#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340436.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_4340436
loop_
_publ_author_name
'Ke, Yanxiong'
'Collins, David J.'
'Zhou, Hong-Cai'
_publ_section_title
;
 Synthesis and structure of cuboctahedral and anticuboctahedral cages
 containing 12 quadruply bonded dimolybdenum units.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4154
_journal_page_last               4156
_journal_paper_doi               10.1021/ic050460z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'Cu24 24(C12 H12 O4) 12(C5 H5 N) 12(C H3 O) (H2 O)'
_chemical_formula_sum            'C360 H386 Cu24 N12 O109'
_chemical_formula_weight         8149.77
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.4962(5)
_cell_length_b                   28.4962(5)
_cell_length_c                   42.1861(16)
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.24
_cell_volume                     34256.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            200545
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         0.86
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   sadas
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8396
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         16463
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          2.598
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                11608
_reflns_number_total             16463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050460zsi20050328_065938.cif
_cod_data_source_block           xamd368s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z 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      P4(2)/mnm
_cod_database_code               4340436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y, x, z'
'x+1/2, -y+1/2, z+1/2'
'-y, -x, z'
'-x, -y, -z'
'y-1/2, -x-1/2, -z-1/2'
'x, y, -z'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, -z-1/2'
'-y, -x, -z'
'-x-1/2, y-1/2, -z-1/2'
'y, x, -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 0.24209(2) 0.24209(2) 0.5000 0.0381(2) Uani 1 4 d S
Cu2 Cu 0.30724(2) 0.30724(2) 0.5000 0.0379(2) Uani 1 4 d S
Cu3 Cu 0.558268(17) 0.179512(15) 0.373941(12) 0.04128(16) Uani 1 1 d .
Cu4 Cu 0.547818(18) 0.258126(16) 0.405186(12) 0.04334(16) Uani 1 1 d .
Cu5 Cu 0.5000 0.5000 0.25090(2) 0.0385(2) Uani 1 4 d S
Cu6 Cu 0.5000 0.5000 0.31295(2) 0.0353(2) Uani 1 4 d S
O1 O 0.28072(10) 0.21269(10) 0.46733(7) 0.0505(7) Uani 1 1 d .
O2 O 0.33648(9) 0.26776(9) 0.46741(7) 0.0486(7) Uani 1 1 d .
O3 O 0.49163(9) 0.16952(10) 0.38419(7) 0.0500(7) Uani 1 1 d .
O4 O 0.48291(10) 0.23757(10) 0.41026(7) 0.0553(8) Uani 1 1 d .
O5 O 0.53190(11) 0.28576(9) 0.36412(7) 0.0542(8) Uani 1 1 d .
O6 O 0.53920(11) 0.21831(9) 0.33716(7) 0.0524(7) Uani 1 1 d .
O7 O 0.50042(10) 0.43141(9) 0.30812(6) 0.0464(7) Uani 1 1 d .
O8 O 0.50032(10) 0.43133(9) 0.25500(7) 0.0492(7) Uani 1 1 d .
O9 O 0.61449(11) 0.26672(10) 0.39560(8) 0.0583(8) Uani 1 1 d .
O10 O 0.62307(10) 0.20097(10) 0.36755(7) 0.0542(8) Uani 1 1 d .
O11 O 0.56451(12) 0.22226(11) 0.44271(7) 0.0578(8) Uani 1 1 d .
O12 O 0.57612(10) 0.15495(10) 0.41605(7) 0.0532(7) Uani 1 1 d .
C1 C 0.34596(14) 0.20209(14) 0.43346(10) 0.0445(9) Uani 1 1 d .
C2 C 0.32529(15) 0.16536(16) 0.41903(12) 0.0590(12) Uani 1 1 d .
H2 H 0.2944 0.1578 0.4240 0.071 Uiso 1 1 calc R
C3 C 0.34961(19) 0.13826(19) 0.39666(13) 0.0762(16) Uani 1 1 d .
C4 C 0.39660(15) 0.14940(17) 0.39103(12) 0.0610(13) Uani 1 1 d .
H4 H 0.4143 0.1309 0.3773 0.073 Uiso 1 1 calc R
C5 C 0.41700(14) 0.18759(14) 0.40562(9) 0.0436(9) Uani 1 1 d .
C6 C 0.39207(13) 0.21465(13) 0.42668(9) 0.0391(9) Uani 1 1 d .
H6 H 0.4057 0.2407 0.4362 0.047 Uiso 1 1 calc R
C7 C 0.31897(13) 0.23051(14) 0.45870(10) 0.0432(9) Uani 1 1 d .
C8 C 0.46832(14) 0.19884(13) 0.39986(9) 0.0432(9) Uani 1 1 d .
C9 C 0.3259(2) 0.0983(3) 0.3798(2) 0.134(4) Uani 1 1 d D
C9A C 0.3554(4) 0.0680(4) 0.3619(3) 0.271(10) Uani 1 1 d D
H9A1 H 0.3740 0.0862 0.3475 0.406 Uiso 1 1 calc R
H9A2 H 0.3364 0.0462 0.3502 0.406 Uiso 1 1 calc R
H9A3 H 0.3757 0.0510 0.3760 0.406 Uiso 1 1 calc R
C9B C 0.2965(7) 0.0708(6) 0.4017(4) 0.45(2) Uani 1 1 d D
H9B1 H 0.2766 0.0915 0.4135 0.680 Uiso 1 1 calc R
H9B2 H 0.3163 0.0536 0.4160 0.680 Uiso 1 1 calc R
H9B3 H 0.2776 0.0492 0.3898 0.680 Uiso 1 1 calc R
C9C C 0.2922(8) 0.1192(7) 0.3572(6) 0.85(6) Uani 1 1 d D
H9C1 H 0.2693 0.1373 0.3686 1.268 Uiso 1 1 calc R
H9C2 H 0.2767 0.0947 0.3456 1.268 Uiso 1 1 calc R
H9C3 H 0.3087 0.1392 0.3426 1.268 Uiso 1 1 calc R
C11 C 0.51902(14) 0.28666(13) 0.30939(10) 0.0454(10) Uani 1 1 d .
C12 C 0.51403(16) 0.26198(14) 0.28108(11) 0.0527(11) Uani 1 1 d .
H12 H 0.5177 0.2295 0.2812 0.063 Uiso 1 1 calc R
C13 C 0.50369(17) 0.28475(16) 0.25252(11) 0.0581(12) Uani 1 1 d .
C14 C 0.50013(16) 0.33404(15) 0.25354(10) 0.0514(10) Uani 1 1 d .
H14 H 0.4946 0.3503 0.2348 0.062 Uiso 1 1 calc R
C15 C 0.50460(13) 0.35921(14) 0.28149(10) 0.0430(9) Uani 1 1 d .
C16 C 0.51405(13) 0.33563(13) 0.30954(10) 0.0416(9) Uani 1 1 d .
H16 H 0.5171 0.3522 0.3284 0.050 Uiso 1 1 calc R
C17 C 0.53190(15) 0.26157(12) 0.33928(9) 0.0427(10) Uani 1 1 d .
C18 C 0.50170(14) 0.41223(14) 0.28130(9) 0.0400(9) Uani 1 1 d .
C19 C 0.4972(2) 0.25748(19) 0.22231(12) 0.0743(16) Uani 1 1 d .
C19A C 0.5231(7) 0.2794(4) 0.1954(2) 0.256(9) Uani 1 1 d .
H19A H 0.5559 0.2811 0.2005 0.384 Uiso 1 1 calc R
H19B H 0.5112 0.3104 0.1918 0.384 Uiso 1 1 calc R
H19C H 0.5189 0.2608 0.1767 0.384 Uiso 1 1 calc R
C19B C 0.4491(5) 0.2547(7) 0.2157(4) 0.407(17) Uani 1 1 d .
H19D H 0.4359 0.2857 0.2154 0.611 Uiso 1 1 calc R
H19E H 0.4339 0.2363 0.2317 0.611 Uiso 1 1 calc R
H19F H 0.4446 0.2402 0.1954 0.611 Uiso 1 1 calc R
C19C C 0.5152(3) 0.2100(3) 0.22235(16) 0.120(3) Uani 1 1 d .
H19G H 0.5481 0.2104 0.2273 0.181 Uiso 1 1 calc R
H19H H 0.5107 0.1962 0.2018 0.181 Uiso 1 1 calc R
H19I H 0.4988 0.1918 0.2380 0.181 Uiso 1 1 calc R
C31 C 0.57393(15) 0.17918(13) 0.44075(10) 0.0454(10) Uani 1 1 d .
C32 C 0.58693(15) 0.15588(14) 0.47175(10) 0.0472(10) Uani 1 1 d .
C33 C 0.60685(15) 0.11038(14) 0.47194(11) 0.0504(11) Uani 1 1 d .
H33 H 0.6129 0.0952 0.4528 0.060 Uiso 1 1 calc R
C34 C 0.6174(2) 0.0884(2) 0.5000 0.0552(16) Uani 1 2 d S
C35 C 0.57867(19) 0.17756(19) 0.5000 0.0426(13) Uani 1 2 d S
H35 H 0.5671 0.2081 0.5000 0.051 Uiso 1 2 calc SR
C36 C 0.6416(2) 0.0391(2) 0.5000 0.0649(18) Uani 1 2 d SD
C36A C 0.6140(8) 0.0055(5) 0.4780(5) 0.158(9) Uani 0.50 1 d PD
C36B C 0.6492(5) 0.0214(5) 0.5343(3) 0.087(4) Uani 0.50 1 d PD
C36C C 0.6886(4) 0.0446(4) 0.4830(4) 0.104(5) Uani 0.50 1 d PD
C41 C 0.68629(15) 0.25420(15) 0.37099(10) 0.0496(10) Uani 1 1 d .
C42 C 0.70197(16) 0.29803(16) 0.37945(14) 0.0493(14) Uani 1 2 d S
H42 H 0.6824 0.3176 0.3912 0.059 Uiso 1 2 calc SR
C43 C 0.71701(16) 0.22413(16) 0.35422(11) 0.0573(12) Uani 1 1 d .
H43 H 0.7069 0.1942 0.3487 0.069 Uiso 1 1 calc R
C44 C 0.76165(18) 0.23835(18) 0.34589(17) 0.0602(17) Uani 1 2 d S
C45 C 0.7949(2) 0.2051(2) 0.3278(2) 0.088(3) Uani 1 2 d SD
C45A C 0.7726(6) 0.1586(4) 0.3202(4) 0.135(9) Uani 0.50 1 d PD
C45B C 0.8378(4) 0.2000(5) 0.3497(4) 0.118(5) Uani 0.50 1 d PD
C45C C 0.8095(6) 0.2316(5) 0.2974(4) 0.146(9) Uani 0.50 1 d PD
N1 N 0.56857(12) 0.11437(9) 0.34980(8) 0.0520(9) Uani 1 1 d G
C62 C 0.55078(18) 0.07441(14) 0.36438(12) 0.135(3) Uani 1 1 d G
H62 H 0.5302 0.0772 0.3814 0.162 Uiso 1 1 calc R
C63 C 0.5638(3) 0.03020(10) 0.35356(18) 0.165(4) Uani 1 1 d G
H63 H 0.5519 0.0035 0.3633 0.198 Uiso 1 1 calc R
C64 C 0.5946(3) 0.02596(15) 0.32816(19) 0.302(12) Uani 1 1 d G
H64 H 0.6032 -0.0036 0.3209 0.363 Uiso 1 1 calc R
C65 C 0.6123(2) 0.0659(2) 0.31358(14) 0.184(6) Uani 1 1 d G
H65 H 0.6329 0.0631 0.2966 0.220 Uiso 1 1 calc R
C66 C 0.59936(16) 0.11013(17) 0.32440(10) 0.193(6) Uani 1 1 d G
H66 H 0.6113 0.1369 0.3146 0.232 Uiso 1 1 calc R
C72 C 0.63648(16) 0.23948(15) 0.37853(10) 0.0485(10) Uani 1 1 d .
C81 C 0.4077(3) 0.3507(4) 0.5000 0.166(6) Uani 1 2 d SD
H81 H 0.4169 0.3194 0.5000 0.199 Uiso 1 2 calc SR
C82 C 0.4413(4) 0.3841(4) 0.5000 0.165(6) Uani 1 2 d SD
H82 H 0.4726 0.3750 0.5000 0.198 Uiso 1 2 calc SR
C83 C 0.4306(3) 0.4306(3) 0.5000 0.111(5) Uani 1 4 d SD
H83 H 0.4537 0.4537 0.5000 0.133 Uiso 1 4 calc SR
C91 C 0.5038(4) 0.3489(3) 0.4264(3) 0.158(4) Uani 1 1 d .
H91A H 0.5055 0.3768 0.4390 0.238 Uiso 1 1 calc R
H91B H 0.4766 0.3311 0.4324 0.238 Uiso 1 1 calc R
H91C H 0.5016 0.3573 0.4044 0.238 Uiso 1 1 calc R
O13 O 0.54138(15) 0.32372(12) 0.43095(10) 0.0822(11) Uani 1 1 d .
O14 O 0.18841(18) 0.18841(18) 0.5000 0.092(3) Uani 1 4 d S
O15 O 0.5000 0.5000 0.19947(17) 0.084(2) Uani 1 4 d S
N2 N 0.36081(17) 0.36081(17) 0.5000 0.061(2) Uani 1 4 d SD
N3 N 0.5000 0.5000 0.36395(16) 0.0468(16) Uani 1 4 d SD
C86 C 0.5000 0.5000 0.4312(5) 0.144(7) Uani 1 4 d SD
H86 H 0.5000 0.5000 0.4532 0.173 Uiso 1 4 calc SR
C84 C 0.5266(3) 0.4734(3) 0.3813(3) 0.201(8) Uani 1 2 d SD
H84 H 0.5469 0.4531 0.3708 0.242 Uiso 1 2 calc SR
C85 C 0.5273(5) 0.4727(5) 0.4134(4) 0.232(10) Uani 1 2 d SD
H85 H 0.5478 0.4522 0.4234 0.279 Uiso 1 2 calc SR
C92 C 0.5284(11) 0.4716(11) 0.1839(6) 0.24(2) Uani 0.50 2 d SP
H92A H 0.5455 0.4526 0.1987 0.355 Uiso 0.50 2 calc SPR
H92B H 0.5500 0.4898 0.1715 0.355 Uiso 0.25 1 calc PR
H92C H 0.5103 0.4518 0.1701 0.355 Uiso 0.25 1 calc PR
C93 C 0.1689(8) 0.1689(8) 0.4672(11) 0.25(2) Uani 0.50 2 d SP
H93A H 0.1836 0.1854 0.4500 0.380 Uiso 0.50 2 calc SPR
H93B H 0.1356 0.1736 0.4663 0.380 Uiso 0.25 1 calc PR
H93C H 0.1758 0.1360 0.4655 0.380 Uiso 0.25 1 calc PR
O1W O 0.5000 0.5000 0.5000 1.3(2) Uani 1 8 d S
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
O1 Cu1 O1 169.07(18) 16_556 .
O1 Cu1 O1 89.18(18) 16_556 11_556
O1 Cu1 O1 89.78(18) . 11_556
O1 Cu1 O1 89.78(18) 16_556 6
O1 Cu1 O1 89.18(18) . 6
O1 Cu1 O1 169.07(18) 11_556 6
O1 Cu1 O14 95.46(9) 16_556 .
O1 Cu1 O14 95.46(9) . .
O1 Cu1 O14 95.46(9) 11_556 .
O1 Cu1 O14 95.46(9) 6 .
O1 Cu1 Cu2 84.54(9) 16_556 .
O1 Cu1 Cu2 84.54(9) . .
O1 Cu1 Cu2 84.54(9) 11_556 .
O1 Cu1 Cu2 84.54(9) 6 .
O14 Cu1 Cu2 180.0(2) . .
O2 Cu2 O2 89.77(18) 16_556 11_556
O2 Cu2 O2 167.93(16) 16_556 .
O2 Cu2 O2 88.97(18) 11_556 .
O2 Cu2 O2 88.97(18) 16_556 6
O2 Cu2 O2 167.93(16) 11_556 6
O2 Cu2 O2 89.77(18) . 6
O2 Cu2 N2 96.03(8) 16_556 .
O2 Cu2 N2 96.03(8) 11_556 .
O2 Cu2 N2 96.03(8) . .
O2 Cu2 N2 96.03(8) 6 .
O2 Cu2 Cu1 83.97(8) 16_556 .
O2 Cu2 Cu1 83.97(8) 11_556 .
O2 Cu2 Cu1 83.97(8) . .
O2 Cu2 Cu1 83.97(8) 6 .
N2 Cu2 Cu1 180.00(19) . .
O10 Cu3 O3 169.24(12) . .
O10 Cu3 O12 89.52(13) . .
O3 Cu3 O12 89.98(13) . .
O10 Cu3 O6 88.66(13) . .
O3 Cu3 O6 89.32(13) . .
O12 Cu3 O6 166.50(12) . .
O10 Cu3 N1 94.35(12) . .
O3 Cu3 N1 96.41(12) . .
O12 Cu3 N1 94.90(13) . .
O6 Cu3 N1 98.58(12) . .
O10 Cu3 Cu4 84.81(8) . .
O3 Cu3 Cu4 84.46(8) . .
O12 Cu3 Cu4 83.09(9) . .
O6 Cu3 Cu4 83.43(8) . .
N1 Cu3 Cu4 177.82(10) . .
O11 Cu4 O4 89.13(14) . .
O11 Cu4 O5 171.80(12) . .
O4 Cu4 O5 89.90(14) . .
O11 Cu4 O9 89.80(14) . .
O4 Cu4 O9 168.44(12) . .
O5 Cu4 O9 89.52(14) . .
O11 Cu4 O13 93.78(14) . .
O4 Cu4 O13 97.09(14) . .
O5 Cu4 O13 94.42(14) . .
O9 Cu4 O13 94.47(14) . .
O11 Cu4 Cu3 86.11(9) . .
O4 Cu4 Cu3 84.62(8) . .
O5 Cu4 Cu3 85.69(8) . .
O9 Cu4 Cu3 83.83(9) . .
O13 Cu4 Cu3 178.29(12) . .
O8 Cu5 O8 89.03(16) 3_665 6
O8 Cu5 O8 169.90(18) 3_665 .
O8 Cu5 O8 90.08(17) 6 .
O8 Cu5 O8 90.08(17) 3_665 8_665
O8 Cu5 O8 169.90(18) 6 8_665
O8 Cu5 O8 89.03(16) . 8_665
O8 Cu5 O15 95.05(9) 3_665 .
O8 Cu5 O15 95.05(9) 6 .
O8 Cu5 O15 95.05(9) . .
O8 Cu5 O15 95.05(9) 8_665 .
O8 Cu5 Cu6 84.95(9) 3_665 .
O8 Cu5 Cu6 84.95(9) 6 .
O8 Cu5 Cu6 84.95(9) . .
O8 Cu5 Cu6 84.95(9) 8_665 .
O15 Cu5 Cu6 180.0 . .
O7 Cu6 O7 88.70(17) 6 3_665
O7 Cu6 O7 90.07(17) 6 .
O7 Cu6 O7 168.10(17) 3_665 .
O7 Cu6 O7 168.10(17) 6 8_665
O7 Cu6 O7 90.07(17) 3_665 8_665
O7 Cu6 O7 88.70(17) . 8_665
O7 Cu6 N3 95.95(8) 6 .
O7 Cu6 N3 95.95(8) 3_665 .
O7 Cu6 N3 95.95(8) . .
O7 Cu6 N3 95.95(8) 8_665 .
O7 Cu6 Cu5 84.05(8) 6 .
O7 Cu6 Cu5 84.05(8) 3_665 .
O7 Cu6 Cu5 84.05(8) . .
O7 Cu6 Cu5 84.05(8) 8_665 .
N3 Cu6 Cu5 180.0 . .
C7 O1 Cu1 121.3(3) . .
C7 O2 Cu2 122.1(3) . .
C8 O3 Cu3 122.0(2) . .
C8 O4 Cu4 122.5(3) . .
C17 O5 Cu4 121.2(2) . .
C17 O6 Cu3 122.6(3) . .
C18 O7 Cu6 121.7(2) . .
C18 O8 Cu5 121.2(3) . .
C72 O9 Cu4 122.4(3) . .
C72 O10 Cu3 120.6(3) . .
C31 O11 Cu4 120.8(3) . .
C31 O12 Cu3 122.7(3) . .
C2 C1 C6 121.3(4) . .
C2 C1 C7 120.1(4) . .
C6 C1 C7 118.5(4) . .
C1 C2 C3 121.1(4) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C4 C3 C2 117.6(4) . .
C4 C3 C9 121.6(4) . .
C2 C3 C9 120.8(5) . .
C5 C4 C3 120.5(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 120.9(4) . .
C6 C5 C8 118.9(4) . .
C4 C5 C8 120.1(4) . .
C5 C6 C1 118.5(4) . .
C5 C6 H6 120.8 . .
C1 C6 H6 120.8 . .
O2 C7 O1 127.9(4) . .
O2 C7 C1 117.2(3) . .
O1 C7 C1 114.9(4) . .
O3 C8 O4 126.3(4) . .
O3 C8 C5 117.0(3) . .
O4 C8 C5 116.6(3) . .
C9A C9 C9B 110.1(8) . .
C9A C9 C9C 106.6(9) . .
C9B C9 C9C 104.6(9) . .
C9A C9 C3 116.4(6) . .
C9B C9 C3 111.3(7) . .
C9C C9 C3 107.0(10) . .
C9 C9A H9A1 109.5 . .
C9 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C9 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C9 C9B H9B1 109.5 . .
C9 C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C9 C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C9 C9C H9C1 109.5 . .
C9 C9C H9C2 109.5 . .
H9C1 C9C H9C2 109.5 . .
C9 C9C H9C3 109.5 . .
H9C1 C9C H9C3 109.5 . .
H9C2 C9C H9C3 109.5 . .
C12 C11 C16 119.7(4) . .
C12 C11 C17 120.4(3) . .
C16 C11 C17 119.8(4) . .
C11 C12 C13 121.7(4) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C12 C13 C14 116.8(4) . .
C12 C13 C19 121.0(4) . .
C14 C13 C19 122.1(4) . .
C15 C14 C13 122.3(4) . .
C15 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
C14 C15 C16 119.5(4) . .
C14 C15 C18 120.5(4) . .
C16 C15 C18 119.9(3) . .
C15 C16 C11 119.8(4) . .
C15 C16 H16 120.1 . .
C11 C16 H16 120.1 . .
O6 C17 O5 126.9(4) . .
O6 C17 C11 116.8(3) . .
O5 C17 C11 116.2(3) . .
O8 C18 O7 128.0(4) . .
O8 C18 C15 116.5(3) . .
O7 C18 C15 115.5(3) . .
C19B C19 C19C 107.1(10) . .
C19B C19 C19A 110.9(12) . .
C19C C19 C19A 102.6(7) . .
C19B C19 C13 108.6(6) . .
C19C C19 C13 116.0(5) . .
C19A C19 C13 111.5(6) . .
C19 C19A H19A 109.5 . .
C19 C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C19 C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C19 C19B H19D 109.5 . .
C19 C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C19 C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C19 C19C H19G 109.5 . .
C19 C19C H19H 109.5 . .
H19G C19C H19H 109.5 . .
C19 C19C H19I 109.5 . .
H19G C19C H19I 109.5 . .
H19H C19C H19I 109.5 . .
O12 C31 O11 127.1(4) . .
O12 C31 C32 117.7(3) . .
O11 C31 C32 115.0(4) . .
C35 C32 C33 118.7(4) . .
C35 C32 C31 121.0(4) . .
C33 C32 C31 120.3(4) . .
C34 C33 C32 120.7(4) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C33 119.2(6) 11_556 .
C33 C34 C36 120.4(3) 11_556 .
C33 C34 C36 120.4(3) . .
C32 C35 C32 122.0(5) 11_556 .
C32 C35 H35 119.0 11_556 .
C32 C35 H35 119.0 . .
C36C C36 C36C 56.0(12) 11_556 .
C36C C36 C36B 58.1(8) 11_556 .
C36C C36 C36B 110.5(9) . .
C36C C36 C36B 110.5(9) 11_556 11_556
C36C C36 C36B 58.1(8) . 11_556
C36B C36 C36B 138.5(11) . 11_556
C36C C36 C36A 103.1(12) 11_556 11_556
C36C C36 C36A 142.1(9) . 11_556
C36B C36 C36A 46.3(9) . 11_556
C36B C36 C36A 115.4(12) 11_556 11_556
C36C C36 C36A 142.1(9) 11_556 .
C36C C36 C36A 103.1(12) . .
C36B C36 C36A 115.4(12) . .
C36B C36 C36A 46.3(9) 11_556 .
C36A C36 C36A 74(2) 11_556 .
C36C C36 C34 107.2(6) 11_556 .
C36C C36 C34 107.2(6) . .
C36B C36 C34 110.7(6) . .
C36B C36 C34 110.7(6) 11_556 .
C36A C36 C34 109.4(8) 11_556 .
C36A C36 C34 109.4(8) . .
C36B C36A C36 66.7(7) 11_556 .
C36B C36A C36A 115.2(11) 11_556 11_556
C36 C36A C36A 53.2(10) . 11_556
C36A C36B C36C 125.3(12) 11_556 11_556
C36A C36B C36 67.0(8) 11_556 .
C36C C36B C36 60.4(6) 11_556 .
C36C C36C C36B 119.2(7) 11_556 11_556
C36C C36C C36 62.0(6) 11_556 .
C36B C36C C36 61.6(6) 11_556 .
C42 C41 C43 118.6(4) . .
C42 C41 C72 120.2(4) . .
C43 C41 C72 121.2(4) . .
C41 C42 C41 121.6(6) . 8_665
C41 C42 H42 119.2 . .
C41 C42 H42 119.2 8_665 .
C44 C43 C41 121.3(4) . .
C44 C43 H43 119.3 . .
C41 C43 H43 119.3 . .
C43 C44 C43 118.4(6) 8_665 .
C43 C44 C45 120.8(3) 8_665 .
C43 C44 C45 120.8(3) . .
C45A C45 C45A 134.4(12) . 8_665
C45A C45 C45B 112.4(9) . .
C45A C45 C45B 57.9(9) 8_665 .
C45A C45 C45B 57.9(9) . 8_665
C45A C45 C45B 112.4(9) 8_665 8_665
C45B C45 C45B 59.3(12) . 8_665
C45A C45 C44 112.8(6) . .
C45A C45 C44 112.8(6) 8_665 .
C45B C45 C44 104.5(7) . .
C45B C45 C44 104.5(7) 8_665 .
C45A C45 C45C 111.5(9) . .
C45A C45 C45C 51.6(8) 8_665 .
C45B C45 C45C 109.3(7) . .
C45B C45 C45C 149.4(9) 8_665 .
C44 C45 C45C 106.0(7) . .
C45A C45 C45C 51.6(8) . 8_665
C45A C45 C45C 111.5(9) 8_665 8_665
C45B C45 C45C 149.4(9) . 8_665
C45B C45 C45C 109.3(7) 8_665 8_665
C44 C45 C45C 106.0(7) . 8_665
C45C C45 C45C 64.9(11) . 8_665
C45C C45A C45B 127.7(11) 8_665 8_665
C45C C45A C45 65.8(7) 8_665 .
C45B C45A C45 62.2(8) 8_665 .
C45A C45B C45B 115.1(7) 8_665 8_665
C45A C45B C45 59.9(5) 8_665 .
C45B C45B C45 60.3(6) 8_665 .
C45A C45C C45 62.6(7) 8_665 .
C45A C45C C45C 114.8(7) 8_665 8_665
C45 C45C C45C 57.6(6) . 8_665
C62 N1 C66 120.0 . .
C62 N1 Cu3 116.8(2) . .
C66 N1 Cu3 122.0(2) . .
N1 C62 C63 120.0 . .
N1 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C65 120.0 . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 N1 120.0 . .
C65 C66 H66 120.0 . .
N1 C66 H66 120.0 . .
O9 C72 O10 127.9(4) . .
O9 C72 C41 115.2(4) . .
O10 C72 C41 116.9(4) . .
C82 C81 N2 123.1(10) . .
C82 C81 H81 118.5 . .
N2 C81 H81 118.5 . .
C81 C82 C83 121.9(9) . .
C81 C82 H82 119.1 . .
C83 C82 H82 119.1 . .
C82 C83 C82 115.8(11) 6 .
C82 C83 H83 122.1 6 .
C82 C83 H83 122.1 . .
O13 C91 H91A 109.5 . .
O13 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
O13 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C91 O13 Cu4 118.0(5) . .
C93 O14 C93 121(3) 11_556 .
C93 O14 Cu1 119.6(16) 11_556 .
C93 O14 Cu1 119.6(16) . .
C92 O15 C92 120(3) 3_665 .
C92 O15 Cu5 119.9(14) 3_665 .
C92 O15 Cu5 119.9(14) . .
C81 N2 C81 114.3(11) 6 .
C81 N2 Cu2 122.9(5) 6 .
C81 N2 Cu2 122.9(5) . .
C84 N3 C84 111.5(14) 3_665 .
C84 N3 Cu6 124.2(7) 3_665 .
C84 N3 Cu6 124.2(7) . .
C85 C86 C85 111(2) 3_665 .
C85 C86 H86 124.4 3_665 .
C85 C86 H86 124.4 . .
N3 C84 C85 125.3(14) . .
N3 C84 H84 117.3 . .
C85 C84 H84 117.3 . .
C86 C85 C84 123(2) . .
C86 C85 H85 118.3 . .
C84 C85 H85 118.3 . .
O15 C92 H92A 109.5 . .
O15 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
O15 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
O14 C93 H93A 109.5 . .
O14 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
O14 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.953(3) 16_556
Cu1 O1 1.953(3) .
Cu1 O1 1.953(3) 11_556
Cu1 O1 1.953(3) 6
Cu1 O14 2.163(7) .
Cu1 Cu2 2.6256(12) .
Cu2 O2 1.962(3) 16_556
Cu2 O2 1.962(3) 11_556
Cu2 O2 1.962(3) .
Cu2 O2 1.962(3) 6
Cu2 N2 2.159(7) .
Cu3 O10 1.964(3) .
Cu3 O3 1.968(3) .
Cu3 O12 1.976(3) .
Cu3 O6 1.981(3) .
Cu3 N1 2.138(3) .
Cu3 Cu4 2.6162(6) .
Cu4 O11 1.943(3) .
Cu4 O4 1.952(3) .
Cu4 O5 1.956(3) .
Cu4 O9 1.958(3) .
Cu4 O13 2.170(3) .
Cu5 O8 1.964(3) 3_665
Cu5 O8 1.964(3) 6
Cu5 O8 1.964(3) .
Cu5 O8 1.964(3) 8_665
Cu5 O15 2.169(7) .
Cu5 Cu6 2.6177(13) .
Cu6 O7 1.965(3) 6
Cu6 O7 1.965(3) 3_665
Cu6 O7 1.965(3) .
Cu6 O7 1.965(3) 8_665
Cu6 N3 2.152(7) .
O1 C7 1.257(5) .
O2 C7 1.229(5) .
O3 C8 1.256(4) .
O4 C8 1.258(4) .
O5 C17 1.254(5) .
O6 C17 1.253(4) .
O7 C18 1.257(4) .
O8 C18 1.237(4) .
O9 C72 1.230(5) .
O10 C72 1.251(5) .
O11 C31 1.259(5) .
O12 C31 1.251(5) .
C1 C2 1.347(6) .
C1 C6 1.392(5) .
C1 C7 1.543(5) .
C2 C3 1.403(7) .
C2 H2 0.9300 .
C3 C4 1.397(7) .
C3 C9 1.503(7) .
C4 C5 1.379(6) .
C4 H4 0.9300 .
C5 C6 1.374(5) .
C5 C8 1.517(5) .
C6 H6 0.9300 .
C9 C9A 1.423(9) .
C9 C9B 1.472(12) .
C9 C9C 1.480(13) .
C9A H9A1 0.9600 .
C9A H9A2 0.9600 .
C9A H9A3 0.9600 .
C9B H9B1 0.9600 .
C9B H9B2 0.9600 .
C9B H9B3 0.9600 .
C9C H9C1 0.9600 .
C9C H9C2 0.9600 .
C9C H9C3 0.9600 .
C11 C12 1.393(6) .
C11 C16 1.403(5) .
C11 C17 1.495(6) .
C12 C13 1.400(6) .
C12 H12 0.9300 .
C13 C14 1.409(6) .
C13 C19 1.504(6) .
C14 C15 1.386(6) .
C14 H14 0.9300 .
C15 C16 1.387(6) .
C15 C18 1.513(5) .
C16 H16 0.9300 .
C19 C19B 1.401(13) .
C19 C19C 1.448(8) .
C19 C19A 1.489(12) .
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
C19B H19D 0.9600 .
C19B H19E 0.9600 .
C19B H19F 0.9600 .
C19C H19G 0.9600 .
C19C H19H 0.9600 .
C19C H19I 0.9600 .
C31 C32 1.513(6) .
C32 C35 1.363(5) .
C32 C33 1.416(6) .
C33 C34 1.373(5) .
C33 H33 0.9300 .
C34 C33 1.373(5) 11_556
C34 C36 1.564(9) .
C35 C32 1.363(5) 11_556
C35 H35 0.9300 .
C36 C36C 1.528(11) 11_556
C36 C36C 1.528(11) .
C36 C36B 1.546(10) .
C36 C36B 1.546(10) 11_556
C36 C36A 1.549(12) 11_556
C36 C36A 1.549(12) .
C36A C36B 1.22(2) 11_556
C36A C36A 1.86(5) 11_556
C36B C36A 1.22(2) 11_556
C36B C36C 1.49(2) 11_556
C36C C36C 1.44(3) 11_556
C36C C36B 1.49(2) 11_556
C41 C42 1.374(5) .
C41 C43 1.415(6) .
C41 C72 1.514(6) .
C42 C41 1.374(5) 8_665
C42 H42 0.9300 .
C43 C44 1.380(5) .
C43 H43 0.9300 .
C44 C43 1.380(5) 8_665
C44 C45 1.542(10) .
C45 C45A 1.505(11) .
C45 C45A 1.505(11) 8_665
C45 C45B 1.539(12) .
C45 C45B 1.539(12) 8_665
C45 C45C 1.547(12) .
C45 C45C 1.547(12) 8_665
C45A C45C 1.33(2) 8_665
C45A C45B 1.47(2) 8_665
C45B C45A 1.47(2) 8_665
C45B C45B 1.52(3) 8_665
C45C C45A 1.33(2) 8_665
C45C C45C 1.66(2) 8_665
N1 C62 1.3900 .
N1 C66 1.3900 .
C62 C63 1.3900 .
C62 H62 0.9300 .
C63 C64 1.3900 .
C63 H63 0.9300 .
C64 C65 1.3900 .
C64 H64 0.9300 .
C65 C66 1.3900 .
C65 H65 0.9300 .
C66 H66 0.9300 .
C81 C82 1.349(11) .
C81 N2 1.367(10) .
C81 H81 0.9300 .
C82 C83 1.361(10) .
C82 H82 0.9300 .
C83 C82 1.361(10) 6
C83 H83 0.9300 .
C91 O13 1.302(10) .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
O14 C93 1.59(3) 11_556
O14 C93 1.59(3) .
O15 C92 1.32(4) 3_665
O15 C92 1.32(4) .
N2 C81 1.367(10) 6
N3 C84 1.298(11) 3_665
N3 C84 1.298(11) .
C86 C85 1.332(13) 3_665
C86 C85 1.332(13) .
C86 H86 0.9300 .
C84 C85 1.354(13) .
C84 H84 0.9300 .
C85 H85 0.9300 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
