#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/36/4323627.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_4323627
loop_
_publ_author_name
'Michael Ruf'
'Bruce C. Noll'
'Markus D. Groner'
'Gordon T. Yee'
'Cortlandt G. Pierpont'
_publ_contact_author
;
 Cortlandt G. Pierpont
;
_publ_contact_author_email       cortlandt.pierpont@colorado.edu
_publ_contact_author_fax         3034920951
_publ_contact_author_phone       3034928420
_publ_section_title
;
 Pocket Semiquinonate Complexes of Cobalt(II), Copper(II), and Zinc(II)
 Prepared with the Hydrotris(cumenylmethylpyrazolyl)borate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4860
_journal_page_last               4865
_journal_paper_doi               10.1021/ic970244t
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        Dichloromethane/Methanol
_chemical_formula_sum            'C53 H66 B Cu N6 O2'
_chemical_formula_weight         893.47
_chemical_name_systematic
; Hydrotris(3-cumenyl-5-methyl-pyrazol-1-yl)-
borato-copper(II)-3,5-di-tert-butylsemiquinone
;
_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     'Patterson heavy atom method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3081(3)
_cell_length_b                   13.0291(2)
_cell_length_c                   21.4783(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      0
_cell_volume                     5268.08(15)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45805
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.933627
_exptl_absorpt_correction_T_min  0.763986
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9061
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_obs          0.0707
_refine_ls_shift/esd_max         0.414
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0898P)²+4.0896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2146
_refine_ls_wR_factor_obs         0.1568
_reflns_number_observed          4945
_reflns_number_total             9263
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970244t_3.cif
_cod_data_source_block           TpCum,MeCu(3,5-DBSQ)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (77 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (129
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+4.0896P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+4.0896P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5268.1(2)
_cod_database_code               4323627
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.62887(3) 0.78058(4) 0.58385(3) 0.0438(2) Uani 1 d . .
O1 O 0.6683(2) 0.9068(2) 0.5570(2) 0.0505(9) Uani 1 d . .
O2 O 0.7242(2) 0.7692(2) 0.6403(2) 0.0491(8) Uani 1 d . .
N1 N 0.5768(2) 0.7980(3) 0.6666(2) 0.0451(10) Uani 1 d . .
N2 N 0.5350(2) 0.7923(3) 0.5228(2) 0.0405(9) Uani 1 d . .
N3 N 0.6142(2) 0.6300(3) 0.5791(2) 0.0451(10) Uani 1 d . .
N4 N 0.5229(2) 0.7285(3) 0.6633(2) 0.0436(9) Uani 1 d . .
N5 N 0.4799(2) 0.7534(3) 0.5451(2) 0.0421(10) Uani 1 d . .
N6 N 0.5496(2) 0.5947(3) 0.5871(2) 0.0437(10) Uani 1 d . .
C1 C 0.5067(3) 0.7182(4) 0.7209(2) 0.0518(13) Uani 1 d . .
C2 C 0.5493(3) 0.7828(4) 0.7622(2) 0.0556(14) Uani 1 d . .
H2A H 0.5495(3) 0.7924(4) 0.8052(2) 0.067 Uiso 1 calc R .
C3 C 0.5927(3) 0.8318(4) 0.7277(2) 0.0468(12) Uani 1 d . .
C4 C 0.4506(3) 0.6457(5) 0.7326(3) 0.079(2) Uani 1 d . .
H4A H 0.4298(3) 0.6105(5) 0.6937(3) 0.119 Uiso 1 calc R .
H4B H 0.4145(3) 0.6836(5) 0.7470(3) 0.119 Uiso 1 calc R .
H4C H 0.4716(3) 0.5967(5) 0.7646(3) 0.119 Uiso 1 calc R .
C5 C 0.6471(3) 0.9109(4) 0.7500(2) 0.0498(13) Uani 1 d . .
C6 C 0.6770(3) 0.9208(5) 0.8141(3) 0.069(2) Uani 1 d . .
H6A H 0.6628(3) 0.8768(5) 0.8430(3) 0.083 Uiso 1 calc R .
C7 C 0.7270(4) 0.9938(6) 0.8362(3) 0.084(2) Uani 1 d . .
H7A H 0.7466(4) 0.9977(6) 0.8798(3) 0.100 Uiso 1 calc R .
C8 C 0.7495(4) 1.0621(6) 0.7956(4) 0.086(2) Uani 1 d . .
C9 C 0.7179(3) 1.0533(5) 0.7309(3) 0.078(2) Uani 1 d . .
H9A H 0.7313(3) 1.0985(5) 0.7021(3) 0.093 Uiso 1 calc R .
C10 C 0.6673(3) 0.9793(4) 0.7084(3) 0.0603(15) Uani 1 d . .
H10A H 0.6468(3) 0.9756(4) 0.6650(3) 0.072 Uiso 1 calc R .
C11 C 0.8062(5) 1.1431(8) 0.8182(5) 0.138(4) Uani 1 d . .
H11A H 0.7874(5) 1.1984(8) 0.7882(5) 0.165 Uiso 1 calc R .
C12 C 0.8047(6) 1.1934(9) 0.8767(6) 0.208(6) Uani 1 d . .
H12A H 0.7564(6) 1.1996(9) 0.8810(6) 0.313 Uiso 1 calc R .
H12B H 0.8253(6) 1.2606(9) 0.8769(6) 0.313 Uiso 1 calc R .
H12C H 0.8314(6) 1.1541(9) 0.9117(6) 0.313 Uiso 1 calc R .
C13 C 0.8709(6) 1.1223(9) 0.7985(6) 0.187(5) Uani 1 d . .
H13A H 0.8604(6) 1.0876(9) 0.7580(6) 0.281 Uiso 1 calc R .
H13B H 0.9009(6) 1.0795(9) 0.8297(6) 0.281 Uiso 1 calc R .
H13C H 0.8949(6) 1.1857(9) 0.7945(6) 0.281 Uiso 1 calc R .
C14 C 0.4176(3) 0.7892(4) 0.5105(2) 0.0485(12) Uani 1 d . .
C15 C 0.4335(3) 0.8509(4) 0.4635(2) 0.0521(13) Uani 1 d . .
H15A H 0.4011(3) 0.8857(4) 0.4321(2) 0.063 Uiso 1 calc R .
C16 C 0.5067(3) 0.8512(3) 0.4718(2) 0.0418(12) Uani 1 d . .
C17 C 0.3476(3) 0.7649(5) 0.5253(3) 0.069(2) Uani 1 d . .
H17A H 0.3544(3) 0.7192(5) 0.5612(3) 0.104 Uiso 1 calc R .
H17B H 0.3175(3) 0.7327(5) 0.4889(3) 0.104 Uiso 1 calc R .
H17C H 0.3257(3) 0.8271(5) 0.5353(3) 0.104 Uiso 1 calc R .
C18 C 0.5497(3) 0.8960(3) 0.4304(2) 0.0418(12) Uani 1 d . .
C19 C 0.5320(3) 0.9898(4) 0.3993(2) 0.0525(13) Uani 1 d . .
H19A H 0.4931(3) 1.0269(4) 0.4058(2) 0.063 Uiso 1 calc R .
C20 C 0.5726(3) 1.0270(4) 0.3588(3) 0.068(2) Uani 1 d . .
H20A H 0.5593(3) 1.0886(4) 0.3376(3) 0.082 Uiso 1 calc R .
C21 C 0.6317(3) 0.9773(4) 0.3484(3) 0.063(2) Uani 1 d . .
C22 C 0.6484(3) 0.8843(4) 0.3789(3) 0.064(2) Uani 1 d . .
H22A H 0.6875(3) 0.8478(4) 0.3725(3) 0.076 Uiso 1 calc R .
C23 C 0.6081(3) 0.8444(4) 0.4188(2) 0.0560(14) Uani 1 d . .
H23A H 0.6206(3) 0.7814(4) 0.4384(2) 0.067 Uiso 1 calc R .
C24 C 0.6746(5) 1.0190(6) 0.3028(4) 0.097(2) Uani 1 d . .
H24 H 0.6715(5) 1.0898(6) 0.3174(4) 0.116 Uiso 1 calc R 1
C25 C 0.6395(15) 1.0394(43) 0.2471(15) 0.405(41) Uani 0.50 d P 1
H25A H 0.5899(15) 1.0427(43) 0.2472(15) 0.607 Uiso 0.50 calc PR 1
H25B H 0.6472(15) 0.9866(43) 0.2182(15) 0.607 Uiso 0.50 calc PR 1
H25C H 0.6547(15) 1.1042(43) 0.2337(15) 0.607 Uiso 0.50 calc PR 1
C25A C 0.6695(10) 0.9549(13) 0.2435(7) 0.099(7) Uani 0.50 d P 2
H25D H 0.6209(10) 0.9514(13) 0.2205(7) 0.148 Uiso 0.50 calc PR 2
H25E H 0.6867(10) 0.8869(13) 0.2554(7) 0.148 Uiso 0.50 calc PR 2
H25F H 0.6978(10) 0.9855(13) 0.2169(7) 0.148 Uiso 0.50 calc PR 2
C26 C 0.7526(6) 1.0136(11) 0.3295(6) 0.213(6) Uani 1 d . .
H26A H 0.7773(6) 1.0412(11) 0.2992(6) 0.319 Uiso 1 calc R .
H26B H 0.7664(6) 0.9434(11) 0.3384(6) 0.319 Uiso 1 calc R .
H26C H 0.7643(6) 1.0528(11) 0.3683(6) 0.319 Uiso 1 calc R .
C27 C 0.5472(3) 0.4907(4) 0.5824(2) 0.0483(13) Uani 1 d . .
C28 C 0.6103(3) 0.4588(4) 0.5705(2) 0.0559(14) Uani 1 d . .
H28A H 0.6238(3) 0.3913(4) 0.5656(2) 0.067 Uiso 1 calc R .
C29 C 0.6508(3) 0.5469(4) 0.5673(2) 0.0466(12) Uani 1 d . .
C30 C 0.4835(3) 0.4298(4) 0.5898(3) 0.066(2) Uani 1 d . .
H30A H 0.4476(3) 0.4755(4) 0.5979(3) 0.099 Uiso 1 calc R .
H30B H 0.4970(3) 0.3830(4) 0.6249(3) 0.099 Uiso 1 calc R .
H30C H 0.4653(3) 0.3919(4) 0.5513(3) 0.099 Uiso 1 calc R .
C31 C 0.7198(3) 0.5584(4) 0.5508(2) 0.0526(14) Uani 1 d . .
C32 C 0.7366(3) 0.6439(4) 0.5183(3) 0.0608(15) Uani 1 d . .
H32A H 0.7024(3) 0.6947(4) 0.5063(3) 0.073 Uiso 1 calc R .
C33 C 0.8006(3) 0.6560(5) 0.5035(3) 0.070(2) Uani 1 d . .
H33A H 0.8092(3) 0.7155(5) 0.4825(3) 0.084 Uiso 1 calc R .
C34 C 0.8532(3) 0.5839(5) 0.5183(3) 0.072(2) Uani 1 d . .
C35 C 0.8365(4) 0.4967(5) 0.5494(3) 0.082(2) Uani 1 d . .
H35A H 0.8704(4) 0.4451(5) 0.5597(3) 0.099 Uiso 1 calc R .
C36 C 0.7722(3) 0.4837(4) 0.5656(3) 0.071(2) Uani 1 d . .
H36A H 0.7636(3) 0.4243(4) 0.5867(3) 0.086 Uiso 1 calc R .
C37 C 0.9255(4) 0.5980(7) 0.5038(4) 0.097(2) Uani 1 d . .
H37A H 0.9552(4) 0.5368(7) 0.5152(4) 0.117 Uiso 1 calc R 1
C38 C 0.9603(21) 0.6983(30) 0.5453(27) 0.155(16) Uani 0.50 d P 1
H38A H 0.9644(21) 0.6851(30) 0.5899(27) 0.232 Uiso 0.50 calc PR 1
H38B H 0.9303(21) 0.7569(30) 0.5327(27) 0.232 Uiso 0.50 calc PR 1
H38C H 1.0065(21) 0.7117(30) 0.5374(27) 0.232 Uiso 0.50 calc PR 1
C38A C 0.9762(20) 0.6400(28) 0.5509(25) 0.131(12) Uani 0.50 d P 2
H38D H 0.9722(20) 0.6124(28) 0.5913(25) 0.196 Uiso 0.50 calc PR 2
H38E H 0.9700(20) 0.7131(28) 0.5510(25) 0.196 Uiso 0.50 calc PR 2
H38F H 1.0223(20) 0.6243(28) 0.5435(25) 0.196 Uiso 0.50 calc PR 2
C39 C 0.9234(4) 0.6307(8) 0.4380(4) 0.134(3) Uani 1 d . .
H39A H 0.9710(4) 0.6379(8) 0.4320(4) 0.201 Uiso 1 calc R .
H39B H 0.8992(4) 0.6954(8) 0.4301(4) 0.201 Uiso 1 calc R .
H39C H 0.8986(4) 0.5803(8) 0.4087(4) 0.201 Uiso 1 calc R .
C40 C 0.7347(3) 0.9151(4) 0.5818(2) 0.0476(12) Uani 1 d . .
C41 C 0.7654(3) 0.8396(4) 0.6301(2) 0.0467(12) Uani 1 d . .
C42 C 0.8383(3) 0.8501(4) 0.6634(3) 0.0573(14) Uani 1 d . .
C43 C 0.8763(3) 0.9279(5) 0.6442(3) 0.076(2) Uani 1 d . .
H43A H 0.9238(3) 0.9351(5) 0.6648(3) 0.091 Uiso 1 calc R .
C44 C 0.8476(3) 0.9992(5) 0.5942(3) 0.072(2) Uani 1 d . .
C45 C 0.7784(3) 0.9924(4) 0.5652(3) 0.064(2) Uani 1 d . .
H45A H 0.7590(3) 1.0396(4) 0.5337(3) 0.077 Uiso 1 calc R .
C46 C 0.8697(3) 0.7768(5) 0.7178(3) 0.068(2) Uani 1 d . .
C47 C 0.9475(4) 0.8018(7) 0.7491(4) 0.122(3) Uani 1 d . .
H47A H 0.9647(4) 0.7538(7) 0.7829(4) 0.183 Uiso 1 calc R .
H47B H 0.9505(4) 0.8701(7) 0.7661(4) 0.183 Uiso 1 calc R .
H47C H 0.9758(4) 0.7969(7) 0.7176(4) 0.183 Uiso 1 calc R .
C48 C 0.8657(4) 0.6655(5) 0.6937(3) 0.096(2) Uani 1 d . .
H48A H 0.8855(4) 0.6204(5) 0.7284(3) 0.144 Uiso 1 calc R .
H48B H 0.8920(4) 0.6592(5) 0.6608(3) 0.144 Uiso 1 calc R .
H48C H 0.8169(4) 0.6473(5) 0.6767(3) 0.144 Uiso 1 calc R .
C49 C 0.8275(4) 0.7852(5) 0.7703(3) 0.087(2) Uani 1 d . .
H49A H 0.8472(4) 0.7392(5) 0.8045(3) 0.131 Uiso 1 calc R .
H49B H 0.7788(4) 0.7674(5) 0.7530(3) 0.131 Uiso 1 calc R .
H49C H 0.8301(4) 0.8543(5) 0.7862(3) 0.131 Uiso 1 calc R .
C50 C 0.8962(4) 1.0835(7) 0.5770(4) 0.106(3) Uani 1 d D .
C51 C 0.8882(14) 1.0715(27) 0.5070(9) 0.175(18) Uani 0.51(3) d PD 1
H51A H 0.8447(14) 1.1030(27) 0.4851(9) 0.262 Uiso 0.51(3) calc PR 1
H51B H 0.8874(14) 0.9998(27) 0.4965(9) 0.262 Uiso 0.51(3) calc PR 1
H51C H 0.9275(14) 1.1038(27) 0.4942(9) 0.262 Uiso 0.51(3) calc PR 1
C52 C 0.8706(11) 1.1864(12) 0.5928(16) 0.167(21) Uani 0.51(3) d PD 1
H52A H 0.8203(11) 1.1837(12) 0.5901(16) 0.250 Uiso 0.51(3) calc PR 1
H52B H 0.8806(11) 1.2365(12) 0.5632(16) 0.250 Uiso 0.51(3) calc PR 1
H52C H 0.8945(11) 1.2053(12) 0.6354(16) 0.250 Uiso 0.51(3) calc PR 1
C53 C 0.9730(8) 1.0730(16) 0.6100(13) 0.121(10) Uani 0.51(3) d PD 1
H53A H 1.0003(8) 1.1245(16) 0.5942(13) 0.182 Uiso 0.51(3) calc PR 1
H53B H 0.9898(8) 1.0062(16) 0.6016(13) 0.182 Uiso 0.51(3) calc PR 1
H53C H 0.9780(8) 1.0817(16) 0.6551(13) 0.182 Uiso 0.51(3) calc PR 1
C51A C 0.9570(21) 1.0277(21) 0.5600(30) 0.278(39) Uani 0.49(3) d PD 2
H51D H 0.9829(21) 1.0737(21) 0.5386(30) 0.417 Uiso 0.49(3) calc PR 2
H51E H 0.9393(21) 0.9712(21) 0.5323(30) 0.417 Uiso 0.49(3) calc PR 2
H51F H 0.9880(21) 1.0022(21) 0.5982(30) 0.417 Uiso 0.49(3) calc PR 2
C52A C 0.8612(19) 1.1478(30) 0.5193(17) 0.237(26) Uani 0.49(3) d PD 2
H52D H 0.8428(19) 1.1034(30) 0.4838(17) 0.355 Uiso 0.49(3) calc PR 2
H52E H 0.8957(19) 1.1934(30) 0.5083(17) 0.355 Uiso 0.49(3) calc PR 2
H52F H 0.8231(19) 1.1871(30) 0.5294(17) 0.355 Uiso 0.49(3) calc PR 2
C53A C 0.9196(29) 1.1516(26) 0.6321(12) 0.317(43) Uani 0.49(3) d PD 2
H53C H 0.9698(29) 1.1438(26) 0.6483(12) 0.476 Uiso 0.49(3) calc PR 2
H53D H 0.8950(29) 1.1341(26) 0.6649(12) 0.476 Uiso 0.49(3) calc PR 2
H53E H 0.9093(29) 1.2215(26) 0.6192(12) 0.476 Uiso 0.49(3) calc PR 2
B1 B 0.4941(3) 0.6723(4) 0.5999(3) 0.0455(14) Uani 1 d . .
H10B H 0.4499(3) 0.6366(4) 0.6015(3) 0.055 Uiso 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'
B B 0.0013 0.0007 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu O2 82.70(14) . . y
O1 Cu N3 151.59(15) . . y
O2 Cu N3 93.49(15) . . y
O1 Cu N2 95.63(15) . . y
O2 Cu N2 176.93(15) . . y
N3 Cu N2 86.8(2) . . y
O1 Cu N1 115.00(14) . . y
O2 Cu N1 92.37(14) . . y
N3 Cu N1 93.23(15) . . y
N2 Cu N1 90.68(15) . . y
C40 O1 Cu 111.7(3) . . y
C41 O2 Cu 112.1(3) . . y
C3 N1 N4 105.8(4) . . y
C3 N1 Cu 139.3(3) . . y
N4 N1 Cu 111.2(3) . . y
C16 N2 N5 106.9(4) . . y
C16 N2 Cu 136.3(3) . . y
N5 N2 Cu 114.1(3) . . y
C29 N3 N6 106.5(4) . . y
C29 N3 Cu 136.8(4) . . y
N6 N3 Cu 116.6(3) . . y
C1 N4 N1 110.3(4) . . y
C1 N4 B1 130.8(4) . . y
N1 N4 B1 118.8(4) . . y
C14 N5 N2 110.3(4) . . y
C14 N5 B1 129.5(4) . . y
N2 N5 B1 119.9(4) . . y
C27 N6 N3 110.0(4) . . y
C27 N6 B1 130.8(4) . . y
N3 N6 B1 119.2(4) . . y
N4 C1 C2 107.8(4) . . y
N4 C1 C4 122.7(5) . . y
C2 C1 C4 129.4(5) . . y
C1 C2 C3 106.6(4) . . y
N1 C3 C2 109.5(5) . . y
N1 C3 C5 122.4(4) . . y
C2 C3 C5 128.1(5) . . y
C10 C5 C6 118.2(5) . . y
C10 C5 C3 121.6(5) . . y
C6 C5 C3 120.1(5) . . y
C7 C6 C5 121.3(6) . . y
C6 C7 C8 121.9(6) . . y
C7 C8 C9 116.5(6) . . y
C7 C8 C11 123.4(8) . . y
C9 C8 C11 120.0(8) . . y
C10 C9 C8 121.7(6) . . y
C5 C10 C9 120.3(5) . . y
C12 C11 C13 122.6(9) . . y
C12 C11 C8 116.6(9) . . y
C13 C11 C8 112.8(7) . . y
N5 C14 C15 106.9(4) . . y
N5 C14 C17 123.3(5) . . y
C15 C14 C17 129.8(5) . . y
C14 C15 C16 107.1(4) . . y
N2 C16 C15 108.7(4) . . y
N2 C16 C18 122.4(4) . . y
C15 C16 C18 128.5(5) . . y
C23 C18 C19 117.4(5) . . y
C23 C18 C16 120.7(4) . . y
C19 C18 C16 121.8(4) . . y
C20 C19 C18 119.7(5) . . y
C21 C20 C19 123.0(5) . . y
C20 C21 C22 116.9(5) . . y
C20 C21 C24 121.9(6) . . y
C22 C21 C24 121.2(6) . . y
C23 C22 C21 121.4(5) . . y
C22 C23 C18 121.5(5) . . y
C25 C24 C26 131.2(14) . . y
C25 C24 C21 115.5(14) . . y
C26 C24 C21 112.5(7) . . y
C26 C24 C25A 99.8(10) . . y
C21 C24 C25A 113.8(8) . . y
N6 C27 C28 107.4(4) . . y
N6 C27 C30 122.4(5) . . y
C28 C27 C30 130.2(5) . . y
C27 C28 C29 107.0(4) . . y
N3 C29 C28 109.0(5) . . y
N3 C29 C31 120.6(4) . . y
C28 C29 C31 130.3(5) . . y
C32 C31 C36 116.0(5) . . y
C32 C31 C29 122.1(5) . . y
C36 C31 C29 121.9(5) . . y
C33 C32 C31 122.6(5) . . y
C32 C33 C34 122.4(6) . . y
C33 C34 C35 115.6(6) . . y
C33 C34 C37 122.9(6) . . y
C35 C34 C37 121.5(6) . . y
C36 C35 C34 122.8(6) . . y
C35 C36 C31 120.6(6) . . y
C38A C37 C39 117.5(24) . . y
C38A C37 C34 116.3(19) . . y
C39 C37 C34 113.9(6) . . y
C39 C37 C38 102.2(21) . . y
C34 C37 C38 105.7(15) . . y
O1 C40 C45 123.8(5) . . y
O1 C40 C41 116.8(4) . . y
C45 C40 C41 119.4(5) . . y
O2 C41 C42 124.6(5) . . y
O2 C41 C40 116.2(4) . . y
C42 C41 C40 119.2(5) . . y
C43 C42 C41 116.9(5) . . y
C43 C42 C46 123.2(5) . . y
C41 C42 C46 119.9(5) . . y
C42 C43 C44 124.2(5) . . y
C45 C44 C43 118.8(5) . . y
C45 C44 C50 122.1(6) . . y
C43 C44 C50 119.1(6) . . y
C44 C45 C40 121.3(5) . . y
C42 C46 C49 109.5(5) . . y
C42 C46 C48 110.5(5) . . y
C49 C46 C48 108.7(6) . . y
C42 C46 C47 112.6(5) . . y
C49 C46 C47 106.9(6) . . y
C48 C46 C47 108.5(5) . . y
C53A C50 C51A 111.9(13) . . y
C51 C50 C52 111.1(11) . . y
C51 C50 C53 109.7(11) . . y
C52 C50 C53 108.4(10) . . y
C53A C50 C52A 108.9(12) . . y
C51A C50 C52A 107.4(12) . . y
C53A C50 C44 109.4(12) . . y
C51 C50 C44 103.7(10) . . y
C51A C50 C44 105.4(12) . . y
C52 C50 C44 109.6(9) . . y
C53 C50 C44 114.4(10) . . y
C52A C50 C44 113.8(10) . . y
N4 B1 N6 110.0(4) . . y
N4 B1 N5 108.3(4) . . y
N6 B1 N5 108.8(4) . . y
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
Cu O1 1.952(3) . y
Cu O2 1.971(3) . y
Cu N3 1.982(4) . y
Cu N2 1.993(4) . y
Cu N1 2.239(4) . y
O1 C40 1.279(5) . y
O2 C41 1.265(6) . y
N1 C3 1.353(6) . y
N1 N4 1.370(5) . y
N2 C16 1.349(6) . y
N2 N5 1.359(5) . y
N3 C29 1.348(6) . y
N3 N6 1.374(5) . y
N4 C1 1.350(6) . y
N4 B1 1.537(7) . y
N5 C14 1.349(6) . y
N5 B1 1.558(7) . y
N6 C27 1.360(6) . y
N6 B1 1.542(7) . y
C1 C2 1.361(7) . y
C1 C4 1.499(7) . y
C2 C3 1.392(7) . y
C3 C5 1.473(7) . y
C5 C10 1.379(7) . y
C5 C6 1.376(7) . y
C6 C7 1.363(8) . y
C7 C8 1.383(9) . y
C8 C9 1.392(9) . y
C8 C11 1.520(10) . y
C9 C10 1.382(8) . y
C11 C12 1.424(12) . y
C11 C13 1.431(11) . y
C14 C15 1.376(7) . y
C14 C17 1.491(7) . y
C15 C16 1.385(6) . y
C16 C18 1.466(7) . y
C18 C23 1.383(7) . y
C18 C19 1.397(6) . y
C19 C20 1.383(7) . y
C20 C21 1.372(8) . y
C21 C22 1.380(7) . y
C21 C24 1.518(8) . y
C22 C23 1.380(7) . y
C24 C25 1.26(3) . y
C24 C26 1.489(12) . y
C24 C25A 1.51(2) . y
C27 C28 1.364(7) . y
C27 C30 1.501(7) . y
C28 C29 1.400(7) . y
C29 C31 1.461(7) . y
C31 C32 1.389(7) . y
C31 C36 1.389(7) . y
C32 C33 1.353(7) . y
C33 C34 1.368(7) . y
C34 C35 1.392(9) . y
C34 C37 1.508(9) . y
C35 C36 1.373(8) . y
C37 C38A 1.36(5) . y
C37 C39 1.469(10) . y
C37 C38 1.64(4) . y
C40 C45 1.409(7) . y
C40 C41 1.457(7) . y
C41 C42 1.437(7) . y
C42 C43 1.368(8) . y
C42 C46 1.527(8) . y
C43 C44 1.434(8) . y
C44 C45 1.346(7) . y
C44 C50 1.541(9) . y
C46 C49 1.533(9) . y
C46 C48 1.537(8) . y
C46 C47 1.538(8) . y
C50 C53A 1.47(2) . y
C50 C51 1.48(2) . y
C50 C51A 1.49(2) . y
C50 C52 1.49(2) . y
C50 C53 1.500(15) . y
C50 C52A 1.52(2) . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135096
