#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:08:26 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714563.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_7714563
loop_
_publ_author_name
'Singh, Ovender'
'Singh, Anshu'
'Maji, Ankur'
'Chauhan, Rahul'
'Gupta, Puneet'
'Ghosh, Kaushik'
_publ_section_title
;
 Crystal structure of a phenoxyl radical complex relevant to the metal
 site of the galactose oxidase enzyme: A facile one-pot synthesis,
 evidence for hydrogen atom transfer and DNA cleavage via
 self-activation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              986
_journal_page_last               995
_journal_paper_doi               10.1039/d3dt03282e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C47 H55 Cu0.922 N6 O5'
_chemical_formula_sum            'C47 H55 Cu0.922 N6 O5'
_chemical_formula_weight         842.587
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.321(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.281(1)
_cell_length_b                   11.9133(5)
_cell_length_c                   18.1460(8)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      23.106
_cell_measurement_theta_min      2.269
_cell_volume                     5107.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9889
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9889
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            173918
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9889
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8781.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic orangish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             1785.350
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.8022
_refine_diff_density_min         -0.5512
_refine_diff_density_rms         0.1247
_refine_ls_d_res_high            0.7466
_refine_ls_d_res_low             10.6376
_refine_ls_goodness_of_fit_ref   1.0972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     555
_refine_ls_number_reflns         12696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0972
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1016P)²+2.6603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1981
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8178
_reflns_number_total             12696
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03282e2.cif
_cod_data_source_block           ms_rj_001_0401_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7714562--7714563.cif.'
_cod_database_code               7714563
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C29(H29),
  C31(H31), C33(H33)
1.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C36(H36a,H36b,H36c), C37(H37a,H37b,
 H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,H41c), C43(H43a,
 H43b,H43c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C46(H46a,H46b,H46c),
 C47(H47a,H47b,H47c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.813061(17) 0.55379(4) 0.50394(2) 0.02876(17) Uani 0.893(2) . P
O1 O 0.75043(9) 0.51121(19) 0.53957(12) 0.0326(5) Uani 1.000000 . .
O2 O 0.85965(10) 0.5929(2) 0.60765(13) 0.0404(6) Uani 1.000000 . .
O3 O 0.93770(12) 0.5303(3) 0.67795(18) 0.0672(9) Uani 1.000000 . .
O4 O 0.89150(11) 0.4296(2) 0.58450(16) 0.0488(7) Uani 1.000000 . .
O5 O 0.71924(9) 0.75176(19) 0.42696(12) 0.0340(5) Uani 1.000000 . .
N1 N 0.79717(11) 0.4581(2) 0.41788(15) 0.0325(6) Uani 1.000000 . .
N2 N 0.82561(10) 0.7779(2) 0.50768(15) 0.0323(6) Uani 1.000000 . .
N3 N 0.84224(11) 0.4526(3) 0.38107(17) 0.0378(7) Uani 1.000000 . .
N4 N 0.87075(11) 0.6090(3) 0.45304(15) 0.0349(6) Uani 1.000000 . .
N5 N 0.88368(11) 0.7801(3) 0.51321(16) 0.0375(7) Uani 1.000000 . .
N6 N 0.89749(12) 0.5151(3) 0.62410(17) 0.0430(8) Uani 1.000000 . .
C1 C 0.85333(14) 0.3496(3) 0.3463(2) 0.0393(8) Uani 1.000000 . .
C2 C 0.84697(18) 0.3441(4) 0.2693(2) 0.0592(12) Uani 1.000000 . .
H2 H 0.83481(18) 0.4077(4) 0.2383(2) 0.0710(14) Uiso 1.000000 R .
C3 C 0.85879(19) 0.2430(5) 0.2378(3) 0.0679(14) Uani 1.000000 . .
H3 H 0.85472(19) 0.2382(5) 0.1845(3) 0.0815(17) Uiso 1.000000 R .
C4 C 0.8759(2) 0.1517(4) 0.2808(3) 0.0679(13) Uani 1.000000 . .
H4 H 0.8831(2) 0.0828(4) 0.2584(3) 0.0815(16) Uiso 1.000000 R .
C5 C 0.8826(3) 0.1602(5) 0.3574(4) 0.097(2) Uani 1.000000 . .
H5 H 0.8956(3) 0.0973(5) 0.3887(4) 0.116(3) Uiso 1.000000 R .
C6 C 0.8706(2) 0.2594(4) 0.3898(3) 0.0732(15) Uani 1.000000 . .
H6 H 0.8747(2) 0.2638(4) 0.4431(3) 0.0878(18) Uiso 1.000000 R .
C7 C 0.88425(14) 0.5304(3) 0.40793(19) 0.0382(8) Uani 1.000000 . .
C8 C 0.93694(14) 0.5300(4) 0.3888(2) 0.0446(9) Uani 1.000000 . .
H8 H 0.94707(14) 0.4729(4) 0.3579(2) 0.0535(11) Uiso 1.000000 R .
C9 C 0.97327(15) 0.6162(4) 0.4171(2) 0.0533(11) Uani 1.000000 . .
H9 H 1.01015(15) 0.6162(4) 0.4076(2) 0.0640(13) Uiso 1.000000 R .
C10 C 0.95801(15) 0.7030(4) 0.4588(2) 0.0514(10) Uani 1.000000 . .
H10 H 0.98305(15) 0.7637(4) 0.4760(2) 0.0616(12) Uiso 1.000000 R .
C11 C 0.90476(13) 0.6985(3) 0.47483(19) 0.0394(8) Uani 1.000000 . .
C12 C 0.75162(13) 0.4007(3) 0.39420(17) 0.0293(7) Uani 1.000000 . .
H12 H 0.74835(13) 0.3568(3) 0.34970(17) 0.0352(8) Uiso 1.000000 R .
C13 C 0.70525(12) 0.3995(3) 0.43168(17) 0.0254(6) Uani 1.000000 . .
C14 C 0.65667(13) 0.3410(3) 0.39370(17) 0.0269(6) Uani 1.000000 . .
H14 H 0.65518(13) 0.3118(3) 0.34454(17) 0.0322(8) Uiso 1.000000 R .
C15 C 0.61131(13) 0.3248(2) 0.42594(17) 0.0255(6) Uani 1.000000 . .
C16 C 0.61671(12) 0.3671(2) 0.50037(17) 0.0256(6) Uani 1.000000 . .
H16 H 0.58636(12) 0.3543(2) 0.52429(17) 0.0307(7) Uiso 1.000000 R .
C17 C 0.66285(12) 0.4253(2) 0.54007(17) 0.0242(6) Uani 1.000000 . .
C18 C 0.70806(12) 0.4482(2) 0.50380(17) 0.0261(6) Uani 1.000000 . .
C19 C 0.91803(14) 0.8617(3) 0.5606(2) 0.0419(9) Uani 1.000000 . .
C20 C 0.94988(15) 0.8314(4) 0.6309(2) 0.0482(9) Uani 1.000000 . .
H20 H 0.95083(15) 0.7556(4) 0.6474(2) 0.0578(11) Uiso 1.000000 R .
C21 C 0.98060(18) 0.9136(4) 0.6774(3) 0.0582(11) Uani 1.000000 . .
H21 H 1.00341(18) 0.8932(4) 0.7254(3) 0.0698(14) Uiso 1.000000 R .
C22 C 0.97848(19) 1.0205(5) 0.6555(3) 0.0660(13) Uani 1.000000 . .
H22 H 1.00020(19) 1.0749(5) 0.6880(3) 0.0792(16) Uiso 1.000000 R .
C23 C 0.9453(2) 1.0537(5) 0.5866(3) 0.0787(17) Uani 1.000000 . .
H23 H 0.9431(2) 1.1305(5) 0.5722(3) 0.094(2) Uiso 1.000000 R .
C24 C 0.91489(19) 0.9723(4) 0.5384(3) 0.0653(13) Uani 1.000000 . .
H24 H 0.89214(19) 0.9933(4) 0.4904(3) 0.0784(16) Uiso 1.000000 R .
C25 C 0.55823(13) 0.2591(3) 0.38831(18) 0.0310(7) Uani 1.000000 . .
C26 C 0.50605(14) 0.3323(3) 0.3842(2) 0.0397(8) Uani 1.000000 . .
H26a H 0.47199(15) 0.2896(8) 0.3608(13) 0.0595(12) Uiso 1.000000 GR .
H26b H 0.5041(6) 0.3551(18) 0.4354(2) 0.0595(12) Uiso 1.000000 GR .
H26c H 0.5085(5) 0.3991(11) 0.3536(12) 0.0595(12) Uiso 1.000000 GR .
C27 C 0.66596(13) 0.4659(3) 0.62192(17) 0.0283(6) Uani 1.000000 . .
C28 C 0.61488(16) 0.4265(3) 0.65086(19) 0.0375(8) Uani 1.000000 . .
H28a H 0.6186(5) 0.4526(18) 0.7030(5) 0.0562(12) Uiso 1.000000 GR .
H28b H 0.58018(18) 0.4573(17) 0.6186(8) 0.0562(12) Uiso 1.000000 GR .
H28c H 0.6131(6) 0.3443(3) 0.6496(13) 0.0562(12) Uiso 1.000000 GR .
C29 C 0.80477(13) 0.8351(3) 0.55436(17) 0.0292(7) Uani 1.000000 . .
H29 H 0.82974(13) 0.8740(3) 0.59420(17) 0.0350(8) Uiso 1.000000 R .
C30 C 0.74419(13) 0.8426(2) 0.54852(17) 0.0272(6) Uani 1.000000 . .
C31 C 0.72642(13) 0.8954(3) 0.60738(17) 0.0287(7) Uani 1.000000 . .
H31 H 0.75423(13) 0.9208(3) 0.64988(17) 0.0345(8) Uiso 1.000000 R .
C32 C 0.67015(13) 0.9123(3) 0.60663(17) 0.0285(6) Uani 1.000000 . .
C33 C 0.63102(13) 0.8748(3) 0.54260(17) 0.0287(6) Uani 1.000000 . .
H33 H 0.59202(13) 0.8866(3) 0.54067(17) 0.0345(8) Uiso 1.000000 R .
C34 C 0.64524(12) 0.8209(2) 0.48088(16) 0.0253(6) Uani 1.000000 . .
C35 C 0.70303(13) 0.8039(3) 0.48496(17) 0.0278(6) Uani 1.000000 . .
C36 C 0.55455(15) 0.1529(3) 0.4356(2) 0.0380(8) Uani 1.000000 . .
H36a H 0.5206(6) 0.1102(11) 0.4120(8) 0.0570(12) Uiso 1.000000 GR .
H36b H 0.5882(5) 0.1063(10) 0.4379(12) 0.0570(12) Uiso 1.000000 GR .
H36c H 0.5526(11) 0.1747(3) 0.4870(5) 0.0570(12) Uiso 1.000000 GR .
C37 C 0.55911(16) 0.2213(3) 0.3078(2) 0.0428(9) Uani 1.000000 . .
H37a H 0.5238(5) 0.1820(19) 0.2853(6) 0.0643(13) Uiso 1.000000 GR .
H37b H 0.5629(11) 0.2871(4) 0.2769(4) 0.0643(13) Uiso 1.000000 GR .
H37c H 0.5912(7) 0.1707(17) 0.3097(2) 0.0643(13) Uiso 1.000000 GR .
C38 C 0.66710(15) 0.5940(3) 0.62584(19) 0.0335(7) Uani 1.000000 . .
H38a H 0.6706(10) 0.6180(3) 0.6784(3) 0.0503(11) Uiso 1.000000 GR .
H38b H 0.6995(6) 0.6221(3) 0.6075(12) 0.0503(11) Uiso 1.000000 GR .
H38c H 0.6320(4) 0.6240(3) 0.5941(10) 0.0503(11) Uiso 1.000000 GR .
C39 C 0.71932(15) 0.4161(3) 0.67445(19) 0.0379(8) Uani 1.000000 . .
H39a H 0.7208(6) 0.4384(17) 0.7268(3) 0.0569(12) Uiso 1.000000 GR .
H39b H 0.7181(5) 0.3341(3) 0.6706(10) 0.0569(12) Uiso 1.000000 GR .
H39c H 0.75303(16) 0.4442(16) 0.6593(9) 0.0569(12) Uiso 1.000000 GR .
C40 C 0.65404(14) 0.9736(3) 0.67255(19) 0.0331(7) Uani 1.000000 . .
C41 C 0.67201(17) 1.0973(3) 0.6718(2) 0.0411(8) Uani 1.000000 . .
H41a H 0.6600(10) 1.1380(6) 0.7123(9) 0.0617(12) Uiso 1.000000 GR .
H41b H 0.71326(19) 1.1018(3) 0.6798(14) 0.0617(12) Uiso 1.000000 GR .
H41c H 0.6542(9) 1.1309(6) 0.6228(6) 0.0617(12) Uiso 1.000000 GR .
C42 C 0.60017(13) 0.7840(3) 0.41092(17) 0.0281(6) Uani 1.000000 . .
C43 C 0.60267(14) 0.6565(3) 0.40087(19) 0.0328(7) Uani 1.000000 . .
H43a H 0.5742(7) 0.6338(4) 0.3558(8) 0.0491(11) Uiso 1.000000 GR .
H43b H 0.6404(3) 0.6352(3) 0.3949(13) 0.0491(11) Uiso 1.000000 GR .
H43c H 0.5950(10) 0.6190(3) 0.4455(6) 0.0491(11) Uiso 1.000000 GR .
C44 C 0.59076(16) 0.9682(4) 0.6684(2) 0.0507(10) Uani 1.000000 . .
H44a H 0.5827(2) 1.004(2) 0.7132(9) 0.0760(15) Uiso 1.000000 GR .
H44b H 0.57020(18) 1.007(2) 0.6227(9) 0.0760(15) Uiso 1.000000 GR .
H44c H 0.5787(3) 0.8895(4) 0.6666(17) 0.0760(15) Uiso 1.000000 GR .
C45 C 0.68483(17) 0.9193(3) 0.74823(19) 0.0431(9) Uani 1.000000 . .
H45a H 0.6746(9) 0.9593(14) 0.7904(2) 0.0646(13) Uiso 1.000000 GR .
H45b H 0.6735(9) 0.8404(7) 0.7490(6) 0.0646(13) Uiso 1.000000 GR .
H45c H 0.72583(18) 0.924(2) 0.7533(7) 0.0646(13) Uiso 1.000000 GR .
C46 C 0.54006(13) 0.8115(3) 0.41874(19) 0.0352(7) Uani 1.000000 . .
H46a H 0.51265(15) 0.7867(18) 0.3732(6) 0.0528(11) Uiso 1.000000 GR .
H46b H 0.5327(4) 0.7726(16) 0.4631(8) 0.0528(11) Uiso 1.000000 GR .
H46c H 0.5365(3) 0.8927(4) 0.4250(13) 0.0528(11) Uiso 1.000000 GR .
C47 C 0.60922(15) 0.8453(3) 0.33985(18) 0.0352(7) Uani 1.000000 . .
H47a H 0.5814(7) 0.8186(15) 0.2952(3) 0.0528(11) Uiso 1.000000 GR .
H47b H 0.6044(10) 0.9263(3) 0.3457(6) 0.0528(11) Uiso 1.000000 GR .
H47c H 0.6475(4) 0.8302(16) 0.3335(8) 0.0528(11) Uiso 1.000000 GR .
Cu2 Cu 0.7938(5) 0.6511(12) 0.4610(8) 0.032(5) Uani 0.0297(19) . P
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
O2 Cu1 O1 93.82(10) . . ?
N1 Cu1 O1 95.44(10) . . ?
N1 Cu1 O2 150.55(11) . . ?
N4 Cu1 O1 171.11(11) . . ?
N4 Cu1 O2 93.10(11) . . ?
N4 Cu1 N1 81.14(11) . . ?
Cu2 Cu1 O1 102.8(5) . . ?
Cu2 Cu1 O2 111.6(5) . . ?
Cu2 Cu1 N1 93.5(5) . . ?
Cu2 Cu1 N4 69.4(5) . . ?
C18 O1 Cu1 126.4(2) . . ?
N6 O2 Cu1 105.5(2) . . ?
Cu2 O5 C35 114.2(4) . . ?
N3 N1 Cu1 112.6(2) . . ?
C12 N1 Cu1 126.1(2) . . ?
C12 N1 N3 121.2(3) . . ?
Cu2 N1 Cu1 35.4(3) . . ?
Cu2 N1 N3 106.5(3) . . ?
Cu2 N1 C12 121.2(4) . . ?
C29 N2 N5 119.5(3) . . ?
Cu2 N2 N5 111.4(5) . . ?
Cu2 N2 C29 124.2(5) . . ?
C1 N3 N1 119.6(3) . . ?
C7 N3 N1 113.1(3) . . ?
C7 N3 C1 122.1(3) . . ?
C7 N4 Cu1 110.9(2) . . ?
C11 N4 Cu1 125.6(2) . . ?
C11 N4 C7 120.9(3) . . ?
Cu2 N4 Cu1 42.2(4) . . ?
Cu2 N4 C7 126.5(4) . . ?
Cu2 N4 C11 107.7(4) . . ?
C11 N5 N2 116.4(3) . . ?
C19 N5 N2 119.8(3) . . ?
C19 N5 C11 123.8(3) . . ?
O3 N6 O2 118.2(4) . . ?
O4 N6 O2 118.4(3) . . ?
O4 N6 O3 123.4(3) . . ?
C2 C1 N3 120.0(4) . . ?
C6 C1 N3 119.5(3) . . ?
C6 C1 C2 120.5(4) . . ?
H2 C2 C1 120.8(3) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.8(3) . . ?
H3 C3 C2 119.2(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2(3) . . ?
H4 C4 C3 120.7(3) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7(3) . . ?
H5 C5 C4 119.7(3) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.7(3) . . ?
C5 C6 C1 120.2(4) . . ?
H6 C6 C1 119.9(3) . . ?
H6 C6 C5 119.9(3) . . ?
N4 C7 N3 114.9(3) . . ?
C8 C7 N3 123.5(3) . . ?
C8 C7 N4 121.5(3) . . ?
H8 C8 C7 121.7(2) . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 H8 121.7(2) . . ?
H9 C9 C8 118.9(2) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.9(2) . . ?
H10 C10 C9 121.1(2) . . ?
C11 C10 C9 117.7(4) . . ?
C11 C10 H10 121.1(3) . . ?
N5 C11 N4 115.9(3) . . ?
C10 C11 N4 120.3(4) . . ?
C10 C11 N5 123.8(4) . . ?
H12 C12 N1 118.27(18) . . ?
C13 C12 N1 123.5(3) . . ?
C13 C12 H12 118.27(18) . . ?
C14 C13 C12 115.5(3) . . ?
C18 C13 C12 123.6(3) . . ?
C18 C13 C14 120.7(3) . . ?
H14 C14 C13 119.19(17) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.19(18) . . ?
C16 C15 C14 116.6(3) . . ?
C25 C15 C14 123.9(3) . . ?
C25 C15 C16 119.4(3) . . ?
H16 C16 C15 117.82(17) . . ?
C17 C16 C15 124.4(3) . . ?
C17 C16 H16 117.82(17) . . ?
C18 C17 C16 118.4(3) . . ?
C27 C17 C16 121.0(3) . . ?
C27 C17 C18 120.6(3) . . ?
C13 C18 O1 123.6(3) . . ?
C17 C18 O1 118.5(3) . . ?
C17 C18 C13 117.9(3) . . ?
C20 C19 N5 120.2(4) . . ?
C24 C19 N5 119.3(3) . . ?
C24 C19 C20 120.3(4) . . ?
H20 C20 C19 120.5(2) . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5(3) . . ?
H21 C21 C20 119.5(3) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5(3) . . ?
H22 C22 C21 119.4(3) . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.4(3) . . ?
H23 C23 C22 120.6(3) . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6(3) . . ?
C23 C24 C19 119.7(4) . . ?
H24 C24 C19 120.1(2) . . ?
H24 C24 C23 120.1(3) . . ?
C26 C25 C15 109.6(3) . . ?
C36 C25 C15 108.8(3) . . ?
C36 C25 C26 110.0(3) . . ?
C37 C25 C15 112.4(3) . . ?
C37 C25 C26 108.3(3) . . ?
C37 C25 C36 107.7(3) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C28 C27 C17 111.7(3) . . ?
C38 C27 C17 110.7(2) . . ?
C38 C27 C28 107.4(3) . . ?
C39 C27 C17 108.8(2) . . ?
C39 C27 C28 107.6(3) . . ?
C39 C27 C38 110.6(3) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H29 C29 N2 118.89(17) . . ?
C30 C29 N2 122.2(3) . . ?
C30 C29 H29 118.89(17) . . ?
C31 C30 C29 117.4(3) . . ?
C35 C30 C29 123.4(3) . . ?
C35 C30 C31 119.1(3) . . ?
H31 C31 C30 118.63(18) . . ?
C32 C31 C30 122.7(3) . . ?
C32 C31 H31 118.63(18) . . ?
C33 C32 C31 116.4(3) . . ?
C40 C32 C31 119.6(3) . . ?
C40 C32 C33 123.9(3) . . ?
H33 C33 C32 117.74(19) . . ?
C34 C33 C32 124.5(3) . . ?
C34 C33 H33 117.74(17) . . ?
C35 C34 C33 116.9(3) . . ?
C42 C34 C33 122.1(3) . . ?
C42 C34 C35 121.0(3) . . ?
C30 C35 O5 120.3(3) . . ?
C34 C35 O5 119.4(3) . . ?
C34 C35 C30 120.3(3) . . ?
H36a C36 C25 109.5 . . ?
H36b C36 C25 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C25 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H37a C37 C25 109.5 . . ?
H37b C37 C25 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C25 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 C27 109.5 . . ?
H38b C38 C27 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C27 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H39a C39 C27 109.5 . . ?
H39b C39 C27 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C27 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C41 C40 C32 109.1(3) . . ?
C44 C40 C32 112.3(3) . . ?
C44 C40 C41 109.0(3) . . ?
C45 C40 C32 109.7(3) . . ?
C45 C40 C41 109.2(3) . . ?
C45 C40 C44 107.6(3) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
C43 C42 C34 110.0(3) . . ?
C46 C42 C34 112.0(2) . . ?
C46 C42 C43 106.7(3) . . ?
C47 C42 C34 110.1(2) . . ?
C47 C42 C43 110.7(3) . . ?
C47 C42 C46 107.4(3) . . ?
H43a C43 C42 109.5 . . ?
H43b C43 C42 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C42 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H44a C44 C40 109.5 . . ?
H44b C44 C40 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C40 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H45a C45 C40 109.5 . . ?
H45b C45 C40 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C40 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H46a C46 C42 109.5 . . ?
H46b C46 C42 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C42 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C42 109.5 . . ?
H47b C47 C42 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C42 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
O5 Cu2 Cu1 140.2(8) . . ?
N1 Cu2 Cu1 51.1(4) . . ?
N1 Cu2 O5 121.7(6) . . ?
N2 Cu2 Cu1 111.9(8) . . ?
N2 Cu2 O5 84.8(6) . . ?
N2 Cu2 N1 153.3(7) . . ?
N4 Cu2 Cu1 68.5(6) . . ?
N4 Cu2 O5 150.9(7) . . ?
N4 Cu2 N1 68.5(4) . . ?
N4 Cu2 N2 86.4(5) . . ?
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 1.855(2) . ?
Cu1 O2 2.014(2) . ?
Cu1 N1 1.900(3) . ?
Cu1 N4 1.961(3) . ?
Cu1 Cu2 1.415(14) . ?
O1 C18 1.318(4) . ?
O2 N6 1.291(4) . ?
O3 N6 1.225(4) . ?
O4 N6 1.236(4) . ?
O5 C35 1.356(4) . ?
O5 Cu2 2.140(14) . ?
N1 N3 1.409(3) . ?
N1 C12 1.287(4) . ?
N1 Cu2 2.436(14) . ?
N2 N5 1.391(4) . ?
N2 C29 1.279(4) . ?
N2 Cu2 1.816(13) . ?
N3 C1 1.433(5) . ?
N3 C7 1.382(5) . ?
N4 C7 1.333(5) . ?
N4 C11 1.351(5) . ?
N4 Cu2 1.972(13) . ?
N5 C11 1.363(5) . ?
N5 C19 1.432(4) . ?
C1 C2 1.371(5) . ?
C1 C6 1.342(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.443(4) . ?
C13 C14 1.407(4) . ?
C13 C18 1.418(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(4) . ?
C15 C16 1.419(4) . ?
C15 C25 1.528(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(4) . ?
C17 C18 1.430(4) . ?
C17 C27 1.547(4) . ?
C19 C20 1.379(5) . ?
C19 C24 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.331(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.525(5) . ?
C25 C36 1.543(5) . ?
C25 C37 1.534(5) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 C28 1.528(4) . ?
C27 C38 1.527(4) . ?
C27 C39 1.539(5) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.453(4) . ?
C30 C31 1.391(4) . ?
C30 C35 1.418(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(4) . ?
C32 C33 1.394(4) . ?
C32 C40 1.527(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(4) . ?
C34 C35 1.403(4) . ?
C34 C42 1.537(4) . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C40 C41 1.538(5) . ?
C40 C44 1.522(5) . ?
C40 C45 1.546(5) . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 C43 1.533(4) . ?
C42 C46 1.534(4) . ?
C42 C47 1.541(4) . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C18 C13 2.1(3) . . . . ?
Cu1 O1 C18 C17 -179.2(2) . . . . ?
Cu1 O2 N6 O3 166.6(2) . . . . ?
Cu1 O2 N6 O4 -13.0(2) . . . . ?
Cu1 N1 N3 C1 145.6(2) . . . . ?
Cu1 N1 N3 C7 -9.5(2) . . . . ?
Cu1 N1 C12 C13 -1.1(3) . . . . ?
Cu1 N4 C7 N3 26.3(2) . . . . ?
Cu1 N4 C7 C8 -154.9(2) . . . . ?
Cu1 N4 C11 N5 -27.6(3) . . . . ?
Cu1 N4 C11 C10 151.6(3) . . . . ?
O1 C18 C13 C12 8.8(4) . . . . ?
O1 C18 C13 C14 -174.6(3) . . . . ?
O1 C18 C17 C16 174.9(3) . . . . ?
O1 C18 C17 C27 -4.7(3) . . . . ?
O5 C35 C30 C29 3.3(4) . . . . ?
O5 C35 C30 C31 -179.7(3) . . . . ?
O5 C35 C34 C33 179.8(3) . . . . ?
O5 C35 C34 C42 -1.5(3) . . . . ?
N1 N3 C1 C2 115.2(3) . . . . ?
N1 N3 C1 C6 -65.7(4) . . . . ?
N1 N3 C7 N4 -11.5(3) . . . . ?
N1 N3 C7 C8 169.7(3) . . . . ?
N1 C12 C13 C14 174.0(3) . . . . ?
N1 C12 C13 C18 -9.3(4) . . . . ?
N2 N5 C11 N4 -17.0(3) . . . . ?
N2 N5 C11 C10 163.9(3) . . . . ?
N2 N5 C19 C20 101.9(3) . . . . ?
N2 N5 C19 C24 -72.1(4) . . . . ?
N2 C29 C30 C31 172.3(3) . . . . ?
N2 C29 C30 C35 -10.7(4) . . . . ?
N3 C1 C2 C3 179.2(4) . . . . ?
N3 C1 C6 C5 -178.7(5) . . . . ?
N3 C7 N4 C11 -171.0(3) . . . . ?
N3 C7 N4 Cu2 -18.9(6) . . . . ?
N3 C7 C8 C9 176.9(4) . . . . ?
N4 C7 C8 C9 -1.8(4) . . . . ?
N4 C11 N5 C19 159.7(3) . . . . ?
N4 C11 C10 C9 3.1(4) . . . . ?
N5 C11 C10 C9 -177.8(4) . . . . ?
N5 C19 C20 C21 -176.7(4) . . . . ?
N5 C19 C24 C23 175.6(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C6 C5 C4 -1.4(6) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C7 C8 C9 C10 -3.5(4) . . . . ?
C8 C9 C10 C11 2.9(5) . . . . ?
C12 C13 C14 C15 174.3(3) . . . . ?
C12 C13 C18 C17 -169.8(3) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C13 C14 C15 C25 -178.2(3) . . . . ?
C13 C18 C17 C16 -6.3(3) . . . . ?
C13 C18 C17 C27 174.0(3) . . . . ?
C14 C15 C16 C17 2.3(3) . . . . ?
C14 C15 C25 C26 -125.2(3) . . . . ?
C14 C15 C25 C36 114.5(3) . . . . ?
C14 C15 C25 C37 -4.7(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C15 C16 C17 C27 -178.4(3) . . . . ?
C16 C17 C27 C28 3.7(3) . . . . ?
C16 C17 C27 C38 -115.9(3) . . . . ?
C16 C17 C27 C39 122.3(3) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C19 C24 C23 C22 0.7(6) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C24 -2.0(6) . . . . ?
C29 C30 C31 C32 176.9(3) . . . . ?
C29 C30 C35 C34 -175.6(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C30 C31 C32 C40 -178.5(3) . . . . ?
C30 C35 C34 C33 -1.4(3) . . . . ?
C30 C35 C34 C42 177.3(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C31 C32 C40 C41 68.3(3) . . . . ?
C31 C32 C40 C44 -170.8(3) . . . . ?
C31 C32 C40 C45 -51.2(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C32 C33 C34 C42 -178.5(3) . . . . ?
C33 C34 C42 C43 -119.5(3) . . . . ?
C33 C34 C42 C46 -1.1(3) . . . . ?
C33 C34 C42 C47 118.3(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.199 0.455 0.122 237.6 72.3 ?
2 0.199 0.045 0.622 237.6 71.8 ?
3 -0.199 0.955 0.378 237.6 72.8 ?
4 -0.199 0.545 0.878 237.6 72.3 ?
5 0.489 0.016 0.730 7.3 0.0 ?
6 0.489 0.484 0.230 7.3 0.0 ?
7 0.511 -0.016 0.270 7.3 0.0 ?
8 0.511 0.516 0.770 7.3 0.0 ?
