#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:58:42 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179771 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006705.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_7006705
loop_
_publ_author_name
'Benisvy, Laurent'
'Bill, Eckhard'
'Blake, Alexander J.'
'Collison, David'
'Davies, E. Stephen'
'Garner, C. David'
'McArdle, Graeme'
'McInnes, Eric J. L.'
'McMaster, Jonathan'
'Ross, Stephanie H. K.'
'Wilson, Claire'
_publ_section_title
;
 Phenoxyl radicals: H-bonded and coordinated to Cu(II) and Zn(II).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              258
_journal_page_last               267
_journal_paper_doi               10.1039/b513221p
_journal_year                    2006
_chemical_formula_moiety         'C62 H70 Cu N4 O6, 2(C H4 O)'
_chemical_formula_sum            'C64 H78 Cu N4 O8'
_chemical_formula_weight         1094.84
_chemical_name_common            (Cu(PhOMeL2)).2MeOH
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
;
geometrically calculated; delta-F synthesis for OH/MeOH,
one OH could not be located
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.802(3)
_cell_angle_beta                 98.699(3)
_cell_angle_gamma                108.413(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9669(8)
_cell_length_b                   13.2272(8)
_cell_length_c                   18.4793(11)
_cell_measurement_reflns_used    49395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.0
_cell_volume                     2847.4(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'COLLECT (Hooft, 1998); DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Nonius kappaCCD area detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_av_sigmaI/netI    0.242
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43424
_diffrn_reflns_theta_full        24.35
_diffrn_reflns_theta_max         24.35
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.38
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    'riding model; rigid rotating group for MeOH'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.189
_refine_ls_R_factor_gt           0.0677
_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)+(0.031P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.127
_refine_ls_wR_factor_ref         0.173
_reflns_number_gt                3891
_reflns_number_total             17368
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b513221p.txt
_cod_data_source_block           CUIMTB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7006705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu Uani 0.56084(6) 0.35591(6) 0.26321(4) 1.000 0.0404(3) . .
O1 O Uani 0.5948(3) 0.2298(3) 0.2213(2) 1.000 0.0426(16) . .
O2 O Uani 0.6930(3) 0.8859(3) -0.0221(2) 1.000 0.0525(17) . .
O3 O Uani 0.2537(3) 0.6415(4) 0.2823(2) 1.000 0.0572(19) . .
O1A O Uani 0.4703(3) 0.2730(3) 0.3186(2) 1.000 0.0370(14) . .
O2A O Uani 0.8050(3) 1.1367(3) 0.5309(2) 1.000 0.0516(17) . .
O3A O Uani 0.9931(3) 0.7062(3) 0.1968(2) 1.000 0.0529(17) . .
N2 N Uani 0.6924(3) 0.4608(4) 0.0969(3) 1.000 0.0383(17) . .
N5 N Uani 0.5935(4) 0.4114(4) 0.1769(3) 1.000 0.0357(17) . .
N2A N Uani 0.5319(4) 0.6047(4) 0.4247(3) 1.000 0.0402(19) . .
N5A N Uani 0.5816(4) 0.4945(4) 0.3407(3) 1.000 0.0350(17) . .
C1 C Uani 0.6680(5) 0.3884(5) 0.1400(4) 1.000 0.038(2) . .
C1A C Uani 0.5028(5) 0.5013(5) 0.3800(4) 1.000 0.038(2) . .
C3 C Uani 0.6337(5) 0.5316(5) 0.1069(3) 1.000 0.036(2) . .
C3A C Uani 0.6322(5) 0.6698(5) 0.4143(3) 1.000 0.035(2) . .
C4 C Uani 0.5706(4) 0.4981(5) 0.1565(3) 1.000 0.035(2) . .
C4A C Uani 0.6632(5) 0.6024(5) 0.3633(3) 1.000 0.039(2) . .
C6 C Uani 0.6466(5) 0.6198(5) 0.0697(3) 1.000 0.039(2) . .
C6A C Uani 0.6802(5) 0.7906(5) 0.4500(3) 1.000 0.037(2) . .
C7 C Uani 0.7503(5) 0.6826(5) 0.0602(3) 1.000 0.044(3) . .
C7A C Uani 0.6123(5) 0.8535(5) 0.4478(3) 1.000 0.043(3) . .
C8 C Uani 0.7613(5) 0.7687(5) 0.0290(4) 1.000 0.045(3) . .
C8A C Uani 0.6556(5) 0.9685(5) 0.4749(4) 1.000 0.046(3) . .
C9 C Uani 0.6704(5) 0.7959(5) 0.0058(4) 1.000 0.043(3) . .
C9A C Uani 0.7704(5) 1.0232(5) 0.5065(3) 1.000 0.042(2) . .
C10 C Uani 0.5658(5) 0.7333(5) 0.0122(3) 1.000 0.044(2) . .
C10A C Uani 0.8375(5) 0.9612(5) 0.5114(3) 1.000 0.043(3) . .
C11 C Uani 0.5550(5) 0.6470(5) 0.0437(3) 1.000 0.041(2) . .
C11A C Uani 0.7925(5) 0.8462(5) 0.4841(3) 1.000 0.039(2) . .
C12 C Uani 0.4891(5) 0.5403(5) 0.1863(3) 1.000 0.034(2) . .
C12A C Uani 0.7565(4) 0.6307(5) 0.3256(3) 1.000 0.036(2) . .
C13 C Uani 0.5099(5) 0.6524(5) 0.2165(3) 1.000 0.042(3) . .
C13A C Uani 0.8119(4) 0.5584(5) 0.3045(3) 1.000 0.041(2) . .
C14 C Uani 0.4341(5) 0.6896(5) 0.2482(3) 1.000 0.043(2) . .
C14A C Uani 0.8934(4) 0.5797(5) 0.2624(3) 1.000 0.040(2) . .
C15 C Uani 0.3331(5) 0.6134(5) 0.2501(3) 1.000 0.040(3) . .
C15A C Uani 0.9188(5) 0.6776(6) 0.2413(3) 1.000 0.042(3) . .
C16 C Uani 0.3090(5) 0.5014(5) 0.2177(3) 1.000 0.045(3) . .
C16A C Uani 0.8684(5) 0.7536(5) 0.2635(3) 1.000 0.045(2) . .
C17 C Uani 0.3854(5) 0.4642(5) 0.1873(3) 1.000 0.043(2) . .
C17A C Uani 0.7893(5) 0.7301(5) 0.3051(3) 1.000 0.042(2) . .
C18 C Uani 0.7166(5) 0.3054(5) 0.1454(3) 1.000 0.038(2) . .
C18A C Uani 0.3960(5) 0.4103(5) 0.3695(3) 1.000 0.035(2) . .
C19 C Uani 0.6745(5) 0.2257(5) 0.1850(3) 1.000 0.039(2) . .
C19A C Uani 0.3832(5) 0.2999(5) 0.3351(3) 1.000 0.040(2) . .
C20 C Uani 0.7211(5) 0.1414(5) 0.1842(3) 1.000 0.038(2) . .
C20A C Uani 0.2764(5) 0.2152(5) 0.3191(3) 1.000 0.039(2) . .
C21 C Uani 0.8066(5) 0.1423(5) 0.1474(3) 1.000 0.041(2) . .
C21A C Uani 0.1903(5) 0.2477(6) 0.3407(3) 1.000 0.044(3) . .
C22 C Uani 0.8538(4) 0.2247(5) 0.1110(3) 1.000 0.038(2) . .
C22A C Uani 0.2018(5) 0.3556(6) 0.3756(4) 1.000 0.046(3) . .
C23 C Uani 0.8062(5) 0.3030(5) 0.1114(3) 1.000 0.039(2) . .
C23A C Uani 0.3063(5) 0.4371(5) 0.3902(3) 1.000 0.043(2) . .
C24 C Uani 0.6046(5) 0.9253(5) -0.0406(4) 1.000 0.054(3) . .
C24A C Uani 0.9210(5) 1.1965(5) 0.5623(4) 1.000 0.062(3) . .
C25 C Uani 0.2686(5) 0.7560(5) 0.3047(4) 1.000 0.065(3) . .
C25A C Uani 1.0245(5) 0.6207(5) 0.1561(4) 1.000 0.059(3) . .
C26 C Uani 0.6767(5) 0.0527(5) 0.2244(4) 1.000 0.048(3) . .
C26A C Uani 0.2568(5) 0.0933(5) 0.2797(4) 1.000 0.045(2) . .
C27 C Uani 0.7394(5) -0.0286(5) 0.2197(4) 1.000 0.058(3) . .
C27A C Uani 0.1360(5) 0.0143(5) 0.2686(4) 1.000 0.063(3) . .
C28 C Uani 0.6899(5) 0.1063(5) 0.3090(3) 1.000 0.058(3) . .
C28A C Uani 0.3353(5) 0.0544(5) 0.3268(4) 1.000 0.055(3) . .
C29 C Uani 0.5507(5) -0.0164(5) 0.1862(4) 1.000 0.056(3) . .
C29A C Uani 0.2799(5) 0.0841(5) 0.1997(3) 1.000 0.053(3) . .
C30 C Uani 0.9528(5) 0.2220(4) 0.0752(3) 1.000 0.046(3) . .
C30A C Uani 0.1043(5) 0.3872(4) 0.3988(3) 1.000 0.053(3) . .
C31 C Uani 1.0115(5) 0.3325(5) 0.0607(4) 1.000 0.072(3) . .
C31A C Uiso 0.1371(6) 0.4343(6) 0.4870(4) 0.700 0.045(2) . .
C32 C Uani 1.0390(5) 0.1986(6) 0.1272(4) 1.000 0.089(4) . .
C32A C Uiso -0.0036(6) 0.2841(6) 0.3781(5) 0.700 0.052(3) . .
C33 C Uani 0.9077(5) 0.1321(5) -0.0004(4) 1.000 0.091(3) . .
C33A C Uiso 0.0849(7) 0.4723(7) 0.3618(5) 0.700 0.052(3) . .
C31' C Uiso 0.135(2) 0.5128(8) 0.4334(13) 0.300 0.124(11) . .
C32' C Uiso 0.0385(18) 0.3219(17) 0.4453(11) 0.300 0.095(9) . .
C33' C Uiso 0.0238(17) 0.3609(19) 0.3196(8) 0.300 0.099(9) . .
O1SA O Uani 0.5785(3) 0.3231(3) 0.4673(2) 1.000 0.0466(17) . .
C1SA C Uani 0.6384(5) 0.2533(5) 0.4801(4) 1.000 0.062(3) . .
O1S O Uani 0.2462(4) 0.5963(4) 0.0497(3) 1.000 0.0678(17) . .
C1S C Uani 0.3026(5) 0.7148(6) 0.0809(4) 1.000 0.072(3) . .
H7AA H Uiso 0.53400 0.81650 0.42710 1.000 0.0510 calc R
H7A H Uiso 0.81420 0.66490 0.07580 1.000 0.0530 calc R
H8A H Uiso 0.83260 0.81020 0.02330 1.000 0.0550 calc R
H10A H Uiso 0.91540 0.99770 0.53370 1.000 0.0510 calc R
H2AA H Uiso 0.49360 0.62780 0.45580 1.000 0.0480 calc R
H8AA H Uiso 0.60770 1.00980 0.47200 1.000 0.0560 calc R
H2A H Uiso 0.73920 0.46200 0.06690 1.000 0.0460 calc R
H13A H Uiso 0.57850 0.70540 0.21530 1.000 0.0510 calc R
H13B H Uiso 0.79370 0.49170 0.31930 1.000 0.0500 calc R
H14A H Uiso 0.93000 0.52900 0.24860 1.000 0.0480 calc R
H14B H Uiso 0.45090 0.76700 0.26870 1.000 0.0520 calc R
H16A H Uiso 0.23840 0.44910 0.21640 1.000 0.0540 calc R
H16B H Uiso 0.88850 0.82140 0.25010 1.000 0.0530 calc R
H17A H Uiso 0.36810 0.38670 0.16670 1.000 0.0520 calc R
H17B H Uiso 0.75550 0.78280 0.32040 1.000 0.0500 calc R
H21A H Uiso 0.83570 0.08460 0.14620 1.000 0.0490 calc R
H21B H Uiso 0.11860 0.19130 0.33060 1.000 0.0540 calc R
H23A H Uiso 0.31750 0.51220 0.41460 1.000 0.0520 calc R
H23B H Uiso 0.83510 0.35890 0.08750 1.000 0.0460 calc R
H24A H Uiso 0.63220 0.98980 -0.05970 1.000 0.0810 calc R
H24B H Uiso 0.57810 0.94690 0.00530 1.000 0.0810 calc R
H24C H Uiso 0.54270 0.86610 -0.08000 1.000 0.0810 calc R
H24D H Uiso 0.93510 1.27640 0.57750 1.000 0.0930 calc R
H24E H Uiso 0.96260 1.18020 0.52390 1.000 0.0930 calc R
H24F H Uiso 0.94550 1.17440 0.60710 1.000 0.0930 calc R
H25A H Uiso 0.20760 0.76530 0.32770 1.000 0.0970 calc R
H25B H Uiso 0.26820 0.78390 0.25980 1.000 0.0970 calc R
H25C H Uiso 0.34040 0.79780 0.34210 1.000 0.0970 calc R
H25D H Uiso 1.07790 0.65150 0.12720 1.000 0.0890 calc R
H25E H Uiso 0.95790 0.56160 0.12070 1.000 0.0890 calc R
H25F H Uiso 1.05950 0.59010 0.19230 1.000 0.0890 calc R
H27A H Uiso 0.81900 0.01260 0.24400 1.000 0.0870 calc R
H27B H Uiso 0.73060 -0.06670 0.16600 1.000 0.0870 calc R
H27C H Uiso 0.70850 -0.08350 0.24620 1.000 0.0870 calc R
H27D H Uiso 0.11790 0.01780 0.31850 1.000 0.0950 calc R
H27E H Uiso 0.12850 -0.06200 0.24330 1.000 0.0950 calc R
H27F H Uiso 0.08440 0.03660 0.23690 1.000 0.0950 calc R
H28A H Uiso 0.76910 0.14950 0.33330 1.000 0.0880 calc R
H28B H Uiso 0.66180 0.04830 0.33370 1.000 0.0880 calc R
H28C H Uiso 0.64710 0.15570 0.31430 1.000 0.0880 calc R
H28D H Uiso 0.41300 0.10320 0.33380 1.000 0.0830 calc R
H28E H Uiso 0.32550 -0.02210 0.30020 1.000 0.0830 calc R
H28F H Uiso 0.31800 0.05700 0.37690 1.000 0.0830 calc R
H29A H Uiso 0.35660 0.13330 0.20430 1.000 0.0800 calc R
H29B H Uiso 0.22710 0.10590 0.16870 1.000 0.0800 calc R
H29C H Uiso 0.27080 0.00710 0.17500 1.000 0.0800 calc R
H29D H Uiso 0.50840 0.03340 0.18870 1.000 0.0840 calc R
H29E H Uiso 0.52200 -0.07130 0.21310 1.000 0.0840 calc R
H29F H Uiso 0.54260 -0.05470 0.13260 1.000 0.0840 calc R
H31A H Uiso 1.07410 0.32800 0.03800 1.000 0.1080 calc R
H31B H Uiso 1.03980 0.39190 0.10910 1.000 0.1080 calc R
H31C H Uiso 0.95840 0.34860 0.02550 1.000 0.1080 calc R
H31D H Uiso 0.20570 0.42330 0.50750 0.700 0.0670 calc R
H31E H Uiso 0.07650 0.39550 0.50820 0.700 0.0670 calc R
H31F H Uiso 0.14980 0.51390 0.50120 0.700 0.0670 calc R
H32A H Uiso 1.10080 0.19660 0.10290 1.000 0.1330 calc R
H32B H Uiso 1.00420 0.12670 0.13630 1.000 0.1330 calc R
H32C H Uiso 1.06780 0.25740 0.17600 1.000 0.1330 calc R
H32D H Uiso -0.00460 0.24890 0.41960 0.700 0.0780 calc R
H32E H Uiso -0.00610 0.23110 0.33080 0.700 0.0780 calc R
H32F H Uiso -0.06870 0.30650 0.37080 0.700 0.0780 calc R
H33A H Uiso 0.96960 0.12830 -0.02400 1.000 0.1370 calc R
H33B H Uiso 0.85410 0.14940 -0.03430 1.000 0.1370 calc R
H33C H Uiso 0.87020 0.06030 0.00810 1.000 0.1370 calc R
H33D H Uiso 0.13200 0.54710 0.39460 0.700 0.0780 calc R
H33E H Uiso 0.00600 0.46440 0.35460 0.700 0.0780 calc R
H33F H Uiso 0.10410 0.46090 0.31210 0.700 0.0780 calc R
H10B H Uiso 0.50200 0.75010 -0.00500 1.000 0.0530 calc R
H11A H Uiso 0.83990 0.80490 0.48910 1.000 0.0460 calc R
H11B H Uiso 0.48300 0.60450 0.04790 1.000 0.0490 calc R
H31G H Uiso 0.18600 0.53760 0.48390 0.300 0.1850 calc R
H31H H Uiso 0.06640 0.52800 0.43840 0.300 0.1850 calc R
H31I H Uiso 0.17070 0.55290 0.39980 0.300 0.1850 calc R
H32G H Uiso 0.08720 0.33610 0.49530 0.300 0.1430 calc R
H32H H Uiso 0.01060 0.24230 0.41840 0.300 0.1430 calc R
H32I H Uiso -0.02480 0.34520 0.45240 0.300 0.1430 calc R
H33G H Uiso -0.04250 0.37840 0.32720 0.300 0.1490 calc R
H33H H Uiso 0.00080 0.28180 0.29230 0.300 0.1490 calc R
H33I H Uiso 0.06250 0.40600 0.28940 0.300 0.1490 calc R
H1SA H Uiso 0.54330 0.30140 0.42130 1.000 0.0710 calc R
H1S4 H Uiso 0.70380 0.27070 0.45810 1.000 0.0930 calc R
H1S5 H Uiso 0.58970 0.17540 0.45590 1.000 0.0930 calc R
H1S6 H Uiso 0.66320 0.26560 0.53520 1.000 0.0930 calc R
H1S1 H Uiso 0.26710 0.74320 0.11980 1.000 0.1080 calc R
H1S2 H Uiso 0.29770 0.75040 0.03990 1.000 0.1080 calc R
H1S3 H Uiso 0.38140 0.73160 0.10410 1.000 0.1080 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1A 89.40(17) . . . yes
O1 Cu1 N5 89.8(2) . . . yes
O1 Cu1 N5A 155.1(2) . . . yes
O1A Cu1 N5 156.3(2) . . . yes
O1A Cu1 N5A 89.13(19) . . . yes
N5 Cu1 N5A 101.2(2) . . . yes
Cu1 O1 C19 127.6(4) . . . yes
Cu1 O1A C19A 118.0(4) . . . yes
C9 O2 C24 118.1(5) . . . yes
C9A O2A C24A 117.2(5) . . . yes
C15 O3 C25 117.3(5) . . . yes
C15A O3A C25A 117.3(5) . . . yes
C1SA O1SA H1SA 109.45 . . . no
C1 N2 C3 110.8(5) . . . yes
C1A N2A C3A 108.8(5) . . . yes
Cu1 N5 C4 127.8(4) . . . yes
C1 N5 C4 108.4(5) . . . yes
Cu1 N5 C1 121.8(4) . . . yes
Cu1 N5A C4A 133.1(4) . . . yes
C1A N5A C4A 105.5(5) . . . yes
Cu1 N5A C1A 121.2(4) . . . yes
C1 N2 H2A 124.55 . . . no
C3 N2 H2A 124.66 . . . no
C1A N2A H2AA 125.60 . . . no
C3A N2A H2AA 125.57 . . . no
N2 C1 C18 125.9(6) . . . yes
N5 C1 C18 127.1(6) . . . yes
N2 C1 N5 107.0(5) . . . yes
N5A C1A C18A 124.8(6) . . . yes
N2A C1A C18A 125.0(6) . . . yes
N2A C1A N5A 110.0(6) . . . yes
N2 C3 C4 104.3(5) . . . yes
C4 C3 C6 133.2(6) . . . no
N2 C3 C6 122.4(6) . . . yes
C4A C3A C6A 131.5(6) . . . no
N2A C3A C4A 106.6(6) . . . yes
N2A C3A C6A 121.6(6) . . . yes
N5 C4 C12 121.3(5) . . . yes
C3 C4 C12 129.3(6) . . . no
N5 C4 C3 109.4(5) . . . yes
N5A C4A C12A 121.2(5) . . . yes
C3A C4A C12A 129.3(6) . . . no
N5A C4A C3A 109.0(6) . . . yes
C7 C6 C11 117.0(6) . . . no
C3 C6 C11 120.7(6) . . . no
C3 C6 C7 122.3(6) . . . no
C3A C6A C7A 119.9(6) . . . no
C3A C6A C11A 122.3(6) . . . no
C7A C6A C11A 117.7(6) . . . no
C6 C7 C8 121.2(6) . . . no
C6A C7A C8A 121.9(6) . . . no
C7 C8 C9 120.7(6) . . . no
C7A C8A C9A 119.3(6) . . . no
O2 C9 C10 125.3(6) . . . yes
C8 C9 C10 119.6(6) . . . no
O2 C9 C8 115.1(6) . . . yes
O2A C9A C8A 114.8(6) . . . yes
O2A C9A C10A 126.1(6) . . . yes
C8A C9A C10A 119.1(6) . . . no
C9 C10 C11 119.5(6) . . . no
C9A C10A C11A 120.7(6) . . . no
C6 C11 C10 121.9(6) . . . no
C6A C11A C10A 121.2(6) . . . no
C13 C12 C17 117.4(6) . . . no
C4 C12 C13 123.3(6) . . . no
C4 C12 C17 119.2(6) . . . no
C4A C12A C17A 121.0(6) . . . no
C13A C12A C17A 116.6(5) . . . no
C4A C12A C13A 122.3(6) . . . no
C12 C13 C14 122.1(6) . . . no
C12A C13A C14A 122.8(6) . . . no
C13 C14 C15 119.8(6) . . . no
C13A C14A C15A 117.7(6) . . . no
C14 C15 C16 119.0(6) . . . no
O3 C15 C16 116.7(6) . . . yes
O3 C15 C14 124.3(6) . . . yes
O3A C15A C14A 123.7(6) . . . yes
O3A C15A C16A 115.0(6) . . . yes
C14A C15A C16A 121.3(6) . . . no
C15 C16 C17 121.2(6) . . . no
C15A C16A C17A 119.3(6) . . . no
C12 C17 C16 120.4(6) . . . no
C12A C17A C16A 122.2(6) . . . no
C19 C18 C23 119.8(6) . . . no
C1 C18 C23 119.6(6) . . . no
C1 C18 C19 120.5(6) . . . no
C1A C18A C19A 120.2(6) . . . no
C19A C18A C23A 121.1(6) . . . no
C1A C18A C23A 118.6(6) . . . no
O1 C19 C18 121.2(6) . . . yes
C18 C19 C20 117.9(6) . . . no
O1 C19 C20 120.9(5) . . . yes
O1A C19A C20A 119.7(5) . . . yes
O1A C19A C18A 121.3(6) . . . yes
C18A C19A C20A 118.9(6) . . . no
C19 C20 C21 118.9(6) . . . no
C19 C20 C26 119.7(6) . . . no
C21 C20 C26 121.5(6) . . . no
C21A C20A C26A 121.8(6) . . . no
C19A C20A C26A 121.2(6) . . . no
C19A C20A C21A 117.0(6) . . . no
C20 C21 C22 124.0(6) . . . no
C20A C21A C22A 124.8(7) . . . no
C21 C22 C23 115.8(5) . . . no
C21 C22 C30 120.1(5) . . . no
C23 C22 C30 124.1(5) . . . no
C21A C22A C30A 122.8(6) . . . no
C23A C22A C30A 119.8(6) . . . no
C21A C22A C23A 117.3(6) . . . no
C18 C23 C22 123.4(6) . . . no
C18A C23A C22A 120.8(6) . . . no
C27 C26 C29 107.6(5) . . . no
C27 C26 C28 107.1(6) . . . no
C20 C26 C28 110.8(5) . . . no
C28 C26 C29 109.3(6) . . . no
C20 C26 C29 109.7(5) . . . no
C20 C26 C27 112.2(6) . . . no
C20A C26A C27A 113.2(6) . . . no
C20A C26A C28A 109.7(5) . . . no
C20A C26A C29A 109.0(5) . . . no
C27A C26A C28A 108.4(5) . . . no
C28A C26A C29A 109.7(6) . . . no
C27A C26A C29A 106.9(5) . . . no
C22 C30 C32 111.0(5) . . . no
C22 C30 C33 108.0(5) . . . no
C32 C30 C33 110.1(5) . . . no
C31 C30 C32 107.5(5) . . . no
C22 C30 C31 111.5(5) . . . no
C31 C30 C33 108.6(5) . . . no
C22A C30A C32A 111.2(5) . . . no
C22A C30A C31' 113.8(11) . . . no
C22A C30A C32' 117.4(10) . . . no
C22A C30A C33A 110.7(6) . . . no
C31' C30A C32' 110.9(12) . . . no
C31' C30A C33' 103.5(13) . . . no
C32A C30A C33A 110.3(6) . . . no
C22A C30A C33' 102.1(9) . . . no
C31A C30A C32A 107.0(6) . . . no
C32' C30A C33' 107.5(12) . . . no
C22A C30A C31A 106.8(5) . . . no
C31A C30A C33A 110.8(6) . . . no
C6 C7 H7A 119.34 . . . no
C8 C7 H7A 119.48 . . . no
C8A C7A H7AA 119.05 . . . no
C6A C7A H7AA 119.06 . . . no
C7 C8 H8A 119.59 . . . no
C9 C8 H8A 119.70 . . . no
C9A C8A H8AA 120.34 . . . no
C7A C8A H8AA 120.38 . . . no
C9 C10 H10B 120.31 . . . no
C11 C10 H10B 120.15 . . . no
C9A C10A H10A 119.62 . . . no
C11A C10A H10A 119.68 . . . no
C10 C11 H11B 119.02 . . . no
C6 C11 H11B 119.10 . . . no
C10A C11A H11A 119.38 . . . no
C6A C11A H11A 119.39 . . . no
C12 C13 H13A 118.97 . . . no
C14 C13 H13A 118.92 . . . no
C12A C13A H13B 118.67 . . . no
C14A C13A H13B 118.55 . . . no
C15 C14 H14B 120.07 . . . no
C13 C14 H14B 120.17 . . . no
C13A C14A H14A 121.25 . . . no
C15A C14A H14A 121.08 . . . no
C17 C16 H16A 119.40 . . . no
C15 C16 H16A 119.42 . . . no
C15A C16A H16B 120.32 . . . no
C17A C16A H16B 120.34 . . . no
C16 C17 H17A 119.87 . . . no
C12 C17 H17A 119.69 . . . no
C16A C17A H17B 118.86 . . . no
C12A C17A H17B 118.92 . . . no
C22 C21 H21A 117.95 . . . no
C20 C21 H21A 118.03 . . . no
C20A C21A H21B 117.55 . . . no
C22A C21A H21B 117.67 . . . no
C18 C23 H23B 118.36 . . . no
C22 C23 H23B 118.20 . . . no
C22A C23A H23A 119.66 . . . no
C18A C23A H23A 119.55 . . . no
O2 C24 H24A 109.53 . . . no
O2 C24 H24B 109.42 . . . no
H24A C24 H24B 109.49 . . . no
H24A C24 H24C 109.50 . . . no
O2 C24 H24C 109.46 . . . no
H24B C24 H24C 109.42 . . . no
O2A C24A H24E 109.46 . . . no
O2A C24A H24F 109.50 . . . no
H24D C24A H24E 109.44 . . . no
H24D C24A H24F 109.46 . . . no
H24E C24A H24F 109.56 . . . no
O2A C24A H24D 109.41 . . . no
O3 C25 H25A 109.45 . . . no
O3 C25 H25C 109.43 . . . no
H25A C25 H25B 109.57 . . . no
H25A C25 H25C 109.50 . . . no
H25B C25 H25C 109.42 . . . no
O3 C25 H25B 109.46 . . . no
O3A C25A H25D 109.45 . . . no
O3A C25A H25E 109.48 . . . no
H25D C25A H25E 109.44 . . . no
H25D C25A H25F 109.41 . . . no
H25E C25A H25F 109.57 . . . no
O3A C25A H25F 109.47 . . . no
C26 C27 H27A 109.44 . . . no
C26 C27 H27B 109.43 . . . no
H27A C27 H27B 109.57 . . . no
H27A C27 H27C 109.45 . . . no
C26 C27 H27C 109.41 . . . no
H27B C27 H27C 109.52 . . . no
C26A C27A H27E 109.52 . . . no
C26A C27A H27F 109.52 . . . no
C26A C27A H27D 109.48 . . . no
H27D C27A H27F 109.43 . . . no
H27E C27A H27F 109.41 . . . no
H27D C27A H27E 109.47 . . . no
C26 C28 H28B 109.51 . . . no
C26 C28 H28C 109.41 . . . no
H28A C28 H28B 109.54 . . . no
H28A C28 H28C 109.42 . . . no
H28B C28 H28C 109.43 . . . no
C26 C28 H28A 109.52 . . . no
C26A C28A H28D 109.56 . . . no
C26A C28A H28E 109.55 . . . no
H28D C28A H28E 109.46 . . . no
H28D C28A H28F 109.39 . . . no
H28E C28A H28F 109.39 . . . no
C26A C28A H28F 109.48 . . . no
C26 C29 H29E 109.50 . . . no
C26 C29 H29F 109.37 . . . no
C26 C29 H29D 109.47 . . . no
H29D C29 H29F 109.43 . . . no
H29E C29 H29F 109.51 . . . no
H29D C29 H29E 109.56 . . . no
C26A C29A H29B 109.58 . . . no
C26A C29A H29C 109.50 . . . no
H29A C29A H29B 109.45 . . . no
H29A C29A H29C 109.42 . . . no
H29B C29A H29C 109.37 . . . no
C26A C29A H29A 109.51 . . . no
C30 C31 H31A 109.42 . . . no
C30 C31 H31C 109.50 . . . no
H31A C31 H31B 109.49 . . . no
H31A C31 H31C 109.38 . . . no
H31B C31 H31C 109.51 . . . no
C30 C31 H31B 109.53 . . . no
C30A C31' H31H 109.23 . . . no
C30A C31' H31I 109.60 . . . no
H31G C31' H31I 109.89 . . . no
H31H C31' H31I 109.13 . . . no
C30A C31' H31G 109.69 . . . no
H31G C31' H31H 109.27 . . . no
H31D C31A H31F 109.49 . . . no
H31E C31A H31F 109.40 . . . no
C30A C31A H31D 109.49 . . . no
C30A C31A H31F 109.48 . . . no
H31D C31A H31E 109.44 . . . no
C30A C31A H31E 109.54 . . . no
C30 C32 H32B 109.47 . . . no
C30 C32 H32A 109.44 . . . no
H32A C32 H32C 109.52 . . . no
H32A C32 H32B 109.44 . . . no
C30 C32 H32C 109.46 . . . no
H32B C32 H32C 109.49 . . . no
C30A C32' H32G 109.44 . . . no
C30A C32' H32I 109.51 . . . no
H32G C32' H32H 109.47 . . . no
H32H C32' H32I 109.50 . . . no
H32G C32' H32I 109.37 . . . no
C30A C32' H32H 109.54 . . . no
C30A C32A H32F 109.50 . . . no
C30A C32A H32E 109.42 . . . no
H32D C32A H32E 109.43 . . . no
H32D C32A H32F 109.45 . . . no
C30A C32A H32D 109.44 . . . no
H32E C32A H32F 109.59 . . . no
C30 C33 H33C 109.51 . . . no
H33A C33 H33B 109.48 . . . no
C30 C33 H33B 109.49 . . . no
C30 C33 H33A 109.43 . . . no
H33B C33 H33C 109.49 . . . no
H33A C33 H33C 109.43 . . . no
C30A C33' H33I 109.49 . . . no
C30A C33' H33H 109.55 . . . no
H33G C33' H33I 109.42 . . . no
H33H C33' H33I 109.42 . . . no
C30A C33' H33G 109.52 . . . no
H33G C33' H33H 109.44 . . . no
H33D C33A H33F 109.41 . . . no
H33E C33A H33F 109.47 . . . no
H33D C33A H33E 109.45 . . . no
C30A C33A H33D 109.49 . . . no
C30A C33A H33E 109.51 . . . no
C30A C33A H33F 109.50 . . . no
O1SA C1SA H1S4 109.49 . . . no
O1SA C1SA H1S5 109.42 . . . no
O1SA C1SA H1S6 109.48 . . . no
H1S4 C1SA H1S5 109.50 . . . no
H1S4 C1SA H1S6 109.39 . . . no
H1S5 C1SA H1S6 109.55 . . . no
O1S C1S H1S1 109.50 . . . no
O1S C1S H1S2 109.43 . . . no
O1S C1S H1S3 109.55 . . . no
H1S1 C1S H1S2 109.47 . . . no
H1S1 C1S H1S3 109.48 . . . no
H1S2 C1S H1S3 109.38 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.890(4) . . yes
Cu1 O1A 1.917(4) . . yes
Cu1 N5 1.946(5) . . yes
Cu1 N5A 1.973(5) . . yes
O1 C19 1.323(8) . . yes
O1A C19A 1.344(8) . . yes
O2 C9 1.366(8) . . yes
O2 C24 1.428(8) . . yes
O2A C9A 1.368(7) . . yes
O2A C24A 1.416(8) . . yes
O3 C15 1.372(8) . . yes
O3 C25 1.420(8) . . yes
O3A C15A 1.377(8) . . yes
O3A C25A 1.420(8) . . yes
O1SA C1SA 1.416(8) . . yes
O1SA H1SA 0.8397 . . no
O1S C1S 1.439(9) . . yes
N2 C1 1.369(9) . . yes
N2 C3 1.381(8) . . yes
N2A C3A 1.383(9) . . yes
N2A C1A 1.332(9) . . yes
N5 C1 1.336(9) . . yes
N5 C4 1.385(8) . . yes
N5A C4A 1.407(8) . . yes
N5A C1A 1.354(9) . . yes
N2 H2A 0.8806 . . no
N2A H2AA 0.8802 . . no
C1 C18 1.442(9) . . no
C1A C18A 1.472(9) . . no
C3 C4 1.372(8) . . no
C3 C6 1.459(9) . . no
C3A C6A 1.468(9) . . no
C3A C4A 1.347(9) . . no
C4 C12 1.464(9) . . no
C4A C12A 1.474(9) . . no
C6 C7 1.400(9) . . no
C6 C11 1.395(9) . . no
C6A C7A 1.391(10) . . no
C6A C11A 1.378(9) . . no
C7 C8 1.365(9) . . no
C7A C8A 1.385(9) . . no
C8 C9 1.373(10) . . no
C8A C9A 1.396(10) . . no
C9 C10 1.386(10) . . no
C9A C10A 1.378(10) . . no
C10 C11 1.371(9) . . no
C10A C11A 1.385(9) . . no
C12 C17 1.408(9) . . no
C12 C13 1.385(9) . . no
C12A C17A 1.403(9) . . no
C12A C13A 1.391(8) . . no
C13 C14 1.380(9) . . no
C13A C14A 1.400(8) . . no
C14 C15 1.389(9) . . no
C14A C15A 1.389(10) . . no
C15 C16 1.382(9) . . no
C15A C16A 1.385(10) . . no
C16 C17 1.376(9) . . no
C16A C17A 1.372(9) . . no
C18 C19 1.430(9) . . no
C18 C23 1.407(9) . . no
C18A C23A 1.400(10) . . no
C18A C19A 1.403(9) . . no
C19 C20 1.425(9) . . no
C19A C20A 1.418(9) . . no
C20 C26 1.533(9) . . no
C20 C21 1.384(9) . . no
C20A C26A 1.536(9) . . no
C20A C21A 1.397(10) . . no
C21 C22 1.429(9) . . no
C21A C22A 1.380(10) . . no
C22 C30 1.537(9) . . no
C22 C23 1.362(9) . . no
C22A C30A 1.541(10) . . no
C22A C23A 1.382(10) . . no
C26 C28 1.526(9) . . no
C26 C27 1.535(10) . . no
C26 C29 1.557(10) . . no
C26A C28A 1.523(10) . . no
C26A C29A 1.539(9) . . no
C26A C27A 1.537(10) . . no
C30 C32 1.515(9) . . no
C30 C33 1.512(9) . . no
C30 C31 1.523(9) . . no
C30A C32' 1.52(2) . . no
C30A C31' 1.537(16) . . no
C30A C31A 1.549(9) . . no
C30A C33A 1.505(11) . . no
C30A C33' 1.561(17) . . no
C30A C32A 1.538(10) . . no
C7 H7A 0.9511 . . no
C7A H7AA 0.9499 . . no
C8 H8A 0.9496 . . no
C8A H8AA 0.9510 . . no
C10 H10B 0.9501 . . no
C10A H10A 0.9493 . . no
C11 H11B 0.9505 . . no
C11A H11A 0.9498 . . no
C13 H13A 0.9498 . . no
C13A H13B 0.9507 . . no
C14 H14B 0.9494 . . no
C14A H14A 0.9497 . . no
C16 H16A 0.9503 . . no
C16A H16B 0.9507 . . no
C17 H17A 0.9498 . . no
C17A H17B 0.9493 . . no
C21 H21A 0.9499 . . no
C21A H21B 0.9505 . . no
C23 H23B 0.9497 . . no
C23A H23A 0.9496 . . no
C24 H24A 0.9794 . . no
C24 H24B 0.9808 . . no
C24 H24C 0.9803 . . no
C24A H24D 0.9799 . . no
C24A H24E 0.9810 . . no
C24A H24F 0.9788 . . no
C25 H25B 0.9799 . . no
C25 H25C 0.9803 . . no
C25 H25A 0.9805 . . no
C25A H25E 0.9802 . . no
C25A H25D 0.9802 . . no
C25A H25F 0.9806 . . no
C27 H27C 0.9802 . . no
C27 H27A 0.9798 . . no
C27 H27B 0.9796 . . no
C27A H27D 0.9803 . . no
C27A H27E 0.9807 . . no
C27A H27F 0.9801 . . no
C28 H28A 0.9792 . . no
C28 H28B 0.9791 . . no
C28 H28C 0.9807 . . no
C28A H28E 0.9804 . . no
C28A H28F 0.9809 . . no
C28A H28D 0.9804 . . no
C29 H29E 0.9788 . . no
C29 H29F 0.9805 . . no
C29 H29D 0.9794 . . no
C29A H29C 0.9805 . . no
C29A H29A 0.9803 . . no
C29A H29B 0.9795 . . no
C31 H31A 0.9802 . . no
C31 H31C 0.9804 . . no
C31 H31B 0.9793 . . no
C31' H31H 0.9848 . . no
C31' H31G 0.9780 . . no
C31' H31I 0.9793 . . no
C31A H31D 0.9799 . . no
C31A H31F 0.9795 . . no
C31A H31E 0.9807 . . no
C32 H32C 0.9805 . . no
C32 H32A 0.9806 . . no
C32 H32B 0.9793 . . no
C32' H32I 0.9800 . . no
C32' H32H 0.9796 . . no
C32' H32G 0.9795 . . no
C32A H32F 0.9797 . . no
C32A H32D 0.9811 . . no
C32A H32E 0.9808 . . no
C33 H33C 0.9801 . . no
C33 H33B 0.9799 . . no
C33 H33A 0.9791 . . no
C33' H33I 0.9810 . . no
C33' H33H 0.9806 . . no
C33' H33G 0.9799 . . no
C33A H33E 0.9800 . . no
C33A H33D 0.9797 . . no
C33A H33F 0.9797 . . no
C1SA H1S5 0.9797 . . no
C1SA H1S6 0.9804 . . no
C1SA H1S4 0.9797 . . no
C1S H1S1 0.9795 . . no
C1S H1S2 0.9809 . . no
C1S H1S3 0.9793 . . no
