#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/16/4111615.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_4111615
loop_
_publ_author_name
'Kyosuke Itoh'
'Hideki Hayashi'
'Hideki Furutachi'
'Takahiro Matsumoto'
'Shigenori Nagatomo'
'Takehiko Tosha'
'Shoichi Terada'
'Shuhei Fujinami'
'Masatatsu Suzuki'
'Teizo Kitagawa'
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, Kanazawa University, Kakuma-
machi, Kanazawa 920-1192, Japan
;
_publ_contact_author_email       ' suzuki@cacheibm.s.kanazawa-u.ac.jp '
_publ_contact_author_fax         ' +81-76-264-5742 '
_publ_contact_author_name        ' Prof M. Suzuki'
_publ_contact_author_phone       ' +81-76-264-5701 '
_publ_section_title
;
 Synthesis and Reactivity of a
 (μ-1,1-Hydroperoxo)(μ-hydroxo)dicopper(II) Complex: Ligand
 Hydroxylation by a Bridging Hydroperoxo Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5212
_journal_page_last               5223
_journal_paper_doi               10.1021/ja047437h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety
'C66H68Cu2N14O3, 2(C24H20B), 5(C3H6O), 3(H2O)'
_chemical_formula_sum            'C129 H144 B2 Cu2 N14 O11'
_chemical_formula_weight         2215.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.038(7)
_cell_angle_beta                 101.808(7)
_cell_angle_gamma                105.329(8)
_cell_formula_units_Z            1
_cell_length_a                   14.023(5)
_cell_length_b                   15.810(6)
_cell_length_c                   17.194(7)
_cell_measurement_reflns_used    11615
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3416(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9722
_diffrn_measured_fraction_theta_max 0.9722
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23656
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1172.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.890
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     717
_refine_ls_number_reflns         8116
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00240|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                8116
_reflns_number_total             15229
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ja047437hsi20041021_071339_3.cif
_cod_data_source_block           '_II'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C129 H144 B2 Cu2 N14 O11 '
_cod_database_code               4111615
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.89097(6) 0.44509(5) 0.99829(5) 0.0268(2) Uani 1.00 d .
O1 O 1.0314(3) 0.4427(3) 1.0156(3) 0.033(1) Uani 1.00 d .
O2 O 1.0568(7) 0.3617(6) 1.0195(6) 0.036(3) Uani 0.50 d P
N1 N 0.8801(4) 0.4701(3) 1.1427(3) 0.029(1) Uani 1.00 d .
N2 N 0.7614(4) 0.4769(3) 0.9901(3) 0.029(1) Uani 1.00 d .
N3 N 0.6542(4) 0.5559(4) 0.9789(4) 0.030(2) Uani 1.00 d .
N4 N 0.8380(4) 0.3175(3) 1.0048(3) 0.027(1) Uani 1.00 d .
N5 N 0.7746(4) 0.1713(3) 0.9927(4) 0.029(1) Uani 1.00 d .
N6 N 0.9213(4) 0.6730(4) 1.1324(4) 0.033(2) Uani 1.00 d .
N7 N 0.8474(5) 0.7499(4) 1.2107(4) 0.039(2) Uani 1.00 d .
C1 C 0.7686(5) 0.4551(4) 1.1293(4) 0.033(2) Uani 1.00 d .
C2 C 0.7281(5) 0.4910(4) 1.0617(4) 0.029(2) Uani 1.00 d .
C3 C 0.6620(5) 0.5397(4) 1.0546(5) 0.033(2) Uani 1.00 d .
C4 C 0.7165(5) 0.5178(4) 0.9417(4) 0.031(2) Uani 1.00 d .
C5 C 0.5839(5) 0.6000(5) 0.9439(5) 0.040(2) Uani 1.00 d .
C6 C 0.7329(5) 0.5232(5) 0.8627(5) 0.039(2) Uani 1.00 d .
C7 C 0.7554(6) 0.6070(5) 0.8442(5) 0.046(2) Uani 1.00 d .
C8 C 0.7738(8) 0.6141(7) 0.7712(7) 0.069(3) Uani 1.00 d .
C9 C 0.770(1) 0.5343(9) 0.7118(7) 0.093(5) Uani 1.00 d .
C10 C 0.748(1) 0.4478(8) 0.7286(7) 0.088(4) Uani 1.00 d .
C11 C 0.7298(7) 0.4434(6) 0.8035(5) 0.055(3) Uani 1.00 d .
C12 C 0.9095(6) 0.3919(5) 1.1580(5) 0.038(2) Uani 1.00 d .
C13 C 0.8553(5) 0.3076(4) 1.0823(5) 0.033(2) Uani 1.00 d .
C14 C 0.8149(5) 0.2162(4) 1.0752(5) 0.034(2) Uani 1.00 d .
C15 C 0.7889(5) 0.2339(4) 0.9500(4) 0.027(2) Uani 1.00 d .
C16 C 0.7283(6) 0.0693(4) 0.9575(5) 0.041(2) Uani 1.00 d .
C17 C 0.7588(5) 0.2136(4) 0.8598(4) 0.029(2) Uani 1.00 d .
C18 C 0.8277(5) 0.2586(5) 0.8224(4) 0.035(2) Uani 1.00 d .
C19 C 0.8024(6) 0.2418(6) 0.7367(5) 0.047(2) Uani 1.00 d .
C20 C 0.7055(6) 0.1798(5) 0.6869(5) 0.049(2) Uani 1.00 d .
C21 C 0.6369(6) 0.1372(5) 0.7240(5) 0.047(2) Uani 1.00 d .
C22 C 0.6636(5) 0.1524(5) 0.8095(5) 0.037(2) Uani 1.00 d .
C23 C 0.9461(5) 0.5573(4) 1.2062(4) 0.033(2) Uani 1.00 d .
C24 C 0.9141(5) 0.6385(4) 1.1976(5) 0.035(2) Uani 1.00 d .
C25 C 0.8696(5) 0.6855(5) 1.2460(5) 0.037(2) Uani 1.00 d .
C26 C 0.8798(5) 0.7396(4) 1.1417(5) 0.036(2) Uani 1.00 d .
C27 C 0.7998(8) 0.8179(6) 1.2450(6) 0.065(3) Uani 1.00 d .
C28 C 0.8716(5) 0.7916(4) 1.0813(5) 0.039(2) Uani 1.00 d .
C29 C 0.9519(6) 0.8154(6) 1.0468(8) 0.072(3) Uani 1.00 d .
C30 C 0.9427(7) 0.8579(7) 0.9844(8) 0.075(4) Uani 1.00 d .
C31 C 0.8572(7) 0.8775(6) 0.9583(6) 0.058(3) Uani 1.00 d .
C32 C 0.7755(6) 0.8556(5) 0.9922(5) 0.043(2) Uani 1.00 d .
C33 C 0.7825(5) 0.8131(5) 1.0534(5) 0.037(2) Uani 1.00 d .
B1 B 0.6613(6) 0.0614(5) 0.2397(5) 0.028(2) Uani 1.00 d .
C34 C 0.6659(5) 0.0473(4) 0.3310(4) 0.034(2) Uani 1.00 d .
C35 C 0.6033(6) 0.0709(5) 0.3799(5) 0.041(2) Uani 1.00 d .
C36 C 0.6037(7) 0.0512(6) 0.4544(5) 0.057(3) Uani 1.00 d .
C37 C 0.6695(9) 0.0060(6) 0.4835(5) 0.067(3) Uani 1.00 d .
C38 C 0.7290(9) -0.0189(6) 0.4377(5) 0.071(3) Uani 1.00 d .
C39 C 0.7320(8) 0.0036(6) 0.3649(5) 0.055(3) Uani 1.00 d .
C40 C 0.7797(5) 0.0982(4) 0.2358(4) 0.031(2) Uani 1.00 d .
C41 C 0.8506(6) 0.1825(5) 0.2894(5) 0.045(2) Uani 1.00 d .
C42 C 0.9522(6) 0.2147(6) 0.2867(6) 0.065(3) Uani 1.00 d .
C43 C 0.9901(6) 0.1597(6) 0.2327(7) 0.063(3) Uani 1.00 d .
C44 C 0.9239(6) 0.0748(5) 0.1797(6) 0.046(2) Uani 1.00 d .
C45 C 0.8214(5) 0.0445(5) 0.1823(5) 0.035(2) Uani 1.00 d .
C46 C 0.5987(5) 0.1332(4) 0.2235(4) 0.026(2) Uani 1.00 d .
C47 C 0.6412(5) 0.2217(4) 0.2195(4) 0.033(2) Uani 1.00 d .
C48 C 0.5832(6) 0.2804(5) 0.2074(5) 0.041(2) Uani 1.00 d .
C49 C 0.4778(6) 0.2505(5) 0.1992(5) 0.040(2) Uani 1.00 d .
C50 C 0.4344(5) 0.1625(5) 0.2019(5) 0.038(2) Uani 1.00 d .
C51 C 0.4913(5) 0.1066(4) 0.2135(4) 0.031(2) Uani 1.00 d .
C52 C 0.5983(5) -0.0405(4) 0.1653(4) 0.027(2) Uani 1.00 d .
C53 C 0.5652(5) -0.0433(5) 0.0828(4) 0.033(2) Uani 1.00 d .
C54 C 0.5127(6) -0.1277(5) 0.0174(4) 0.038(2) Uani 1.00 d .
C55 C 0.4918(5) -0.2101(5) 0.0345(5) 0.039(2) Uani 1.00 d .
C56 C 0.5244(5) -0.2093(5) 0.1152(5) 0.039(2) Uani 1.00 d .
C57 C 0.5770(5) -0.1258(4) 0.1804(4) 0.032(2) Uani 1.00 d .
O3 O 0.4346(6) 0.3917(5) 0.7906(5) 0.081(3) Uani 1.00 d .
O4 O 0.1738(10) 0.016(1) 0.213(1) 0.084(5) Uani 0.50 d P
O5 O 0.240(2) 0.299(1) 0.578(1) 0.123(6) Uiso 0.50 d P
O6 O 0.597(2) 0.432(2) 0.497(2) 0.148(8) Uiso 0.50 d P
C58 C 0.4513(8) 0.3823(7) 0.7247(6) 0.068(3) Uani 1.00 d .
C59 C 0.476(1) 0.4608(8) 0.6863(8) 0.107(5) Uani 1.00 d .
C60 C 0.456(1) 0.2894(7) 0.6754(7) 0.091(4) Uani 1.00 d .
C61 C 0.167(1) 0.024(1) 0.277(1) 0.060(5) Uani 0.50 d P
C62 C 0.211(2) 0.103(1) 0.365(2) 0.119(8) Uani 0.50 d P
C63 C 0.086(2) -0.045(1) 0.300(2) 0.104(8) Uani 0.50 d P
C64 C 0.243(2) 0.372(2) 0.560(2) 0.13(1) Uiso 0.50 d P
C65 C 0.233(3) 0.465(2) 0.615(2) 0.13(1) Uiso 0.50 d P
C66 C 0.213(2) 0.377(2) 0.465(2) 0.115(9) Uiso 0.50 d P
C67 C 0.526(3) 0.357(2) 0.465(2) 0.125(10) Uiso 0.50 d P
C68 C 0.442(2) 0.364(2) 0.417(2) 0.103(8) Uiso 0.50 d P
C69 C 0.478(3) 0.248(3) 0.454(2) 0.15(1) Uiso 0.50 d P
O7 O 1.0128 0.1426 0.4850 0.1900 Uiso 0.50 d P
O8 O 0.9522 0.2313 0.5224 0.1847 Uiso 0.50 d P
O9 O 0.8728 0.2493 0.5415 0.1811 Uiso 0.50 d P
H1 H 0.7326 0.3908 1.1140 0.0394 Uiso 1.00 calc .
H2 H 0.7579 0.4862 1.1798 0.0394 Uiso 1.00 calc .
H3 H 0.6277 0.5588 1.0944 0.0397 Uiso 1.00 calc .
H4 H 0.5147 0.5643 0.9368 0.0484 Uiso 1.00 calc .
H5 H 0.5993 0.6603 0.9810 0.0484 Uiso 1.00 calc .
H6 H 0.5921 0.6039 0.8913 0.0484 Uiso 1.00 calc .
H7 H 0.7578 0.6611 0.8847 0.0554 Uiso 1.00 calc .
H8 H 0.7892 0.6718 0.7607 0.0831 Uiso 1.00 calc .
H9 H 0.7814 0.5374 0.6599 0.1119 Uiso 1.00 calc .
H10 H 0.7463 0.3939 0.6883 0.1058 Uiso 1.00 calc .
H11 H 0.7150 0.3863 0.8150 0.0656 Uiso 1.00 calc .
H12 H 0.9821 0.4062 1.1685 0.0451 Uiso 1.00 calc .
H13 H 0.8902 0.3801 1.2052 0.0451 Uiso 1.00 calc .
H14 H 0.8153 0.1900 1.1195 0.0413 Uiso 1.00 calc .
H15 H 0.6712 0.0488 0.9778 0.0489 Uiso 1.00 calc .
H16 H 0.7784 0.0418 0.9739 0.0489 Uiso 1.00 calc .
H17 H 0.7057 0.0520 0.8981 0.0489 Uiso 1.00 calc .
H18 H 0.8931 0.3015 0.8565 0.0420 Uiso 1.00 calc .
H19 H 0.8503 0.2720 0.7121 0.0566 Uiso 1.00 calc .
H20 H 0.6871 0.1671 0.6279 0.0583 Uiso 1.00 calc .
H21 H 0.5701 0.0967 0.6903 0.0568 Uiso 1.00 calc .
H22 H 0.6162 0.1206 0.8336 0.0440 Uiso 1.00 calc .
H23 H 1.0146 0.5685 1.2021 0.0398 Uiso 1.00 calc .
H24 H 0.9445 0.5517 1.2597 0.0398 Uiso 1.00 calc .
H25 H 0.8558 0.6760 1.2956 0.0445 Uiso 1.00 calc .
H26 H 0.7330 0.7863 1.2471 0.0780 Uiso 1.00 calc .
H27 H 0.8415 0.8554 1.2999 0.0780 Uiso 1.00 calc .
H28 H 0.7942 0.8557 1.2102 0.0780 Uiso 1.00 calc .
H29 H 1.0136 0.8027 1.0655 0.0858 Uiso 1.00 calc .
H30 H 0.9977 0.8729 0.9604 0.0901 Uiso 1.00 calc .
H31 H 0.8520 0.9067 0.9161 0.0697 Uiso 1.00 calc .
H32 H 0.7150 0.8700 0.9733 0.0510 Uiso 1.00 calc .
H33 H 0.7267 0.7983 1.0767 0.0440 Uiso 1.00 calc .
H34 H 0.5581 0.1019 0.3614 0.0498 Uiso 1.00 calc .
H35 H 0.5593 0.0685 0.4854 0.0688 Uiso 1.00 calc .
H36 H 0.6717 -0.0066 0.5350 0.0804 Uiso 1.00 calc .
H37 H 0.7707 -0.0532 0.4552 0.0853 Uiso 1.00 calc .
H38 H 0.7802 -0.0110 0.3369 0.0662 Uiso 1.00 calc .
H39 H 0.8288 0.2198 0.3296 0.0536 Uiso 1.00 calc .
H40 H 0.9961 0.2746 0.3218 0.0775 Uiso 1.00 calc .
H41 H 1.0601 0.1805 0.2325 0.0751 Uiso 1.00 calc .
H42 H 0.9476 0.0368 0.1416 0.0558 Uiso 1.00 calc .
H43 H 0.7777 -0.0151 0.1463 0.0425 Uiso 1.00 calc .
H44 H 0.7131 0.2437 0.2253 0.0394 Uiso 1.00 calc .
H45 H 0.6159 0.3401 0.2048 0.0498 Uiso 1.00 calc .
H46 H 0.4374 0.2892 0.1921 0.0476 Uiso 1.00 calc .
H47 H 0.3624 0.1402 0.1955 0.0458 Uiso 1.00 calc .
H48 H 0.4572 0.0467 0.2149 0.0373 Uiso 1.00 calc .
H49 H 0.5781 0.0130 0.0698 0.0400 Uiso 1.00 calc .
H50 H 0.4918 -0.1274 -0.0397 0.0460 Uiso 1.00 calc .
H51 H 0.4552 -0.2668 -0.0091 0.0469 Uiso 1.00 calc .
H52 H 0.5114 -0.2661 0.1274 0.0463 Uiso 1.00 calc .
H53 H 0.5987 -0.1272 0.2361 0.0379 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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 Cu1 O1 74.6(2) . 2_767 yes
O1 Cu1 N1 99.4(2) . . yes
O1 Cu1 N2 167.7(2) . . yes
O1 Cu1 N4 92.4(2) . . yes
O1 Cu1 N1 111.2(2) 2_767 . yes
O1 Cu1 N2 94.7(2) 2_767 . yes
O1 Cu1 N4 165.7(2) 2_767 . yes
N1 Cu1 N2 78.6(2) . . yes
N1 Cu1 N4 76.1(2) . . yes
N2 Cu1 N4 98.8(2) . . yes
Cu1 O1 Cu1 105.4(2) . 2_767 yes
Cu1 O1 O2 122.3(4) . . yes
Cu1 O1 O2 131.0(4) 2_767 . yes
Cu1 N1 C1 100.8(4) . . yes
Cu1 N1 C12 98.4(4) . . yes
Cu1 N1 C23 118.3(4) . . yes
C1 N1 C12 113.0(5) . . yes
C1 N1 C23 113.6(5) . . yes
C12 N1 C23 111.5(5) . . yes
Cu1 N2 C2 117.0(4) . . yes
Cu1 N2 C4 132.0(4) . . yes
C2 N2 C4 106.8(5) . . yes
C3 N3 C4 107.8(6) . . yes
C3 N3 C5 124.5(5) . . yes
C4 N3 C5 127.6(6) . . yes
Cu1 N4 C13 117.1(4) . . yes
Cu1 N4 C15 135.6(5) . . yes
C13 N4 C15 107.2(5) . . yes
C14 N5 C15 109.0(5) . . yes
C14 N5 C16 123.2(6) . . yes
C15 N5 C16 127.7(6) . . yes
C24 N6 C26 106.6(6) . . yes
C25 N7 C26 106.5(5) . . yes
C25 N7 C27 125.6(7) . . yes
C26 N7 C27 127.9(7) . . yes
N1 C1 C2 110.9(5) . . yes
N2 C2 C1 119.1(5) . . yes
N2 C2 C3 108.7(6) . . yes
C1 C2 C3 132.2(6) . . yes
N3 C3 C2 106.9(5) . . yes
N2 C4 N3 109.7(6) . . yes
N2 C4 C6 125.4(6) . . yes
N3 C4 C6 124.8(6) . . yes
C4 C6 C7 122.1(7) . . yes
C4 C6 C11 119.1(7) . . yes
C7 C6 C11 118.8(7) . . yes
C6 C7 C8 123.0(8) . . yes
C7 C8 C9 118.3(9) . . yes
C8 C9 C10 120.5(9) . . yes
C9 C10 C11 119.6(10) . . yes
C6 C11 C10 119.9(8) . . yes
N1 C12 C13 109.4(6) . . yes
N4 C13 C12 119.4(6) . . yes
N4 C13 C14 109.4(6) . . yes
C12 C13 C14 131.3(7) . . yes
N5 C14 C13 105.8(6) . . yes
N4 C15 N5 108.6(6) . . yes
N4 C15 C17 124.8(6) . . yes
N5 C15 C17 126.6(5) . . yes
C15 C17 C18 119.2(6) . . yes
C15 C17 C22 122.1(6) . . yes
C18 C17 C22 118.7(7) . . yes
C17 C18 C19 121.3(6) . . yes
C18 C19 C20 119.1(7) . . yes
C19 C20 C21 119.5(7) . . yes
C20 C21 C22 121.1(7) . . yes
C17 C22 C21 120.2(7) . . yes
N1 C23 C24 113.8(6) . . yes
N6 C24 C23 123.0(6) . . yes
N6 C24 C25 108.7(6) . . yes
C23 C24 C25 128.1(7) . . yes
N7 C25 C24 107.6(6) . . yes
N6 C26 N7 110.6(6) . . yes
N6 C26 C28 122.1(7) . . yes
N7 C26 C28 127.4(6) . . yes
C26 C28 C29 119.3(6) . . yes
C26 C28 C33 122.3(6) . . yes
C29 C28 C33 118.3(7) . . yes
C28 C29 C30 120.5(7) . . yes
C29 C30 C31 120.5(8) . . yes
C30 C31 C32 120.6(8) . . yes
C31 C32 C33 120.0(7) . . yes
C28 C33 C32 120.1(7) . . yes
C35 C34 C39 114.0(7) . . yes
C35 C34 B1 124.8(7) . . yes
C39 C34 B1 121.0(6) . . yes
C34 C35 C36 123.2(8) . . yes
C35 C36 C37 119.8(8) . . yes
C36 C37 C38 118.5(8) . . yes
C37 C38 C39 122.0(9) . . yes
C34 C39 C38 122.2(8) . . yes
C41 C40 C45 114.4(6) . . yes
C41 C40 B1 122.5(6) . . yes
C45 C40 B1 122.9(6) . . yes
C40 C41 C42 123.0(7) . . yes
C41 C42 C43 120.6(7) . . yes
C42 C43 C44 118.7(7) . . yes
C43 C44 C45 119.7(7) . . yes
C40 C45 C44 123.4(6) . . yes
C47 C46 C51 113.9(6) . . yes
C47 C46 B1 126.5(6) . . yes
C51 C46 B1 119.5(5) . . yes
C46 C47 C48 123.4(6) . . yes
C47 C48 C49 119.8(6) . . yes
C48 C49 C50 117.4(6) . . yes
C49 C50 C51 122.1(6) . . yes
C46 C51 C50 123.3(6) . . yes
C53 C52 C57 116.4(6) . . yes
C53 C52 B1 119.6(6) . . yes
C57 C52 B1 124.0(6) . . yes
C52 C53 C54 121.8(6) . . yes
C53 C54 C55 120.3(7) . . yes
C54 C55 C56 119.0(6) . . yes
C55 C56 C57 120.9(7) . . yes
C52 C57 C56 121.5(7) . . yes
O3 C58 C59 123.7(9) . . yes
O3 C58 C60 120.1(10) . . yes
C59 C58 C60 116.1(9) . . yes
O4 C61 C62 137(2) . . yes
O4 C61 C63 124(1) . . yes
C62 C61 C63 97(2) . . yes
O5 C64 C65 127(2) . . yes
O5 C64 C66 124(2) . . yes
C65 C64 C66 104(2) . . yes
O6 C67 C68 111(3) . . yes
O6 C67 C69 150(3) . . yes
C68 C67 C69 97(2) . . yes
C34 B1 C40 107.5(6) . . yes
C34 B1 C46 111.4(5) . . yes
C34 B1 C52 109.0(5) . . yes
C40 B1 C46 111.8(5) . . yes
C40 B1 C52 109.3(5) . . yes
C46 B1 C52 107.8(5) . . yes
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 O1 1.942(4) . yes
Cu1 O1 1.919(4) 2_767 yes
Cu1 N1 2.461(5) . yes
Cu1 N2 1.996(5) . yes
Cu1 N4 1.997(5) . yes
O1 O2 1.430(9) . yes
N1 C1 1.478(8) . yes
N1 C12 1.467(8) . yes
N1 C23 1.460(8) . yes
N2 C2 1.393(8) . yes
N2 C4 1.330(9) . yes
N3 C3 1.375(9) . yes
N3 C4 1.362(8) . yes
N3 C5 1.464(9) . yes
N4 C13 1.359(9) . yes
N4 C15 1.327(8) . yes
N5 C14 1.344(9) . yes
N5 C15 1.366(8) . yes
N5 C16 1.483(8) . yes
N6 C24 1.370(9) . yes
N6 C26 1.324(8) . yes
N7 C25 1.376(9) . yes
N7 C26 1.344(9) . yes
N7 C27 1.477(9) . yes
C1 C2 1.490(10) . yes
C2 C3 1.356(9) . yes
C4 C6 1.44(1) . yes
C6 C7 1.41(1) . yes
C6 C11 1.40(1) . yes
C7 C8 1.36(1) . yes
C8 C9 1.40(2) . yes
C9 C10 1.43(2) . yes
C10 C11 1.38(1) . yes
C12 C13 1.505(10) . yes
C13 C14 1.370(9) . yes
C15 C17 1.451(10) . yes
C17 C18 1.403(9) . yes
C17 C22 1.381(9) . yes
C18 C19 1.38(1) . yes
C19 C20 1.40(1) . yes
C20 C21 1.38(1) . yes
C21 C22 1.38(1) . yes
C23 C24 1.497(9) . yes
C24 C25 1.338(10) . yes
C26 C28 1.48(1) . yes
C28 C29 1.39(1) . yes
C28 C33 1.402(9) . yes
C29 C30 1.40(1) . yes
C30 C31 1.33(1) . yes
C31 C32 1.39(1) . yes
C32 C33 1.38(1) . yes
C34 C35 1.393(10) . yes
C34 C39 1.41(1) . yes
C34 B1 1.63(1) . yes
C35 C36 1.39(1) . yes
C36 C37 1.39(1) . yes
C37 C38 1.33(1) . yes
C38 C39 1.39(1) . yes
C40 C41 1.394(9) . yes
C40 C45 1.419(10) . yes
C40 B1 1.630(10) . yes
C41 C42 1.40(1) . yes
C42 C43 1.40(1) . yes
C43 C44 1.38(1) . yes
C44 C45 1.404(10) . yes
C46 C47 1.393(9) . yes
C46 C51 1.414(9) . yes
C46 B1 1.648(10) . yes
C47 C48 1.410(10) . yes
C48 C49 1.39(1) . yes
C49 C50 1.38(1) . yes
C50 C51 1.360(10) . yes
C52 C53 1.384(9) . yes
C52 C57 1.403(9) . yes
C52 B1 1.673(9) . yes
C53 C54 1.415(9) . yes
C54 C55 1.37(1) . yes
C55 C56 1.37(1) . yes
C56 C57 1.405(9) . yes
O3 C58 1.19(1) . yes
O4 C61 1.11(2) . yes
O5 C64 1.27(3) . yes
O6 C67 1.23(3) . yes
C58 C59 1.54(2) . yes
C58 C60 1.53(1) . yes
C61 C62 1.58(3) . yes
C61 C63 1.54(3) . yes
C64 C65 1.60(4) . yes
C64 C66 1.63(4) . yes
C67 C68 1.34(4) . yes
C67 C69 1.62(5) . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O3 C3 3.308(9) 2_667
O3 C5 3.47(1) .
O5 C58 3.18(2) .
O5 C60 3.21(3) .
O5 O7 3.26(2) 1_455
O5 C59 3.42(3) .
O6 C66 3.28(4) 2_666
O6 C68 3.45(4) 2_666
C3 C5 3.579(9) 2_667
C22 C57 3.334(9) 2_657
C22 C56 3.394(9) 2_657
C27 C57 3.51(1) 1_565
C58 C64 3.57(4) .
C59 C64 3.25(4) .
C59 C65 3.41(4) .
C66 C68 3.52(4) .
