#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:14:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179915 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021020.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_7021020
loop_
_publ_author_name
'Zhang, Li'
'Xu, Guan-Cheng'
'Yang, Yun'
'Guo, Ji-Xi'
'Jia, Dian-Zeng'
_publ_section_title
;
 Syntheses, structure diversity and properties of complexes with 4-acyl
 pyrazolone salicylidene hydrazide derivatives.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4248
_journal_page_last               4257
_journal_paper_doi               10.1039/c2dt32641h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C60 H44 Cu2 N8 O6'
_chemical_formula_sum            'C60 H44 Cu2 N8 O6'
_chemical_formula_weight         1100.11
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.930(7)
_cell_length_b                   12.300(3)
_cell_length_c                   24.969(5)
_cell_measurement_reflns_used    19934
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.145
_cell_volume                     10242(4)
_computing_cell_refinement       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-axis SPIDER'
_diffrn_measurement_method       'ω oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39646
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.8558
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0489
_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)+(0.0609P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                5454
_reflns_number_total             9481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32641h.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        10243(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7021020
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 0.425773(15) 0.45681(3) 0.325214(17) 0.03959(16) Uani 1 1 d .
Cu2 Cu 0.396890(15) 0.95781(3) 0.219265(18) 0.04011(16) Uani 1 1 d .
C1 C 0.44782(14) 0.2648(3) 0.17414(16) 0.0501(11) Uani 1 1 d .
H1 H 0.4369 0.3269 0.1868 0.060 Uiso 1 1 calc R
C2 C 0.46092(16) 0.2665(4) 0.12541(18) 0.0646(14) Uani 1 1 d .
H2 H 0.4592 0.3305 0.1053 0.078 Uiso 1 1 calc R
C3 C 0.47655(15) 0.1752(4) 0.10584(18) 0.0626(13) Uani 1 1 d .
H3 H 0.4845 0.1762 0.0721 0.075 Uiso 1 1 calc R
C4 C 0.48034(14) 0.0820(3) 0.13684(18) 0.0548(12) Uani 1 1 d .
H4 H 0.4914 0.0202 0.1242 0.066 Uiso 1 1 calc R
C5 C 0.46796(12) 0.0788(3) 0.18629(16) 0.0439(10) Uani 1 1 d .
H5 H 0.4710 0.0159 0.2073 0.053 Uiso 1 1 calc R
C6 C 0.45095(12) 0.1708(3) 0.20402(14) 0.0364(9) Uani 1 1 d .
C7 C 0.43325(11) 0.2456(3) 0.29134(14) 0.0357(9) Uani 1 1 d .
C8 C 0.41929(12) 0.1965(3) 0.33537(14) 0.0371(9) Uani 1 1 d .
C9 C 0.41430(12) 0.0852(3) 0.32062(15) 0.0395(10) Uani 1 1 d .
C10 C 0.39704(13) -0.0079(3) 0.34760(16) 0.0483(11) Uani 1 1 d .
H10A H 0.4140 -0.0711 0.3469 0.058 Uiso 1 1 calc R
H10B H 0.3975 0.0107 0.3855 0.058 Uiso 1 1 calc R
C11 C 0.35495(14) -0.0372(3) 0.32164(16) 0.0496(11) Uani 1 1 d .
C12 C 0.33032(16) 0.0290(4) 0.2864(2) 0.0688(14) Uani 1 1 d .
H12 H 0.3402 0.0958 0.2775 0.083 Uiso 1 1 calc R
C13 C 0.29154(18) 0.0016(6) 0.2636(2) 0.0899(18) Uani 1 1 d .
H13 H 0.2759 0.0478 0.2389 0.108 Uiso 1 1 calc R
C14 C 0.2766(2) -0.0941(7) 0.2779(3) 0.110(2) Uani 1 1 d .
H14 H 0.2502 -0.1127 0.2636 0.132 Uiso 1 1 calc R
C15 C 0.2999(2) -0.1632(6) 0.3129(3) 0.112(2) Uani 1 1 d .
H15 H 0.2893 -0.2288 0.3223 0.135 Uiso 1 1 calc R
C16 C 0.33974(19) -0.1359(4) 0.3350(2) 0.0846(17) Uani 1 1 d .
H16 H 0.3558 -0.1837 0.3583 0.102 Uiso 1 1 calc R
C17 C 0.41211(12) 0.2545(3) 0.38249(14) 0.0379(9) Uani 1 1 d .
C18 C 0.40191(15) 0.1955(3) 0.43048(16) 0.0470(11) Uani 1 1 d .
C19 C 0.36392(17) 0.2024(4) 0.4432(2) 0.0690(14) Uani 1 1 d .
H19 H 0.3444 0.2447 0.4219 0.083 Uiso 1 1 calc R
C20 C 0.3550(2) 0.1462(4) 0.4876(2) 0.0853(18) Uani 1 1 d .
H20 H 0.3295 0.1508 0.4961 0.102 Uiso 1 1 calc R
C21 C 0.3837(3) 0.0842(4) 0.5190(2) 0.089(2) Uani 1 1 d .
H21 H 0.3776 0.0464 0.5487 0.106 Uiso 1 1 calc R
C22 C 0.4208(2) 0.0775(4) 0.50700(19) 0.0793(18) Uani 1 1 d .
H22 H 0.4403 0.0351 0.5286 0.095 Uiso 1 1 calc R
C23 C 0.43013(16) 0.1330(3) 0.46301(17) 0.0611(13) Uani 1 1 d .
H23 H 0.4559 0.1281 0.4553 0.073 Uiso 1 1 calc R
C24 C 0.40879(13) 0.5220(3) 0.41890(15) 0.0454(11) Uani 1 1 d .
C25 C 0.39730(14) 0.5947(3) 0.46029(15) 0.0484(11) Uani 1 1 d .
C26 C 0.40112(18) 0.7069(3) 0.45407(19) 0.0751(16) Uani 1 1 d .
H26 H 0.4127 0.7341 0.4259 0.090 Uiso 1 1 calc R
C27 C 0.3877(2) 0.7775(4) 0.4899(2) 0.0916(19) Uani 1 1 d .
H27 H 0.3899 0.8522 0.4855 0.110 Uiso 1 1 calc R
C28 C 0.37118(19) 0.7377(5) 0.5317(2) 0.0880(18) Uani 1 1 d .
H28 H 0.3620 0.7859 0.5554 0.106 Uiso 1 1 calc R
C29 C 0.36782(16) 0.6285(4) 0.53946(19) 0.0734(15) Uani 1 1 d .
H29 H 0.3568 0.6025 0.5684 0.088 Uiso 1 1 calc R
C30 C 0.38102(15) 0.5566(4) 0.50360(18) 0.0578(12) Uani 1 1 d .
C31 C 0.49148(15) 0.7646(3) 0.3411(2) 0.0748(17) Uani 1 1 d .
H31 H 0.4755 0.8265 0.3352 0.090 Uiso 1 1 calc R
C32 C 0.52710(18) 0.7668(4) 0.3780(2) 0.102(2) Uani 1 1 d .
H32 H 0.5354 0.8310 0.3964 0.122 Uiso 1 1 calc R
C33 C 0.55024(16) 0.6759(4) 0.3879(2) 0.0766(17) Uani 1 1 d .
H33 H 0.5736 0.6770 0.4141 0.092 Uiso 1 1 calc R
C34 C 0.53921(14) 0.5842(4) 0.35944(18) 0.0581(12) Uani 1 1 d .
H34 H 0.5554 0.5229 0.3654 0.070 Uiso 1 1 calc R
C35 C 0.50404(13) 0.5805(3) 0.32158(16) 0.0459(10) Uani 1 1 d .
H35 H 0.4968 0.5174 0.3017 0.055 Uiso 1 1 calc R
C36 C 0.47979(12) 0.6712(3) 0.31348(14) 0.0388(10) Uani 1 1 d .
C37 C 0.42064(11) 0.7464(3) 0.24703(14) 0.0357(9) Uani 1 1 d .
C38 C 0.38647(11) 0.6967(3) 0.21544(13) 0.0337(9) Uani 1 1 d .
C39 C 0.39011(12) 0.5854(3) 0.22909(14) 0.0352(9) Uani 1 1 d .
C40 C 0.36211(12) 0.4922(3) 0.21381(15) 0.0398(10) Uani 1 1 d .
H40A H 0.3770 0.4307 0.2036 0.048 Uiso 1 1 calc R
H40B H 0.3421 0.5123 0.1824 0.048 Uiso 1 1 calc R
C41 C 0.34122(12) 0.4589(3) 0.25989(16) 0.0444(10) Uani 1 1 d .
C42 C 0.32963(15) 0.5357(4) 0.2949(2) 0.0664(14) Uani 1 1 d .
H42 H 0.3352 0.6088 0.2902 0.080 Uiso 1 1 calc R
C43 C 0.31005(17) 0.5057(4) 0.3363(2) 0.0788(15) Uani 1 1 d .
H43 H 0.3022 0.5585 0.3589 0.095 Uiso 1 1 calc R
C44 C 0.30211(17) 0.3985(5) 0.3443(2) 0.0803(16) Uani 1 1 d .
H44 H 0.2888 0.3782 0.3721 0.096 Uiso 1 1 calc R
C45 C 0.31397(17) 0.3211(4) 0.3109(2) 0.0770(16) Uani 1 1 d .
H45 H 0.3089 0.2480 0.3165 0.092 Uiso 1 1 calc R
C46 C 0.33337(14) 0.3513(3) 0.26907(19) 0.0577(12) Uani 1 1 d .
H46 H 0.3412 0.2980 0.2468 0.069 Uiso 1 1 calc R
C47 C 0.35625(11) 0.7548(3) 0.17863(14) 0.0350(9) Uani 1 1 d .
C48 C 0.32218(12) 0.6984(3) 0.14366(14) 0.0355(9) Uani 1 1 d .
C49 C 0.32571(14) 0.6666(3) 0.09229(16) 0.0545(12) Uani 1 1 d .
H49 H 0.3495 0.6796 0.0799 0.065 Uiso 1 1 calc R
C50 C 0.29426(16) 0.6151(4) 0.05848(19) 0.0699(15) Uani 1 1 d .
H50 H 0.2968 0.5950 0.0234 0.084 Uiso 1 1 calc R
C51 C 0.25981(16) 0.5943(4) 0.0766(2) 0.0687(15) Uani 1 1 d .
H51 H 0.2389 0.5588 0.0540 0.082 Uiso 1 1 calc R
C52 C 0.25564(15) 0.6251(4) 0.1276(2) 0.0715(14) Uani 1 1 d .
H52 H 0.2319 0.6106 0.1400 0.086 Uiso 1 1 calc R
C53 C 0.28682(14) 0.6780(4) 0.16095(18) 0.0586(12) Uani 1 1 d .
H53 H 0.2838 0.7000 0.1956 0.070 Uiso 1 1 calc R
C54 C 0.33410(12) 1.0216(3) 0.14658(14) 0.0392(10) Uani 1 1 d .
C55 C 0.30233(12) 1.0913(3) 0.11623(15) 0.0426(10) Uani 1 1 d .
C56 C 0.30413(15) 1.2035(3) 0.12527(17) 0.0571(12) Uani 1 1 d .
H56 H 0.3261 1.2325 0.1487 0.069 Uiso 1 1 calc R
C57 C 0.27444(18) 1.2717(4) 0.1006(2) 0.0724(15) Uani 1 1 d .
H57 H 0.2759 1.3460 0.1076 0.087 Uiso 1 1 calc R
C58 C 0.24252(17) 1.2291(4) 0.0654(2) 0.0780(16) Uani 1 1 d .
H58 H 0.2222 1.2749 0.0484 0.094 Uiso 1 1 calc R
C59 C 0.24007(16) 1.1199(4) 0.05500(19) 0.0718(15) Uani 1 1 d .
H59 H 0.2183 1.0924 0.0306 0.086 Uiso 1 1 calc R
C60 C 0.26966(14) 1.0499(4) 0.08040(16) 0.0521(11) Uani 1 1 d .
N1 N 0.43626(10) 0.1658(2) 0.25402(12) 0.0366(8) Uani 1 1 d .
N2 N 0.42418(10) 0.0670(2) 0.27200(12) 0.0382(8) Uani 1 1 d .
N3 N 0.41441(10) 0.3601(2) 0.38200(12) 0.0413(8) Uani 1 1 d .
N4 N 0.40662(11) 0.4167(2) 0.42709(12) 0.0450(9) Uani 1 1 d .
N5 N 0.44228(9) 0.6659(2) 0.27640(11) 0.0350(8) Uani 1 1 d .
N6 N 0.42325(10) 0.5671(2) 0.26589(12) 0.0367(8) Uani 1 1 d .
N7 N 0.35924(10) 0.8608(2) 0.17597(11) 0.0369(8) Uani 1 1 d .
N8 N 0.32904(10) 0.9158(2) 0.14118(12) 0.0396(8) Uani 1 1 d .
O1 O 0.44228(8) 0.34450(17) 0.28223(9) 0.0418(7) Uani 1 1 d .
O2 O 0.41825(10) 0.56550(19) 0.37602(11) 0.0537(8) Uani 1 1 d .
O3 O 0.37730(13) 0.4499(3) 0.51298(13) 0.0831(11) Uani 1 1 d .
H3O H 0.3805 0.4153 0.4860 0.100 Uiso 1 1 calc R
O4 O 0.43228(8) 0.84639(17) 0.25079(10) 0.0443(7) Uani 1 1 d .
O5 O 0.36450(8) 1.06607(18) 0.17796(10) 0.0471(7) Uani 1 1 d .
O6 O 0.26521(10) 0.9427(2) 0.06855(13) 0.0724(10) Uani 1 1 d .
H60 H 0.2815 0.9077 0.0902 0.087 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'
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_3
O2 Cu1 O1 169.91(13) .
O2 Cu1 N3 82.75(12) .
O1 Cu1 N3 94.95(12) .
O2 Cu1 N6 91.42(11) .
O1 Cu1 N6 92.96(11) .
N3 Cu1 N6 165.72(14) .
O4 Cu2 O5 171.43(12) .
O4 Cu2 N7 95.11(11) .
O5 Cu2 N7 82.67(11) .
O4 Cu2 N2 91.79(11) 1_565
O5 Cu2 N2 92.19(11) 1_565
N7 Cu2 N2 165.96(14) 1_565
C6 C1 C2 119.4(4) .
C6 C1 H1 120.3 .
C2 C1 H1 120.3 .
C3 C2 C1 121.0(4) .
C3 C2 H2 119.5 .
C1 C2 H2 119.5 .
C2 C3 C4 119.0(4) .
C2 C3 H3 120.5 .
C4 C3 H3 120.5 .
C3 C4 C5 121.1(4) .
C3 C4 H4 119.4 .
C5 C4 H4 119.4 .
C4 C5 C6 118.6(4) .
C4 C5 H5 120.7 .
C6 C5 H5 120.7 .
C1 C6 C5 120.8(4) .
C1 C6 N1 120.5(3) .
C5 C6 N1 118.6(3) .
O1 C7 N1 120.5(3) .
O1 C7 C8 131.9(3) .
N1 C7 C8 107.6(3) .
C7 C8 C9 104.6(3) .
C7 C8 C17 124.0(3) .
C9 C8 C17 131.5(3) .
N2 C9 C8 111.0(3) .
N2 C9 C10 117.7(3) .
C8 C9 C10 131.0(4) .
C11 C10 C9 114.1(3) .
C11 C10 H10A 108.7 .
C9 C10 H10A 108.7 .
C11 C10 H10B 108.7 .
C9 C10 H10B 108.7 .
H10A C10 H10B 107.6 .
C12 C11 C16 117.9(5) .
C12 C11 C10 123.8(4) .
C16 C11 C10 118.4(4) .
C11 C12 C13 123.0(5) .
C11 C12 H12 118.5 .
C13 C12 H12 118.5 .
C14 C13 C12 118.7(6) .
C14 C13 H13 120.7 .
C12 C13 H13 120.7 .
C13 C14 C15 120.7(6) .
C13 C14 H14 119.7 .
C15 C14 H14 119.7 .
C14 C15 C16 120.3(6) .
C14 C15 H15 119.8 .
C16 C15 H15 119.8 .
C11 C16 C15 119.4(6) .
C11 C16 H16 120.3 .
C15 C16 H16 120.3 .
N3 C17 C8 118.0(3) .
N3 C17 C18 121.0(3) .
C8 C17 C18 121.0(3) .
C23 C18 C19 118.4(4) .
C23 C18 C17 120.5(4) .
C19 C18 C17 121.1(4) .
C18 C19 C20 120.1(5) .
C18 C19 H19 119.9 .
C20 C19 H19 119.9 .
C21 C20 C19 120.0(6) .
C21 C20 H20 120.0 .
C19 C20 H20 120.0 .
C22 C21 C20 120.3(5) .
C22 C21 H21 119.9 .
C20 C21 H21 119.9 .
C21 C22 C23 120.4(5) .
C21 C22 H22 119.8 .
C23 C22 H22 119.8 .
C18 C23 C22 120.8(5) .
C18 C23 H23 119.6 .
C22 C23 H23 119.6 .
O2 C24 N4 124.6(3) .
O2 C24 C25 118.0(3) .
N4 C24 C25 117.3(4) .
C30 C25 C26 118.7(4) .
C30 C25 C24 122.6(4) .
C26 C25 C24 118.7(4) .
C27 C26 C25 120.0(5) .
C27 C26 H26 120.0 .
C25 C26 H26 120.0 .
C28 C27 C26 120.0(5) .
C28 C27 H27 120.0 .
C26 C27 H27 120.0 .
C27 C28 C29 121.3(5) .
C27 C28 H28 119.4 .
C29 C28 H28 119.4 .
C28 C29 C30 119.3(5) .
C28 C29 H29 120.3 .
C30 C29 H29 120.3 .
O3 C30 C25 122.1(4) .
O3 C30 C29 117.2(4) .
C25 C30 C29 120.7(4) .
C36 C31 C32 119.6(4) .
C36 C31 H31 120.2 .
C32 C31 H31 120.2 .
C33 C32 C31 120.6(4) .
C33 C32 H32 119.7 .
C31 C32 H32 119.7 .
C34 C33 C32 119.8(4) .
C34 C33 H33 120.1 .
C32 C33 H33 120.1 .
C33 C34 C35 120.6(4) .
C33 C34 H34 119.7 .
C35 C34 H34 119.7 .
C36 C35 C34 119.4(4) .
C36 C35 H35 120.3 .
C34 C35 H35 120.3 .
C31 C36 C35 119.9(4) .
C31 C36 N5 120.5(3) .
C35 C36 N5 119.6(3) .
O4 C37 N5 121.7(3) .
O4 C37 C38 131.3(3) .
N5 C37 C38 106.9(3) .
C39 C38 C37 105.0(3) .
C39 C38 C47 131.2(3) .
C37 C38 C47 123.8(3) .
N6 C39 C38 110.9(3) .
N6 C39 C40 117.5(3) .
C38 C39 C40 131.3(3) .
C39 C40 C41 112.2(3) .
C39 C40 H40A 109.2 .
C41 C40 H40A 109.2 .
C39 C40 H40B 109.2 .
C41 C40 H40B 109.2 .
H40A C40 H40B 107.9 .
C46 C41 C42 117.5(4) .
C46 C41 C40 121.2(4) .
C42 C41 C40 121.2(4) .
C43 C42 C41 121.3(4) .
C43 C42 H42 119.3 .
C41 C42 H42 119.3 .
C44 C43 C42 120.1(5) .
C44 C43 H43 119.9 .
C42 C43 H43 119.9 .
C43 C44 C45 119.5(5) .
C43 C44 H44 120.2 .
C45 C44 H44 120.2 .
C44 C45 C46 120.3(5) .
C44 C45 H45 119.8 .
C46 C45 H45 119.8 .
C41 C46 C45 121.1(5) .
C41 C46 H46 119.4 .
C45 C46 H46 119.4 .
N7 C47 C38 118.4(3) .
N7 C47 C48 119.6(3) .
C38 C47 C48 122.0(3) .
C49 C48 C53 118.4(4) .
C49 C48 C47 119.5(4) .
C53 C48 C47 122.1(3) .
C48 C49 C50 120.8(5) .
C48 C49 H49 119.6 .
C50 C49 H49 119.6 .
C51 C50 C49 119.9(5) .
C51 C50 H50 120.0 .
C49 C50 H50 120.0 .
C50 C51 C52 120.3(4) .
C50 C51 H51 119.8 .
C52 C51 H51 119.8 .
C51 C52 C53 119.6(5) .
C51 C52 H52 120.2 .
C53 C52 H52 120.2 .
C48 C53 C52 120.9(4) .
C48 C53 H53 119.5 .
C52 C53 H53 119.5 .
O5 C54 N8 123.6(3) .
O5 C54 C55 119.4(3) .
N8 C54 C55 116.9(3) .
C60 C55 C56 118.2(4) .
C60 C55 C54 122.7(3) .
C56 C55 C54 119.0(4) .
C57 C56 C55 121.8(4) .
C57 C56 H56 119.1 .
C55 C56 H56 119.1 .
C58 C57 C56 119.0(5) .
C58 C57 H57 120.5 .
C56 C57 H57 120.5 .
C57 C58 C59 120.8(5) .
C57 C58 H58 119.6 .
C59 C58 H58 119.6 .
C58 C59 C60 120.7(5) .
C58 C59 H59 119.7 .
C60 C59 H59 119.7 .
O6 C60 C59 117.6(4) .
O6 C60 C55 122.9(4) .
C59 C60 C55 119.5(4) .
C7 N1 N2 110.2(3) .
C7 N1 C6 130.2(3) .
N2 N1 C6 119.6(3) .
C9 N2 N1 106.7(3) .
C9 N2 Cu2 123.4(3) 1_545
N1 N2 Cu2 120.6(2) 1_545
C17 N3 N4 118.1(3) .
C17 N3 Cu1 129.6(3) .
N4 N3 Cu1 112.2(2) .
C24 N4 N3 110.0(3) .
C37 N5 N6 110.5(3) .
C37 N5 C36 129.9(3) .
N6 N5 C36 119.5(3) .
C39 N6 N5 106.7(3) .
C39 N6 Cu1 122.8(2) .
N5 N6 Cu1 120.2(2) .
C47 N7 N8 117.4(3) .
C47 N7 Cu2 129.6(2) .
N8 N7 Cu2 112.7(2) .
C54 N8 N7 110.5(3) .
C7 O1 Cu1 119.0(2) .
C24 O2 Cu1 110.4(2) .
C30 O3 H3O 109.5 .
C37 O4 Cu2 119.8(2) .
C54 O5 Cu2 110.4(2) .
C60 O6 H60 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.892(3) .
Cu1 O1 1.896(2) .
Cu1 N3 1.943(3) .
Cu1 N6 1.998(3) .
Cu2 O4 1.895(2) .
Cu2 O5 1.904(2) .
Cu2 N7 1.928(3) .
Cu2 N2 1.986(3) 1_565
C1 C6 1.369(5) .
C1 C2 1.370(6) .
C1 H1 0.9300 .
C2 C3 1.370(6) .
C2 H2 0.9300 .
C3 C4 1.375(6) .
C3 H3 0.9300 .
C4 C5 1.376(6) .
C4 H4 0.9300 .
C5 C6 1.379(5) .
C5 H5 0.9300 .
C6 N1 1.428(5) .
C7 O1 1.285(4) .
C7 N1 1.370(4) .
C7 C8 1.410(5) .
C8 C9 1.420(5) .
C8 C17 1.435(5) .
C9 N2 1.336(5) .
C9 C10 1.500(5) .
C10 C11 1.500(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.365(6) .
C11 C16 1.383(6) .
C12 C13 1.376(7) .
C12 H12 0.9300 .
C13 C14 1.354(8) .
C13 H13 0.9300 .
C14 C15 1.363(9) .
C14 H14 0.9300 .
C15 C16 1.404(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N3 1.302(4) .
C17 C18 1.495(5) .
C18 C23 1.372(6) .
C18 C19 1.386(7) .
C19 C20 1.387(7) .
C19 H19 0.9300 .
C20 C21 1.363(8) .
C20 H20 0.9300 .
C21 C22 1.350(8) .
C21 H21 0.9300 .
C22 C23 1.379(7) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 O2 1.289(5) .
C24 N4 1.315(4) .
C24 C25 1.472(5) .
C25 C30 1.383(6) .
C25 C26 1.398(6) .
C26 C27 1.383(7) .
C26 H26 0.9300 .
C27 C28 1.363(8) .
C27 H27 0.9300 .
C28 C29 1.365(7) .
C28 H28 0.9300 .
C29 C30 1.391(6) .
C29 H29 0.9300 .
C30 O3 1.343(5) .
C31 C36 1.361(5) .
C31 C32 1.378(6) .
C31 H31 0.9300 .
C32 C33 1.363(6) .
C32 H32 0.9300 .
C33 C34 1.348(6) .
C33 H33 0.9300 .
C34 C35 1.380(5) .
C34 H34 0.9300 .
C35 C36 1.379(5) .
C35 H35 0.9300 .
C36 N5 1.431(5) .
C37 O4 1.290(4) .
C37 N5 1.363(4) .
C37 C38 1.416(5) .
C38 C39 1.410(5) .
C38 C47 1.435(5) .
C39 N6 1.334(4) .
C39 C40 1.493(5) .
C40 C41 1.515(6) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C46 1.377(5) .
C41 C42 1.392(6) .
C42 C43 1.380(7) .
C42 H42 0.9300 .
C43 C44 1.367(7) .
C43 H43 0.9300 .
C44 C45 1.374(7) .
C44 H44 0.9300 .
C45 C46 1.385(7) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 N7 1.311(4) .
C47 C48 1.486(5) .
C48 C49 1.367(5) .
C48 C53 1.371(6) .
C49 C50 1.386(6) .
C49 H49 0.9300 .
C50 C51 1.353(7) .
C50 H50 0.9300 .
C51 C52 1.362(7) .
C51 H51 0.9300 .
C52 C53 1.383(6) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 O5 1.296(4) .
C54 N8 1.317(4) .
C54 C55 1.473(5) .
C55 C60 1.387(5) .
C55 C56 1.398(5) .
C56 C57 1.367(6) .
C56 H56 0.9300 .
C57 C58 1.367(7) .
C57 H57 0.9300 .
C58 C59 1.367(6) .
C58 H58 0.9300 .
C59 C60 1.385(6) .
C59 H59 0.9300 .
C60 O6 1.353(5) .
N1 N2 1.384(4) .
N2 Cu2 1.986(3) 1_545
N3 N4 1.390(4) .
N5 N6 1.379(4) .
N7 N8 1.391(4) .
O3 H3O 0.8200 .
O6 H60 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3O N4 0.82 1.85 2.558(5) 143.2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.9(7) . .
C1 C2 C3 C4 -2.4(8) . .
C2 C3 C4 C5 1.4(7) . .
C3 C4 C5 C6 1.0(6) . .
C2 C1 C6 C5 1.5(6) . .
C2 C1 C6 N1 -177.8(4) . .
C4 C5 C6 C1 -2.5(6) . .
C4 C5 C6 N1 176.9(3) . .
O1 C7 C8 C9 179.0(4) . .
N1 C7 C8 C9 -0.5(4) . .
O1 C7 C8 C17 -0.2(7) . .
N1 C7 C8 C17 -179.6(3) . .
C7 C8 C9 N2 -0.1(4) . .
C17 C8 C9 N2 179.0(4) . .
C7 C8 C9 C10 -174.1(4) . .
C17 C8 C9 C10 5.0(7) . .
N2 C9 C10 C11 -72.4(5) . .
C8 C9 C10 C11 101.3(5) . .
C9 C10 C11 C12 -16.3(6) . .
C9 C10 C11 C16 165.2(4) . .
C16 C11 C12 C13 -0.5(8) . .
C10 C11 C12 C13 -178.9(5) . .
C11 C12 C13 C14 2.0(9) . .
C12 C13 C14 C15 -1.9(10) . .
C13 C14 C15 C16 0.2(11) . .
C12 C11 C16 C15 -1.2(8) . .
C10 C11 C16 C15 177.4(5) . .
C14 C15 C16 C11 1.3(10) . .
C7 C8 C17 N3 7.8(6) . .
C9 C8 C17 N3 -171.1(4) . .
C7 C8 C17 C18 -172.8(4) . .
C9 C8 C17 C18 8.3(6) . .
N3 C17 C18 C23 -111.2(5) . .
C8 C17 C18 C23 69.4(5) . .
N3 C17 C18 C19 68.8(5) . .
C8 C17 C18 C19 -110.6(5) . .
C23 C18 C19 C20 -0.5(7) . .
C17 C18 C19 C20 179.4(4) . .
C18 C19 C20 C21 0.1(8) . .
C19 C20 C21 C22 0.2(8) . .
C20 C21 C22 C23 -0.1(8) . .
C19 C18 C23 C22 0.6(6) . .
C17 C18 C23 C22 -179.3(4) . .
C21 C22 C23 C18 -0.4(7) . .
O2 C24 C25 C30 170.2(4) . .
N4 C24 C25 C30 -6.3(6) . .
O2 C24 C25 C26 -6.5(6) . .
N4 C24 C25 C26 177.0(4) . .
C30 C25 C26 C27 -1.9(8) . .
C24 C25 C26 C27 175.0(5) . .
C25 C26 C27 C28 0.9(9) . .
C26 C27 C28 C29 0.5(10) . .
C27 C28 C29 C30 -0.8(9) . .
C26 C25 C30 O3 -178.3(5) . .
C24 C25 C30 O3 4.9(7) . .
C26 C25 C30 C29 1.6(7) . .
C24 C25 C30 C29 -175.2(4) . .
C28 C29 C30 O3 179.7(5) . .
C28 C29 C30 C25 -0.2(8) . .
C36 C31 C32 C33 -1.4(10) . .
C31 C32 C33 C34 3.2(10) . .
C32 C33 C34 C35 -2.0(8) . .
C33 C34 C35 C36 -1.0(7) . .
C32 C31 C36 C35 -1.5(8) . .
C32 C31 C36 N5 177.8(5) . .
C34 C35 C36 C31 2.7(7) . .
C34 C35 C36 N5 -176.7(4) . .
O4 C37 C38 C39 -179.6(4) . .
N5 C37 C38 C39 0.5(4) . .
O4 C37 C38 C47 0.3(7) . .
N5 C37 C38 C47 -179.7(3) . .
C37 C38 C39 N6 0.3(4) . .
C47 C38 C39 N6 -179.6(4) . .
C37 C38 C39 C40 173.5(4) . .
C47 C38 C39 C40 -6.3(7) . .
N6 C39 C40 C41 69.2(4) . .
C38 C39 C40 C41 -103.6(5) . .
C39 C40 C41 C46 -143.0(4) . .
C39 C40 C41 C42 36.3(5) . .
C46 C41 C42 C43 -1.7(7) . .
C40 C41 C42 C43 179.0(4) . .
C41 C42 C43 C44 0.9(8) . .
C42 C43 C44 C45 0.4(8) . .
C43 C44 C45 C46 -0.8(8) . .
C42 C41 C46 C45 1.2(7) . .
C40 C41 C46 C45 -179.5(4) . .
C44 C45 C46 C41 0.0(8) . .
C39 C38 C47 N7 176.2(4) . .
C37 C38 C47 N7 -3.6(6) . .
C39 C38 C47 C48 -4.1(6) . .
C37 C38 C47 C48 176.1(4) . .
N7 C47 C48 C49 88.0(5) . .
C38 C47 C48 C49 -91.6(5) . .
N7 C47 C48 C53 -91.3(5) . .
C38 C47 C48 C53 89.1(5) . .
C53 C48 C49 C50 0.2(6) . .
C47 C48 C49 C50 -179.1(4) . .
C48 C49 C50 C51 -1.1(7) . .
C49 C50 C51 C52 1.0(8) . .
C50 C51 C52 C53 0.1(8) . .
C49 C48 C53 C52 0.9(6) . .
C47 C48 C53 C52 -179.8(4) . .
C51 C52 C53 C48 -1.1(7) . .
O5 C54 C55 C60 177.6(4) . .
N8 C54 C55 C60 -4.4(6) . .
O5 C54 C55 C56 -5.0(6) . .
N8 C54 C55 C56 173.0(4) . .
C60 C55 C56 C57 1.2(7) . .
C54 C55 C56 C57 -176.4(4) . .
C55 C56 C57 C58 -1.2(8) . .
C56 C57 C58 C59 0.2(8) . .
C57 C58 C59 C60 0.8(8) . .
C58 C59 C60 O6 179.5(5) . .
C58 C59 C60 C55 -0.8(8) . .
C56 C55 C60 O6 179.5(4) . .
C54 C55 C60 O6 -3.0(7) . .
C56 C55 C60 C59 -0.1(7) . .
C54 C55 C60 C59 177.3(4) . .
O1 C7 N1 N2 -178.7(3) . .
C8 C7 N1 N2 0.8(4) . .
O1 C7 N1 C6 4.5(6) . .
C8 C7 N1 C6 -176.1(4) . .
C1 C6 N1 C7 -30.0(6) . .
C5 C6 N1 C7 150.7(4) . .
C1 C6 N1 N2 153.4(3) . .
C5 C6 N1 N2 -26.0(5) . .
C8 C9 N2 N1 0.6(4) . .
C10 C9 N2 N1 175.5(3) . .
C8 C9 N2 Cu2 -145.9(3) . 1_545
C10 C9 N2 Cu2 29.0(5) . 1_545
C7 N1 N2 C9 -0.9(4) . .
C6 N1 N2 C9 176.4(3) . .
C7 N1 N2 Cu2 146.7(2) . 1_545
C6 N1 N2 Cu2 -36.0(4) . 1_545
C8 C17 N3 N4 178.6(3) . .
C18 C17 N3 N4 -0.8(6) . .
C8 C17 N3 Cu1 0.9(5) . .
C18 C17 N3 Cu1 -178.5(3) . .
O2 Cu1 N3 C17 178.6(4) . .
O1 Cu1 N3 C17 -11.3(4) . .
N6 Cu1 N3 C17 112.1(5) . .
O2 Cu1 N3 N4 0.8(3) . .
O1 Cu1 N3 N4 170.9(3) . .
N6 Cu1 N3 N4 -65.7(6) . .
O2 C24 N4 N3 -2.3(6) . .
C25 C24 N4 N3 173.9(3) . .
C17 N3 N4 C24 -177.6(4) . .
Cu1 N3 N4 C24 0.4(4) . .
O4 C37 N5 N6 179.0(3) . .
C38 C37 N5 N6 -1.1(4) . .
O4 C37 N5 C36 -1.9(6) . .
C38 C37 N5 C36 178.1(4) . .
C31 C36 N5 C37 27.1(6) . .
C35 C36 N5 C37 -153.6(4) . .
C31 C36 N5 N6 -153.8(4) . .
C35 C36 N5 N6 25.5(5) . .
C38 C39 N6 N5 -0.9(4) . .
C40 C39 N6 N5 -175.2(3) . .
C38 C39 N6 Cu1 143.9(3) . .
C40 C39 N6 Cu1 -30.4(4) . .
C37 N5 N6 C39 1.2(4) . .
C36 N5 N6 C39 -178.0(3) . .
C37 N5 N6 Cu1 -144.7(3) . .
C36 N5 N6 Cu1 36.1(4) . .
O2 Cu1 N6 C39 -98.8(3) . .
O1 Cu1 N6 C39 90.3(3) . .
N3 Cu1 N6 C39 -33.3(6) . .
O2 Cu1 N6 N5 41.6(3) . .
O1 Cu1 N6 N5 -129.4(3) . .
N3 Cu1 N6 N5 107.0(5) . .
C38 C47 N7 N8 -178.2(3) . .
C48 C47 N7 N8 2.1(5) . .
C38 C47 N7 Cu2 -5.6(5) . .
C48 C47 N7 Cu2 174.7(3) . .
O4 Cu2 N7 C47 13.0(4) . .
O5 Cu2 N7 C47 -175.4(4) . .
N2 Cu2 N7 C47 -106.2(5) 1_565 .
O4 Cu2 N7 N8 -174.2(2) . .
O5 Cu2 N7 N8 -2.5(2) . .
N2 Cu2 N7 N8 66.7(6) 1_565 .
O5 C54 N8 N7 3.6(5) . .
C55 C54 N8 N7 -174.3(3) . .
C47 N7 N8 C54 174.2(3) . .
Cu2 N7 N8 C54 0.4(4) . .
N1 C7 O1 Cu1 164.9(3) . .
C8 C7 O1 Cu1 -14.4(5) . .
O2 Cu1 O1 C7 92.6(7) . .
N3 Cu1 O1 C7 16.3(3) . .
N6 Cu1 O1 C7 -151.8(3) . .
N4 C24 O2 Cu1 3.0(5) . .
C25 C24 O2 Cu1 -173.2(3) . .
O1 Cu1 O2 C24 -79.2(7) . .
N3 Cu1 O2 C24 -1.9(3) . .
N6 Cu1 O2 C24 165.0(3) . .
N5 C37 O4 Cu2 -169.0(3) . .
C38 C37 O4 Cu2 11.1(6) . .
O5 Cu2 O4 C37 -88.8(8) . .
N7 Cu2 O4 C37 -14.2(3) . .
N2 Cu2 O4 C37 153.6(3) 1_565 .
N8 C54 O5 Cu2 -5.7(5) . .
C55 C54 O5 Cu2 172.2(3) . .
O4 Cu2 O5 C54 79.6(8) . .
N7 Cu2 O5 C54 4.1(3) . .
N2 Cu2 O5 C54 -162.8(3) 1_565 .
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 0.000 0.000 0.000 138 8 ' '
2 0.000 0.000 0.500 138 8 ' '
3 0.500 0.498 1.000 138 8 ' '
4 0.500 0.498 0.500 138 8 ' '
5 0.319 0.067 0.967 13 1 ' '
6 0.681 0.066 0.533 13 1 ' '
7 0.181 0.433 0.033 13 1 ' '
8 0.819 0.433 0.467 13 1 ' '
9 0.181 0.566 0.533 13 1 ' '
10 0.819 0.567 0.967 13 1 ' '
11 0.319 0.933 0.467 13 1 ' '
12 0.681 0.933 0.033 13 1 ' '
