.50 1 d PD A 2
O12' O -0.7258(7) 0.3820(4) 0.5449(8) 0.0422(9) Uani 0.50 1 d PD . 2
C52' C -0.6898(5) 0.2353(7) 0.4637(6) 0.0422(9) Uani 0.50 1 d PD A 2
H52C H -0.6456 0.2986 0.4710 0.051 Uiso 0.50 1 calc PR A 2
H52D H -0.6981 0.1854 0.4073 0.051 Uiso 0.50 1 calc PR A 2
C53' C -0.8014(5) 0.3057(4) 0.5078(4) 0.0422(9) Uani 0.50 1 d PD A 2
C54' C -0.9055(6) 0.2901(7) 0.5100(8) 0.0422(9) Uani 0.50 1 d PD A 2
H54D H -0.9027 0.3516 0.5464 0.063 Uiso 0.50 1 calc PR A 2
H54E H -0.9250 0.2470 0.5359 0.063 Uiso 0.50 1 calc PR A 2
H54F H -0.9571 0.2616 0.4493 0.063 Uiso 0.50 1 calc PR A 2
O1S O -0.2583(11) 0.6224(9) 1.4491(12) 0.095(2) Uani 0.50 1 d P C 1
N1S N -0.0924(8) 0.7380(8) 1.4957(7) 0.095(2) Uani 0.50 1 d PD C 1
C1S C -0.1671(13) 0.6758(11) 1.5028(11) 0.095(2) Uani 0.50 1 d P C 1
H1SA H -0.1485 0.6711 1.5565 0.114 Uiso 0.50 1 calc PR C 1
C2S C -0.1101(11) 0.7181(9) 1.3973(9) 0.095(2) Uani 0.50 1 d PD C 1
H2SA H -0.0445 0.7286 1.3888 0.114 Uiso 0.50 1 calc PR C 1
H2SB H -0.1621 0.6512 1.3552 0.114 Uiso 0.50 1 calc PR C 1
C3S C -0.1484(11) 0.7868(9) 1.3815(8) 0.095(2) Uani 0.50 1 d PD C 1
H3SA H -0.1620 0.7759 1.3201 0.143 Uiso 0.50 1 calc PR C 1
H3SB H -0.0956 0.8527 1.4228 0.143 Uiso 0.50 1 calc PR C 1
H3SC H -0.2125 0.7766 1.3915 0.143 Uiso 0.50 1 calc PR C 1
C4S C 0.0057(10) 0.8006(9) 1.5605(8) 0.095(2) Uani 0.50 1 d PD C 1
H4SA H 0.0008 0.8094 1.6167 0.114 Uiso 0.30 1 d PR C 1
H4SB H 0.0237 0.8611 1.5603 0.114 Uiso 0.30 1 d PR C 1
H4SC H 0.0258 0.8586 1.5526 0.114 Uiso 0.20 1 d PR C 1
H4SD H 0.0506 0.7738 1.5459 0.114 Uiso 0.20 1 d PR C 1
C5S C 0.0916(10) 0.7721(15) 1.5560(15) 0.095(2) Uani 0.30 1 d PD C 1
H5SA H 0.1044 0.7709 1.5032 0.143 Uiso 0.30 1 calc PR C 1
H5SB H 0.0714 0.7083 1.5523 0.143 Uiso 0.30 1 calc PR C 1
H5SC H 0.1550 0.8184 1.6095 0.143 Uiso 0.30 1 calc PR C 1
C5S' C 0.021(2) 0.827(2) 1.6562(7) 0.095(2) Uani 0.20 1 d PD C 1
H5SD H -0.0363 0.8395 1.6667 0.143 Uiso 0.20 1 calc PR C 1
H5SE H 0.0867 0.8843 1.6958 0.143 Uiso 0.20 1 calc PR C 1
H5SF H 0.0218 0.7739 1.6681 0.143 Uiso 0.20 1 calc PR C 1
O3S O -0.0029(6) 0.5222(7) 1.1990(6) 0.0717(16) Uani 0.50 1 d PD D 2
N3S N -0.1383(7) 0.3993(6) 1.0698(5) 0.0717(16) Uani 0.50 1 d PD D 2
C11S C -0.0973(7) 0.4827(7) 1.1483(6) 0.0717(16) Uani 0.50 1 d PD D 2
H11B H -0.1409 0.5106 1.1642 0.086 Uiso 0.50 1 calc PR D 2
C13S C -0.2338(9) 0.2229(6) 0.9883(7) 0.0717(16) Uani 0.50 1 d PD D 2
H13B H -0.2792 0.1671 0.9909 0.108 Uiso 0.50 1 calc PR D 2
H13C H -0.1680 0.2206 0.9912 0.108 Uiso 0.50 1 calc PR D 2
H13D H -0.2675 0.2225 0.9324 0.108 Uiso 0.50 1 calc PR D 2
C12S C -0.2132(9) 0.3131(7) 1.0659(7) 0.0717(16) Uani 0.50 1 d PD D 2
H12A H -0.2792 0.3173 1.0606 0.086 Uiso 0.50 1 calc PR D 2
H12B H -0.1860 0.3102 1.1220 0.086 Uiso 0.50 1 calc PR D 2
C15S C -0.1916(9) 0.4029(10) 0.9262(6) 0.0717(16) Uani 0.50 1 d PD D 2
H15B H -0.1717 0.4005 0.8761 0.108 Uiso 0.50 1 calc PR D 2
H15C H -0.1907 0.4650 0.9571 0.108 Uiso 0.50 1 calc PR D 2
H15D H -0.2615 0.3517 0.9039 0.108 Uiso 0.50 1 calc PR D 2
C14S C -0.1158(8) 0.3900(11) 0.9902(7) 0.0717(16) Uani 0.50 1 d PD D 2
H14A H -0.1192 0.3261 0.9596 0.086 Uiso 0.50 1 calc PR D 2
H14B H -0.0445 0.4387 1.0087 0.086 Uiso 0.50 1 calc PR D 2
O2S O -0.4708(3) 0.1620(2) 1.1093(3) 0.0693(14) 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
_geom_angle_publ_flag
O3 Cu1 O1 169.49(15) 2_457 . ?
O3 Cu1 O7 90.03(16) 2_457 . ?
O1 Cu1 O7 87.54(15) . . ?
O3 Cu1 O9 88.91(15) 2_457 2_457 ?
O1 Cu1 O9 91.65(14) . 2_457 ?
O7 Cu1 O9 169.65(14) . 2_457 ?
O3 Cu1 O1S 92.4(5) 2_457 . ?
O1 Cu1 O1S 97.9(5) . . ?
O7 Cu1 O1S 91.5(6) . . ?
O9 Cu1 O1S 98.8(5) 2_457 . ?
O3 Cu1 O12' 97.9(3) 2_457 2_467 ?
O1 Cu1 O12' 92.6(3) . 2_467 ?
O7 Cu1 O12' 96.4(4) . 2_467 ?
O9 Cu1 O12' 93.9(4) 2_457 2_467 ?
O1S Cu1 O12' 7.4(6) . 2_467 ?
O3 Cu1 Cu2 83.58(11) 2_457 . ?
O1 Cu1 Cu2 86.02(10) . . ?
O7 Cu1 Cu2 84.83(11) . . ?
O9 Cu1 Cu2 84.82(10) 2_457 . ?
O1S Cu1 Cu2 174.6(4) . . ?
O12' Cu1 Cu2 178.1(3) 2_467 . ?
O8 Cu2 O10 168.10(15) . 2_457 ?
O8 Cu2 O4 90.09(16) . 2_457 ?
O10 Cu2 O4 88.57(15) 2_457 2_457 ?
O8 Cu2 O2 88.12(16) . . ?
O10 Cu2 O2 90.65(15) 2_457 . ?
O4 Cu2 O2 167.62(15) 2_457 . ?
O8 Cu2 O2S 98.65(17) . . ?
O10 Cu2 O2S 93.26(16) 2_457 . ?
O4 Cu2 O2S 97.05(17) 2_457 . ?
O2 Cu2 O2S 95.33(16) . . ?
O8 Cu2 Cu1 84.02(11) . . ?
O10 Cu2 Cu1 84.08(10) 2_457 . ?
O4 Cu2 Cu1 85.36(11) 2_457 . ?
O2 Cu2 Cu1 82.27(10) . . ?
O2S Cu2 Cu1 176.38(12) . . ?
C1 O1 Cu1 121.7(3) . . ?
C1 O2 Cu2 124.5(3) . . ?
C24 O3 Cu1 124.2(4) . 2_457 ?
C24 O4 Cu2 120.7(4) . 2_457 ?
C26 O5 C25 115.0(6) . . ?
C28 O7 Cu1 122.1(4) . . ?
C28 O8 Cu2 123.2(4) . . ?
C51 O9 Cu1 121.2(3) . 2_457 ?
C51 O10 Cu2 123.5(3) . 2_457 ?
O1 C1 O2 124.2(5) . . ?
O1 C1 C2 119.0(4) . . ?
O2 C1 C2 116.8(4) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.0(3) . . ?
C7 C2 C1 120.9(3) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 120.8(3) . . ?
C3 C4 C8 119.1(3) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
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 . . ?
C9 C8 C4 176.4(6) . . ?
C8 C9 C10 176.9(6) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 120.2(4) . . ?
C15 C10 C9 119.8(4) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C25 121.5(3) . . ?
C13 C12 C25 118.5(3) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C16 119.8(3) . . ?
C13 C14 C16 120.2(3) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
C17 C16 C14 177.2(6) . . ?
C16 C17 C18 177.3(7) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 120.2(4) . . ?
C23 C18 C17 119.8(4) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C24 120.7(4) . . ?
C21 C20 C24 119.3(4) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
O3 C24 O4 125.8(5) . . ?
O3 C24 C20 117.1(5) . . ?
O4 C24 C20 117.2(5) . . ?
O5 C25 C12 112.1(4) . . ?
O5 C25 H25A 109.2 . . ?
C12 C25 H25A 109.2 . . ?
O5 C25 H25B 109.2 . . ?
C12 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O6 C26 O5 122.1(8) . . ?
O6 C26 C27 126.7(10) . . ?
O5 C26 C27 111.1(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C28 O8 125.4(5) . . ?
O7 C28 C29 118.3(5) . . ?
O8 C28 C29 116.3(5) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 120.4(3) . . ?
C34 C29 C28 119.6(3) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C35 118.5(3) . . ?
C32 C33 C35 121.4(3) . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C29 C34 H34A 120.0 . . ?
C36 C35 C33 178.4(6) . . ?
C35 C36 C37' 174.9(8) . . ?
C35 C36 C37 175.0(8) . . ?
C44 C43 C41' 176.6(8) . . ?
C44 C43 C41 173.8(8) . . ?
C43 C44 C45 176.4(7) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 C44 120.4(3) . . ?
C50 C45 C44 119.6(3) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C51 121.0(3) . . ?
C46 C47 C51 118.9(3) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
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 . . ?
O10 C51 O9 125.7(5) . . ?
O10 C51 C47 117.1(4) . . ?
O9 C51 C47 117.2(4) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 118.4(8) . . ?
C42 C37 C36 121.2(8) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C52 117.7(7) . . ?
C38 C39 C52 122.3(7) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 C43 124.2(7) . . ?
C42 C41 C43 115.7(7) . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
C53 O11 C52 120.6(4) . . ?
C52 O11 C54 155.4(6) . 2_466 ?
O11 C52 C39 106.6(5) . . ?
O11 C52 H52A 110.4 . . ?
C39 C52 H52A 110.4 . . ?
O11 C52 H52B 110.4 . . ?
C39 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C54 C53 O12 143.7(8) 2_466 . ?
C54 C53 O11 99.5(8) 2_466 . ?
O12 C53 O11 116.56(10) . . ?
O12 C53 C54 125.22(10) . . ?
O11 C53 C54 118.22(9) . . ?
C54 C54 C53 124(2) 2_466 2_466 ?
C53 C54 C53 160.9(8) 2_466 . ?
C54 C54 O11 167(3) 2_466 2_466 ?
C53 C54 O11 152.9(5) . 2_466 ?
C54 C54 H54A 144.6 2_466 . ?
C53 C54 H54A 89.2 2_466 . ?
C53 C54 H54A 109.5 . . ?
C54 C54 H54B 83.5 2_466 . ?
C53 C54 H54B 58.5 2_466 . ?
C53 C54 H54B 109.3 . . ?
O11 C54 H54B 83.4 2_466 . ?
H54A C54 H54B 109.5 . . ?
C54 C54 H54C 95.9 2_466 . ?
C53 C54 H54C 65.8 2_466 . ?
C53 C54 H54C 109.6 . . ?
O11 C54 H54C 87.1 2_466 . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C38' C37' C42' 120.0 . . ?
C38' C37' C36 122.3(8) . . ?
C42' C37' C36 117.6(8) . . ?
C37' C38' C39' 120.0 . . ?
C37' C38' H38B 120.0 . . ?
C39' C38' H38B 120.0 . . ?
C40' C39' C38' 120.0 . . ?
C40' C39' C52' 118.7(7) . . ?
C38' C39' C52' 121.3(7) . . ?
C41' C40' C39' 120.0 . . ?
C41' C40' H40B 120.0 . . ?
C39' C40' H40B 120.0 . . ?
C40' C41' C42' 120.0 . . ?
C40' C41' C43 113.6(7) . . ?
C42' C41' C43 126.4(7) . . ?
C41' C42' C37' 120.0 . . ?
C41' C42' H42B 120.0 . . ?
C37' C42' H42B 120.0 . . ?
C53' O11' C52' 122.1(6) . . ?
C53' O12' Cu1 138.0(5) . 2_467 ?
O11' C52' C39' 108.9(5) . . ?
O11' C52' H52C 109.9 . . ?
C39' C52' H52C 109.9 . . ?
O11' C52' H52D 109.9 . . ?
C39' C52' H52D 109.9 . . ?
H52C C52' H52D 108.3 . . ?
O12' C53' O11' 116.53(10) . . ?
O12' C53' C54' 125.18(10) . . ?
O11' C53' C54' 118.29(9) . . ?
C53' C54' H54D 109.5 . . ?
C53' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C1S O1S Cu1 131.1(16) . . ?
C1S N1S C4S 126.5(11) . . ?
C1S N1S C2S 114.0(11) . . ?
C4S N1S C2S 117.5(11) . . ?
O1S C1S N1S 129.0(17) . . ?
O1S C1S H1SA 115.5 . . ?
N1S C1S H1SA 115.5 . . ?
C3S C2S N1S 106.7(9) . . ?
C3S C2S H2SA 110.4 . . ?
N1S C2S H2SA 110.4 . . ?
C3S C2S H2SB 110.4 . . ?
N1S C2S H2SB 110.4 . . ?
H2SA C2S H2SB 108.6 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C4S C5S 117.7(9) . . ?
N1S C4S C5S' 117.6(9) . . ?
C5S C4S C5S' 101(2) . . ?
N1S C4S H4SA 106.4 . . ?
C5S C4S H4SA 107.8 . . ?
N1S C4S H4SB 108.1 . . ?
C5S C4S H4SB 109.3 . . ?
C5S' C4S H4SB 102.3 . . ?
H4SA C4S H4SB 107.2 . . ?
N1S C4S H4SC 105.9 . . ?
C5S C4S H4SC 104.4 . . ?
C5S' C4S H4SC 109.9 . . ?
H4SA C4S H4SC 115.1 . . ?
N1S C4S H4SD 106.9 . . ?
C5S' C4S H4SD 109.8 . . ?
H4SA C4S H4SD 115.8 . . ?
H4SB C4S H4SD 112.2 . . ?
H4SC C4S H4SD 106.0 . . ?
C4S C5S H5SA 109.5 . . ?
H4SD C5S H5SA 97.6 . . ?
C4S C5S H5SB 109.5 . . ?
H4SD C5S H5SB 102.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H4SD C5S H5SC 127.0 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C5S' H5SD 109.5 . . ?
H4SA C5S' H5SD 95.4 . . ?
C4S C5S' H5SE 109.5 . . ?
H4SA C5S' H5SE 126.9 . . ?
H5SD C5S' H5SE 109.5 . . ?
C4S C5S' H5SF 109.5 . . ?
H4SA C5S' H5SF 104.7 . . ?
H5SD C5S' H5SF 109.5 . . ?
H5SE C5S' H5SF 109.5 . . ?
C11S N3S C12S 116.0(7) . . ?
C11S N3S C14S 126.0(10) . . ?
C12S N3S C14S 118.0(7) . . ?
O3S C11S N3S 120.7(10) . . ?
O3S C11S H11B 119.7 . . ?
N3S C11S H11B 119.7 . . ?
C12S C13S H13B 109.5 . . ?
C12S C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C12S C13S H13D 109.5 . . ?
H13B C13S H13D 109.5 . . ?
H13C C13S H13D 109.5 . . ?
N3S C12S C13S 111.91(11) . . ?
N3S C12S H12A 109.2 . . ?
C13S C12S H12A 109.2 . . ?
N3S C12S H12B 109.2 . . ?
C13S C12S H12B 109.2 . . ?
H12A C12S H12B 107.9 . . ?
C14S C15S H15B 109.5 . . ?
C14S C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C14S C15S H15D 109.5 . . ?
H15B C15S H15D 109.5 . . ?
H15C C15S H15D 109.5 . . ?
N3S C14S C15S 111.67(11) . . ?
N3S C14S H14A 109.3 . . ?
C15S C14S H14A 109.3 . . ?
N3S C14S H14B 109.3 . . ?
C15S C14S H14B 109.3 . . ?
H14A C14S H14B 107.9 . . ?
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 O3 1.936(4) 2_457 ?
Cu1 O1 1.952(3) . ?
Cu1 O7 1.957(4) . ?
Cu1 O9 1.971(3) 2_457 ?
Cu1 O1S 2.155(12) . ?
Cu1 O12' 2.174(7) 2_467 ?
Cu1 Cu2 2.6221(10) . ?
Cu2 O8 1.952(4) . ?
Cu2 O10 1.954(4) 2_457 ?
Cu2 O4 1.963(4) 2_457 ?
Cu2 O2 1.972(4) . ?
Cu2 O2S 2.135(4) . ?
O1 C1 1.259(5) . ?
O2 C1 1.262(6) . ?
O3 C24 1.263(6) . ?
O3 Cu1 1.936(4) 2_457 ?
O4 C24 1.267(6) . ?
O4 Cu2 1.963(4) 2_457 ?
O5 C26 1.335(9) . ?
O5 C25 1.435(7) . ?
O6 C26 1.192(9) . ?
O7 C28 1.259(6) . ?
O8 C28 1.270(6) . ?
O9 C51 1.270(5) . ?
O9 Cu1 1.970(3) 2_457 ?
O10 C51 1.257(5) . ?
O10 Cu2 1.954(4) 2_457 ?
C1 C2 1.481(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C8 1.447(6) . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.193(7) . ?
C9 C10 1.432(6) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 C25 1.499(6) . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 C16 1.431(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.209(8) . ?
C17 C18 1.431(8) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C21 1.3900 . ?
C20 C24 1.507(6) . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.481(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.494(6) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 C35 1.444(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.187(7) . ?
C36 C37' 1.410(10) . ?
C36 C37 1.483(10) . ?
C43 C44 1.167(7) . ?
C43 C41' 1.452(11) . ?
C43 C41 1.488(10) . ?
C44 C45 1.451(6) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9500 . ?
C47 C48 1.3900 . ?
C47 C51 1.496(6) . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 C40 1.3900 . ?
C39 C52 1.5100(11) . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42A 0.9500 . ?
O11 C53 1.3472(9) . ?
O11 C52 1.4408(11) . ?
O11 C54 1.859(9) 2_466 ?
O12 C53 1.2058(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.078(9) 2_466 ?
C53 C54 1.4960(9) . ?
C54 C54 0.594(11) 2_466 ?
C54 C53 1.077(9) 2_466 ?
C54 O11 1.859(9) 2_466 ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C37' C38' 1.3900 . ?
C37' C42' 1.3900 . ?
C38' C39' 1.3900 . ?
C38' H38B 0.9500 . ?
C39' C40' 1.3900 . ?
C39' C52' 1.5101(11) . ?
C40' C41' 1.3900 . ?
C40' H40B 0.9500 . ?
C41' C42' 1.3900 . ?
C42' H42B 0.9500 . ?
O11' C53' 1.3474(9) . ?
O11' C52' 1.4415(11) . ?
O12' C53' 1.2058(9) . ?
O12' Cu1 2.174(7) 2_467 ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C53' C54' 1.4959(9) . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
O1S C1S 1.239(19) . ?
N1S C1S 1.316(19) . ?
N1S C4S 1.376(13) . ?
N1S C2S 1.569(17) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.5100(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S C5S 1.5100(11) . ?
C4S C5S' 1.5101(12) . ?
C4S H4SA 0.9648 . ?
C4S H4SB 0.9564 . ?
C4S H4SC 0.9825 . ?
C4S H4SD 0.9521 . ?
C5S H4SD 0.6054 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C5S' H4SA 0.5947 . ?
C5S' H5SD 0.9800 . ?
C5S' H5SE 0.9800 . ?
C5S' H5SF 0.9800 . ?
O3S C11S 1.2594(11) . ?
N3S C11S 1.3807(11) . ?
N3S C12S 1.4735(11) . ?
N3S C14S 1.4751(11) . ?
C11S H11B 0.9500 . ?
C13S C12S 1.5082(11) . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C13S H13D 0.9800 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C15S C14S 1.5098(11) . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
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 -0.086 0.000 0.414 920 285 ' '
