#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:04:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219702.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_7219702
loop_
_publ_author_name
'Kim, Doeon'
'Kim, Byung Joo'
'Noh, Tae Hwan'
'Jung, Ok-Sang'
_publ_section_title
;
 New topological 3D copper(ii) coordination networks: catechol oxidation
 catalysis and solvent adsorption via porous properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2583
_journal_paper_doi               10.1039/C5CE00087D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C120 H102 Cl6 Cu3 N18 O48'
_chemical_formula_weight         2967.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 129.772(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.1895(11)
_cell_length_b                   20.6334(4)
_cell_length_c                   27.0979(8)
_cell_measurement_reflns_used    8167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.58
_cell_measurement_theta_min      2.36
_cell_volume                     17700.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω 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  0.0756
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            145002
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6084
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         17337
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      5.388
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0942
_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)+(0.1653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2965
_reflns_number_gt                6902
_reflns_number_total             17337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00087d2.cif
_cod_data_source_block           CuClO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7219701--7219703.cif.
;
_cod_original_cell_volume        17700.8(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.7499(2) 0.7500 0.0613(17) Uani 1 2 d S
Cu2 Cu 0.25288(12) 0.99004(19) 0.1136(2) 0.0820(17) Uani 1 1 d .
Cl1 Cl 0.6117(5) 0.9780(7) 0.9008(8) 0.149(5) Uani 1 1 d D
Cl2 Cl 0.8635(9) 1.1295(16) 0.8545(13) 0.301(14) Uani 1 1 d D
Cl3 Cl 0.708(3) 0.726(4) 0.220(4) 1.31(4) Uani 1 1 d DU
O1 O 0.4876(10) 0.5220(10) 0.9296(13) 0.105(9) Uani 1 1 d .
O2 O 0.5395(7) 0.4810(10) 0.9326(11) 0.077(6) Uani 1 1 d .
O3 O 0.4044(8) 0.2749(12) 1.0170(13) 0.099(8) Uani 1 1 d .
O4 O 0.4170(7) 0.3354(9) 0.9623(10) 0.071(6) Uani 1 1 d .
O5 O 0.3930(16) 0.247(2) 0.672(2) 0.23(3) Uani 1 1 d .
O6 O 0.4182(9) 0.2317(13) 0.7730(14) 0.110(9) Uani 1 1 d .
O7 O 0.4796(9) 0.9707(10) 0.5358(13) 0.094(8) Uani 1 1 d .
O8 O 0.5274(8) 1.0198(10) 0.6303(11) 0.084(7) Uani 1 1 d .
O9 O 0.4272(13) 1.314(2) 0.615(2) 0.154(15) Uani 1 1 d .
O10 O 0.3870(14) 1.2361(19) 0.5484(17) 0.159(16) Uani 1 1 d .
O11 O 0.4170(8) 1.2127(13) 0.3025(12) 0.103(8) Uani 1 1 d .
O12 O 0.4025(8) 1.1859(11) 0.3656(11) 0.091(7) Uani 1 1 d .
O13 O 0.5818(18) 1.000(4) 0.921(4) 0.55(10) Uani 1 1 d D
O14 O 0.6620(10) 1.003(4) 0.958(3) 0.40(5) Uani 1 1 d D
O15 O 0.611(3) 0.8963(10) 0.894(5) 0.82(16) Uani 1 1 d DU
O16 O 0.592(2) 1.012(5) 0.830(2) 0.68(12) Uani 1 1 d DU
O17 O 0.909(2) 1.129(6) 0.867(5) 0.93(5) Uani 1 1 d DU
O18 O 0.829(3) 1.180(5) 0.792(4) 0.62(10) Uani 1 1 d DU
O19 O 0.873(3) 1.156(5) 0.921(3) 0.62(12) Uani 1 1 d D
O20 O 0.843(4) 1.054(3) 0.837(5) 0.80(16) Uani 1 1 d DU
O21 O 0.714(5) 0.645(5) 0.223(7) 1.33(15) Uani 1 1 d DU
O22 O 0.720(3) 0.752(4) 0.290(4) 0.43(6) Uani 1 1 d D
O23 O 0.657(5) 0.745(10) 0.158(4) 1.43(18) Uani 1 1 d DU
O24 O 0.740(8) 0.763(11) 0.210(12) 2.0(4) Uani 1 1 d DU
N1 N 0.5039(8) 0.6788(10) 0.8054(11) 0.060(6) Uani 1 1 d .
N2 N 0.2943(9) 0.4481(13) 0.9141(13) 0.076(7) Uani 1 1 d .
N3 N 0.2998(9) 0.0744(13) 0.6466(15) 0.079(8) Uani 1 1 d .
N4 N 0.5010(8) 0.8201(9) 0.6982(11) 0.056(6) Uani 1 1 d .
N5 N 0.2917(10) 1.4228(13) 0.4466(15) 0.081(8) Uani 1 1 d .
N6 N 0.2969(8) 1.0567(12) 0.1747(13) 0.074(7) Uani 1 1 d .
N7 N 0.4211(12) 0.7541(13) 0.6739(16) 0.085(9) Uani 1 1 d .
N8 N 0.7503(12) 1.452(2) 0.2028(19) 0.118(13) Uani 1 1 d D
N9 N 0.2530(9) 1.0275(16) 0.0270(17) 0.095(9) Uani 1 1 d .
C1 C 0.5344(10) 0.6343(14) 0.8318(15) 0.069(8) Uani 1 1 d .
H1A H 0.5546 0.6379 0.8256 0.083 Uiso 1 1 calc R
C2 C 0.5375(10) 0.5837(13) 0.8674(14) 0.063(8) Uani 1 1 d .
H2A H 0.5596 0.5527 0.8854 0.075 Uiso 1 1 calc R
C3 C 0.5090(10) 0.5778(12) 0.8771(14) 0.059(7) Uani 1 1 d .
C4 C 0.4782(10) 0.6229(14) 0.8509(14) 0.065(8) Uani 1 1 d .
H4A H 0.4578 0.6204 0.8566 0.078 Uiso 1 1 calc R
C5 C 0.4769(10) 0.6732(13) 0.8152(15) 0.063(8) Uani 1 1 d .
H5A H 0.4552 0.7048 0.7971 0.076 Uiso 1 1 calc R
C6 C 0.5115(13) 0.5240(15) 0.9156(17) 0.078(10) Uani 1 1 d .
C7 C 0.5472(11) 0.4305(15) 0.9770(16) 0.089(11) Uani 1 1 d .
H7A H 0.5493 0.4508 1.0121 0.106 Uiso 1 1 calc R
H7B H 0.5745 0.4092 0.9965 0.106 Uiso 1 1 calc R
C8 C 0.3250(12) 0.4651(16) 0.9130(18) 0.085(10) Uani 1 1 d .
H8A H 0.3242 0.5069 0.8975 0.102 Uiso 1 1 calc R
C9 C 0.3579(11) 0.4245(16) 0.9333(15) 0.078(9) Uani 1 1 d .
H9A H 0.3784 0.4378 0.9297 0.093 Uiso 1 1 calc R
C10 C 0.3614(9) 0.3658(14) 0.9586(14) 0.062(8) Uani 1 1 d .
C11 C 0.3306(12) 0.3482(17) 0.9616(18) 0.088(10) Uani 1 1 d .
H11A H 0.3324 0.3082 0.9806 0.106 Uiso 1 1 calc R
C12 C 0.2972(12) 0.3894(19) 0.937(2) 0.096(11) Uani 1 1 d .
H12A H 0.2749 0.3751 0.9361 0.115 Uiso 1 1 calc R
C13 C 0.3964(11) 0.3202(16) 0.9827(16) 0.072(9) Uani 1 1 d .
C14 C 0.4514(10) 0.2910(14) 0.9811(16) 0.076(9) Uani 1 1 d .
H14A H 0.4746 0.2929 1.0281 0.091 Uiso 1 1 calc R
H14B H 0.4408 0.2459 0.9692 0.091 Uiso 1 1 calc R
C15 C 0.3046(14) 0.100(2) 0.6066(19) 0.110(13) Uani 1 1 d .
H15A H 0.2875 0.0852 0.5635 0.131 Uiso 1 1 calc R
C16 C 0.3348(14) 0.149(2) 0.627(2) 0.123(16) Uani 1 1 d .
H16A H 0.3366 0.1701 0.5978 0.148 Uiso 1 1 calc R
C17 C 0.3610(12) 0.165(2) 0.690(2) 0.097(12) Uani 1 1 d .
C18 C 0.3563(12) 0.1396(18) 0.7303(18) 0.090(11) Uani 1 1 d .
H18A H 0.3735 0.1534 0.7738 0.108 Uiso 1 1 calc R
C19 C 0.3265(12) 0.0940(19) 0.7079(18) 0.092(11) Uani 1 1 d .
H19A H 0.3242 0.0745 0.7373 0.111 Uiso 1 1 calc R
C20 C 0.393(2) 0.220(3) 0.712(3) 0.16(2) Uani 1 1 d .
C21 C 0.4520(16) 0.278(2) 0.796(2) 0.136(18) Uani 1 1 d .
H21A H 0.4415 0.3137 0.7646 0.163 Uiso 1 1 calc R
H21B H 0.4759 0.2568 0.8027 0.163 Uiso 1 1 calc R
C22 C 0.4661(11) 0.3052(16) 0.8576(17) 0.083(10) Uani 1 1 d .
C23 C 0.4959(12) 0.3522(16) 0.8855(19) 0.082(10) Uani 1 1 d .
H23A H 0.5058 0.3669 0.8640 0.098 Uiso 1 1 calc R
C24 C 0.5127(9) 0.3799(13) 0.9443(15) 0.063(8) Uani 1 1 d .
C25 C 0.4975(10) 0.3592(13) 0.9736(16) 0.070(9) Uani 1 1 d .
H25A H 0.5084 0.3779 1.0136 0.084 Uiso 1 1 calc R
C26 C 0.4666(10) 0.3116(14) 0.9472(16) 0.065(8) Uani 1 1 d .
C27 C 0.4505(11) 0.2855(15) 0.8883(17) 0.075(9) Uani 1 1 d .
H27A H 0.4287 0.2539 0.8686 0.090 Uiso 1 1 calc R
C28 C 0.4749(9) 0.8196(13) 0.6343(14) 0.057(7) Uani 1 1 d .
H28A H 0.4557 0.7846 0.6122 0.068 Uiso 1 1 calc R
C29 C 0.4746(10) 0.8673(13) 0.5996(14) 0.064(8) Uani 1 1 d .
H29A H 0.4558 0.8652 0.5541 0.077 Uiso 1 1 calc R
C30 C 0.5026(10) 0.9197(13) 0.6321(15) 0.058(7) Uani 1 1 d .
C31 C 0.5296(9) 0.9199(12) 0.6972(14) 0.055(7) Uani 1 1 d .
H31A H 0.5488 0.9549 0.7202 0.066 Uiso 1 1 calc R
C32 C 0.5292(10) 0.8694(13) 0.7297(15) 0.062(8) Uani 1 1 d .
H32A H 0.5490 0.8689 0.7753 0.074 Uiso 1 1 calc R
C33 C 0.5005(12) 0.9728(15) 0.593(2) 0.071(9) Uani 1 1 d .
C34 C 0.5329(12) 1.0717(16) 0.5986(19) 0.091(11) Uani 1 1 d .
H34A H 0.5348 1.0524 0.5671 0.109 Uiso 1 1 calc R
H34B H 0.5595 1.0954 0.6310 0.109 Uiso 1 1 calc R
C35 C 0.3229(12) 1.4376(18) 0.5062(19) 0.092(11) Uani 1 1 d .
H35A H 0.3223 1.4786 0.5216 0.110 Uiso 1 1 calc R
C36 C 0.3572(13) 1.397(2) 0.549(2) 0.102(12) Uani 1 1 d .
H36A H 0.3789 1.4095 0.5923 0.123 Uiso 1 1 calc R
C37 C 0.3585(14) 1.340(2) 0.527(2) 0.093(11) Uani 1 1 d .
C38 C 0.3268(16) 1.324(2) 0.466(2) 0.115(14) Uani 1 1 d .
H38A H 0.3272 1.2835 0.4490 0.138 Uiso 1 1 calc R
C39 C 0.2920(14) 1.368(2) 0.426(2) 0.108(13) Uani 1 1 d .
H39A H 0.2688 1.3556 0.3831 0.130 Uiso 1 1 calc R
C40 C 0.3940(17) 1.293(3) 0.569(3) 0.117(16) Uani 1 1 d .
C41 C 0.420(2) 1.189(3) 0.588(3) 0.18(3) Uani 1 1 d .
H41A H 0.4078 1.1467 0.5864 0.212 Uiso 1 1 calc R
H41B H 0.4397 1.2036 0.6333 0.212 Uiso 1 1 calc R
C42 C 0.3267(11) 1.0721(17) 0.1723(16) 0.083(10) Uani 1 1 d .
H42A H 0.3262 1.0542 0.1395 0.099 Uiso 1 1 calc R
C43 C 0.3594(11) 1.1146(19) 0.2172(18) 0.090(11) Uani 1 1 d .
H43A H 0.3809 1.1241 0.2148 0.108 Uiso 1 1 calc R
C44 C 0.3610(10) 1.1425(15) 0.2644(14) 0.064(8) Uani 1 1 d .
C45 C 0.3288(12) 1.1259(18) 0.2651(17) 0.089(11) Uani 1 1 d .
H45A H 0.3287 1.1430 0.2976 0.107 Uiso 1 1 calc R
C46 C 0.2970(12) 1.0852(19) 0.2197(19) 0.091(11) Uani 1 1 d .
H46A H 0.2744 1.0768 0.2198 0.110 Uiso 1 1 calc R
C47 C 0.3956(11) 1.1838(15) 0.3115(17) 0.071(9) Uani 1 1 d .
C48 C 0.4377(12) 1.2233(17) 0.4180(14) 0.092(12) Uani 1 1 d .
H48A H 0.4290 1.2688 0.4149 0.111 Uiso 1 1 calc R
H48B H 0.4610 1.2228 0.4163 0.111 Uiso 1 1 calc R
C49 C 0.4964(12) 1.1180(14) 0.5649(17) 0.076(9) Uani 1 1 d .
C50 C 0.4761(13) 1.1346(16) 0.5891(17) 0.090(11) Uani 1 1 d .
H50A H 0.4840 1.1133 0.6264 0.109 Uiso 1 1 calc R
C51 C 0.4452(15) 1.1804(17) 0.5605(18) 0.105(14) Uani 1 1 d .
C52 C 0.4314(13) 1.2103(16) 0.5028(18) 0.093(11) Uani 1 1 d .
H52A H 0.4087 1.2405 0.4812 0.112 Uiso 1 1 calc R
C53 C 0.4518(13) 1.1944(15) 0.4783(16) 0.081(11) Uani 1 1 d .
C54 C 0.4835(12) 1.1492(15) 0.5098(16) 0.077(10) Uani 1 1 d .
H54A H 0.4972 1.1387 0.4930 0.092 Uiso 1 1 calc R
C55 C 0.3885(17) 0.766(2) 0.637(2) 0.114(16) Uani 1 1 d .
C56 C 0.348(2) 0.788(4) 0.584(3) 0.29(6) Uani 1 1 d .
H56A H 0.3267 0.7555 0.5732 0.349 Uiso 1 1 calc R
H56B H 0.3464 0.7957 0.5473 0.349 Uiso 1 1 calc R
H56C H 0.3416 0.8288 0.5958 0.349 Uiso 1 1 calc R
C57 C 0.7506(14) 1.452(2) 0.242(2) 0.12(2) Uani 1 1 d D
C58 C 0.744(3) 1.458(8) 0.290(3) 0.45(11) Uani 1 1 d D
H58A H 0.7599 1.4234 0.3216 0.541 Uiso 1 1 calc R
H58B H 0.7141 1.4541 0.2678 0.541 Uiso 1 1 calc R
H58C H 0.7547 1.5002 0.3108 0.541 Uiso 1 1 calc R
C59 C 0.2554(14) 1.045(2) -0.009(2) 0.110(16) Uani 1 1 d .
C60 C 0.258(2) 1.059(4) -0.058(3) 0.23(4) Uani 1 1 d .
H60A H 0.2708 1.1020 -0.0501 0.274 Uiso 1 1 calc R
H60B H 0.2295 1.0592 -0.0999 0.274 Uiso 1 1 calc R
H60C H 0.2753 1.0264 -0.0576 0.274 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N1 87.5(12) . 2_656
N1 Cu1 N4 91.7(9) . 2_656
N1 Cu1 N4 175.5(10) 2_656 2_656
N1 Cu1 N4 175.5(10) . .
N1 Cu1 N4 91.7(9) 2_656 .
N4 Cu1 N4 89.3(12) 2_656 .
N6 Cu2 N3 89.0(11) . 6_565
N6 Cu2 N2 91.1(11) . 7_566
N3 Cu2 N2 175.5(12) 6_565 7_566
N6 Cu2 N5 178.7(12) . 4_545
N3 Cu2 N5 91.4(11) 6_565 4_545
N2 Cu2 N5 88.4(11) 7_566 4_545
N6 Cu2 N9 91.1(11) . .
N3 Cu2 N9 92.5(12) 6_565 .
N2 Cu2 N9 92.0(11) 7_566 .
N5 Cu2 N9 90.1(12) 4_545 .
O14 Cl1 O13 109.5(8) . .
O14 Cl1 O15 109.5(8) . .
O13 Cl1 O15 109.5(8) . .
O14 Cl1 O16 109.4(8) . .
O13 Cl1 O16 109.5(8) . .
O15 Cl1 O16 109.4(8) . .
O17 Cl2 O20 109.6(8) . .
O17 Cl2 O19 109.5(8) . .
O20 Cl2 O19 109.5(8) . .
O17 Cl2 O18 109.5(8) . .
O20 Cl2 O18 109.5(8) . .
O19 Cl2 O18 109.4(8) . .
O22 Cl3 O24 109.5(8) . .
O22 Cl3 O21 109.5(8) . .
O24 Cl3 O21 109.5(8) . .
O22 Cl3 O23 109.4(8) . .
O24 Cl3 O23 109.5(8) . .
O21 Cl3 O23 109.5(8) . .
C6 O2 C7 117(3) . .
C13 O4 C14 116(2) . .
C20 O6 C21 116(3) . .
C33 O8 C34 117(3) . .
C40 O10 C41 118(5) . .
C47 O12 C48 119(3) . .
C5 N1 C1 118(3) . .
C5 N1 Cu1 123(2) . .
C1 N1 Cu1 120(2) . .
C12 N2 C8 116(3) . .
C12 N2 Cu2 122(2) . 7_566
C8 N2 Cu2 122(2) . 7_566
C15 N3 C19 117(3) . .
C15 N3 Cu2 120(3) . 6_566
C19 N3 Cu2 123(3) . 6_566
C28 N4 C32 118(2) . .
C28 N4 Cu1 122.5(18) . .
C32 N4 Cu1 119.0(19) . .
C39 N5 C35 118(3) . .
C39 N5 Cu2 121(3) . 4
C35 N5 Cu2 120(2) . 4
C42 N6 C46 118(3) . .
C42 N6 Cu2 120(2) . .
C46 N6 Cu2 121(2) . .
C59 N9 Cu2 176(4) . .
N1 C1 C2 122(3) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 120(3) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C4 C3 C2 118(3) . .
C4 C3 C6 120(3) . .
C2 C3 C6 122(3) . .
C3 C4 C5 119(3) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
N1 C5 C4 123(3) . .
N1 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
O1 C6 O2 124(3) . .
O1 C6 C3 121(3) . .
O2 C6 C3 114(3) . .
O2 C7 C24 112(3) . .
O2 C7 H7A 109.1 . .
C24 C7 H7A 109.1 . .
O2 C7 H7B 109.1 . .
C24 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
N2 C8 C9 123(3) . .
N2 C8 H8A 118.7 . .
C9 C8 H8A 118.7 . .
C10 C9 C8 120(3) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C11 118(3) . .
C9 C10 C13 123(3) . .
C11 C10 C13 119(3) . .
C12 C11 C10 119(3) . .
C12 C11 H11A 120.5 . .
C10 C11 H11A 120.5 . .
N2 C12 C11 124(3) . .
N2 C12 H12A 118.2 . .
C11 C12 H12A 118.2 . .
O3 C13 O4 125(3) . .
O3 C13 C10 123(3) . .
O4 C13 C10 112(3) . .
C26 C14 O4 108(2) . .
C26 C14 H14A 110.1 . .
O4 C14 H14A 110.1 . .
C26 C14 H14B 110.1 . .
O4 C14 H14B 110.1 . .
H14A C14 H14B 108.5 . .
N3 C15 C16 121(4) . .
N3 C15 H15A 119.4 . .
C16 C15 H15A 119.4 . .
C17 C16 C15 117(4) . .
C17 C16 H16A 121.3 . .
C15 C16 H16A 121.3 . .
C18 C17 C16 121(4) . .
C18 C17 C20 122(4) . .
C16 C17 C20 117(4) . .
C17 C18 C19 118(4) . .
C17 C18 H18A 120.8 . .
C19 C18 H18A 120.8 . .
N3 C19 C18 124(3) . .
N3 C19 H19A 118.0 . .
C18 C19 H19A 118.0 . .
O5 C20 O6 127(4) . .
O5 C20 C17 119(5) . .
O6 C20 C17 114(4) . .
O6 C21 C22 108(3) . .
O6 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
O6 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
C23 C22 C27 118(3) . .
C23 C22 C21 117(3) . .
C27 C22 C21 124(3) . .
C22 C23 C24 123(3) . .
C22 C23 H23A 118.6 . .
C24 C23 H23A 118.6 . .
C25 C24 C23 118(3) . .
C25 C24 C7 119(3) . .
C23 C24 C7 123(3) . .
C24 C25 C26 122(3) . .
C24 C25 H25A 118.8 . .
C26 C25 H25A 118.8 . .
C27 C26 C25 118(3) . .
C27 C26 C14 122(3) . .
C25 C26 C14 120(3) . .
C26 C27 C22 120(3) . .
C26 C27 H27A 119.8 . .
C22 C27 H27A 119.8 . .
N4 C28 C29 123(3) . .
N4 C28 H28A 118.7 . .
C29 C28 H28A 118.7 . .
C28 C29 C30 119(3) . .
C28 C29 H29A 120.5 . .
C30 C29 H29A 120.5 . .
C31 C30 C29 119(3) . .
C31 C30 C33 123(3) . .
C29 C30 C33 118(3) . .
C30 C31 C32 120(3) . .
C30 C31 H31A 120.1 . .
C32 C31 H31A 120.1 . .
N4 C32 C31 121(3) . .
N4 C32 H32A 119.3 . .
C31 C32 H32A 119.3 . .
O7 C33 O8 125(3) . .
O7 C33 C30 124(3) . .
O8 C33 C30 111(3) . .
O8 C34 C49 111(3) . .
O8 C34 H34A 109.5 . .
C49 C34 H34A 109.5 . .
O8 C34 H34B 109.5 . .
C49 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
N5 C35 C36 124(4) . .
N5 C35 H35A 117.9 . .
C36 C35 H35A 117.9 . .
C37 C36 C35 118(4) . .
C37 C36 H36A 121.2 . .
C35 C36 H36A 121.2 . .
C38 C37 C36 119(4) . .
C38 C37 C40 119(4) . .
C36 C37 C40 121(5) . .
C37 C38 C39 119(4) . .
C37 C38 H38A 120.5 . .
C39 C38 H38A 120.5 . .
N5 C39 C38 121(4) . .
N5 C39 H39A 119.3 . .
C38 C39 H39A 119.3 . .
O9 C40 O10 126(6) . .
O9 C40 C37 118(6) . .
O10 C40 C37 115(5) . .
O10 C41 C51 108(3) . .
O10 C41 H41A 110.2 . .
C51 C41 H41A 110.2 . .
O10 C41 H41B 110.2 . .
C51 C41 H41B 110.2 . .
H41A C41 H41B 108.5 . .
N6 C42 C43 121(3) . .
N6 C42 H42A 119.3 . .
C43 C42 H42A 119.3 . .
C44 C43 C42 121(3) . .
C44 C43 H43A 119.3 . .
C42 C43 H43A 119.3 . .
C43 C44 C45 116(3) . .
C43 C44 C47 121(3) . .
C45 C44 C47 123(3) . .
C46 C45 C44 121(3) . .
C46 C45 H45A 119.6 . .
C44 C45 H45A 119.6 . .
N6 C46 C45 122(3) . .
N6 C46 H46A 119.0 . .
C45 C46 H46A 119.0 . .
O11 C47 O12 123(3) . .
O11 C47 C44 123(3) . .
O12 C47 C44 113(3) . .
O12 C48 C53 108(2) . .
O12 C48 H48A 110.1 . .
C53 C48 H48A 110.1 . .
O12 C48 H48B 110.1 . .
C53 C48 H48B 110.1 . .
H48A C48 H48B 108.4 . .
C54 C49 C50 118(3) . .
C54 C49 C34 120(3) . .
C50 C49 C34 123(3) . .
C51 C50 C49 122(3) . .
C51 C50 H50A 119.2 . .
C49 C50 H50A 119.2 . .
C50 C51 C52 120(4) . .
C50 C51 C41 117(3) . .
C52 C51 C41 122(4) . .
C53 C52 C51 119(4) . .
C53 C52 H52A 120.7 . .
C51 C52 H52A 120.7 . .
C54 C53 C52 119(3) . .
C54 C53 C48 121(4) . .
C52 C53 C48 120(4) . .
C53 C54 C49 123(3) . .
C53 C54 H54A 118.5 . .
C49 C54 H54A 118.5 . .
N7 C55 C56 171(8) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N8 C57 C58 170(6) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N9 C59 C60 173(6) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.03(2) .
Cu1 N1 2.03(2) 2_656
Cu1 N4 2.03(2) 2_656
Cu1 N4 2.03(2) .
Cu2 N6 2.02(3) .
Cu2 N3 2.02(3) 6_565
Cu2 N2 2.02(3) 7_566
Cu2 N5 2.03(3) 4_545
Cu2 N9 2.47(4) .
Cl1 O14 1.691(11) .
Cl1 O13 1.692(10) .
Cl1 O15 1.693(10) .
Cl1 O16 1.694(10) .
Cl2 O17 1.692(10) .
Cl2 O20 1.693(10) .
Cl2 O19 1.693(10) .
Cl2 O18 1.694(10) .
Cl3 O22 1.697(10) .
Cl3 O24 1.697(10) .
Cl3 O21 1.698(10) .
Cl3 O23 1.699(10) .
O1 C6 1.26(4) .
O2 C6 1.28(4) .
O2 C7 1.46(3) .
O3 C13 1.21(4) .
O4 C13 1.31(4) .
O4 C14 1.48(3) .
O5 C20 1.22(6) .
O6 C20 1.30(6) .
O6 C21 1.46(4) .
O7 C33 1.19(4) .
O8 C33 1.33(4) .
O8 C34 1.48(3) .
O9 C40 1.19(5) .
O10 C40 1.26(6) .
O10 C41 1.45(5) .
O11 C47 1.21(3) .
O12 C47 1.30(4) .
O12 C48 1.44(3) .
N1 C5 1.30(3) .
N1 C1 1.33(3) .
N2 C12 1.33(4) .
N2 C8 1.33(4) .
N2 Cu2 2.02(3) 7_566
N3 C15 1.33(4) .
N3 C19 1.34(4) .
N3 Cu2 2.02(3) 6_566
N4 C28 1.33(3) .
N4 C32 1.36(3) .
N5 C39 1.27(4) .
N5 C35 1.30(4) .
N5 Cu2 2.03(3) 4
N6 C42 1.31(4) .
N6 C46 1.35(4) .
N7 C55 1.07(5) .
N8 C57 1.056(10) .
N9 C59 1.09(5) .
C1 C2 1.37(4) .
C1 H1A 0.9500 .
C2 C3 1.36(4) .
C2 H2A 0.9500 .
C3 C4 1.35(4) .
C3 C6 1.48(4) .
C4 C5 1.40(4) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C24 1.51(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.37(4) .
C8 H8A 0.9500 .
C9 C10 1.35(4) .
C9 H9A 0.9500 .
C10 C11 1.37(4) .
C10 C13 1.48(4) .
C11 C12 1.37(5) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C14 C26 1.47(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.41(5) .
C15 H15A 0.9500 .
C16 C17 1.36(5) .
C16 H16A 0.9500 .
C17 C18 1.32(5) .
C17 C20 1.55(6) .
C18 C19 1.34(5) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C21 C22 1.47(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.35(4) .
C22 C27 1.40(4) .
C23 C24 1.39(4) .
C23 H23A 0.9500 .
C24 C25 1.36(4) .
C25 C26 1.39(4) .
C25 H25A 0.9500 .
C26 C27 1.39(4) .
C27 H27A 0.9500 .
C28 C29 1.36(4) .
C28 H28A 0.9500 .
C29 C30 1.41(4) .
C29 H29A 0.9500 .
C30 C31 1.36(4) .
C30 C33 1.49(4) .
C31 C32 1.37(4) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C34 C49 1.50(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.39(5) .
C35 H35A 0.9500 .
C36 C37 1.34(5) .
C36 H36A 0.9500 .
C37 C38 1.33(5) .
C37 C40 1.50(6) .
C38 C39 1.44(5) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C41 C51 1.63(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.40(5) .
C42 H42A 0.9500 .
C43 C44 1.36(4) .
C43 H43A 0.9500 .
C44 C45 1.38(4) .
C44 C47 1.44(4) .
C45 C46 1.37(5) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C48 C53 1.47(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C54 1.38(4) .
C49 C50 1.40(5) .
C50 C51 1.36(5) .
C50 H50A 0.9500 .
C51 C52 1.42(5) .
C52 C53 1.40(5) .
C52 H52A 0.9500 .
C53 C54 1.37(5) .
C54 H54A 0.9500 .
C55 C56 1.41(7) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.471(10) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.43(7) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
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 0.304 0.376 0.054 2675 860 ' '
2 0.804 0.876 0.054 2675 860 ' '
3 0.500 0.890 0.250 76 32 ' '
4 1.000 0.390 0.250 76 32 ' '
5 0.500 0.110 0.750 76 32 ' '
6 1.000 0.610 0.750 76 32 ' '
