#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/29/4122974.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_4122974
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         'C168 H104 Cu8 N24 O56'
_chemical_formula_sum            'C168 H104 Cu8 N24 O56'
_chemical_formula_weight         3863.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_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            4
_cell_length_a                   23.524(5)
_cell_length_b                   31.791(7)
_cell_length_c                   48.797(10)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.2571
_cell_measurement_theta_min      2.1940
_cell_volume                     36493(13)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            94146
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            octahedron
_exptl_crystal_density_diffrn    0.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             7840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         18320
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.2137
_refine_ls_R_factor_gt           0.1591
_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)+(0.0260P)²+650.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3077
_refine_ls_wR_factor_ref         0.3287
_reflns_number_gt                9421
_reflns_number_total             18320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508822r_si_003.cif
_cod_data_source_block           cmca_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

2021-08-29
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               4122974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'
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 0.5000 -0.47571(4) 0.15099(3) 0.0550(4) Uani 1 2 d S
Cu2 Cu 0.5000 -0.41031(5) 0.18423(4) 0.0763(5) Uani 1 2 d S
Cu3 Cu 0.5000 -0.20507(6) -0.05194(3) 0.0827(6) Uani 1 2 d S
Cu4 Cu 0.5000 -0.25950(6) -0.01052(3) 0.0676(5) Uani 1 2 d S
O1S O 0.5000 -0.5329(3) 0.12386(17) 0.0702(17) Uani 1 2 d S
O1 O 0.4407(2) -0.44579(13) 0.12916(11) 0.0516(13) Uani 1 1 d .
O2 O 0.4407(3) -0.39215(18) 0.15919(16) 0.085(2) Uani 1 1 d .
O3 O 0.4433(3) -0.1750(2) -0.03142(12) 0.087(2) Uani 1 1 d .
O2S O 0.5000 -0.3530(3) 0.20643(17) 0.0702(17) Uani 1 2 d S
O3S O 0.5000 -0.1535(3) -0.08388(17) 0.0743(18) Uani 1 2 d S
O4S O 0.5000 -0.2994(3) 0.02562(17) 0.0743(18) Uani 1 2 d S
O4 O 0.4429(2) -0.22167(19) 0.00327(11) 0.0697(18) Uani 1 1 d .
O5 O 0.3106(5) -0.2916(3) 0.16671(14) 0.1423(15) Uani 1 1 d D
O6 O 0.3098(5) -0.0982(2) 0.09460(15) 0.1423(15) Uani 1 1 d D
O11 O 0.4428(2) -0.5597(2) -0.20481(15) 0.086(2) Uani 1 1 d .
O12 O 0.4424(2) -0.50374(16) -0.17659(10) 0.0542(13) Uani 1 1 d .
O13 O 0.4431(3) -0.2428(3) -0.06639(14) 0.104(3) Uani 1 1 d .
O14 O 0.4422(2) -0.2925(2) -0.03059(11) 0.0693(17) Uani 1 1 d .
O15 O 0.3429(5) -0.2460(2) -0.14241(14) 0.1525(17) Uani 1 1 d D
O16 O 0.3251(5) -0.3584(3) -0.26525(13) 0.1525(17) Uani 1 1 d D
N1 N 0.3023(3) -0.2023(2) 0.12173(16) 0.1423(15) Uani 1 1 d D
N2 N 0.3066(6) -0.2863(2) 0.12013(17) 0.1423(15) Uani 1 1 d D
H2A H 0.2962 -0.2683 0.1068 0.171 Uiso 1 1 d R
N3 N 0.3246(5) -0.1611(3) 0.07567(12) 0.1423(15) Uani 1 1 d D
H3B H 0.3240 -0.1892 0.0779 0.171 Uiso 1 1 d R
N4 N 0.3387(3) -0.3146(2) -0.19907(13) 0.1525(17) Uani 1 1 d D
N5 N 0.3411(6) -0.3177(3) -0.14180(11) 0.1525(17) Uani 1 1 d D
H5B H 0.3399 -0.3405 -0.1527 0.183 Uiso 1 1 d R
N6 N 0.3371(6) -0.38992(19) -0.22224(15) 0.1525(17) Uani 1 1 d D
H6A H 0.3463 -0.3836 -0.2048 0.183 Uiso 1 1 d R
C1 C 0.4227(4) -0.4110(3) 0.1389(2) 0.0847(8) Uani 1 1 d D
C2 C 0.3791(2) -0.38859(19) 0.12131(13) 0.0847(8) Uani 1 1 d GD
C3 C 0.3522(3) -0.40980(14) 0.10003(14) 0.0847(8) Uani 1 1 d G
H3A H 0.3628 -0.4379 0.0958 0.102 Uiso 1 1 calc R
C4 C 0.3099(3) -0.38989(18) 0.08496(12) 0.0847(8) Uani 1 1 d G
H4A H 0.2916 -0.4044 0.0704 0.102 Uiso 1 1 calc R
C5 C 0.2945(2) -0.34878(19) 0.09116(13) 0.0847(8) Uani 1 1 d G
H5A H 0.2656 -0.3352 0.0808 0.102 Uiso 1 1 calc R
C6 C 0.3213(3) -0.32757(14) 0.11243(14) 0.0847(8) Uani 1 1 d GD
C7 C 0.3636(3) -0.34747(19) 0.12751(12) 0.0847(8) Uani 1 1 d G
H7A H 0.3820 -0.3330 0.1421 0.102 Uiso 1 1 calc R
C8 C 0.3081(7) -0.2693(3) 0.14560(16) 0.1423(15) Uani 1 1 d D
C9 C 0.2983(3) -0.2226(3) 0.14571(15) 0.1423(15) Uani 1 1 d D
C10 C 0.2951(5) -0.2078(3) 0.17224(17) 0.1423(15) Uani 1 1 d D
H10A H 0.2924 -0.2253 0.1879 0.171 Uiso 1 1 calc R
C11 C 0.2963(4) -0.1644(3) 0.1733(2) 0.1423(15) Uani 1 1 d D
H11A H 0.2944 -0.1506 0.1906 0.171 Uiso 1 1 calc R
C12 C 0.3004(5) -0.1408(3) 0.14967(15) 0.1423(15) Uani 1 1 d D
H12A H 0.3011 -0.1110 0.1507 0.171 Uiso 1 1 calc R
C13 C 0.3033(4) -0.1604(2) 0.12444(16) 0.1423(15) Uani 1 1 d D
C14 C 0.3130(7) -0.1371(3) 0.09786(16) 0.1423(15) Uani 1 1 d D
C15 C 0.3332(3) -0.1470(2) 0.04866(10) 0.0847(8) Uani 1 1 d GD
C16 C 0.3131(3) -0.10950(19) 0.03772(12) 0.0847(8) Uani 1 1 d G
H16A H 0.2882 -0.0923 0.0481 0.102 Uiso 1 1 calc R
C17 C 0.3294(3) -0.09720(16) 0.01155(13) 0.0847(8) Uani 1 1 d G
H17A H 0.3157 -0.0715 0.0041 0.102 Uiso 1 1 calc R
C18 C 0.3659(3) -0.1224(2) -0.00369(10) 0.0847(8) Uani 1 1 d G
H18A H 0.3771 -0.1140 -0.0216 0.102 Uiso 1 1 calc R
C19 C 0.3860(3) -0.15995(19) 0.00725(13) 0.0847(8) Uani 1 1 d G
C20 C 0.3697(3) -0.17226(16) 0.03342(13) 0.0847(8) Uani 1 1 d G
H20A H 0.3834 -0.1979 0.0409 0.102 Uiso 1 1 calc R
C21 C 0.4269(4) -0.1897(3) -0.0071(2) 0.0847(8) Uani 1 1 d .
C31 C 0.4267(5) -0.2786(4) -0.0562(2) 0.0851(9) Uani 1 1 d .
C32 C 0.3894(3) -0.30672(19) -0.07074(11) 0.0851(9) Uani 1 1 d G
C33 C 0.3668(3) -0.3426(2) -0.05864(8) 0.0851(9) Uani 1 1 d G
H33A H 0.3742 -0.3485 -0.0399 0.102 Uiso 1 1 calc R
C34 C 0.3333(3) -0.36987(17) -0.07399(11) 0.0851(9) Uani 1 1 d G
H34A H 0.3179 -0.3944 -0.0657 0.102 Uiso 1 1 calc R
C35 C 0.3225(3) -0.36126(19) -0.10142(11) 0.0851(9) Uani 1 1 d G
H35A H 0.2996 -0.3799 -0.1119 0.102 Uiso 1 1 calc R
C36 C 0.3451(3) -0.3254(2) -0.11351(8) 0.0851(9) Uani 1 1 d GD
C37 C 0.3786(3) -0.29812(17) -0.09817(11) 0.0851(9) Uani 1 1 d G
H37A H 0.3940 -0.2736 -0.1064 0.102 Uiso 1 1 calc R
C38 C 0.3442(7) -0.2804(3) -0.15499(15) 0.1525(17) Uani 1 1 d D
C39 C 0.3331(3) -0.2781(2) -0.18554(14) 0.1525(17) Uani 1 1 d D
C40 C 0.3179(4) -0.2402(3) -0.19713(15) 0.1525(17) Uani 1 1 d D
H40A H 0.3144 -0.2149 -0.1869 0.183 Uiso 1 1 calc R
C41 C 0.3082(5) -0.2422(3) -0.22498(15) 0.1525(17) Uani 1 1 d D
H41A H 0.2975 -0.2174 -0.2345 0.183 Uiso 1 1 calc R
C42 C 0.3136(5) -0.2794(2) -0.23935(18) 0.1525(17) Uani 1 1 d D
H42A H 0.3067 -0.2798 -0.2585 0.183 Uiso 1 1 calc R
C43 C 0.3291(3) -0.3160(2) -0.22612(13) 0.1525(17) Uani 1 1 d D
C44 C 0.3359(5) -0.3578(2) -0.24032(15) 0.1525(17) Uani 1 1 d D
C45 C 0.3485(3) -0.43186(14) -0.22968(12) 0.0851(9) Uani 1 1 d GD
C46 C 0.3291(3) -0.44892(18) -0.25419(11) 0.0851(9) Uani 1 1 d G
H46A H 0.3077 -0.4321 -0.2665 0.102 Uiso 1 1 calc R
C47 C 0.3411(3) -0.49057(18) -0.26064(10) 0.0851(9) Uani 1 1 d G
H47A H 0.3278 -0.5022 -0.2774 0.102 Uiso 1 1 calc R
C48 C 0.3725(3) -0.51517(14) -0.24260(12) 0.0851(9) Uani 1 1 d G
H48A H 0.3806 -0.5436 -0.2470 0.102 Uiso 1 1 calc R
C49 C 0.3919(3) -0.49812(18) -0.21810(11) 0.0851(9) Uani 1 1 d G
C50 C 0.3799(3) -0.45647(19) -0.21164(10) 0.0851(9) Uani 1 1 d G
H50A H 0.3932 -0.4448 -0.1949 0.102 Uiso 1 1 calc R
C51 C 0.4301(5) -0.5200(3) -0.19877(19) 0.0851(9) 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
O12 Cu1 O12 87.7(3) 9_645 3_545
O12 Cu1 O1 90.9(2) 9_645 11_655
O12 Cu1 O1 169.8(2) 3_545 11_655
O12 Cu1 O1 169.8(2) 9_645 .
O12 Cu1 O1 90.9(2) 3_545 .
O1 Cu1 O1 88.7(3) 11_655 .
O12 Cu1 O1S 96.1(2) 9_645 .
O12 Cu1 O1S 96.1(2) 3_545 .
O1 Cu1 O1S 94.1(2) 11_655 .
O1 Cu1 O1S 94.1(2) . .
O12 Cu1 Cu2 82.56(15) 9_645 .
O12 Cu1 Cu2 82.56(15) 3_545 .
O1 Cu1 Cu2 87.28(15) 11_655 .
O1 Cu1 Cu2 87.28(15) . .
O1S Cu1 Cu2 178.1(3) . .
O11 Cu2 O11 88.3(4) 3_545 9_645
O11 Cu2 O2 167.0(3) 3_545 11_655
O11 Cu2 O2 88.5(3) 9_645 11_655
O11 Cu2 O2 88.5(3) 3_545 .
O11 Cu2 O2 167.0(3) 9_645 .
O2 Cu2 O2 91.8(4) 11_655 .
O11 Cu2 O2S 99.2(3) 3_545 .
O11 Cu2 O2S 99.2(3) 9_645 .
O2 Cu2 O2S 93.8(3) 11_655 .
O2 Cu2 O2S 93.8(3) . .
O11 Cu2 Cu1 85.99(19) 3_545 .
O11 Cu2 Cu1 85.99(19) 9_645 .
O2 Cu2 Cu1 81.22(19) 11_655 .
O2 Cu2 Cu1 81.22(19) . .
O2S Cu2 Cu1 172.8(3) . .
O13 Cu3 O13 87.8(4) . 11_655
O13 Cu3 O3 91.0(3) . .
O13 Cu3 O3 168.6(3) 11_655 .
O13 Cu3 O3 168.6(3) . 11_655
O13 Cu3 O3 91.0(3) 11_655 11_655
O3 Cu3 O3 87.9(4) . 11_655
O13 Cu3 O3S 101.5(2) . .
O13 Cu3 O3S 101.5(2) 11_655 .
O3 Cu3 O3S 89.9(2) . .
O3 Cu3 O3S 89.9(2) 11_655 .
O13 Cu3 Cu4 82.7(2) . .
O13 Cu3 Cu4 82.7(2) 11_655 .
O3 Cu3 Cu4 85.84(16) . .
O3 Cu3 Cu4 85.84(16) 11_655 .
O3S Cu3 Cu4 174.1(2) . .
O4 Cu4 O4 88.5(4) . 11_655
O4 Cu4 O14 91.5(3) . .
O4 Cu4 O14 170.0(2) 11_655 .
O4 Cu4 O14 170.0(2) . 11_655
O4 Cu4 O14 91.4(3) 11_655 11_655
O14 Cu4 O14 86.9(4) . 11_655
O4 Cu4 O4S 94.6(2) . .
O4 Cu4 O4S 94.6(2) 11_655 .
O14 Cu4 O4S 95.3(2) . .
O14 Cu4 O4S 95.3(2) 11_655 .
O4 Cu4 Cu3 81.91(15) . .
O4 Cu4 Cu3 81.90(15) 11_655 .
O14 Cu4 Cu3 88.20(17) . .
O14 Cu4 Cu3 88.20(17) 11_655 .
O4S Cu4 Cu3 175.2(2) . .
C1 O1 Cu1 116.4(5) . .
C1 O2 Cu2 127.4(5) . .
C21 O3 Cu3 119.4(6) . .
C21 O4 Cu4 127.1(6) . .
C51 O11 Cu2 120.6(6) . 9_645
C51 O12 Cu1 125.7(6) . 9_645
C31 O13 Cu3 127.6(6) . .
C31 O14 Cu4 117.6(6) . .
C9 N1 C13 113.2(8) . .
C8 N2 C6 127.4(7) . .
C8 N2 H2A 114.8 . .
C6 N2 H2A 117.7 . .
C14 N3 C15 126.8(8) . .
C14 N3 H3B 117.4 . .
C15 N3 H3B 115.6 . .
C43 N4 C39 119.9(7) . .
C38 N5 C36 128.2(8) . .
C38 N5 H5B 115.3 . .
C36 N5 H5B 116.2 . .
C44 N6 C45 123.5(7) . .
C44 N6 H6A 117.0 . .
C45 N6 H6A 114.1 . .
O2 C1 O1 127.4(6) . .
O2 C1 C2 117.4(9) . .
O1 C1 C2 114.8(8) . .
C3 C2 C7 120.0 . .
C3 C2 C1 120.2(6) . .
C7 C2 C1 119.7(6) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 N2 122.6(6) . .
C7 C6 N2 117.4(6) . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O5 C8 N2 122.2(9) . .
O5 C8 C9 124.2(7) . .
N2 C8 C9 113.1(7) . .
N1 C9 C10 131.2(9) . .
N1 C9 C8 117.5(7) . .
C10 C9 C8 110.5(7) . .
C9 C10 C11 112.2(9) . .
C9 C10 H10A 123.9 . .
C11 C10 H10A 123.9 . .
C12 C11 C10 120.7(10) . .
C12 C11 H11A 119.7 . .
C10 C11 H11A 119.7 . .
C11 C12 C13 120.4(9) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
N1 C13 C12 122.3(8) . .
N1 C13 C14 113.9(7) . .
C12 C13 C14 123.6(7) . .
O6 C14 N3 118.0(8) . .
O6 C14 C13 125.8(7) . .
N3 C14 C13 116.2(7) . .
C16 C15 C20 120.0 . .
C16 C15 N3 125.8(5) . .
C20 C15 N3 114.0(5) . .
C17 C16 C15 120.0 . .
C17 C16 H16A 120.0 . .
C15 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 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 C21 115.0(6) . .
C18 C19 C21 125.0(6) . .
C19 C20 C15 120.0 . .
C19 C20 H20A 120.0 . .
C15 C20 H20A 120.0 . .
O4 C21 O3 125.7(9) . .
O4 C21 C19 122.2(9) . .
O3 C21 C19 112.0(8) . .
O13 C31 O14 123.2(9) . .
O13 C31 C32 122.5(8) . .
O14 C31 C32 114.3(9) . .
C33 C32 C37 120.0 . .
C33 C32 C31 122.3(6) . .
C37 C32 C31 117.6(6) . .
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 . .
C34 C35 C36 120.0 . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 N5 122.3(6) . .
C37 C36 N5 117.2(6) . .
C36 C37 C32 120.0 . .
C36 C37 H37A 120.0 . .
C32 C37 H37A 120.0 . .
O15 C38 N5 122.0(8) . .
O15 C38 C39 115.8(7) . .
N5 C38 C39 120.1(7) . .
N4 C39 C40 125.4(7) . .
N4 C39 C38 115.3(6) . .
C40 C39 C38 119.3(6) . .
C41 C40 C39 113.9(8) . .
C41 C40 H40A 123.1 . .
C39 C40 H40A 123.1 . .
C40 C41 C42 121.7(9) . .
C40 C41 H41A 119.1 . .
C42 C41 H41A 119.1 . .
C41 C42 C43 120.6(8) . .
C41 C42 H42A 119.7 . .
C43 C42 H42A 119.7 . .
N4 C43 C42 118.5(7) . .
N4 C43 C44 117.7(6) . .
C42 C43 C44 123.8(6) . .
O16 C44 N6 129.2(9) . .
O16 C44 C43 116.2(7) . .
N6 C44 C43 111.6(6) . .
C46 C45 C50 120.0 . .
C46 C45 N6 121.9(5) . .
C50 C45 N6 118.1(5) . .
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 H48A 120.0 . .
C49 C48 H48A 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 C51 115.3(5) . .
C48 C49 C51 124.5(5) . .
C49 C50 C45 120.0 . .
C49 C50 H50A 120.0 . .
C45 C50 H50A 120.0 . .
O12 C51 O11 122.7(8) . .
O12 C51 C49 120.4(8) . .
O11 C51 C49 116.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.956(5) 9_645
Cu1 O12 1.956(5) 3_545
Cu1 O1 1.997(5) 11_655
Cu1 O1 1.997(5) .
Cu1 O1S 2.249(8) .
Cu1 Cu2 2.637(2) .
Cu2 O11 1.932(6) 3_545
Cu2 O11 1.932(6) 9_645
Cu2 O2 1.941(7) 11_655
Cu2 O2 1.942(7) .
Cu2 O2S 2.120(8) .
Cu3 O13 1.931(9) .
Cu3 O13 1.931(9) 11_655
Cu3 O3 1.922(7) .
Cu3 O3 1.922(7) 11_655
Cu3 O3S 2.263(10) .
Cu3 Cu4 2.661(2) .
Cu4 O4 1.924(6) .
Cu4 O4 1.924(6) 11_655
Cu4 O14 1.976(6) .
Cu4 O14 1.976(6) 11_655
Cu4 O4S 2.172(10) .
O1 C1 1.276(11) .
O2 C1 1.232(11) .
O3 C21 1.332(11) .
O4 C21 1.196(10) .
O5 C8 1.251(7) .
O6 C14 1.249(8) .
O11 C51 1.329(11) .
O11 Cu2 1.932(6) 9_645
O12 C51 1.233(10) .
O12 Cu1 1.956(5) 9_645
O13 C31 1.301(13) .
O14 C31 1.376(10) .
O15 C38 1.256(7) .
O16 C44 1.243(7) .
N1 C9 1.3399(10) .
N1 C13 1.3401(10) .
N2 C8 1.354(5) .
N2 C6 1.410(4) .
N2 H2A 0.9001 .
N3 C14 1.353(5) .
N3 C15 1.407(4) .
N3 H3B 0.9001 .
N4 C43 1.3398(10) .
N4 C39 1.3400(10) .
N5 C38 1.350(5) .
N5 C36 1.405(4) .
N5 H5B 0.9000 .
N6 C44 1.350(5) .
N6 C45 1.408(4) .
N6 H6A 0.9002 .
C1 C2 1.516(5) .
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 .
C5 H5A 0.9500 .
C6 C7 1.3900 .
C7 H7A 0.9500 .
C8 C9 1.503(5) .
C9 C10 1.3798(10) .
C10 C11 1.3799(10) .
C10 H10A 0.9500 .
C11 C12 1.3799(10) .
C11 H11A 0.9500 .
C12 C13 1.3803(10) .
C12 H12A 0.9500 .
C13 C14 1.510(5) .
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 H18A 0.9500 .
C19 C20 1.3900 .
C19 C21 1.520(11) .
C20 H20A 0.9500 .
C31 C32 1.438(12) .
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 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C37 H37A 0.9500 .
C38 C39 1.515(5) .
C39 C40 1.3801(10) .
C40 C41 1.3798(10) .
C40 H40A 0.9500 .
C41 C42 1.3800(10) .
C41 H41A 0.9500 .
C42 C43 1.3801(10) .
C42 H42A 0.9500 .
C43 C44 1.506(5) .
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 H48A 0.9500 .
C49 C50 1.3900 .
C49 C51 1.477(10) .
C50 H50A 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 -0.017 -0.013 0.000 23739 9262 ' '
