#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010186.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_7010186
loop_
_publ_author_name
'Foster, Caroline L.'
'Liu, Xiaoming'
'Kilner, Colin A.'
'Thornton-Pett, Mark'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Complexes of 2-hydroxy-5-methyl-1,4-benzoquinone as models for the
 'TPQ-on' form of copper amine oxidases
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4563
_journal_paper_doi               10.1039/b006700h
_journal_year                    2000
_chemical_formula_moiety         '[C52 H39 B Cl Cu N6 O3].0.8[C H2 Cl2]'
_chemical_formula_sum            'C52.8 H40.6 B Cl1.6 Cu N6 O3'
_chemical_formula_weight         938.22
_chemical_name_systematic
; 
[Hydrido-tris-(3,5-diphenylpyrazolyl)borato][2-hydroxy-5-methyl-
benzoquinonato]copper(II) dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.2020(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4602(4)
_cell_length_b                   15.9627(4)
_cell_length_c                   19.6781(4)
_cell_measurement_reflns_used    51153
_cell_measurement_temperature    150(2)
_cell_volume                     4716.0(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_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 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51153
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Maroon
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0139(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10761
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1167P)²+2.3601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                8284
_reflns_number_total             10761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006700h.txt
_cod_data_source_block           clf53
_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_cell_volume        4715.96(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C52.80 H40.6 B Cl1.60 Cu N6 O3'
_cod_database_code               7010186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.25495(2) 0.50894(2) 0.493195(17) 0.03564(15) Uani 1 1 d . . .
N2 N 0.23085(15) 0.61905(16) 0.41748(12) 0.0364(5) Uani 1 1 d . . .
N3 N 0.18257(15) 0.59616(15) 0.34423(12) 0.0357(5) Uani 1 1 d . . .
C4 C 0.16895(18) 0.66492(19) 0.29908(15) 0.0370(6) Uani 1 1 d . . .
C5 C 0.2102(2) 0.7319(2) 0.34350(16) 0.0440(7) Uani 1 1 d . . .
H5 H 0.2131 0.7876 0.3278 0.053 Uiso 1 1 calc R . .
C6 C 0.24743(19) 0.70150(19) 0.41668(15) 0.0395(6) Uani 1 1 d . . .
C7 C 0.1160(2) 0.66295(19) 0.21812(15) 0.0401(6) Uani 1 1 d . . .
C8 C 0.1455(2) 0.7062(2) 0.17089(17) 0.0469(7) Uani 1 1 d . . .
H8 H 0.2004 0.7357 0.1910 0.056 Uiso 1 1 calc R . .
C9 C 0.0945(3) 0.7063(2) 0.09408(18) 0.0560(9) Uani 1 1 d . . .
H9 H 0.1150 0.7358 0.0622 0.067 Uiso 1 1 calc R . .
C10 C 0.0155(3) 0.6642(3) 0.06447(18) 0.0630(10) Uani 1 1 d . . .
H10 H -0.0187 0.6644 0.0121 0.076 Uiso 1 1 calc R . .
C11 C -0.0149(3) 0.6213(3) 0.11009(19) 0.0658(10) Uani 1 1 d . . .
H11 H -0.0699 0.5920 0.0892 0.079 Uiso 1 1 calc R . .
C12 C 0.0351(2) 0.6209(2) 0.18694(17) 0.0513(8) Uani 1 1 d . . .
H12 H 0.0136 0.5916 0.2183 0.062 Uiso 1 1 calc R . .
C13 C 0.3005(2) 0.7487(2) 0.48483(16) 0.0455(7) Uani 1 1 d . . .
C14 C 0.3587(3) 0.8105(3) 0.4825(2) 0.0711(12) Uani 1 1 d . . .
H14 H 0.3643 0.8218 0.4372 0.085 Uiso 1 1 calc R . .
C15 C 0.4087(4) 0.8559(3) 0.5463(2) 0.101(2) Uani 1 1 d . . .
H15 H 0.4473 0.8991 0.5441 0.122 Uiso 1 1 calc R . .
C16 C 0.4026(4) 0.8383(3) 0.6130(2) 0.0946(18) Uani 1 1 d . . .
H16 H 0.4388 0.8676 0.6571 0.113 Uiso 1 1 calc R . .
C17 C 0.3432(3) 0.7777(3) 0.6150(2) 0.0703(12) Uani 1 1 d . . .
H17 H 0.3375 0.7668 0.6603 0.084 Uiso 1 1 calc R . .
C18 C 0.2921(3) 0.7329(2) 0.55129(17) 0.0526(8) Uani 1 1 d . . .
H18 H 0.2514 0.6915 0.5530 0.063 Uiso 1 1 calc R . .
N19 N 0.13816(15) 0.45448(16) 0.43298(12) 0.0382(5) Uani 1 1 d . . .
N20 N 0.11213(15) 0.45861(16) 0.35736(12) 0.0371(5) Uani 1 1 d . . .
C21 C 0.02951(19) 0.4240(2) 0.32266(16) 0.0420(7) Uani 1 1 d . . .
C22 C 0.0025(2) 0.3974(2) 0.37676(17) 0.0448(7) Uani 1 1 d . . .
H22 H -0.0526 0.3716 0.3691 0.054 Uiso 1 1 calc R . .
C23 C 0.07252(19) 0.41626(19) 0.44537(16) 0.0388(6) Uani 1 1 d . . .
C24 C -0.0178(2) 0.4148(2) 0.24107(17) 0.0453(7) Uani 1 1 d . . .
C25 C 0.0194(3) 0.3692(2) 0.20067(19) 0.0577(9) Uani 1 1 d . . .
H25 H 0.0769 0.3449 0.2251 0.069 Uiso 1 1 calc R . .
C26 C -0.0280(3) 0.3596(3) 0.1244(2) 0.0706(11) Uani 1 1 d . . .
H26 H -0.0023 0.3290 0.0968 0.085 Uiso 1 1 calc R . .
C27 C -0.1108(3) 0.3931(3) 0.08827(19) 0.0678(11) Uani 1 1 d . . .
H27 H -0.1424 0.3852 0.0361 0.081 Uiso 1 1 calc R . .
C28 C -0.1488(3) 0.4383(3) 0.1272(2) 0.0632(10) Uani 1 1 d . . .
H28 H -0.2062 0.4624 0.1018 0.076 Uiso 1 1 calc R . .
C29 C -0.1024(2) 0.4488(2) 0.20459(18) 0.0510(8) Uani 1 1 d . . .
H29 H -0.1288 0.4790 0.2319 0.061 Uiso 1 1 calc R . .
C30 C 0.0771(2) 0.39544(18) 0.51990(16) 0.0388(6) Uani 1 1 d . . .
C31 C 0.1574(2) 0.3769(2) 0.57926(18) 0.0489(8) Uani 1 1 d . . .
H31 H 0.2112 0.3777 0.5723 0.059 Uiso 1 1 calc R . .
C32 C 0.1594(3) 0.3570(2) 0.6491(2) 0.0578(9) Uani 1 1 d . . .
H32 H 0.2146 0.3458 0.6897 0.069 Uiso 1 1 calc R . .
C33 C 0.0818(3) 0.3536(2) 0.6592(2) 0.0560(9) Uani 1 1 d . . .
H33 H 0.0834 0.3397 0.7067 0.067 Uiso 1 1 calc R . .
C34 C 0.0014(2) 0.3703(2) 0.6003(2) 0.0525(8) Uani 1 1 d . . .
H34 H -0.0524 0.3667 0.6072 0.063 Uiso 1 1 calc R . .
C35 C -0.0012(2) 0.3925(2) 0.53071(18) 0.0445(7) Uani 1 1 d . . .
H35 H -0.0565 0.4056 0.4908 0.053 Uiso 1 1 calc R . .
N36 N 0.30601(15) 0.44827(16) 0.43194(12) 0.0364(5) Uani 1 1 d . . .
N37 N 0.26392(15) 0.45971(16) 0.35646(12) 0.0365(5) Uani 1 1 d . . .
C38 C 0.31095(19) 0.42126(19) 0.32287(15) 0.0384(6) Uani 1 1 d . . .
C39 C 0.3853(2) 0.38399(19) 0.37837(16) 0.0401(6) Uani 1 1 d . . .
H39 H 0.4308 0.3528 0.3718 0.048 Uiso 1 1 calc R . .
C40 C 0.37905(18) 0.40195(18) 0.44550(16) 0.0374(6) Uani 1 1 d . . .
C41 C 0.2830(2) 0.4229(2) 0.24135(16) 0.0412(6) Uani 1 1 d . . .
C42 C 0.2629(2) 0.4975(2) 0.20208(18) 0.0474(8) Uani 1 1 d . . .
H42 H 0.2689 0.5489 0.2281 0.057 Uiso 1 1 calc R . .
C43 C 0.2340(3) 0.4982(2) 0.12493(19) 0.0564(9) Uani 1 1 d . . .
H43 H 0.2199 0.5498 0.0985 0.068 Uiso 1 1 calc R . .
C44 C 0.2258(3) 0.4240(3) 0.08703(19) 0.0637(10) Uani 1 1 d . . .
H44 H 0.2054 0.4242 0.0343 0.076 Uiso 1 1 calc R . .
C45 C 0.2473(3) 0.3493(3) 0.1256(2) 0.0713(11) Uani 1 1 d . . .
H45 H 0.2425 0.2983 0.0995 0.086 Uiso 1 1 calc R . .
C46 C 0.2758(3) 0.3485(2) 0.20243(19) 0.0580(9) Uani 1 1 d . . .
H46 H 0.2905 0.2968 0.2286 0.070 Uiso 1 1 calc R . .
C47 C 0.43681(19) 0.37624(19) 0.52218(15) 0.0380(6) Uani 1 1 d . . .
C48 C 0.3996(2) 0.3413(2) 0.56784(18) 0.0486(8) Uani 1 1 d . . .
H48 H 0.3373 0.3314 0.5484 0.058 Uiso 1 1 calc R . .
C49 C 0.4523(2) 0.3209(2) 0.64081(19) 0.0562(9) Uani 1 1 d . . .
H49 H 0.4262 0.2980 0.6718 0.067 Uiso 1 1 calc R . .
C50 C 0.5435(2) 0.3341(3) 0.66877(18) 0.0589(9) Uani 1 1 d . . .
H50 H 0.5801 0.3205 0.7191 0.071 Uiso 1 1 calc R . .
C51 C 0.5807(2) 0.3667(2) 0.62393(18) 0.0528(8) Uani 1 1 d . . .
H51 H 0.6432 0.3753 0.6434 0.063 Uiso 1 1 calc R . .
C52 C 0.5282(2) 0.3874(2) 0.55034(16) 0.0424(7) Uani 1 1 d . . .
H52 H 0.5549 0.4091 0.5194 0.051 Uiso 1 1 calc R . .
B53 B 0.1706(2) 0.5024(2) 0.32330(18) 0.0368(7) Uani 1 1 d . . .
H53 H 0.1430 0.4960 0.2679 0.044 Uiso 1 1 calc R . .
O54 O 0.21771(13) 0.54834(15) 0.56876(11) 0.0428(5) Uani 1 1 d . . .
O55 O 0.37821(13) 0.53272(15) 0.57601(11) 0.0418(5) Uani 1 1 d . . .
O56 O 0.3443(2) 0.6003(2) 0.82602(14) 0.0787(9) Uani 1 1 d . . .
C57 C 0.28177(19) 0.55721(19) 0.63383(16) 0.0399(6) Uani 1 1 d . . .
C58 C 0.37259(19) 0.54772(19) 0.63598(15) 0.0389(6) Uani 1 1 d . . .
C59 C 0.4518(2) 0.5555(2) 0.70596(16) 0.0467(7) Uani 1 1 d . . .
H59 H 0.5094 0.5488 0.7066 0.056 Uiso 1 1 calc R . .
C60 C 0.4427(2) 0.5720(2) 0.76922(17) 0.0482(7) Uani 1 1 d . . .
C61 C 0.3501(2) 0.5839(2) 0.76762(17) 0.0518(8) Uani 1 1 d . . .
C62 C 0.2739(2) 0.5755(2) 0.69850(17) 0.0474(7) Uani 1 1 d . . .
H62 H 0.2162 0.5828 0.6976 0.057 Uiso 1 1 calc R . .
C63 C 0.5191(3) 0.5787(3) 0.84318(19) 0.0631(10) Uani 1 1 d . . .
H63A H 0.4970 0.5906 0.8814 0.076 Uiso 1 1 calc R . .
H63B H 0.5586 0.6241 0.8420 0.076 Uiso 1 1 calc R . .
H63C H 0.5522 0.5257 0.8548 0.076 Uiso 1 1 calc R . .
C64 C 0.3237(7) 0.1792(6) 0.4262(6) 0.116(3) Uiso 0.60 1 d PD . .
Cl65 Cl 0.2277(5) 0.2143(5) 0.4044(4) 0.143(2) Uiso 0.40 1 d PD . .
Cl66 Cl 0.3278(4) 0.0872(4) 0.3804(4) 0.1073(15) Uiso 0.30 1 d PD . .
Cl67 Cl 0.3764(6) 0.1357(6) 0.3211(5) 0.0557(19) Uiso 0.10 1 d PD . .
Cl68 Cl 0.3688(7) 0.0711(6) 0.4442(6) 0.133(3) Uiso 0.20 1 d PD . .
C69 C 0.252(3) 0.172(3) 0.3452(19) 0.102(17) Uiso 0.10 1 d PD . .
Cl70 Cl 0.2087(5) 0.2406(5) 0.3924(5) 0.121(2) Uiso 0.30 1 d PD . .
Cl71 Cl 0.3208(6) 0.1223(6) 0.3478(5) 0.115(3) Uiso 0.20 1 d PD . .
Cl72 Cl 0.3476(15) 0.1312(15) 0.4675(9) 0.142(7) Uiso 0.10 1 d PD . .
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
O54 Cu1 N36 167.17(9) . . ?
O54 Cu1 N19 93.80(9) . . ?
N36 Cu1 N19 88.37(10) . . ?
O54 Cu1 O55 81.42(8) . . ?
N36 Cu1 O55 92.62(9) . . ?
N19 Cu1 O55 161.86(9) . . ?
O54 Cu1 N2 103.41(9) . . ?
N36 Cu1 N2 88.99(9) . . ?
N19 Cu1 N2 94.72(9) . . ?
O55 Cu1 N2 103.41(9) . . ?
C6 N2 N3 106.2(2) . . ?
C6 N2 Cu1 142.81(19) . . ?
N3 N2 Cu1 110.95(17) . . ?
C4 N3 N2 109.6(2) . . ?
C4 N3 B53 129.4(2) . . ?
N2 N3 B53 119.4(2) . . ?
C5 C4 N3 107.7(2) . . ?
C5 C4 C7 128.8(3) . . ?
N3 C4 C7 123.5(3) . . ?
C4 C5 C6 106.2(3) . . ?
N2 C6 C5 110.2(3) . . ?
N2 C6 C13 122.5(3) . . ?
C5 C6 C13 127.2(3) . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 C4 121.6(3) . . ?
C8 C7 C4 119.9(3) . . ?
C7 C8 C9 120.2(3) . . ?
C10 C9 C8 120.4(3) . . ?
C9 C10 C11 120.3(3) . . ?
C10 C11 C12 120.0(4) . . ?
C7 C12 C11 120.6(3) . . ?
C14 C13 C18 119.7(3) . . ?
C14 C13 C6 119.5(3) . . ?
C18 C13 C6 120.7(3) . . ?
C13 C14 C15 120.1(4) . . ?
C16 C15 C14 120.3(4) . . ?
C15 C16 C17 119.5(4) . . ?
C16 C17 C18 120.6(4) . . ?
C17 C18 C13 119.7(4) . . ?
C23 N19 N20 107.5(2) . . ?
C23 N19 Cu1 137.58(19) . . ?
N20 N19 Cu1 114.80(17) . . ?
C21 N20 N19 109.1(2) . . ?
C21 N20 B53 129.5(2) . . ?
N19 N20 B53 121.3(2) . . ?
N20 C21 C22 108.0(3) . . ?
N20 C21 C24 123.9(3) . . ?
C22 C21 C24 128.0(3) . . ?
C21 C22 C23 106.2(3) . . ?
N19 C23 C22 109.1(2) . . ?
N19 C23 C30 124.3(3) . . ?
C22 C23 C30 126.6(3) . . ?
C29 C24 C25 119.5(3) . . ?
C29 C24 C21 119.5(3) . . ?
C25 C24 C21 120.9(3) . . ?
C26 C25 C24 119.4(4) . . ?
C27 C26 C25 121.3(4) . . ?
C26 C27 C28 120.1(3) . . ?
C27 C28 C29 119.8(4) . . ?
C24 C29 C28 119.9(4) . . ?
C31 C30 C35 119.1(3) . . ?
C31 C30 C23 121.8(3) . . ?
C35 C30 C23 119.1(3) . . ?
C30 C31 C32 120.3(3) . . ?
C33 C32 C31 120.3(3) . . ?
C32 C33 C34 120.0(3) . . ?
C33 C34 C35 120.3(3) . . ?
C30 C35 C34 120.0(3) . . ?
C40 N36 N37 107.6(2) . . ?
C40 N36 Cu1 135.82(19) . . ?
N37 N36 Cu1 116.26(17) . . ?
C38 N37 N36 109.4(2) . . ?
C38 N37 B53 131.0(2) . . ?
N36 N37 B53 119.1(2) . . ?
N37 C38 C39 107.7(2) . . ?
N37 C38 C41 122.4(3) . . ?
C39 C38 C41 129.8(3) . . ?
C38 C39 C40 105.8(3) . . ?
N36 C40 C39 109.4(2) . . ?
N36 C40 C47 120.4(3) . . ?
C39 C40 C47 130.1(3) . . ?
C42 C41 C46 118.7(3) . . ?
C42 C41 C38 121.2(3) . . ?
C46 C41 C38 120.1(3) . . ?
C41 C42 C43 120.8(3) . . ?
C44 C43 C42 119.9(3) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C46 120.3(4) . . ?
C45 C46 C41 120.4(3) . . ?
C52 C47 C48 119.0(3) . . ?
C52 C47 C40 120.8(3) . . ?
C48 C47 C40 120.1(3) . . ?
C49 C48 C47 120.8(3) . . ?
C48 C49 C50 119.5(3) . . ?
C51 C50 C49 120.0(3) . . ?
C50 C51 C52 120.8(3) . . ?
C47 C52 C51 119.7(3) . . ?
N3 B53 N20 110.9(2) . . ?
N3 B53 N37 108.4(2) . . ?
N20 B53 N37 107.6(2) . . ?
C57 O54 Cu1 114.31(18) . . ?
C58 O55 Cu1 110.81(18) . . ?
O54 C57 C62 126.8(3) . . ?
O54 C57 C58 114.9(2) . . ?
C62 C57 C58 118.4(3) . . ?
O55 C58 C59 121.7(3) . . ?
O55 C58 C57 117.2(2) . . ?
C59 C58 C57 121.1(3) . . ?
C60 C59 C58 119.7(3) . . ?
C59 C60 C63 123.5(3) . . ?
C59 C60 C61 119.8(3) . . ?
C63 C60 C61 116.7(3) . . ?
O56 C61 C62 122.6(3) . . ?
O56 C61 C60 118.1(3) . . ?
C62 C61 C60 119.3(3) . . ?
C57 C62 C61 121.7(3) . . ?
Cl65 C64 Cl66 114.2(7) . . ?
Cl66 C64 Cl70 118.5(6) . . ?
Cl71 C64 Cl70 106.2(6) . . ?
Cl72 Cl66 Cl67 119.8(8) . . ?
Cl70 C69 Cl66 129.6(19) . . ?
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 O54 1.931(2) . ?
Cu1 N36 1.982(2) . ?
Cu1 N19 1.997(2) . ?
Cu1 O55 2.051(2) . ?
Cu1 N2 2.232(2) . ?
N2 C6 1.346(4) . ?
N2 N3 1.380(3) . ?
N3 C4 1.371(4) . ?
N3 B53 1.544(4) . ?
C4 C5 1.371(4) . ?
C4 C7 1.470(4) . ?
C5 C6 1.400(4) . ?
C6 C13 1.473(4) . ?
C7 C12 1.391(5) . ?
C7 C8 1.395(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.364(6) . ?
C10 C11 1.375(5) . ?
C11 C12 1.394(4) . ?
C13 C14 1.389(5) . ?
C13 C18 1.394(4) . ?
C14 C15 1.389(5) . ?
C15 C16 1.386(6) . ?
C16 C17 1.387(6) . ?
C17 C18 1.388(5) . ?
N19 C23 1.347(4) . ?
N19 N20 1.371(3) . ?
N20 C21 1.364(4) . ?
N20 B53 1.547(4) . ?
C21 C22 1.378(4) . ?
C21 C24 1.477(4) . ?
C22 C23 1.402(4) . ?
C23 C30 1.475(4) . ?
C24 C29 1.389(5) . ?
C24 C25 1.391(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.361(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.407(5) . ?
C30 C31 1.391(4) . ?
C30 C35 1.391(4) . ?
C31 C32 1.397(4) . ?
C32 C33 1.372(5) . ?
C33 C34 1.381(5) . ?
C34 C35 1.399(4) . ?
N36 C40 1.342(4) . ?
N36 N37 1.370(3) . ?
N37 C38 1.354(4) . ?
N37 B53 1.558(4) . ?
C38 C39 1.396(4) . ?
C38 C41 1.477(4) . ?
C39 C40 1.396(4) . ?
C40 C47 1.474(4) . ?
C41 C42 1.384(4) . ?
C41 C46 1.392(5) . ?
C42 C43 1.392(5) . ?
C43 C44 1.377(5) . ?
C44 C45 1.379(6) . ?
C45 C46 1.387(5) . ?
C47 C52 1.386(4) . ?
C47 C48 1.394(4) . ?
C48 C49 1.378(4) . ?
C49 C50 1.387(5) . ?
C50 C51 1.367(5) . ?
C51 C52 1.388(4) . ?
O54 C57 1.290(3) . ?
O55 C58 1.244(3) . ?
O56 C61 1.220(4) . ?
C57 C62 1.363(4) . ?
C57 C58 1.486(4) . ?
C58 C59 1.462(4) . ?
C59 C60 1.340(4) . ?
C60 C63 1.487(4) . ?
C60 C61 1.523(5) . ?
C61 C62 1.430(5) . ?
C64 Cl72 1.07(2) . ?
C64 C69 1.55(4) . ?
C64 Cl65 1.562(10) . ?
C64 Cl66 1.739(10) . ?
C64 Cl71 1.774(12) . ?
C64 Cl68 1.855(12) . ?
C64 Cl70 1.988(11) . ?
Cl66 Cl72 1.754(15) . ?
Cl66 C69 1.78(2) . ?
Cl66 Cl67 1.836(10) . ?
C69 Cl70 1.76(2) . ?
