#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005268.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_7005268
loop_
_publ_author_name
'Mokuolu, Q. Folshade'
'Foguet-Albiol, Dolos'
'Jones, Leigh F.'
'Wolowska, Joanna'
'Kowalczyk, Radoslaw M.'
'Kilner, Colin A.'
'Christou, George'
'McGowan, Patrick C.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Four copper(II) pyrazolido complexes derived from reactions of
 3{5}-substituted pyrazoles with CuF(2) or Cu(OH)(2).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1392
_journal_page_last               1399
_journal_paper_doi               10.1039/b618780c
_journal_year                    2007
_chemical_formula_moiety         'C72 H56 Cu4 N16, 0.5[C5 H12]'
_chemical_formula_sum            'C74.5 H62 Cu4 N16'
_chemical_formula_weight         1435.56
_chemical_name_common
;Octakis(3(5)-phenylpyrazolido)tetracopper(ii) hemi-pentane
solvate
;
_chemical_name_systematic
;
Octakis[3{5}-phenylpyrazolido]tetracopper(II) hemi-pentane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.117(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.978(4)
_cell_length_b                   17.233(3)
_cell_length_c                   22.798(5)
_cell_measurement_reflns_used    166799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      2.45
_cell_volume                     6805(2)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            166799
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         18445
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0425
_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)+(0.0555P)²+5.1252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                12313
_reflns_number_total             18446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618780c.txt
_cod_data_source_block           c:\datasets\leeds\newsmc~1\smcufph
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C74.50 H62 Cu4 N16'
_cod_database_code               7005268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.265518(19) 0.205522(18) 0.099850(15) 0.03094(8) Uani 1 1 d . . .
Cu2 Cu 0.381256(18) 0.058327(18) 0.165465(14) 0.02895(8) Uani 1 1 d . A .
Cu3 Cu 0.291881(18) -0.046958(18) 0.036050(14) 0.02943(8) Uani 1 1 d . . .
Cu4 Cu 0.194016(19) 0.106664(19) -0.037841(15) 0.03230(8) Uani 1 1 d . A .
N5A N 0.3067(18) 0.1955(7) 0.1912(9) 0.030(4) Uiso 0.33 1 d PD A 1
N6A N 0.3531(17) 0.1351(9) 0.2216(5) 0.027(5) Uiso 0.33 1 d PD A 1
C7A C 0.3748(6) 0.1418(6) 0.2863(4) 0.020(3) Uiso 0.33 1 d PD A 1
C8A C 0.3362(6) 0.2058(7) 0.2971(5) 0.023(3) Uiso 0.33 1 d PD A 1
H8A H 0.3395 0.2251 0.3372 0.028 Uiso 0.33 1 calc PR A 1
C9A C 0.2926(7) 0.2347(8) 0.2368(5) 0.021(3) Uiso 0.33 1 d PD A 1
H9A H 0.2572 0.2765 0.2283 0.025 Uiso 0.33 1 calc PR A 1
C10A C 0.4333(6) 0.0885(6) 0.3344(4) 0.031(3) Uiso 0.33 1 d PD A 1
C11A C 0.4559(9) 0.0165(8) 0.3178(5) 0.036(5) Uiso 0.33 1 d PD A 1
H11A H 0.4332 0.0001 0.2742 0.043 Uiso 0.33 1 calc PR A 1
C12A C 0.5093(7) -0.0303(6) 0.3621(5) 0.043(4) Uiso 0.33 1 d PD A 1
H12A H 0.5196 -0.0797 0.3490 0.051 Uiso 0.33 1 calc PR A 1
C13A C 0.5499(6) -0.0075(6) 0.4274(5) 0.046(3) Uiso 0.33 1 d PD A 1
H13A H 0.5908 -0.0378 0.4571 0.055 Uiso 0.33 1 calc PR A 1
C14A C 0.5265(6) 0.0608(5) 0.4448(4) 0.047(2) Uiso 0.33 1 d PD A 1
H14A H 0.5487 0.0762 0.4887 0.056 Uiso 0.33 1 calc PR A 1
C15A C 0.4719(5) 0.1071(5) 0.4004(4) 0.038(2) Uiso 0.33 1 d PD A 1
H15A H 0.4592 0.1547 0.4149 0.045 Uiso 0.33 1 calc PR A 1
N5B N 0.3138(11) 0.1860(15) 0.1985(6) 0.032(4) Uiso 0.33 1 d PD A 2
N6B N 0.3657(6) 0.1277(10) 0.2232(5) 0.025(3) Uiso 0.33 1 d PD A 2
C7B C 0.3854(9) 0.1296(9) 0.2874(5) 0.020(5) Uiso 0.33 1 d PD A 2
C8B C 0.3450(7) 0.1872(6) 0.3037(4) 0.022(2) Uiso 0.33 1 d PD A 2
H8B H 0.3482 0.1999 0.3452 0.026 Uiso 0.33 1 calc PR A 2
C9B C 0.2991(8) 0.2214(6) 0.2458(5) 0.022(3) Uiso 0.33 1 d PD A 2
H9B H 0.2636 0.2626 0.2400 0.026 Uiso 0.33 1 calc PR A 2
C10B C 0.4371(7) 0.0704(7) 0.3286(5) 0.040(4) Uiso 0.33 1 d PD A 2
C11B C 0.4855(6) 0.0324(6) 0.3097(4) 0.048(2) Uiso 0.33 1 d PD A 2
H11B H 0.4836 0.0428 0.2682 0.057 Uiso 0.33 1 calc PR A 2
C12B C 0.5395(7) -0.0225(7) 0.3488(5) 0.064(4) Uiso 0.33 1 d PD A 2
H12B H 0.5754 -0.0467 0.3355 0.076 Uiso 0.33 1 calc PR A 2
C13B C 0.5376(7) -0.0394(7) 0.4073(6) 0.074(4) Uiso 0.33 1 d PD A 2
H13B H 0.5758 -0.0727 0.4365 0.088 Uiso 0.33 1 calc PR A 2
C14B C 0.4813(7) -0.0087(7) 0.4238(5) 0.080(4) Uiso 0.33 1 d PD A 2
H14B H 0.4771 -0.0266 0.4616 0.096 Uiso 0.33 1 calc PR A 2
C15B C 0.4295(7) 0.0488(7) 0.3857(5) 0.081(4) Uiso 0.33 1 d PD A 2
H15B H 0.3918 0.0716 0.3978 0.098 Uiso 0.33 1 calc PR A 2
N5C N 0.3002(10) 0.1848(12) 0.1927(9) 0.022(3) Uiso 0.33 1 d PD A 3
N6C N 0.3525(16) 0.1274(12) 0.2203(7) 0.027(6) Uiso 0.33 1 d PD A 3
C7C C 0.3836(16) 0.1337(14) 0.2853(7) 0.050(10) Uiso 0.33 1 d PD A 3
C8C C 0.3532(8) 0.2011(10) 0.2997(7) 0.039(4) Uiso 0.33 1 d PD A 3
H8C H 0.3623 0.2207 0.3411 0.047 Uiso 0.33 1 calc PR A 3
C9C C 0.3070(9) 0.2333(11) 0.2412(7) 0.049(6) Uiso 0.33 1 d PD A 3
H9C H 0.2833 0.2829 0.2357 0.058 Uiso 0.33 1 calc PR A 3
C10C C 0.4455(7) 0.0842(7) 0.3305(4) 0.027(3) Uiso 0.33 1 d PD A 3
C11C C 0.4608(9) 0.0098(7) 0.3151(5) 0.032(5) Uiso 0.33 1 d PD A 3
H11C H 0.4295 -0.0119 0.2745 0.038 Uiso 0.33 1 calc PR A 3
C12C C 0.5220(8) -0.0332(6) 0.3591(5) 0.034(3) Uiso 0.33 1 d PD A 3
H12C H 0.5332 -0.0831 0.3474 0.040 Uiso 0.33 1 calc PR A 3
C13C C 0.5662(6) -0.0042(5) 0.4192(4) 0.039(3) Uiso 0.33 1 d PD A 3
H13C H 0.6060 -0.0346 0.4498 0.047 Uiso 0.33 1 calc PR A 3
C14C C 0.5515(6) 0.0712(5) 0.4345(4) 0.050(2) Uiso 0.33 1 d PD A 3
H14C H 0.5822 0.0923 0.4756 0.060 Uiso 0.33 1 calc PR A 3
C15C C 0.4926(5) 0.1152(5) 0.3904(4) 0.037(2) Uiso 0.33 1 d PD A 3
H15C H 0.4842 0.1667 0.4009 0.045 Uiso 0.33 1 calc PR A 3
N16 N 0.36952(13) 0.19800(13) 0.09856(10) 0.0339(5) Uani 1 1 d . A .
N17 N 0.42498(13) 0.14685(13) 0.13627(10) 0.0321(5) Uani 1 1 d . . .
C18 C 0.49193(16) 0.16364(16) 0.13108(13) 0.0342(6) Uani 1 1 d . A .
C19 C 0.47977(18) 0.22569(17) 0.08905(15) 0.0431(7) Uani 1 1 d . . .
H19 H 0.5164 0.2496 0.0763 0.052 Uiso 1 1 calc R A .
C20 C 0.40287(18) 0.24507(17) 0.06991(14) 0.0420(7) Uani 1 1 d . A .
H20 H 0.3772 0.2857 0.0408 0.050 Uiso 1 1 calc R . .
C21 C 0.56307(16) 0.11993(16) 0.16724(14) 0.0365(6) Uani 1 1 d . . .
C22 C 0.60676(17) 0.09085(18) 0.13529(16) 0.0446(7) Uani 1 1 d . A .
H22 H 0.5901 0.0997 0.0905 0.054 Uiso 1 1 calc R . .
C23 C 0.67417(19) 0.0493(2) 0.16844(19) 0.0575(9) Uani 1 1 d . . .
H23 H 0.7035 0.0300 0.1464 0.069 Uiso 1 1 calc R A .
C24 C 0.6983(2) 0.0360(2) 0.2332(2) 0.0646(11) Uani 1 1 d . A .
H24 H 0.7440 0.0070 0.2558 0.077 Uiso 1 1 calc R . .
C25 C 0.6560(2) 0.0651(2) 0.26585(18) 0.0629(10) Uani 1 1 d . . .
H25 H 0.6729 0.0560 0.3106 0.075 Uiso 1 1 calc R A .
C26 C 0.58874(19) 0.1077(2) 0.23280(15) 0.0500(8) Uani 1 1 d . A .
H26 H 0.5605 0.1284 0.2553 0.060 Uiso 1 1 calc R . .
N27 N 0.28980(12) -0.00692(12) 0.15387(10) 0.0303(5) Uani 1 1 d . . .
N28 N 0.25961(12) -0.06281(12) 0.10720(10) 0.0290(4) Uani 1 1 d . A .
C29 C 0.20463(14) -0.10172(15) 0.11823(12) 0.0301(5) Uani 1 1 d . . .
C30 C 0.19852(16) -0.07106(17) 0.17253(13) 0.0356(6) Uani 1 1 d . A .
H30 H 0.1646 -0.0872 0.1913 0.043 Uiso 1 1 calc R . .
C31 C 0.25241(15) -0.01217(16) 0.19311(12) 0.0344(6) Uani 1 1 d . A .
H31 H 0.2619 0.0199 0.2294 0.041 Uiso 1 1 calc R . .
C32 C 0.16103(15) -0.16581(16) 0.07633(12) 0.0331(6) Uani 1 1 d . A .
C33 C 0.08087(16) -0.16773(18) 0.05410(14) 0.0423(7) Uani 1 1 d . . .
H33 H 0.0550 -0.1277 0.0661 0.051 Uiso 1 1 calc R A .
C34 C 0.0386(2) -0.2273(2) 0.01472(17) 0.0574(9) Uani 1 1 d . A .
H34 H -0.0160 -0.2279 -0.0003 0.069 Uiso 1 1 calc R . .
C35 C 0.0757(2) -0.2856(2) -0.00277(18) 0.0642(10) Uani 1 1 d . . .
H35 H 0.0465 -0.3261 -0.0302 0.077 Uiso 1 1 calc R A .
C36 C 0.1554(2) -0.28548(19) 0.01953(17) 0.0559(9) Uani 1 1 d . A .
H36 H 0.1808 -0.3262 0.0077 0.067 Uiso 1 1 calc R . .
C37 C 0.19872(18) -0.22559(17) 0.05947(14) 0.0423(7) Uani 1 1 d . . .
H37 H 0.2534 -0.2256 0.0750 0.051 Uiso 1 1 calc R A .
N38 N 0.43558(13) -0.02984(13) 0.14590(10) 0.0341(5) Uani 1 1 d . . .
N39 N 0.39643(13) -0.07777(13) 0.09556(10) 0.0310(5) Uani 1 1 d . A .
C40 C 0.43629(16) -0.14484(16) 0.10347(13) 0.0342(6) Uani 1 1 d . . .
C41 C 0.50306(17) -0.13958(18) 0.16049(14) 0.0419(7) Uani 1 1 d . A .
H41 H 0.5421 -0.1778 0.1786 0.050 Uiso 1 1 calc R . .
C42 C 0.50012(17) -0.06714(18) 0.18479(14) 0.0410(7) Uani 1 1 d . A .
H42 H 0.5381 -0.0465 0.2234 0.049 Uiso 1 1 calc R . .
C43 C 0.40761(18) -0.20903(16) 0.05754(15) 0.0407(7) Uani 1 1 d . A .
C44 C 0.35796(19) -0.19702(19) -0.00675(15) 0.0466(7) Uani 1 1 d . . .
H44 H 0.3435 -0.1455 -0.0217 0.056 Uiso 1 1 calc R A .
C45 C 0.3292(2) -0.2585(2) -0.0494(2) 0.0678(10) Uani 1 1 d . A .
H45 H 0.2944 -0.2490 -0.0927 0.081 Uiso 1 1 calc R . .
C46 C 0.3514(3) -0.3331(3) -0.0285(3) 0.0904(15) Uani 1 1 d . . .
H46 H 0.3327 -0.3756 -0.0572 0.108 Uiso 1 1 calc R A .
C47 C 0.4008(3) -0.3453(2) 0.0345(3) 0.0938(16) Uani 1 1 d . A .
H47 H 0.4163 -0.3969 0.0487 0.113 Uiso 1 1 calc R . .
C48 C 0.4291(3) -0.2848(2) 0.0782(2) 0.0663(10) Uani 1 1 d . . .
H48 H 0.4627 -0.2951 0.1216 0.080 Uiso 1 1 calc R A .
N49 N 0.19259(13) -0.05916(14) -0.03998(10) 0.0349(5) Uani 1 1 d . A .
N50 N 0.15325(13) 0.00454(13) -0.07220(10) 0.0342(5) Uani 1 1 d . . .
C51 C 0.09700(16) -0.01835(18) -0.12906(13) 0.0400(7) Uani 1 1 d . A .
C52 C 0.09938(19) -0.09880(19) -0.13304(15) 0.0489(8) Uani 1 1 d . . .
H52 H 0.0667 -0.1311 -0.1671 0.059 Uiso 1 1 calc R A .
C53 C 0.15955(18) -0.12144(18) -0.07674(14) 0.0436(7) Uani 1 1 d . A .
H53 H 0.1755 -0.1736 -0.0655 0.052 Uiso 1 1 calc R . .
C54 C 0.04758(19) 0.0390(2) -0.17529(14) 0.0482(8) Uani 1 1 d . . .
C55 C 0.03219(18) 0.1110(2) -0.15610(16) 0.0510(8) Uani 1 1 d . A .
H55 H 0.0512 0.1228 -0.1116 0.061 Uiso 1 1 calc R . .
C56 C -0.0105(2) 0.1660(2) -0.20084(19) 0.0669(11) Uani 1 1 d . . .
H56 H -0.0183 0.2159 -0.1867 0.080 Uiso 1 1 calc R A .
C57 C -0.0416(3) 0.1492(3) -0.2650(2) 0.0993(18) Uani 1 1 d . A .
H57 H -0.0703 0.1874 -0.2955 0.119 Uiso 1 1 calc R . .
C58 C -0.0311(4) 0.0769(4) -0.2851(2) 0.135(3) Uani 1 1 d . . .
H58 H -0.0550 0.0640 -0.3294 0.162 Uiso 1 1 calc R A .
C59 C 0.0146(3) 0.0221(3) -0.24072(18) 0.1000(19) Uani 1 1 d . A .
H59 H 0.0232 -0.0272 -0.2553 0.120 Uiso 1 1 calc R . .
N60 N 0.33383(13) 0.03235(13) -0.00482(10) 0.0318(5) Uani 1 1 d . A .
N61 N 0.28724(13) 0.08058(13) -0.05268(10) 0.0333(5) Uani 1 1 d . . .
C62 C 0.33114(17) 0.11604(16) -0.07897(14) 0.0372(6) Uani 1 1 d . A .
C63 C 0.40733(18) 0.09181(17) -0.04711(14) 0.0406(7) Uani 1 1 d . . .
H63 H 0.4506 0.1076 -0.0551 0.049 Uiso 1 1 calc R A .
C64 C 0.40645(16) 0.03960(16) -0.00119(13) 0.0348(6) Uani 1 1 d . A .
H64 H 0.4503 0.0129 0.0284 0.042 Uiso 1 1 calc R . .
C65 C 0.2951(2) 0.16360(19) -0.13763(17) 0.0519(9) Uani 1 1 d . . .
C66 C 0.3350(3) 0.2272(2) -0.1474(2) 0.0818(15) Uani 1 1 d . A .
H66 H 0.3839 0.2421 -0.1158 0.098 Uiso 1 1 calc R . .
C67 C 0.3003(4) 0.2685(3) -0.2057(3) 0.117(3) Uani 1 1 d . . .
H67 H 0.3268 0.3113 -0.2136 0.141 Uiso 1 1 calc R A .
C68 C 0.2291(5) 0.2481(4) -0.2513(3) 0.118(3) Uani 1 1 d . A .
H68 H 0.2066 0.2770 -0.2900 0.141 Uiso 1 1 calc R . .
C69 C 0.1908(3) 0.1870(3) -0.24115(19) 0.0890(17) Uani 1 1 d . . .
H69 H 0.1415 0.1733 -0.2729 0.107 Uiso 1 1 calc R A .
C70 C 0.2230(2) 0.1436(2) -0.18459(16) 0.0617(10) Uani 1 1 d . A .
H70 H 0.1958 0.1004 -0.1782 0.074 Uiso 1 1 calc R . .
N71 N 0.14859(13) 0.10252(13) 0.02749(10) 0.0330(5) Uani 1 1 d . . .
N72 N 0.16305(12) 0.15579(13) 0.07631(10) 0.0321(5) Uani 1 1 d . A .
C73 C 0.11786(15) 0.13721(17) 0.10764(12) 0.0341(6) Uani 1 1 d D . .
C74 C 0.07464(16) 0.07169(18) 0.07955(13) 0.0378(6) Uani 1 1 d . A .
H74 H 0.0385 0.0459 0.0918 0.045 Uiso 1 1 calc R . .
C75 C 0.09559(15) 0.05189(17) 0.02985(13) 0.0351(6) Uani 1 1 d . A .
H75 H 0.0756 0.0090 0.0017 0.042 Uiso 1 1 calc R . .
C76A C 0.1143(5) 0.1766(5) 0.1633(3) 0.0319(16) Uani 0.55 1 d PD A 1
C77A C 0.1212(4) 0.1373(4) 0.2194(3) 0.0405(14) Uani 0.55 1 d PD A 1
H77A H 0.1264 0.0825 0.2220 0.049 Uiso 0.55 1 calc PR A 1
C78A C 0.1202(4) 0.1797(4) 0.2712(3) 0.0529(17) Uani 0.55 1 d PD A 1
H78A H 0.1238 0.1533 0.3089 0.063 Uiso 0.55 1 calc PR A 1
C79A C 0.1141(4) 0.2600(4) 0.2681(3) 0.0484(15) Uani 0.55 1 d PD A 1
H79A H 0.1168 0.2884 0.3047 0.058 Uiso 0.55 1 calc PR A 1
C80A C 0.1043(3) 0.2993(3) 0.2123(3) 0.0453(14) Uani 0.55 1 d PD A 1
H80A H 0.0976 0.3541 0.2095 0.054 Uiso 0.55 1 calc PR A 1
C81A C 0.1043(3) 0.2566(3) 0.1600(2) 0.0363(12) Uani 0.55 1 d PD A 1
H81A H 0.0973 0.2829 0.1214 0.044 Uiso 0.55 1 calc PR A 1
C76B C 0.1188(9) 0.1950(5) 0.1571(5) 0.035(3) Uiso 0.45 1 d PD A 2
C77B C 0.1144(6) 0.1657(4) 0.2125(4) 0.041(2) Uiso 0.45 1 d PD A 2
H77B H 0.1109 0.1113 0.2173 0.049 Uiso 0.45 1 calc PR A 2
C78B C 0.1151(6) 0.2160(5) 0.2618(4) 0.052(3) Uiso 0.45 1 d PD A 2
H78B H 0.1118 0.1956 0.2993 0.062 Uiso 0.45 1 calc PR A 2
C79B C 0.1205(6) 0.2948(5) 0.2546(4) 0.051(2) Uiso 0.45 1 d PD A 2
H79B H 0.1223 0.3290 0.2879 0.062 Uiso 0.45 1 calc PR A 2
C80B C 0.1235(6) 0.3244(4) 0.1992(4) 0.061(3) Uiso 0.45 1 d PD A 2
H80B H 0.1273 0.3789 0.1947 0.073 Uiso 0.45 1 calc PR A 2
C81B C 0.1210(5) 0.2758(4) 0.1503(4) 0.043(2) Uiso 0.45 1 d PD A 2
H81B H 0.1208 0.2971 0.1118 0.052 Uiso 0.45 1 calc PR A 2
N82A N 0.2013(16) 0.2242(10) -0.0398(7) 0.038(8) Uiso 0.33 1 d PD A 1
N83A N 0.2288(15) 0.2657(6) 0.0155(9) 0.030(5) Uiso 0.33 1 d PD A 1
C84A C 0.2348(7) 0.3421(5) 0.0055(4) 0.029(3) Uiso 0.33 1 d PD A 1
C85A C 0.2142(6) 0.3503(5) -0.0598(4) 0.033(2) Uiso 0.33 1 d PD A 1
H85A H 0.2119 0.3970 -0.0827 0.040 Uiso 0.33 1 calc PR A 1
C86A C 0.1979(6) 0.2772(5) -0.0843(5) 0.035(3) Uiso 0.33 1 d PD A 1
H86A H 0.1856 0.2649 -0.1280 0.042 Uiso 0.33 1 calc PR A 1
C87A C 0.2520(7) 0.4033(5) 0.0536(4) 0.035(3) Uiso 0.33 1 d PD A 1
C88A C 0.2387(6) 0.3902(4) 0.1087(4) 0.035(2) Uiso 0.33 1 d PD A 1
H88A H 0.2217 0.3406 0.1160 0.042 Uiso 0.33 1 calc PR A 1
C89A C 0.2503(6) 0.4498(5) 0.1531(4) 0.038(2) Uiso 0.33 1 d PD A 1
H89A H 0.2416 0.4408 0.1906 0.046 Uiso 0.33 1 calc PR A 1
C90A C 0.2747(6) 0.5221(4) 0.1423(4) 0.039(2) Uiso 0.33 1 d PD A 1
H90A H 0.2807 0.5635 0.1716 0.047 Uiso 0.33 1 calc PR A 1
C91A C 0.2903(7) 0.5336(5) 0.0878(5) 0.055(3) Uiso 0.33 1 d PD A 1
H91A H 0.3083 0.5826 0.0807 0.066 Uiso 0.33 1 calc PR A 1
C92A C 0.2793(6) 0.4738(5) 0.0446(4) 0.041(3) Uiso 0.33 1 d PD A 1
H92A H 0.2909 0.4817 0.0082 0.049 Uiso 0.33 1 calc PR A 1
N82B N 0.1921(8) 0.2126(6) -0.0403(4) 0.022(3) Uiso 0.33 1 d PD A 2
N83B N 0.2148(6) 0.2568(5) 0.0136(6) 0.022(2) Uiso 0.33 1 d PD A 2
C84B C 0.2045(9) 0.3335(6) 0.0032(5) 0.032(5) Uiso 0.33 1 d PD A 2
C85B C 0.1622(7) 0.3377(6) -0.0633(5) 0.052(3) Uiso 0.33 1 d PD A 2
H85B H 0.1380 0.3827 -0.0871 0.062 Uiso 0.33 1 calc PR A 2
C86B C 0.1620(8) 0.2652(6) -0.0877(6) 0.040(4) Uiso 0.33 1 d PD A 2
H86B H 0.1432 0.2535 -0.1322 0.048 Uiso 0.33 1 calc PR A 2
C87B C 0.2188(7) 0.3936(6) 0.0526(5) 0.039(4) Uiso 0.33 1 d PD A 2
C88B C 0.1595(5) 0.4482(6) 0.0453(5) 0.064(3) Uiso 0.33 1 d PD A 2
H88B H 0.1104 0.4438 0.0103 0.076 Uiso 0.33 1 calc PR A 2
C89B C 0.1735(6) 0.5079(6) 0.0895(5) 0.070(3) Uiso 0.33 1 d PD A 2
H89B H 0.1347 0.5457 0.0832 0.084 Uiso 0.33 1 calc PR A 2
C90B C 0.2436(7) 0.5131(7) 0.1428(6) 0.044(4) Uiso 0.33 1 d PD A 2
H90B H 0.2532 0.5551 0.1720 0.052 Uiso 0.33 1 calc PR A 2
C91B C 0.2991(6) 0.4567(6) 0.1529(5) 0.067(3) Uiso 0.33 1 d PD A 2
H91B H 0.3459 0.4580 0.1905 0.080 Uiso 0.33 1 calc PR A 2
C92B C 0.2862(5) 0.3978(5) 0.1076(5) 0.057(3) Uiso 0.33 1 d PD A 2
H92B H 0.3249 0.3596 0.1148 0.068 Uiso 0.33 1 calc PR A 2
N82C N 0.2105(11) 0.2233(8) -0.0345(6) 0.025(4) Uiso 0.33 1 d P A 3
N83C N 0.2318(13) 0.2635(8) 0.0231(7) 0.027(4) Uiso 0.33 1 d P A 3
C84C C 0.2137(12) 0.3360(8) -0.0009(7) 0.036(6) Uiso 0.33 1 d P A 3
C85C C 0.1863(7) 0.3426(5) -0.0682(4) 0.0230(18) Uiso 0.33 1 d P A 3
H85C H 0.1764 0.3887 -0.0932 0.028 Uiso 0.33 1 calc PR A 3
C86C C 0.1772(10) 0.2670(7) -0.0894(6) 0.027(3) Uiso 0.33 1 d P A 3
H86C H 0.1532 0.2490 -0.1325 0.032 Uiso 0.33 1 calc PR A 3
C87C C 0.2314(9) 0.3981(5) 0.0502(5) 0.028(4) Uiso 0.33 1 d PD A 3
C88C C 0.2113(5) 0.3867(4) 0.1016(4) 0.029(2) Uiso 0.33 1 d PD A 3
H88C H 0.1922 0.3377 0.1076 0.035 Uiso 0.33 1 calc PR A 3
C89C C 0.2192(6) 0.4475(5) 0.1448(4) 0.037(2) Uiso 0.33 1 d PD A 3
H89C H 0.2084 0.4392 0.1815 0.045 Uiso 0.33 1 calc PR A 3
C90C C 0.2429(10) 0.5200(6) 0.1332(6) 0.057(6) Uiso 0.33 1 d PD A 3
H90C H 0.2440 0.5626 0.1600 0.068 Uiso 0.33 1 calc PR A 3
C91C C 0.2650(6) 0.5306(4) 0.0830(4) 0.037(2) Uiso 0.33 1 d PD A 3
H91C H 0.2868 0.5787 0.0784 0.044 Uiso 0.33 1 calc PR A 3
C92C C 0.2552(6) 0.4704(5) 0.0388(4) 0.032(2) Uiso 0.33 1 d PD A 3
H92C H 0.2649 0.4791 0.0016 0.038 Uiso 0.33 1 calc PR A 3
C93A C 0.6058(18) 0.529(2) 0.1262(7) 0.142(11) Uiso 0.25 1 d PD B 1
H93A H 0.6456 0.5395 0.1692 0.213 Uiso 0.25 1 calc PR B 1
H93B H 0.6051 0.4731 0.1172 0.213 Uiso 0.25 1 calc PR B 1
H93C H 0.5553 0.5445 0.1243 0.213 Uiso 0.25 1 calc PR B 1
C94A C 0.6235(13) 0.5744(17) 0.0762(8) 0.142(11) Uiso 0.25 1 d PD B 1
H94A H 0.6257 0.6306 0.0859 0.171 Uiso 0.25 1 calc PR B 1
H94B H 0.6744 0.5584 0.0778 0.171 Uiso 0.25 1 calc PR B 1
C95A C 0.5619(7) 0.5592(8) 0.0104(4) 0.061(4) Uiso 0.25 1 d PD B 1
H95A H 0.5350 0.6088 -0.0069 0.073 Uiso 0.25 1 calc PR B 1
H95B H 0.5873 0.5427 -0.0178 0.073 Uiso 0.25 1 calc PR B 1
C96A C 0.5025(7) 0.4999(8) 0.0057(4) 0.137(4) Uiso 0.50 1 d PRD . .
H96A H 0.5303 0.4525 0.0276 0.164 Uiso 0.25 1 d PR B 1
H96B H 0.4742 0.5194 0.0308 0.164 Uiso 0.25 1 d PR B 1
H96C H 0.4647 0.4651 -0.0255 0.205 Uiso 0.25 1 d PR B 2
H96D H 0.5474 0.5055 -0.0049 0.205 Uiso 0.25 1 d PR B 2
H96E H 0.4789 0.5508 0.0042 0.205 Uiso 0.25 1 d PR B 2
C97A C 0.4448(10) 0.4775(12) -0.0599(7) 0.104(7) Uiso 0.25 1 d PD B 1
H97A H 0.4098 0.4380 -0.0560 0.156 Uiso 0.25 1 calc PR B 1
H97B H 0.4719 0.4564 -0.0849 0.156 Uiso 0.25 1 calc PR B 1
H97C H 0.4150 0.5233 -0.0817 0.156 Uiso 0.25 1 calc PR B 1
C94B C 0.5271(8) 0.4649(7) 0.0716(5) 0.063(4) Uiso 0.25 1 d PD B 2
H94C H 0.4802 0.4584 0.0799 0.076 Uiso 0.25 1 calc PR B 2
H94D H 0.5472 0.4122 0.0701 0.076 Uiso 0.25 1 calc PR B 2
C95B C 0.5834(9) 0.5041(10) 0.1257(4) 0.079(5) Uiso 0.25 1 d PD B 2
H95C H 0.6174 0.4635 0.1538 0.095 Uiso 0.25 1 calc PR B 2
H95D H 0.5552 0.5272 0.1496 0.095 Uiso 0.25 1 calc PR B 2
C96B C 0.6349(7) 0.5656(7) 0.1202(5) 0.052(3) Uiso 0.25 1 d PD B 2
H96F H 0.6888 0.5466 0.1401 0.062 Uiso 0.25 1 calc PR B 2
H96G H 0.6313 0.6114 0.1450 0.062 Uiso 0.25 1 calc PR B 2
C97B C 0.6173(9) 0.5910(9) 0.0518(6) 0.063(4) Uiso 0.25 1 d PD B 2
H97D H 0.6523 0.6331 0.0525 0.094 Uiso 0.25 1 calc PR B 2
H97E H 0.5638 0.6093 0.0313 0.094 Uiso 0.25 1 calc PR B 2
H97F H 0.6243 0.5470 0.0275 0.094 Uiso 0.25 1 calc PR B 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5A Cu1 N16 92.5(8) . . ?
N5A Cu1 N72 100.1(8) . . ?
N5A Cu1 N83A 154.6(6) . . ?
N5A Cu1 N83B 158.0(4) . . ?
N5A Cu1 N83C 153.2(6) . . ?
N5B Cu1 N16 90.2(5) . . ?
N5B Cu1 N72 99.9(8) . . ?
N5B Cu1 N83A 158.6(9) . . ?
N5B Cu1 N83B 162.5(6) . . ?
N5B Cu1 N83C 157.2(9) . . ?
N5C Cu1 N16 96.0(4) . . ?
N5C Cu1 N72 94.2(4) . . ?
N5C Cu1 N83A 159.6(7) . . ?
N5C Cu1 N83B 161.1(6) . . ?
N5C Cu1 N83C 158.2(7) . . ?
N16 Cu1 N72 146.58(9) . . ?
N16 Cu1 N83A 88.7(7) . . ?
N16 Cu1 N83B 95.5(3) . . ?
N16 Cu1 N83C 89.0(7) . . ?
N72 Cu1 N83A 92.6(7) . . ?
N72 Cu1 N83B 84.3(3) . . ?
N72 Cu1 N83C 93.1(7) . . ?
N6A Cu2 N17 88.0(6) . . ?
N6A Cu2 N27 90.7(8) . . ?
N6A Cu2 N38 157.2(5) . . ?
N6B Cu2 N17 87.3(4) . . ?
N6B Cu2 N27 94.2(4) . . ?
N6B Cu2 N38 152.1(3) . . ?
N6C Cu2 N17 90.6(6) . . ?
N6C Cu2 N27 88.4(7) . . ?
N6C Cu2 N38 156.0(6) . . ?
N17 Cu2 N27 148.55(9) . . ?
N17 Cu2 N38 100.76(9) . . ?
N27 Cu2 N38 92.44(9) . . ?
N28 Cu3 N39 87.71(9) . . ?
N28 Cu3 N49 101.58(9) . . ?
N28 Cu3 N60 142.78(9) . . ?
N39 Cu3 N49 154.97(9) . . ?
N39 Cu3 N60 91.40(9) . . ?
N49 Cu3 N60 94.73(9) . . ?
N50 Cu4 N61 87.83(9) . . ?
N50 Cu4 N71 92.62(9) . . ?
N50 Cu4 N82A 155.3(6) . . ?
N50 Cu4 N82B 152.7(4) . . ?
N50 Cu4 N82C 159.5(4) . . ?
N61 Cu4 N71 143.43(9) . . ?
N61 Cu4 N82A 98.6(8) . . ?
N61 Cu4 N82B 103.3(4) . . ?
N61 Cu4 N82C 95.5(5) . . ?
N71 Cu4 N82A 96.0(6) . . ?
N71 Cu4 N82B 92.8(3) . . ?
N71 Cu4 N82C 96.5(4) . . ?
N5A N6A C7A 109.6(15) . . ?
N5A N6A Cu2 117.0(8) . . ?
C7A N6A Cu2 133.3(13) . . ?
N6A C7A C8A 108.0(11) . . ?
N6A C7A C10A 122.8(12) . . ?
C8A C7A C10A 129.2(9) . . ?
C9A C8A C7A 104.6(8) . . ?
N5A C9A C8A 111.1(13) . . ?
C11A C10A C15A 113.6(6) . . ?
C11A C10A C7A 123.5(8) . . ?
C15A C10A C7A 122.8(8) . . ?
C12A C11A C10A 122.3(7) . . ?
C11A C12A C13A 122.2(8) . . ?
C14A C13A C12A 116.0(7) . . ?
C15A C14A C13A 121.5(7) . . ?
C14A C15A C10A 124.0(7) . . ?
N6B N5B C9B 110.5(13) . . ?
N6B N5B Cu1 119.5(7) . . ?
C9B N5B Cu1 129.9(10) . . ?
C7B N6B N5B 105.3(12) . . ?
C7B N6B Cu2 135.8(11) . . ?
N5B N6B Cu2 118.2(7) . . ?
N6B C7B C8B 111.5(10) . . ?
N6B C7B C10B 119.6(11) . . ?
C8B C7B C10B 128.6(10) . . ?
C9B C8B C7B 104.5(8) . . ?
N5B C9B C8B 108.2(11) . . ?
C11B C10B C15B 120.6(7) . . ?
C11B C10B C7B 120.4(10) . . ?
C15B C10B C7B 118.7(10) . . ?
C10B C11B C12B 122.9(7) . . ?
C13B C12B C11B 117.0(8) . . ?
C14B C13B C12B 120.8(8) . . ?
C13B C14B C15B 121.6(8) . . ?
C14B C15B C10B 116.2(8) . . ?
C9C N5C N6C 105(2) . . ?
C9C N5C Cu1 130.1(19) . . ?
N6C N5C Cu1 119.3(9) . . ?
C7C N6C N5C 111(2) . . ?
C7C N6C Cu2 129.5(19) . . ?
N5C N6C Cu2 119.1(10) . . ?
N6C C7C C8C 106.6(15) . . ?
N6C C7C C10C 125.7(16) . . ?
C8C C7C C10C 127.2(15) . . ?
C9C C8C C7C 105.5(13) . . ?
N5C C9C C8C 110.8(18) . . ?
C11C C10C C15C 118.9(7) . . ?
C11C C10C C7C 123.0(11) . . ?
C15C C10C C7C 118.0(12) . . ?
C10C C11C C12C 120.4(7) . . ?
C13C C12C C11C 120.7(8) . . ?
C12C C13C C14C 118.9(7) . . ?
C15C C14C C13C 120.6(7) . . ?
C14C C15C C10C 120.3(7) . . ?
C20 N16 N17 107.3(2) . . ?
C20 N16 Cu1 129.2(2) . . ?
N17 N16 Cu1 122.95(16) . . ?
C18 N17 N16 108.4(2) . . ?
C18 N17 Cu2 137.03(19) . . ?
N16 N17 Cu2 112.72(16) . . ?
N17 C18 C19 109.1(2) . . ?
N17 C18 C21 121.4(2) . . ?
C19 C18 C21 129.5(3) . . ?
C20 C19 C18 105.1(2) . . ?
N16 C20 C19 110.2(3) . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 C18 121.3(3) . . ?
C22 C21 C18 119.7(3) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 119.9(3) . . ?
C23 C24 C25 120.2(3) . . ?
C24 C25 C26 120.0(3) . . ?
C21 C26 C25 120.2(3) . . ?
C31 N27 N28 107.4(2) . . ?
C31 N27 Cu2 127.85(18) . . ?
N28 N27 Cu2 124.26(16) . . ?
C29 N28 N27 108.3(2) . . ?
C29 N28 Cu3 138.28(17) . . ?
N27 N28 Cu3 111.60(15) . . ?
N28 C29 C30 109.2(2) . . ?
N28 C29 C32 121.6(2) . . ?
C30 C29 C32 129.2(2) . . ?
C31 C30 C29 105.2(2) . . ?
N27 C31 C30 109.9(2) . . ?
C33 C32 C37 119.3(3) . . ?
C33 C32 C29 119.6(3) . . ?
C37 C32 C29 121.1(2) . . ?
C34 C33 C32 120.7(3) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C37 120.2(3) . . ?
C32 C37 C36 119.5(3) . . ?
C42 N38 N39 107.6(2) . . ?
C42 N38 Cu2 129.3(2) . . ?
N39 N38 Cu2 119.91(16) . . ?
C40 N39 N38 108.9(2) . . ?
C40 N39 Cu3 132.45(19) . . ?
N38 N39 Cu3 117.86(16) . . ?
N39 C40 C41 108.3(2) . . ?
N39 C40 C43 121.7(2) . . ?
C41 C40 C43 130.0(3) . . ?
C42 C41 C40 105.2(3) . . ?
N38 C42 C41 110.1(3) . . ?
C48 C43 C44 118.2(3) . . ?
C48 C43 C40 119.6(3) . . ?
C44 C43 C40 122.1(3) . . ?
C45 C44 C43 121.7(3) . . ?
C46 C45 C44 119.5(4) . . ?
C47 C46 C45 119.2(4) . . ?
C46 C47 C48 122.2(4) . . ?
C47 C48 C43 119.2(4) . . ?
C53 N49 N50 107.1(2) . . ?
C53 N49 Cu3 131.5(2) . . ?
N50 N49 Cu3 120.13(17) . . ?
C51 N50 N49 108.9(2) . . ?
C51 N50 Cu4 132.3(2) . . ?
N49 N50 Cu4 118.04(17) . . ?
N50 C51 C52 108.5(3) . . ?
N50 C51 C54 120.8(3) . . ?
C52 C51 C54 130.6(3) . . ?
C53 C52 C51 104.9(3) . . ?
N49 C53 C52 110.5(3) . . ?
C55 C54 C59 117.7(3) . . ?
C55 C54 C51 122.0(3) . . ?
C59 C54 C51 120.3(3) . . ?
C54 C55 C56 121.1(3) . . ?
C57 C56 C55 120.6(4) . . ?
C56 C57 C58 119.5(4) . . ?
C57 C58 C59 120.4(4) . . ?
C54 C59 C58 120.6(4) . . ?
C64 N60 N61 107.6(2) . . ?
C64 N60 Cu3 128.77(18) . . ?
N61 N60 Cu3 122.50(17) . . ?
C62 N61 N60 108.2(2) . . ?
C62 N61 Cu4 136.54(18) . . ?
N60 N61 Cu4 109.40(15) . . ?
N61 C62 C63 109.3(2) . . ?
N61 C62 C65 120.6(3) . . ?
C63 C62 C65 129.6(3) . . ?
C64 C63 C62 105.0(2) . . ?
N60 C64 C63 109.9(2) . . ?
C70 C65 C66 119.7(3) . . ?
C70 C65 C62 120.3(3) . . ?
C66 C65 C62 119.9(4) . . ?
C65 C66 C67 118.1(5) . . ?
C68 C67 C66 121.3(5) . . ?
C69 C68 C67 120.2(4) . . ?
C68 C69 C70 120.8(5) . . ?
C65 C70 C69 119.9(4) . . ?
C75 N71 N72 107.7(2) . . ?
C75 N71 Cu4 127.36(18) . . ?
N72 N71 Cu4 124.83(17) . . ?
C73 N72 N71 107.9(2) . . ?
C73 N72 Cu1 135.82(18) . . ?
N71 N72 Cu1 110.77(16) . . ?
N72 C73 C74 109.2(2) . . ?
N72 C73 C76A 127.5(4) . . ?
C74 C73 C76A 123.3(4) . . ?
N72 C73 C76B 115.0(5) . . ?
C74 C73 C76B 135.2(5) . . ?
C75 C74 C73 105.3(2) . . ?
N71 C75 C74 109.9(2) . . ?
C81A C76A C77A 119.2(4) . . ?
C81A C76A C73 117.8(6) . . ?
C77A C76A C73 123.0(6) . . ?
C78A C77A C76A 119.3(6) . . ?
C79A C78A C77A 120.5(5) . . ?
C80A C79A C78A 120.8(5) . . ?
C79A C80A C81A 118.5(5) . . ?
C76A C81A C80A 121.5(5) . . ?
C77B C76B C81B 118.3(6) . . ?
C77B C76B C73 117.1(7) . . ?
C81B C76B C73 124.6(7) . . ?
C76B C77B C78B 120.9(6) . . ?
C79B C78B C77B 119.1(6) . . ?
C78B C79B C80B 120.3(7) . . ?
C81B C80B C79B 120.8(7) . . ?
C80B C81B C76B 120.4(6) . . ?
C86A N82A N83A 103.0(15) . . ?
C86A N82A Cu4 135.2(12) . . ?
N83A N82A Cu4 120.6(9) . . ?
C84A N83A N82A 112.6(14) . . ?
C84A N83A Cu1 129.5(13) . . ?
N82A N83A Cu1 117.6(8) . . ?
N83A C84A C85A 106.0(9) . . ?
N83A C84A C87A 125.9(10) . . ?
C85A C84A C87A 127.9(8) . . ?
C86A C85A C84A 105.3(8) . . ?
N82A C86A C85A 112.7(12) . . ?
C92A C87A C88A 119.8(6) . . ?
C92A C87A C84A 120.7(8) . . ?
C88A C87A C84A 119.5(8) . . ?
C89A C88A C87A 120.0(6) . . ?
C90A C89A C88A 120.0(6) . . ?
C89A C90A C91A 119.3(6) . . ?
C92A C91A C90A 120.1(7) . . ?
C87A C92A C91A 120.6(7) . . ?
C86B N82B N83B 102.9(10) . . ?
C86B N82B Cu4 133.9(8) . . ?
N83B N82B Cu4 122.6(7) . . ?
C84B N83B N82B 115.0(10) . . ?
C84B N83B Cu1 125.6(7) . . ?
N82B N83B Cu1 119.2(7) . . ?
N83B C84B C85B 102.7(9) . . ?
N83B C84B C87B 126.2(10) . . ?
C85B C84B C87B 129.7(10) . . ?
C86B C85B C84B 107.4(10) . . ?
N82B C86B C85B 111.0(10) . . ?
C92B C87B C88B 117.8(6) . . ?
C92B C87B C84B 123.0(10) . . ?
C88B C87B C84B 119.1(10) . . ?
C89B C88B C87B 119.8(7) . . ?
C88B C89B C90B 120.9(7) . . ?
C91B C90B C89B 119.5(7) . . ?
C90B C91B C92B 119.7(7) . . ?
C87B C92B C91B 121.8(7) . . ?
C86C N82C N83C 115.8(12) . . ?
C86C N82C Cu4 120.1(11) . . ?
N83C N82C Cu4 120.7(10) . . ?
C84C N83C N82C 98.8(13) . . ?
C84C N83C Cu1 143.0(12) . . ?
N82C N83C Cu1 118.0(9) . . ?
N83C C84C C85C 115.7(12) . . ?
N83C C84C C87C 113.8(13) . . ?
C85C C84C C87C 130.4(12) . . ?
C86C C85C C84C 104.1(10) . . ?
N82C C86C C85C 104.7(12) . . ?
C92C C87C C88C 120.6(6) . . ?
C92C C87C C84C 118.5(10) . . ?
C88C C87C C84C 119.9(11) . . ?
C87C C88C C89C 120.1(7) . . ?
C90C C89C C88C 119.1(7) . . ?
C91C C90C C89C 120.6(7) . . ?
C90C C91C C92C 120.0(7) . . ?
C87C C92C C91C 119.1(6) . . ?
C95A C94A C93A 109.6(8) . . ?
C96A C95A C94A 116.7(7) . . ?
C95A C96A C97A 118.1(7) . . ?
C95A C96A C94B 106.6(5) . . ?
C97A C96A C94B 134.0(10) . . ?
C95B C94B C96A 119.4(8) . . ?
C94B C95B C96B 123.4(7) . . ?
C95B C96B C97B 114.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5A 1.909(17) . ?
Cu1 N5B 2.080(13) . ?
Cu1 N5C 1.97(2) . ?
Cu1 N16 1.990(2) . ?
Cu1 N72 1.988(2) . ?
Cu1 N83A 2.040(16) . ?
Cu1 N83B 2.006(12) . ?
Cu1 N83C 1.886(14) . ?
Cu2 N6A 2.058(17) . ?
Cu2 N6B 1.888(15) . ?
Cu2 N6C 1.96(3) . ?
Cu2 N17 1.977(2) . ?
Cu2 N27 1.993(2) . ?
Cu2 N38 1.987(2) . ?
Cu3 N28 1.973(2) . ?
Cu3 N39 1.965(2) . ?
Cu3 N49 1.983(2) . ?
Cu3 N60 1.994(2) . ?
Cu4 N50 1.953(2) . ?
Cu4 N61 1.984(2) . ?
Cu4 N71 2.004(2) . ?
Cu4 N82A 2.033(17) . ?
Cu4 N82B 1.827(10) . ?
Cu4 N82C 2.030(15) . ?
Cu1 Cu2 3.2881(6) . ?
Cu2 Cu3 3.2839(7) . ?
Cu3 Cu4 3.2771(7) . ?
Cu1 Cu4 3.3342(7) . ?
N5A C9A 1.355(8) . ?
N5A N6A 1.357(9) . ?
N6A C7A 1.363(8) . ?
C7A C8A 1.401(9) . ?
C7A C10A 1.511(8) . ?
C8A C9A 1.375(9) . ?
C10A C11A 1.415(12) . ?
C10A C15A 1.417(10) . ?
C11A C12A 1.363(12) . ?
C12A C13A 1.423(11) . ?
C13A C14A 1.372(11) . ?
C14A C15A 1.371(10) . ?
N5B N6B 1.359(9) . ?
N5B C9B 1.363(8) . ?
N6B C7B 1.354(8) . ?
C7B C8B 1.394(8) . ?
C7B C10B 1.460(8) . ?
C8B C9B 1.381(9) . ?
C10B C11B 1.335(12) . ?
C10B C15B 1.418(12) . ?
C11B C12B 1.411(11) . ?
C12B C13B 1.378(12) . ?
C13B C14B 1.375(12) . ?
C14B C15B 1.417(12) . ?
N5C C9C 1.349(9) . ?
N5C N6C 1.360(9) . ?
N6C C7C 1.357(9) . ?
C7C C8C 1.395(9) . ?
C7C C10C 1.477(9) . ?
C8C C9C 1.378(9) . ?
C10C C11C 1.390(12) . ?
C10C C15C 1.397(11) . ?
C11C C12C 1.397(11) . ?
C12C C13C 1.376(11) . ?
C13C C14C 1.403(10) . ?
C14C C15C 1.384(10) . ?
N16 C20 1.350(4) . ?
N16 N17 1.373(3) . ?
N17 C18 1.355(3) . ?
C18 C19 1.391(4) . ?
C18 C21 1.470(4) . ?
C19 C20 1.383(4) . ?
C21 C26 1.386(4) . ?
C21 C22 1.401(4) . ?
C22 C23 1.390(5) . ?
C23 C24 1.375(6) . ?
C24 C25 1.392(6) . ?
C25 C26 1.397(5) . ?
N27 C31 1.353(3) . ?
N27 N28 1.375(3) . ?
N28 C29 1.348(3) . ?
C29 C30 1.394(4) . ?
C29 C32 1.474(4) . ?
C30 C31 1.380(4) . ?
C32 C33 1.394(4) . ?
C32 C37 1.395(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.376(5) . ?
C35 C36 1.386(5) . ?
C36 C37 1.399(4) . ?
N38 C42 1.346(4) . ?
N38 N39 1.362(3) . ?
N39 C40 1.352(3) . ?
C40 C41 1.399(4) . ?
C40 C43 1.466(4) . ?
C41 C42 1.376(4) . ?
C43 C48 1.392(5) . ?
C43 C44 1.397(4) . ?
C44 C45 1.390(5) . ?
C45 C46 1.377(6) . ?
C46 C47 1.373(7) . ?
C47 C48 1.389(6) . ?
N49 C53 1.348(4) . ?
N49 N50 1.362(3) . ?
N50 C51 1.358(3) . ?
C51 C52 1.391(4) . ?
C51 C54 1.469(4) . ?
C52 C53 1.381(4) . ?
C54 C55 1.386(5) . ?
C54 C59 1.392(5) . ?
C55 C56 1.387(5) . ?
C56 C57 1.367(6) . ?
C57 C58 1.370(7) . ?
C58 C59 1.396(6) . ?
N60 C64 1.352(3) . ?
N60 N61 1.369(3) . ?
N61 C62 1.355(3) . ?
C62 C63 1.391(4) . ?
C62 C65 1.477(4) . ?
C63 C64 1.386(4) . ?
C65 C70 1.393(5) . ?
C65 C66 1.401(5) . ?
C66 C67 1.411(7) . ?
C67 C68 1.372(9) . ?
C68 C69 1.352(8) . ?
C69 C70 1.397(5) . ?
N71 C75 1.349(4) . ?
N71 N72 1.381(3) . ?
N72 C73 1.360(3) . ?
C73 C74 1.389(4) . ?
C73 C76A 1.466(5) . ?
C73 C76B 1.499(7) . ?
C74 C75 1.388(4) . ?
C76A C81A 1.388(9) . ?
C76A C77A 1.404(9) . ?
C77A C78A 1.395(7) . ?
C78A C79A 1.389(9) . ?
C79A C80A 1.385(8) . ?
C80A C81A 1.402(7) . ?
C76B C77B 1.394(10) . ?
C76B C81B 1.404(10) . ?
C77B C78B 1.413(10) . ?
C78B C79B 1.377(10) . ?
C79B C80B 1.386(10) . ?
C80B C81B 1.378(10) . ?
N82A C86A 1.347(10) . ?
N82A N83A 1.355(10) . ?
N83A C84A 1.350(9) . ?
C84A C85A 1.383(8) . ?
C84A C87A 1.459(8) . ?
C85A C86A 1.360(8) . ?
C87A C92A 1.370(10) . ?
C87A C88A 1.398(10) . ?
C88A C89A 1.394(10) . ?
C89A C90A 1.385(10) . ?
C90A C91A 1.404(11) . ?
C91A C92A 1.383(10) . ?
N82B C86B 1.346(9) . ?
N82B N83B 1.356(8) . ?
N83B C84B 1.344(9) . ?
C84B C85B 1.398(9) . ?
C84B C87B 1.471(8) . ?
C85B C86B 1.367(9) . ?
C87B C92B 1.379(11) . ?
C87B C88B 1.423(11) . ?
C88B C89B 1.386(11) . ?
C89B C90B 1.391(12) . ?
C90B C91B 1.382(12) . ?
C91B C92B 1.397(11) . ?
N82C C86C 1.374(15) . ?
N82C N83C 1.390(14) . ?
N83C C84C 1.351(17) . ?
C84C C85C 1.409(16) . ?
C84C C87C 1.514(15) . ?
C85C C86C 1.377(14) . ?
C87C C92C 1.386(11) . ?
C87C C88C 1.386(11) . ?
C88C C89C 1.404(9) . ?
C89C C90C 1.390(12) . ?
C90C C91C 1.383(12) . ?
C91C C92C 1.406(10) . ?
C93A C94A 1.532(10) . ?
C94A C95A 1.502(9) . ?
C95A C96A 1.492(9) . ?
C96A C97A 1.499(9) . ?
C96A C94B 1.504(9) . ?
C94B C95B 1.430(8) . ?
C95B C96B 1.482(8) . ?
C96B C97B 1.519(9) . ?
